# systems

unique_id: 53d0c070ed063c183439591416b64eb1
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Co_ads0", "host": "Nb4C3", "dopant": "Co", "site": "ads0", "depth": 1.5939925443256253, "conv1": -0.00178571, "conv2": 0.00352894, "en1": -1130.01915278, "en2": -1129.97078613, "defecttype": "adsorbate", "extension_factor": 0.9418885257884893, "supercell": 441, "dopant_chemical_potential": -7.035318725, "eform": 2.2624999749998302, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 7e4102c60df3962f216d4897c3ddc4f8
username: fafb
key_value_pairs:
  {"name": "C2H2_Co_int0", "host": "C2H2", "dopant": "Co", "site": "int0", "depth": 0.017885538061470467, "conv1": -10.0407, "conv2": -0.1333869999999999, "en1": -400.4048837, "en2": -406.49535599, "defecttype": "interstitial", "extension_factor": 1.2094203394481478, "supercell": 441, "dopant_chemical_potential": -7.035318725, "eform": 9.66114643500001, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": -1, "converged": false}


unique_id: db60cd146f86155627c6fa114ed35307
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Cr_int0", "host": "Nb4C3", "dopant": "Cr", "site": "int0", "depth": -0.016460890678630286, "conv1": -0.00129378, "conv2": 1.4382e-05, "en1": -1126.12569668, "en2": -1126.18366311, "defecttype": "interstitial", "extension_factor": 1.0509639659966816, "supercell": 441, "dopant_chemical_potential": -9.512811205, "eform": 8.527115474999912, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 8, "converged": true}


unique_id: 1913c2a3ca735db67f16efeb763fcf6b
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Cr_ads0", "host": "Mo2CO2", "dopant": "Cr", "site": "ads0", "depth": 1.815054624685337, "conv1": 0.00356791, "conv2": 0.00561766, "en1": -736.72923985, "en2": -736.74860465, "defecttype": "adsorbate", "extension_factor": 1.0021332730032613, "supercell": 441, "dopant_chemical_potential": -9.512811205, "eform": 2.086636895000036, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 10, "converged": true}


unique_id: fd376cc3889edc4848743e45c19075de
username: fafb
key_value_pairs:
  {"name": "C2H2_Cr_ads0", "host": "C2H2", "dopant": "Cr", "site": "ads0", "depth": 2.5273832625859063, "conv1": -0.000974978, "conv2": -0.0037665, "en1": -414.6055857, "en2": -414.61619815, "defecttype": "adsorbate", "extension_factor": 1.0905377796091198, "supercell": 441, "dopant_chemical_potential": -9.512811205, "eform": 4.017796755000015, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: b5520de6ed0a983765317b1350c67e71
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Cr_ads2", "host": "Ti2CO2", "dopant": "Cr", "site": "ads2", "depth": 1.3369749472611392, "conv1": -0.0164453, "conv2": -0.000340454, "en1": -727.3301902000001, "en2": -727.36189228, "defecttype": "adsorbate", "extension_factor": 0.9213306169814052, "supercell": 441, "dopant_chemical_potential": -9.512811205, "eform": -171.90377254499995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 700ca35307468b7dd8591b36833e17b2
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ba_ads2", "host": "Ti2CO2", "dopant": "Ba", "site": "ads2", "depth": 1.784376440740469, "conv1": -0.00226405, "conv2": -8.429459999999999e-05, "en1": -724.30629171, "en2": -724.32209728, "defecttype": "adsorbate", "extension_factor": 0.9265475457990844, "supercell": 441, "dopant_chemical_potential": -1.90654936, "eform": -176.47023938999993, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 8448809db297ffba4be005d036a829f9
username: fafb
key_value_pairs:
  {"name": "C2H2_Ba_ads0", "host": "C2H2", "dopant": "Ba", "site": "ads0", "depth": 3.07434993733606, "conv1": -0.00299151, "conv2": -0.00829469, "en1": -409.27746713, "en2": -409.26890118, "defecttype": "adsorbate", "extension_factor": 1.0661931109071678, "supercell": 441, "dopant_chemical_potential": -1.90654936, "eform": 1.7588318800000171, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 9be00bc656f4fc938e9ea30bc1f95fa5
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Te_ads2", "host": "Bi2I6", "dopant": "Te", "site": "ads2", "depth": 1.4660226979500603, "conv1": 1.46378, "conv2": 0.796136, "en1": -87.13034214, "en2": -87.97618082, "defecttype": "adsorbate", "extension_factor": 1.0518506586634806, "supercell": 221, "dopant_chemical_potential": -3.14365439, "eform": -1.4243937699999891, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 257f7c4e9437eea2bcfb9f6439d767bf
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ba_int0", "host": "Nb4C3", "dopant": "Ba", "site": "int0", "depth": -0.14071640745565855, "conv1": -0.00408033, "conv2": -0.00474773, "en1": -1106.38092001, "en2": -1106.39156646, "defecttype": "interstitial", "extension_factor": 1.5544687308762566, "supercell": 441, "dopant_chemical_potential": -1.90654936, "eform": 20.712950279999987, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: ad4954bd82ac07d6a9157efa7de8e7ca
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ba_ads0", "host": "Mo2CO2", "dopant": "Ba", "site": "ads0", "depth": 1.9732481081539068, "conv1": 0.0358981, "conv2": -0.00976976, "en1": -733.9896919, "en2": -734.19268176, "defecttype": "adsorbate", "extension_factor": 0.9362009261272368, "supercell": 441, "dopant_chemical_potential": -1.90654936, "eform": -2.9637020600000445, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 992f241bca0c6352ac200adf0d03a941
username: fafb
key_value_pairs:
  {"name": "C2H2_S_ads1", "host": "C2H2", "dopant": "S", "site": "ads1", "depth": 2.2859823730760342, "conv1": -0.00452432, "conv2": -0.00110976, "en1": -410.24693911, "en2": -410.3109596000001, "defecttype": "adsorbate", "extension_factor": 1.5122588815493785, "supercell": 441, "dopant_chemical_potential": -3.50545684, "eform": 2.315680940000028, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 3da9b8df5d9e2c6f042094b5fccfca04
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Zr_int0", "host": "Bi2I6", "dopant": "Zr", "site": "int0", "depth": -0.06484298302293334, "conv1": -4.28078, "conv2": 3.0405, "en1": -69.74939609999998, "en2": -67.99183876, "defecttype": "interstitial", "extension_factor": 1.2635629669265895, "supercell": 221, "dopant_chemical_potential": -8.521698665, "eform": 23.937992565000016, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 2, "converged": false}


unique_id: 2619daa1d07d3df23301c5322459a96b
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Tb_ads1", "host": "Bi2I6", "dopant": "Tb", "site": "ads1", "depth": 1.6320791555703855, "conv1": -0.2602239999999999, "conv2": 0.918577, "en1": -93.67469737, "en2": -92.65467037, "defecttype": "adsorbate", "extension_factor": 0.9447789239915017, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 45db124e556750256d811be95c04d96d
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Cu_ads1", "host": "Ti2CO2", "dopant": "Cu", "site": "ads1", "depth": 1.5565953591332842, "conv1": -0.0238227, "conv2": -0.000217795, "en1": -721.06217328, "en2": -721.15616061, "defecttype": "adsorbate", "extension_factor": 0.9183053613751876, "supercell": 441, "dopant_chemical_potential": -3.7298232125, "eform": -171.4810288675, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 2f52db74337a69b16a765b37ab4173d2
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Au_ads0", "host": "Nb4C3", "dopant": "Au", "site": "ads0", "depth": 1.6744738095654235, "conv1": -0.0027098, "conv2": -3.94036e-05, "en1": -1128.13454692, "en2": -1128.13555829, "defecttype": "adsorbate", "extension_factor": 0.9645373430447828, "supercell": 441, "dopant_chemical_potential": -3.2074311425, "eform": 0.2698402324998463, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 609b98968fdbe1ee2a2693f259a96613
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Au_int0", "host": "Mo2CO2", "dopant": "Au", "site": "int0", "depth": -0.06203790383912171, "conv1": 0.00347692, "conv2": 0.0976511, "en1": -703.33731969, "en2": -707.22740518, "defecttype": "interstitial", "extension_factor": 3.0094004556443847, "supercell": 441, "dopant_chemical_potential": -3.2074311425, "eform": 25.302456302499976, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: e8eb515d2220f2d8cffdbfae65a6944f
username: fafb
key_value_pairs:
  {"name": "C2H2_Au_int0", "host": "C2H2", "dopant": "Au", "site": "int0", "depth": -0.002094458110811529, "conv1": -2.28542, "conv2": 0.919714, "en1": -346.57489042, "en2": -353.96391698, "defecttype": "interstitial", "extension_factor": 1.0533425392960791, "supercell": 441, "dopant_chemical_potential": -3.2074311425, "eform": 58.3646978625, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 994626fb7589fb216fc6dae5d02cea39
username: fafb
key_value_pairs:
  {"name": "As2_Tc_int1", "host": "As2", "dopant": "Tc", "site": "int1", "depth": 0.003810996495889732, "conv1": 0.0445657, "conv2": 0.00258257, "en1": -86.80300597, "en2": -86.75704584, "defecttype": "interstitial", "extension_factor": 1.2150167027460066, "supercell": 331, "dopant_chemical_potential": -10.341723195, "eform": 3.2064807349999995, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 1fe220c1b7cca9ee4525c0405eee01b1
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Pm_ads1", "host": "Bi2I6", "dopant": "Pm", "site": "ads1", "depth": 1.722516545890516, "conv1": 0.147294, "conv2": -0.0191894, "en1": -93.61049319, "en2": -93.31478437, "defecttype": "adsorbate", "extension_factor": 0.9482222526085002, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: ab31c28a467dc212bbeabaa57ec19d78
username: fafb
key_value_pairs:
  {"name": "CNb2O2_W_ads0", "host": "Nb2CO2", "dopant": "W", "site": "ads0", "depth": 1.8206501163941815, "conv1": -0.0009799589999999, "conv2": -7.968729999999999e-05, "en1": -773.93657115, "en2": -773.98390062, "defecttype": "adsorbate", "extension_factor": 0.9799138559980064, "supercell": 441, "dopant_chemical_potential": -12.932701305, "eform": 6.6788013549999965, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: ffd5672b30390613738cb16f50c7c13d
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Sc_ads1", "host": "Nb4C3", "dopant": "Sc", "site": "ads1", "depth": 1.6108752725463689, "conv1": -0.00430262, "conv2": -0.000687356, "en1": -1130.88885979, "en2": -1130.89268131, "defecttype": "adsorbate", "extension_factor": 0.9394377526273354, "supercell": 441, "dopant_chemical_potential": -6.249091255, "eform": 0.5543773249999653, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: b0487999c5a8e396bc0dc3a07ec44d7e
username: fafb
key_value_pairs:
  {"name": "C2H2_Sc_int1", "host": "C2H2", "dopant": "Sc", "site": "int1", "depth": -2.6695715118741994, "conv1": -0.33875, "conv2": -0.00392706, "en1": -402.41858672, "en2": -402.85496629, "defecttype": "adsorbate", "extension_factor": 2.0557286568910857, "supercell": 441, "dopant_chemical_potential": -6.249091255, "eform": 12.515308665000026, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: 746e86b35d72c58bd6bd7e6aab91d5e9
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Y_ads0", "host": "Mo2CO2", "dopant": "Y", "site": "ads0", "depth": 1.7946223721338825, "conv1": 0.018611, "conv2": -0.00659874, "en1": -735.89379074, "en2": -736.09136652, "defecttype": "adsorbate", "extension_factor": 0.9517690303877054, "supercell": 441, "dopant_chemical_potential": -6.42870606, "eform": -0.3402301199999691, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 17dbbd753c78aef2b11eea40859927e3
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_C_ads2", "host": "Ti2CO2", "dopant": "C", "site": "ads2", "depth": 0.4277097517117639, "conv1": -0.00457127, "conv2": -7.42401e-05, "en1": -721.12269051, "en2": -721.13799426, "defecttype": "interstitial", "extension_factor": 0.9898570651764068, "supercell": 441, "dopant_chemical_potential": -9.2282470075, "eform": -165.9644387225, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 920bb31e87c89dad4ac5b2ff92259c5c
username: fafb
key_value_pairs:
  {"name": "BiITe_Ce_ads4", "host": "BiITe", "dopant": "Ce", "site": "ads4", "depth": -2.0173718706938426, "conv1": -1.34127, "conv2": -0.292021, "en1": -99.15499997, "en2": -98.11288342, "defecttype": "adsorbate", "extension_factor": 0.9662776024471246, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: dc0ee8942d8bd0f8e76dac6b3e7be9ad
username: fafb
key_value_pairs:
  {"name": "As2_Au_int1", "host": "As2", "dopant": "Au", "site": "int1", "depth": -0.0037864899191802303, "conv1": -0.0155237, "conv2": -0.0346286, "en1": -79.56003987, "en2": -79.6451187, "defecttype": "interstitial", "extension_factor": 1.1958196369481089, "supercell": 331, "dopant_chemical_potential": -3.2074311425, "eform": 3.184115822500005, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: f8d28ac1f17806b5550bea996ded9bca
username: fafb
key_value_pairs:
  {"name": "C2H2_Tc_int0", "host": "C2H2", "dopant": "Tc", "site": "int0", "depth": -0.12129751480517227, "conv1": -1.63883, "conv2": -0.484489, "en1": -383.35183218, "en2": -398.58788479, "defecttype": "interstitial", "extension_factor": 1.9894932913821048, "supercell": 441, "dopant_chemical_potential": -10.341723195, "eform": 20.87502210500004, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: de5b9e775cc5b84c3ed3652049685297
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Tc_int0", "host": "Mo2CO2", "dopant": "Tc", "site": "int0", "depth": -0.00617379418448981, "conv1": -0.0430908, "conv2": -0.000841828, "en1": -726.58357924, "en2": -726.73173337, "defecttype": "interstitial", "extension_factor": 2.7200287644070817, "supercell": 441, "dopant_chemical_potential": -10.341723195, "eform": 12.932420164999956, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 11, "converged": true}


unique_id: 49dd288235088b67485ac3f2ab3051a4
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Tc_ads0", "host": "Nb4C3", "dopant": "Tc", "site": "ads0", "depth": 1.6553330621039255, "conv1": -0.00171789, "conv2": -3.00587e-05, "en1": -1132.18422588, "en2": -1132.18456666, "defecttype": "adsorbate", "extension_factor": 0.9153059764701124, "supercell": 441, "dopant_chemical_potential": -10.341723195, "eform": 3.355123914999936, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: a7aab4e79f991d5efaecd43f85b04255
username: fafb
key_value_pairs:
  {"name": "BiITe_Lu_ads0", "host": "BiITe", "dopant": "Lu", "site": "ads0", "depth": 2.540763450981194, "conv1": -0.00216841, "conv2": 0.000561224, "en1": -88.57325214, "en2": -88.58234636, "defecttype": "adsorbate", "extension_factor": 0.9507510029809102, "supercell": 331, "dopant_chemical_potential": -4.452474715, "eform": 3.435820714999997, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": true}


unique_id: 493f46e4b56ad7e24e4fd3a380e8c2c6
username: fafb
key_value_pairs:
  {"name": "As2_Cu_ads2", "host": "As2", "dopant": "Cu", "site": "ads2", "depth": 3.0753244463597778, "conv1": -0.00443754, "conv2": -4.43693e-05, "en1": -81.80642146, "en2": -81.8252021, "defecttype": "adsorbate", "extension_factor": 0.9791997450616796, "supercell": 331, "dopant_chemical_potential": -3.7298232125, "eform": 1.5264244925000043, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 99988f4b761720f93752ac7e3bc0edfa
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Zn_ads2", "host": "Bi2I6", "dopant": "Zn", "site": "ads2", "depth": 0.8905744546651437, "conv1": 0.033378, "conv2": -0.0178439, "en1": -87.49638169, "en2": -87.53358045, "defecttype": "interstitial", "extension_factor": 1.0628072964058046, "supercell": 221, "dopant_chemical_potential": -1.09682738, "eform": -3.028620409999996, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": true}


unique_id: c9368c671afb19db44cf00a7a39ba276
username: fafb
key_value_pairs:
  {"name": "CNb2O2_V_ads2", "host": "Nb2CO2", "dopant": "V", "site": "ads2", "depth": 1.305846291183565, "conv1": -0.00124668, "conv2": -3.51825e-05, "en1": -775.32146635, "en2": -775.31814873, "defecttype": "adsorbate", "extension_factor": 0.8897561432791727, "supercell": 441, "dopant_chemical_potential": -8.99443121, "eform": 1.4062831500000197, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 84400810d785436b0746c875e87a865c
username: fafb
key_value_pairs:
  {"name": "As2_Zr_ads1", "host": "As2", "dopant": "Zr", "site": "ads1", "depth": 3.3127206179516744, "conv1": -0.00739707, "conv2": -0.0158829, "en1": -85.33537864, "en2": -86.06472134, "defecttype": "adsorbate", "extension_factor": 0.8549897036502162, "supercell": 331, "dopant_chemical_potential": -8.521698665, "eform": 2.078780704999998, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 992d1a0a59a1c34d8518482059acd96b
username: fafb
key_value_pairs:
  {"name": "As2_Y_int1", "host": "As2", "dopant": "Y", "site": "int1", "depth": 0.007866836877417927, "conv1": -0.00533835, "conv2": -0.00711324, "en1": -83.63822361, "en2": -83.75427158, "defecttype": "interstitial", "extension_factor": 1.2387210650952043, "supercell": 331, "dopant_chemical_potential": -6.42870606, "eform": 2.2962378600000086, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 2f797f5c2f730563da2fbd7b5f93538a
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Nb_int0", "host": "Nb2CO2", "dopant": "Nb", "site": "int0", "depth": 0.6896207374446371, "conv1": -0.552117, "conv2": -0.0264524, "en1": -767.11733431, "en2": -768.21345154, "defecttype": "interstitial", "extension_factor": 1.402763807860767, "supercell": 441, "dopant_chemical_potential": -10.22726841, "eform": 9.743817539999933, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: 1a70bc678bf306419682550072b51be7
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Zn_ads2", "host": "Nb4C3", "dopant": "Zn", "site": "ads2", "depth": 1.5706189303876743, "conv1": -0.00430132, "conv2": -3.0467800000000003e-05, "en1": -1126.23545401, "en2": -1126.2368238, "defecttype": "adsorbate", "extension_factor": 0.9929654468213142, "supercell": 441, "dopant_chemical_potential": -1.09682738, "eform": 0.057970959999998, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 4df16106a26c74fd560a59e433be620b
username: fafb
key_value_pairs:
  {"name": "BiITe_Gd_ads2", "host": "BiITe", "dopant": "Gd", "site": "ads2", "depth": 1.8241870815006345, "conv1": 0.7794840000000001, "conv2": -1.24629, "en1": -95.59421262, "en2": -96.66341697, "defecttype": "adsorbate", "extension_factor": 0.9464145981188312, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: c9a6d2650b4e9581495e9df110860f1f
username: fafb
key_value_pairs:
  {"name": "C2H2_Zn_int2", "host": "C2H2", "dopant": "Zn", "site": "int2", "depth": 2.0963264589334196, "conv1": -0.665867, "conv2": -0.211859, "en1": -377.09320246, "en2": -384.96082168, "defecttype": "adsorbate", "extension_factor": 1.9355337147510363, "supercell": 441, "dopant_chemical_potential": -1.09682738, "eform": 25.25718940000004, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 6, "converged": false}


unique_id: 49b7c7109078317fa915e95064fb3938
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Zn_int0", "host": "Ti2CO2", "dopant": "Zn", "site": "int0", "depth": -0.005103647132461045, "conv1": -0.00448537, "conv2": -0.00064172, "en1": -713.14097048, "en2": -713.16869446, "defecttype": "interstitial", "extension_factor": 1.391605608606051, "supercell": 441, "dopant_chemical_potential": -1.09682738, "eform": -166.12655854999994, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 89a77f3fdda58bd9cf12de5f9d743e9f
username: fafb
key_value_pairs:
  {"name": "BiITe_K_ads3", "host": "BiITe", "dopant": "K", "site": "ads3", "depth": -2.721415287814403, "conv1": 0.929213, "conv2": -0.288011, "en1": -90.52842481, "en2": -91.10770536, "defecttype": "adsorbate", "extension_factor": 0.996975892851238, "supercell": 331, "dopant_chemical_potential": -1.04398594, "eform": -2.4980270599999974, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: f1cc1db0e5cbdfc25bb59e6fd4b74354
username: fafb
key_value_pairs:
  {"name": "BiITe_Ta_ads3", "host": "BiITe", "dopant": "Ta", "site": "ads3", "depth": -2.239232317228936, "conv1": -0.215057, "conv2": 0.0936292, "en1": -95.72414131, "en2": -95.44102842, "defecttype": "adsorbate", "extension_factor": 0.9773677331632512, "supercell": 331, "dopant_chemical_potential": -11.81970551, "eform": 3.944369450000005, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 6369eb41beb1d6a546a2c0ba6fd6c131
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Bi_int4", "host": "Bi2I6", "dopant": "Bi", "site": "int4", "depth": 0.9937573811281007, "conv1": 0.253353, "conv2": -0.957476, "en1": -91.11621941, "en2": -91.72387985, "defecttype": "interstitial", "extension_factor": 1.032084087753593, "supercell": 221, "dopant_chemical_potential": -3.8828783716666666, "eform": -4.432868818333329, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 64ac074e872b25c55ab33000222a4bd0
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Tc_ads0", "host": "Bi2I6", "dopant": "Tc", "site": "ads0", "depth": 2.311739851763879, "conv1": 0.4589609999999999, "conv2": -0.485865, "en1": -91.39611493, "en2": -91.86328069, "defecttype": "adsorbate", "extension_factor": 0.9873091978785508, "supercell": 221, "dopant_chemical_potential": -10.341723195, "eform": 1.8865751650000109, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 4, "converged": false}


unique_id: ec80e698d3a68e59161190687ac3ffeb
username: fafb
key_value_pairs:
  {"name": "BiITe_V_int3", "host": "BiITe", "dopant": "V", "site": "int3", "depth": 0.41985421645671683, "conv1": -2.14215, "conv2": -0.826031, "en1": -101.07156673, "en2": -100.69000268, "defecttype": "interstitial", "extension_factor": 1.0607810855204596, "supercell": 331, "dopant_chemical_potential": -8.99443121, "eform": -4.129879110000006, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 1afcf6e53f0232b5c93218776fb67f20
username: fafb
key_value_pairs:
  {"name": "BiITe_Yb_ads1", "host": "BiITe", "dopant": "Yb", "site": "ads1", "depth": 2.0265314032839097, "conv1": 0.603783, "conv2": -1.352, "en1": -91.92900606, "en2": -93.27814952, "defecttype": "adsorbate", "extension_factor": 0.9515345624111412, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: e349825e2cc91a391a0995bf6e332453
username: fafb
key_value_pairs:
  {"name": "BiITe_Ni_ads2", "host": "BiITe", "dopant": "Ni", "site": "ads2", "depth": 1.130570328557048, "conv1": -0.722102, "conv2": -0.222473, "en1": -93.41091116, "en2": -93.74779409, "defecttype": "adsorbate", "extension_factor": 0.972033593767044, "supercell": 331, "dopant_chemical_potential": -5.469610195, "eform": -0.7124915349999998, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 4556efea7f72b73ec13057217f1aaa72
username: fafb
key_value_pairs:
  {"name": "Bi2I6_F_ads0", "host": "Bi2I6", "dopant": "F", "site": "ads0", "depth": 2.0496270408450665, "conv1": 0.119892, "conv2": 0.404433, "en1": -86.54184864, "en2": -86.80059588, "defecttype": "adsorbate", "extension_factor": 1.004612592011013, "supercell": 221, "dopant_chemical_potential": -1.8299670325, "eform": -1.5624961874999963, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: c1b83b78cf904c0c717b0dc81507cfd3
username: fafb
key_value_pairs:
  {"name": "C2H2_I_int1", "host": "C2H2", "dopant": "I", "site": "int1", "depth": -2.9386823338661543, "conv1": -0.8596459999999999, "conv2": -0.000945966, "en1": -395.37599788, "en2": -397.27707853, "defecttype": "adsorbate", "extension_factor": 3.630575312153537, "supercell": 441, "dopant_chemical_potential": -1.522929255, "eform": 13.367034425000035, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": -2, "converged": false}


unique_id: a649d46e40b7c4296dc666ed54ff8a2c
username: fafb
key_value_pairs:
  {"name": "BiITe_Ge_ads0", "host": "BiITe", "dopant": "Ge", "site": "ads0", "depth": 2.341239423226588, "conv1": 0.0223721, "conv2": 0.0965526999999999, "en1": -89.0868668, "en2": -89.14800247, "defecttype": "adsorbate", "extension_factor": 0.998236327661794, "supercell": 331, "dopant_chemical_potential": -4.507869405, "eform": 2.9255592950000056, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": true}


unique_id: eb9754da46ea9fc888c8eefcbc7a0c22
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Sc_ads1", "host": "Bi2I6", "dopant": "Sc", "site": "ads1", "depth": 1.4854367472986216, "conv1": -0.85324, "conv2": 0.535501, "en1": -97.43592842, "en2": -95.33922207, "defecttype": "adsorbate", "extension_factor": 0.9605298871372692, "supercell": 221, "dopant_chemical_potential": -6.249091255, "eform": -5.681998154999999, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 14acf3d3a77f30d33fc901c51b59968e
username: fafb
key_value_pairs:
  {"name": "C2H2_Pm_int1", "host": "C2H2", "dopant": "Pm", "site": "int1", "depth": -2.894098434764682, "conv1": 0.24184, "conv2": -0.117169, "en1": -386.06755813, "en2": -395.47319414, "defecttype": "adsorbate", "extension_factor": 3.8967990315241336, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": -4, "converged": false}


unique_id: dd0459c77808eac64db833215890cc8a
username: fafb
key_value_pairs:
  {"name": "BiITe_Hf_int1", "host": "BiITe", "dopant": "Hf", "site": "int1", "depth": 0.07726629455967257, "conv1": -0.930984, "conv2": 1.62411, "en1": -99.98223285, "en2": -69.76747364, "defecttype": "interstitial", "extension_factor": 1.271252286195498, "supercell": 331, "dopant_chemical_potential": -9.92359994, "eform": 27.72181866, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 335b2d261d674294b39ab9c31256b6a9
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Pm_ads1", "host": "Nb4C3", "dopant": "Pm", "site": "ads1", "depth": 1.6624298535287763, "conv1": -0.00250798, "conv2": 3.56913e-05, "en1": -1129.75137481, "en2": -1129.75989886, "defecttype": "adsorbate", "extension_factor": 0.9339487568100272, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 859d23572e6734fba9befb7f0c9186c2
username: fafb
key_value_pairs:
  {"name": "BiITe_Mg_ads1", "host": "BiITe", "dopant": "Mg", "site": "ads1", "depth": 1.7880658462024943, "conv1": 1.94124, "conv2": -0.4733779999999999, "en1": -90.0926991, "en2": -91.0352652, "defecttype": "adsorbate", "extension_factor": 0.9737306022518128, "supercell": 331, "dopant_chemical_potential": -1.502700195, "eform": -1.9668726449999976, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 61ce3d160d7edc05f53da6555279a9b3
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Au_ads0", "host": "Bi2I6", "dopant": "Au", "site": "ads0", "depth": 2.3264073071195455, "conv1": -0.8592489999999999, "conv2": 0.8098609999999999, "en1": -86.4979635, "en2": -85.45877726, "defecttype": "adsorbate", "extension_factor": 0.9895455135560388, "supercell": 221, "dopant_chemical_potential": -3.2074311425, "eform": 1.1567865425000017, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: aafd6a7948ed92031c6a065bebff97d9
username: fafb
key_value_pairs:
  {"name": "BiITe_Cd_ads5", "host": "BiITe", "dopant": "Cd", "site": "ads5", "depth": -1.4852785424895432, "conv1": 1.49048, "conv2": 0.729394, "en1": -89.09504663, "en2": -89.98172429, "defecttype": "adsorbate", "extension_factor": 0.9881327509312896, "supercell": 331, "dopant_chemical_potential": -0.76510757, "eform": -1.6509243600000023, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: c092004f0d6f07dcd80f94dfce70fc46
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Cu_int3", "host": "Bi2I6", "dopant": "Cu", "site": "int3", "depth": 0.48817967025395675, "conv1": -1.12279, "conv2": 1.67698, "en1": -90.9701792, "en2": -89.76272223, "defecttype": "interstitial", "extension_factor": 1.053831752040009, "supercell": 221, "dopant_chemical_potential": -3.7298232125, "eform": -2.6247663574999875, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: a3c64b37e108bab3b299a1856593ba91
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Zr_ads0", "host": "Mo2CO2", "dopant": "Zr", "site": "ads0", "depth": 1.7683305542574774, "conv1": 0.0015347999999999, "conv2": 0.000989317, "en1": -735.62131874, "en2": -735.75349403, "defecttype": "adsorbate", "extension_factor": 0.9634663146376008, "supercell": 441, "dopant_chemical_potential": -8.521698665, "eform": 2.090634975000027, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 9131a7a268de584d55153d12439d8975
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Tb_ads1", "host": "Nb4C3", "dopant": "Tb", "site": "ads1", "depth": 1.6486670139002282, "conv1": -0.00388229, "conv2": -0.00179412, "en1": -1129.43069971, "en2": -1129.43641198, "defecttype": "adsorbate", "extension_factor": 0.9271349238182434, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: c108b964ff31bb3bca6b9f0995e291ae
username: fafb
key_value_pairs:
  {"name": "C2H2_Zr_ads0", "host": "C2H2", "dopant": "Zr", "site": "ads0", "depth": 2.6180209981512377, "conv1": -0.0022649, "conv2": -0.0028638, "en1": -411.58325511, "en2": -411.62017311, "defecttype": "adsorbate", "extension_factor": 1.0160640742416165, "supercell": 441, "dopant_chemical_potential": -8.521698665, "eform": 6.022709255000023, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: d71232dc51e9f7cd2820be63c9266586
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Zr_ads2", "host": "Ti2CO2", "dopant": "Zr", "site": "ads2", "depth": 2.676751417338264, "conv1": -0.0331341, "conv2": 9.30014e-05, "en1": -722.27344543, "en2": -722.03416608, "defecttype": "adsorbate", "extension_factor": 1.4795314515595972, "supercell": 441, "dopant_chemical_potential": -8.521698665, "eform": -167.56715888499994, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": -3, "converged": true}


unique_id: 61a20ba401ba1b314aa423355f5a6341
username: fafb
key_value_pairs:
  {"name": "C2H2_Tb_int1", "host": "C2H2", "dopant": "Tb", "site": "int1", "depth": -2.563482314681717, "conv1": 0.332839, "conv2": -0.01265, "en1": -382.97150467, "en2": -387.11296409, "defecttype": "adsorbate", "extension_factor": 3.3824994895353413, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: 622ce34925c798fca50374c93f317981
username: fafb
key_value_pairs:
  {"name": "BiITe_W_int1", "host": "BiITe", "dopant": "W", "site": "int1", "depth": -0.08833301534222746, "conv1": -1.34559, "conv2": 0.428958, "en1": -97.40187648, "en2": -97.70383143, "defecttype": "interstitial", "extension_factor": 1.2117977751193292, "supercell": 331, "dopant_chemical_potential": -12.932701305, "eform": 2.794562235000006, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 2, "converged": false}


unique_id: ea99f9d8aa3b52d0faaadad00e591ca1
username: fafb
key_value_pairs:
  {"name": "C2H2_Te_int2", "host": "C2H2", "dopant": "Te", "site": "int2", "depth": 2.978562274507146, "conv1": 0.6295729999999999, "conv2": -0.00329561, "en1": -396.36045867, "en2": -397.4227844, "defecttype": "adsorbate", "extension_factor": 3.7126399419814686, "supercell": 441, "dopant_chemical_potential": -3.14365439, "eform": 14.842053690000006, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: 10b2427a291983e0101c526127e2eebe
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Te_int0", "host": "Ti2CO2", "dopant": "Te", "site": "int0", "depth": 0.017645456783493454, "conv1": -0.00315845, "conv2": -0.00577299, "en1": -712.18615831, "en2": -712.17122853, "defecttype": "interstitial", "extension_factor": 1.4406823894350378, "supercell": 441, "dopant_chemical_potential": -3.14365439, "eform": -163.08226560999995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 86f1706eda6a0560fc2a1737be55b63f
username: fafb
key_value_pairs:
  {"name": "CMo2O2_C_int0", "host": "Mo2CO2", "dopant": "C", "site": "int0", "depth": 0.4999944223909514, "conv1": -0.0340911999999999, "conv2": -0.00189458, "en1": -735.20110215, "en2": -735.5293565000001, "defecttype": "interstitial", "extension_factor": 1.1470370651393675, "supercell": 441, "dopant_chemical_potential": -9.2282470075, "eform": 3.021320847500034, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: df8d6851c468052ba5518a689cf74bcf
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Te_ads2", "host": "Nb4C3", "dopant": "Te", "site": "ads2", "depth": 1.585248842849614, "conv1": -0.000863983, "conv2": -8.1563e-05, "en1": -1131.10574059, "en2": -1131.10318806, "defecttype": "adsorbate", "extension_factor": 0.978793320984831, "supercell": 441, "dopant_chemical_potential": -3.14365439, "eform": -2.761566290000184, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 17a2179792d1ba11842bc2f98c25353d
username: fafb
key_value_pairs:
  {"name": "BiITe_Ru_ads1", "host": "BiITe", "dopant": "Ru", "site": "ads1", "depth": 1.6921653280351217, "conv1": -0.863383, "conv2": 0.0946036, "en1": -95.18387229, "en2": -94.07621015, "defecttype": "adsorbate", "extension_factor": 0.960040215768784, "supercell": 331, "dopant_chemical_potential": -9.241992205, "eform": 2.7314744150000063, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 4, "converged": false}


unique_id: dff3dbb1fecfbb8481384bb1d726745b
username: fafb
key_value_pairs:
  {"name": "As2_B_ads0", "host": "As2", "dopant": "B", "site": "ads0", "depth": 3.6381709490167986, "conv1": -0.00324207, "conv2": 0.00199155, "en1": -81.46518945, "en2": -81.41709399999999, "defecttype": "adsorbate", "extension_factor": 0.9753956748176108, "supercell": 331, "dopant_chemical_potential": -6.7059564875, "eform": 4.910665867499997, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 5ff023c0b171deb8b4bde93017d30d8e
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Cr_int0", "host": "Bi2I6", "dopant": "Cr", "site": "int0", "depth": 0.08970740613389994, "conv1": -0.539871, "conv2": -1.32484, "en1": -92.95442409, "en2": -92.56054914, "defecttype": "interstitial", "extension_factor": 1.182139745447094, "supercell": 221, "dopant_chemical_potential": -9.512811205, "eform": 0.3603947250000008, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 4, "converged": false}


unique_id: f89b1284a4caad454781ad4183e30a76
username: fafb
key_value_pairs:
  {"name": "C3Nb4_N_int1", "host": "Nb4C3", "dopant": "N", "site": "int1", "depth": -0.7255572100744364, "conv1": -0.0369013, "conv2": 0.0117076, "en1": -1128.61735109, "en2": -1128.86527475, "defecttype": "interstitial", "extension_factor": 1.0802789998374995, "supercell": 441, "dopant_chemical_potential": -8.34141351, "eform": 4.674106139999884, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 3f52eb0d079631598c5c561dc6d1a6c3
username: fafb
key_value_pairs:
  {"name": "C3Nb4_S_ads1", "host": "Nb4C3", "dopant": "S", "site": "ads1", "depth": 1.4909920900596603, "conv1": -0.00418127, "conv2": 0.000464294, "en1": -1132.43190614, "en2": -1132.42546478, "defecttype": "adsorbate", "extension_factor": 0.9725912725581548, "supercell": 441, "dopant_chemical_potential": -3.50545684, "eform": -3.7220405600001754, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 97f5241939dad67d8ebae36f11cfac8a
username: fafb
key_value_pairs:
  {"name": "CNb2O2_P_ads0", "host": "Nb2CO2", "dopant": "P", "site": "ads0", "depth": 1.6927222868490654, "conv1": -0.00461912, "conv2": -7.7798e-05, "en1": -770.61781755, "en2": -770.57866759, "defecttype": "adsorbate", "extension_factor": 1.0135209525047422, "supercell": 441, "dopant_chemical_potential": -5.37555892, "eform": 2.526891999999972, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 48c7211d8a5aab4cc755fde9d53213db
username: fafb
key_value_pairs:
  {"name": "BiITe_Rh_int1", "host": "BiITe", "dopant": "Rh", "site": "int1", "depth": -0.02197202763379561, "conv1": -0.314584, "conv2": -0.475896, "en1": -94.22354055, "en2": -94.6937688, "defecttype": "interstitial", "extension_factor": 1.1463162008503172, "supercell": 331, "dopant_chemical_potential": -7.24930329, "eform": 0.1212268499999993, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 3, "converged": false}


unique_id: 9d6c0b697631316578e875ae197a7f28
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Co_ads0", "host": "Bi2I6", "dopant": "Co", "site": "ads0", "depth": 2.224681140249059, "conv1": 1.1962700000000002, "conv2": -0.639269, "en1": -87.99875934, "en2": -87.95517337, "defecttype": "adsorbate", "extension_factor": 0.9762886250738452, "supercell": 221, "dopant_chemical_potential": -7.035318725, "eform": 2.488278015000009, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: aa38930bf791bb07004df70684e010fb
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ag_ads0", "host": "Nb2CO2", "dopant": "Ag", "site": "ads0", "depth": 1.906646415574995, "conv1": -0.00335652, "conv2": -0.00632377, "en1": -768.54157137, "en2": -768.49093046, "defecttype": "adsorbate", "extension_factor": 1.0098115192043369, "supercell": 441, "dopant_chemical_potential": -2.7174974175, "eform": 1.9565676275000228, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 5ee1a5da7fb8f9b33f9b8baa7bb102ac
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Rb_ads1", "host": "Nb2CO2", "dopant": "Rb", "site": "ads1", "depth": 2.0077751140887736, "conv1": -0.004247, "conv2": -0.0005257209999999, "en1": -770.91449169, "en2": -770.91766131, "defecttype": "adsorbate", "extension_factor": 0.9671682982382837, "supercell": 441, "dopant_chemical_potential": -0.933634225, "eform": -2.25402641499999, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 1f0f886eab70ed9504080af376956364
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Cs_int2", "host": "Bi2I6", "dopant": "Cs", "site": "int2", "depth": -0.15264614630141188, "conv1": 0.41181, "conv2": 0.277657, "en1": -87.54606563, "en2": -88.04348389, "defecttype": "interstitial", "extension_factor": 1.19298096593299, "supercell": 221, "dopant_chemical_potential": -0.847900625, "eform": -3.7874506049999983, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: ab5a42fcd2d804f6d883c537d8c1ca76
username: fafb
key_value_pairs:
  {"name": "BiITe_In_ads0", "host": "BiITe", "dopant": "In", "site": "ads0", "depth": 2.515539677744697, "conv1": 0.293228, "conv2": 0.271293, "en1": -91.16730877, "en2": -90.1955198, "defecttype": "adsorbate", "extension_factor": 1.0305521244626756, "supercell": 331, "dopant_chemical_potential": -2.5362335, "eform": -0.0935939399999998, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 50e716fc292d046989e64d168c584a65
username: fafb
key_value_pairs:
  {"name": "Bi2I6_S_int4", "host": "Bi2I6", "dopant": "S", "site": "int4", "depth": -0.0008719672024358322, "conv1": -0.924167, "conv2": 0.0973188, "en1": -86.70768166, "en2": -86.64057365, "defecttype": "interstitial", "extension_factor": 1.0200176756706625, "supercell": 221, "dopant_chemical_potential": -3.50545684, "eform": 0.2730158500000135, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: c6ca2120e75860b87ccf9eda70f2cdf3
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ga_ads1", "host": "Nb4C3", "dopant": "Ga", "site": "ads1", "depth": 1.5754921168336802, "conv1": -0.0036431, "conv2": -3.80223e-06, "en1": -1128.18731955, "en2": -1128.1838623, "defecttype": "adsorbate", "extension_factor": 0.9835579361042864, "supercell": 441, "dopant_chemical_potential": -2.92144759375, "eform": -0.0644473262501916, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 2c895ca336a47b61430278525ee4e317
username: fafb
key_value_pairs:
  {"name": "C2H2_O_int0", "host": "C2H2", "dopant": "O", "site": "int0", "depth": -0.0017360146442198018, "conv1": -0.00452482, "conv2": -0.0007927969999999, "en1": -398.82687689, "en2": -398.84093275, "defecttype": "interstitial", "extension_factor": 1.020961309385508, "supercell": 441, "dopant_chemical_potential": -4.953416425, "eform": 15.23366737500004, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": -2, "converged": true}


unique_id: d2734183ca946e3024635bb40b25879f
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Tl_int0", "host": "Nb2CO2", "dopant": "Tl", "site": "int0", "depth": -0.2418191295220678, "conv1": 0.0367208, "conv2": 9.60079e-05, "en1": -742.54091199, "en2": -743.00023555, "defecttype": "interstitial", "extension_factor": 2.435068915342056, "supercell": 441, "dopant_chemical_potential": -2.229339995, "eform": 26.959105115000025, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: b964e007881bbba9561213eec361178d
username: fafb
key_value_pairs:
  {"name": "Bi2I6_As_ads1", "host": "Bi2I6", "dopant": "As", "site": "ads1", "depth": 0.8341405621609819, "conv1": 0.0680194, "conv2": -0.6202529999999999, "en1": -89.11820057, "en2": -89.801384, "defecttype": "interstitial", "extension_factor": 1.0671875915676965, "supercell": 221, "dopant_chemical_potential": -4.681127165, "eform": -1.7121241749999916, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 34b9aa42f7e4dd275c39bb38d66b2520
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Bi_int0", "host": "Nb2CO2", "dopant": "Bi", "site": "int0", "depth": 0.00811228926414352, "conv1": -4.87014, "conv2": -2.17226, "en1": -754.45711717, "en2": -755.82705538, "defecttype": "interstitial", "extension_factor": 2.206158776974768, "supercell": 441, "dopant_chemical_potential": -3.8828783716666666, "eform": 15.7858236616666, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: f31b8e2446c2fe1cbe3e8d0624be431d
username: fafb
key_value_pairs:
  {"name": "BiITe_Rh_ads2", "host": "BiITe", "dopant": "Rh", "site": "ads2", "depth": 1.3477515234598842, "conv1": -0.26499, "conv2": -0.215265, "en1": -95.07074481, "en2": -95.77173833, "defecttype": "adsorbate", "extension_factor": 0.9699410284267028, "supercell": 331, "dopant_chemical_potential": -7.24930329, "eform": -0.9567426800000052, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 2, "converged": false}


unique_id: 4d909f18ba9bf785bbbb0d421f7b60b2
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Co_int3", "host": "Bi2I6", "dopant": "Co", "site": "int3", "depth": 0.49654225967533094, "conv1": 0.60106, "conv2": 0.624742, "en1": -91.68342847, "en2": -91.82843476, "defecttype": "interstitial", "extension_factor": 1.0400675605206986, "supercell": 221, "dopant_chemical_potential": -7.035318725, "eform": -1.3849833749999867, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -4, "converged": false}


unique_id: 7860d135502a3b432499410cfb6d6ed5
username: fafb
key_value_pairs:
  {"name": "C2H2_Te_ads1", "host": "C2H2", "dopant": "Te", "site": "ads1", "depth": 2.539312210099667, "conv1": -0.00547031, "conv2": -0.00719082, "en1": -409.58069474, "en2": -409.90681977, "defecttype": "adsorbate", "extension_factor": 1.3520160877982008, "supercell": 441, "dopant_chemical_potential": -3.14365439, "eform": 2.3580183199999905, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 5a9ad37269856b87bf547913df03f8ec
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Nb_int4", "host": "Bi2I6", "dopant": "Nb", "site": "int4", "depth": 0.0036884317006400493, "conv1": 2.40268, "conv2": 2.9843900000000003, "en1": -105.2112786, "en2": -103.52015291, "defecttype": "interstitial", "extension_factor": 1.0505553374592609, "supercell": 221, "dopant_chemical_potential": -10.22726841, "eform": -9.884751839999987, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: d54f5d6903324150368871284ca87fd8
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Te_ads1", "host": "Mo2CO2", "dopant": "Te", "site": "ads1", "depth": 1.6404800421534365, "conv1": 0.0370064, "conv2": 0.00172854, "en1": -731.31167427, "en2": -731.67744724, "defecttype": "adsorbate", "extension_factor": 1.0245119160615008, "supercell": 441, "dopant_chemical_potential": -3.14365439, "eform": 0.7886374899999904, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 8e20f3347a3d394b41da49ba78fd7f4a
username: fafb
key_value_pairs:
  {"name": "C3Nb4_N_ads2", "host": "Nb4C3", "dopant": "N", "site": "ads2", "depth": 1.2948356332459448, "conv1": -0.00411236, "conv2": -3.70244e-05, "en1": -1135.26135229, "en2": -1135.25986951, "defecttype": "adsorbate", "extension_factor": 0.9605384219154997, "supercell": 441, "dopant_chemical_potential": -8.34141351, "eform": -1.7204886200001344, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 151afcde07b1aadf185394358ea02a9b
username: fafb
key_value_pairs:
  {"name": "As2_Se_ads1", "host": "As2", "dopant": "Se", "site": "ads1", "depth": 2.9177831406941532, "conv1": -3.24053e-05, "conv2": 0.00114295, "en1": -83.46621442, "en2": -83.36147535, "defecttype": "adsorbate", "extension_factor": 1.0894340743734223, "supercell": 331, "dopant_chemical_potential": -3.5038482133333333, "eform": -0.2358237566666701, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: b666b5e0e6a1202fdcd43d46d5420234
username: fafb
key_value_pairs:
  {"name": "BiITe_Xe_ads4", "host": "BiITe", "dopant": "Xe", "site": "ads4", "depth": -2.570184895211923, "conv1": -0.00278454, "conv2": 0.00259856, "en1": -86.81016353, "en2": -86.81156995, "defecttype": "adsorbate", "extension_factor": 1.2387813389346083, "supercell": 331, "dopant_chemical_potential": -0.04017684, "eform": 0.7942992499999937, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": true}


unique_id: 6b61b4794e791fdcf493a94e5fd1e549
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Se_ads0", "host": "Mo2CO2", "dopant": "Se", "site": "ads0", "depth": 1.7908645184819338, "conv1": 0.0120107999999999, "conv2": 0.000819265, "en1": -731.27472178, "en2": -731.23269376, "defecttype": "adsorbate", "extension_factor": 1.0193734709492042, "supercell": 441, "dopant_chemical_potential": -3.5038482133333333, "eform": 1.593584793333355, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: f0a506ebf6f58cd893ef6d9289321b6a
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Se_ads2", "host": "Ti2CO2", "dopant": "Se", "site": "ads2", "depth": 1.8446959973797776, "conv1": -0.0257520999999999, "conv2": -1.16949e-06, "en1": -719.99449472, "en2": -720.10998421, "defecttype": "adsorbate", "extension_factor": 1.204058801529403, "supercell": 441, "dopant_chemical_potential": -3.5038482133333333, "eform": -170.66082746666663, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 722e3cf0e0dab396e1512037ef2e140b
username: fafb
key_value_pairs:
  {"name": "C2H2_Se_ads0", "host": "C2H2", "dopant": "Se", "site": "ads0", "depth": 2.2063496507080353, "conv1": -0.000864653, "conv2": -1.72448e-05, "en1": -409.87647894, "en2": -409.88063372, "defecttype": "adsorbate", "extension_factor": 1.0183712297621956, "supercell": 441, "dopant_chemical_potential": -3.5038482133333333, "eform": 2.7443981933333585, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 83e79cca7e3fb93b1c92e8c773cdeee5
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Y_ads1", "host": "Ti2CO2", "dopant": "Y", "site": "ads1", "depth": 2.8916074211052893, "conv1": 0.0777242, "conv2": -0.00163616, "en1": -722.19546788, "en2": -722.0516691, "defecttype": "adsorbate", "extension_factor": 1.1907991891159435, "supercell": 441, "dopant_chemical_potential": -6.42870606, "eform": -169.67765451, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: c0f9fe7ee23b34f03ad7674c9623b876
username: fafb
key_value_pairs:
  {"name": "As2_Te_ads0", "host": "As2", "dopant": "Te", "site": "ads0", "depth": 4.046190754751384, "conv1": -0.00245925, "conv2": -5.00521e-05, "en1": -82.31936133, "en2": -82.51971587, "defecttype": "adsorbate", "extension_factor": 0.9054390456305872, "supercell": 331, "dopant_chemical_potential": -3.14365439, "eform": 0.2457419000000041, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 7f55490fa967870bce03bc8f45a86fa2
username: fafb
key_value_pairs:
  {"name": "Bi2I6_As_int2", "host": "Bi2I6", "dopant": "As", "site": "int2", "depth": -0.18634895256167286, "conv1": -0.7184689999999999, "conv2": 0.260403, "en1": -91.25365603, "en2": -90.093296, "defecttype": "interstitial", "extension_factor": 1.0598581665456828, "supercell": 221, "dopant_chemical_potential": -4.681127165, "eform": -2.004036174999988, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 6da52e31bc875312b15e90aa9832cb3d
username: fafb
key_value_pairs:
  {"name": "BiITe_Al_ads1", "host": "BiITe", "dopant": "Al", "site": "ads1", "depth": 1.613662655846585, "conv1": -0.0584649, "conv2": 0.1633079999999999, "en1": -92.70339588, "en2": -92.67629573, "defecttype": "adsorbate", "extension_factor": 0.992099196890572, "supercell": 331, "dopant_chemical_potential": -3.7374191225, "eform": -1.3731842475000071, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: fa40a31b33eba434321d898d9ce29638
username: fafb
key_value_pairs:
  {"name": "BiITe_Pt_ads3", "host": "BiITe", "dopant": "Pt", "site": "ads3", "depth": -2.1990211707357448, "conv1": -0.328543, "conv2": -0.4283, "en1": -89.99535183, "en2": -90.43277314, "defecttype": "adsorbate", "extension_factor": 0.9831818038313715, "supercell": 331, "dopant_chemical_potential": -6.1156370275, "eform": 3.2485562475000047, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 5077f0462211b577c483113e59ffe9e7
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Sm_ads0", "host": "Nb2CO2", "dopant": "Sm", "site": "ads0", "depth": 1.8337463269292387, "conv1": -0.00288153, "conv2": -0.000134451, "en1": -771.44464604, "en2": -771.4554006, "defecttype": "adsorbate", "extension_factor": 0.9411091144401108, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: cb98eee466aa20aa30627d644f27527f
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Cs_ads1", "host": "Bi2I6", "dopant": "Cs", "site": "ads1", "depth": 2.3914601673133626, "conv1": 0.4153439999999999, "conv2": -0.527039, "en1": -87.90397909, "en2": -88.25714766, "defecttype": "adsorbate", "extension_factor": 0.9990101694018342, "supercell": 221, "dopant_chemical_potential": -0.847900625, "eform": -4.001114374999993, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 36c441b6c03226ae418c56cdf4b6c7fd
username: fafb
key_value_pairs:
  {"name": "BiITe_In_int3", "host": "BiITe", "dopant": "In", "site": "int3", "depth": 0.5861380273044791, "conv1": -0.023507, "conv2": -0.00433259, "en1": -86.57353332, "en2": -86.39847995, "defecttype": "interstitial", "extension_factor": 1.0737483717836058, "supercell": 331, "dopant_chemical_potential": -2.5362335, "eform": 3.703445910000005, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": true}


unique_id: 5b33beeea79557936961dd7f7061d502
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ga_ads2", "host": "Mo2CO2", "dopant": "Ga", "site": "ads2", "depth": 1.4374476539684384, "conv1": -0.0079796, "conv2": 0.00149205, "en1": -732.60038631, "en2": -732.5492496, "defecttype": "adsorbate", "extension_factor": 1.1269521663128848, "supercell": 441, "dopant_chemical_potential": -2.92144759375, "eform": -0.3053716662500703, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 10e740f5fdea7afddf8ad4332f4f0972
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ga_ads0", "host": "Ti2CO2", "dopant": "Ga", "site": "ads0", "depth": 1.8567556534348888, "conv1": -0.0020771, "conv2": -7.55766e-05, "en1": -721.92581327, "en2": -721.93517915, "defecttype": "adsorbate", "extension_factor": 1.0343287243449004, "supercell": 441, "dopant_chemical_potential": -2.92144759375, "eform": -173.06842302624992, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: f6528d3dfbd5593430d7b5426b4cd562
username: fafb
key_value_pairs:
  {"name": "C2H2_Ga_ads2", "host": "C2H2", "dopant": "Ga", "site": "ads2", "depth": 2.759142059369386, "conv1": -0.00209846, "conv2": -0.00145, "en1": -409.37168938, "en2": -409.46585393, "defecttype": "adsorbate", "extension_factor": 1.4219561044031948, "supercell": 441, "dopant_chemical_potential": -2.92144759375, "eform": 2.576777363750037, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: c1af86fa4c663bcadc02f8f8934cf592
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Tc_int3", "host": "Bi2I6", "dopant": "Tc", "site": "int3", "depth": 0.46443705992825096, "conv1": -1.38545, "conv2": -1.32172, "en1": -94.37131613, "en2": -95.27354208, "defecttype": "interstitial", "extension_factor": 1.0470251937445598, "supercell": 221, "dopant_chemical_potential": -10.341723195, "eform": -1.5236862249999916, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: 588a6e6b291d5d14b1d95c2c66324f31
username: fafb
key_value_pairs:
  {"name": "BiITe_V_ads0", "host": "BiITe", "dopant": "V", "site": "ads0", "depth": 2.236270329814446, "conv1": -0.778284, "conv2": 0.742962, "en1": -94.85772104, "en2": -93.09635152, "defecttype": "adsorbate", "extension_factor": 0.9725608037040394, "supercell": 331, "dopant_chemical_potential": -8.99443121, "eform": 3.463772050000001, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -3, "converged": false}


unique_id: ca26cca626493e360ba7e4a9f9aa1e64
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Pd_ads0", "host": "Nb2CO2", "dopant": "Pd", "site": "ads0", "depth": 1.8744637662904275, "conv1": -0.00213405, "conv2": -8.46072e-05, "en1": -770.2005471, "en2": -770.19701671, "defecttype": "adsorbate", "extension_factor": 0.9989270787306264, "supercell": 441, "dopant_chemical_potential": -5.223210975, "eform": 2.756194935000024, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 54f74518f340160ea76aa3ee62002b21
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Br_ads1", "host": "Nb2CO2", "dopant": "Br", "site": "ads1", "depth": 1.8928322901817962, "conv1": -0.00113483, "conv2": -0.0124634, "en1": -769.11609801, "en2": -769.12132064, "defecttype": "adsorbate", "extension_factor": 1.0876911907974152, "supercell": 441, "dopant_chemical_potential": -1.64240752625, "eform": 0.2510875562499595, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 47a91e45fa51314a05cf5fb60ac0ec45
username: fafb
key_value_pairs:
  {"name": "As2_Y_ads2", "host": "As2", "dopant": "Y", "site": "ads2", "depth": 3.29369379227451, "conv1": -0.00497819, "conv2": -0.0548382, "en1": -85.18848391, "en2": -85.36030345, "defecttype": "adsorbate", "extension_factor": 0.8784179137482523, "supercell": 331, "dopant_chemical_potential": -6.42870606, "eform": 0.6902059899999989, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 4d205b7d8115eb63b378ada55e6b187f
username: fafb
key_value_pairs:
  {"name": "BiITe_Gd_int1", "host": "BiITe", "dopant": "Gd", "site": "int1", "depth": -0.37259406045428173, "conv1": -0.0116935, "conv2": 0.345541, "en1": -96.24344405, "en2": -66.80303899, "defecttype": "interstitial", "extension_factor": 1.2975614817757009, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -37, "converged": true}


unique_id: e6cc988d4e6c61599a95fd4f1c4473e6
username: fafb
key_value_pairs:
  {"name": "C2H2_H_ads0", "host": "C2H2", "dopant": "H", "site": "ads0", "depth": 0.4206373559328435, "conv1": -0.000499543, "conv2": -6.72239e-05, "en1": -410.17869026, "en2": -410.18608189, "defecttype": "interstitial", "extension_factor": 1.1268867569157943, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": 2.330468207499992, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 270e8c9b2aeedc6fae5af3cd7f6a1051
username: fafb
key_value_pairs:
  {"name": "BiITe_Be_ads1", "host": "BiITe", "dopant": "Be", "site": "ads1", "depth": 1.2578156739603394, "conv1": -0.247941, "conv2": 0.509919, "en1": -92.72184909, "en2": -92.06502118, "defecttype": "adsorbate", "extension_factor": 0.9872368598764488, "supercell": 331, "dopant_chemical_potential": -3.758531975, "eform": -0.7407968450000024, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 9f66c213cba0032ced6b670e87efc935
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Zn_ads1", "host": "Mo2CO2", "dopant": "Zn", "site": "ads1", "depth": 1.6586096989825325, "conv1": -0.00121486, "conv2": -0.000239737, "en1": -729.57585196, "en2": -729.54013052, "defecttype": "adsorbate", "extension_factor": 1.0284586000664542, "supercell": 441, "dopant_chemical_potential": -1.09682738, "eform": 0.8791271999999346, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 2cf2886ec2a92d1922f1f860dc76ce46
username: fafb
key_value_pairs:
  {"name": "C2H2_Zn_ads1", "host": "C2H2", "dopant": "Zn", "site": "ads1", "depth": 2.6092808074958005, "conv1": -0.0120113, "conv2": -0.00570414, "en1": -408.94987141, "en2": -409.07984999, "defecttype": "adsorbate", "extension_factor": 1.4362609046629855, "supercell": 441, "dopant_chemical_potential": -1.09682738, "eform": 1.1381610900000034, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 4a6b5a98af4c152fcc2a18434fc3f107
username: fafb
key_value_pairs:
  {"name": "As2_Zn_ads0", "host": "As2", "dopant": "Zn", "site": "ads0", "depth": 4.889761009535105, "conv1": -0.00389756, "conv2": -0.000594269, "en1": -79.64370941, "en2": -79.67610867, "defecttype": "adsorbate", "extension_factor": 1.0765254290826456, "supercell": 331, "dopant_chemical_potential": -1.09682738, "eform": 1.0425220899999978, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 89753b3bcc5b6be70f7fc7ba6f850854
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Cu_ads0", "host": "Bi2I6", "dopant": "Cu", "site": "ads0", "depth": 2.2130847131214146, "conv1": 2.49757, "conv2": 1.09338, "en1": -86.64901629, "en2": -87.55336888, "defecttype": "adsorbate", "extension_factor": 0.9852866694900142, "supercell": 221, "dopant_chemical_potential": -3.7298232125, "eform": -0.4154130074999869, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: befa2bb40046df69d29a11fcef21bd06
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_B_int0", "host": "Ti2CO2", "dopant": "B", "site": "int0", "depth": 0.04293550410984383, "conv1": -0.00423542, "conv2": -6.869689999999999e-05, "en1": -724.33753151, "en2": -724.36620761, "defecttype": "interstitial", "extension_factor": 1.0698708233168468, "supercell": 441, "dopant_chemical_potential": -6.7059564875, "eform": -171.7149425924999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: ef0401c170ea5d0514f745535d4443bb
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Tb_int2", "host": "Nb4C3", "dopant": "Tb", "site": "int2", "depth": 0.281686955146349, "conv1": -0.138812, "conv2": -0.00593463, "en1": -1118.94574753, "en2": -1119.12093638, "defecttype": "interstitial", "extension_factor": 1.1055314081115892, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 95ff51552e25c89effd15a56fc3d137d
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Tb_ads2", "host": "Mo2CO2", "dopant": "Tb", "site": "ads2", "depth": 1.5265648425038953, "conv1": 0.0663054, "conv2": -0.0271699, "en1": -737.86091311, "en2": -738.39867777, "defecttype": "adsorbate", "extension_factor": 0.9500790167536516, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: 9b9bb299d2b650656597117e00267154
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Tb_ads0", "host": "Ti2CO2", "dopant": "Tb", "site": "ads0", "depth": 1.8293544936618227, "conv1": -0.00343099, "conv2": -0.00279548, "en1": -723.32786491, "en2": -723.34910261, "defecttype": "adsorbate", "extension_factor": 0.9452536389962508, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 37ccdc94971c650c760979b2b12a6675
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Tl_int4", "host": "Bi2I6", "dopant": "Tl", "site": "int4", "depth": -0.0008421362797395194, "conv1": -0.395389, "conv2": -0.617926, "en1": -88.45388421, "en2": -88.55552391, "defecttype": "interstitial", "extension_factor": 1.0446775807093345, "supercell": 221, "dopant_chemical_potential": -2.229339995, "eform": -2.918051254999998, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: f4a4e24efe2d2f73ab7c782794cc7a57
username: fafb
key_value_pairs:
  {"name": "C2H2_Tb_ads2", "host": "C2H2", "dopant": "Tb", "site": "ads2", "depth": 2.9199503699494724, "conv1": -0.00289263, "conv2": -0.00198651, "en1": -409.5521481, "en2": -409.55546619, "defecttype": "adsorbate", "extension_factor": 1.1946469886223534, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: d5f74233b41c32fcdd7111635e1e53f2
username: fafb
key_value_pairs:
  {"name": "BiITe_W_ads2", "host": "BiITe", "dopant": "W", "site": "ads2", "depth": 1.4649738793408333, "conv1": 0.902472, "conv2": -1.39466, "en1": -99.5145164, "en2": -99.39578145, "defecttype": "adsorbate", "extension_factor": 0.933254973735158, "supercell": 331, "dopant_chemical_potential": -12.932701305, "eform": 1.1026122149999988, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 9e00c900ef2097687758742049dd69b3
username: fafb
key_value_pairs:
  {"name": "BiITe_Sr_ads4", "host": "BiITe", "dopant": "Sr", "site": "ads4", "depth": -2.082307723808306, "conv1": 0.115828, "conv2": 0.00338173, "en1": -93.24026914, "en2": -92.99901607, "defecttype": "adsorbate", "extension_factor": 0.9712223328734486, "supercell": 331, "dopant_chemical_potential": -1.6408387475, "eform": -3.792484962499996, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 8ae1dc0ad251fb1048c1ccf642454f21
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Re_int1", "host": "Nb2CO2", "dopant": "Re", "site": "int1", "depth": 0.3115786541351494, "conv1": 1.7179799999999998, "conv2": -0.248492, "en1": -717.62192303, "en2": -724.28634117, "defecttype": "interstitial", "extension_factor": 2.903526070029474, "supercell": 441, "dopant_chemical_potential": -12.42760037, "eform": 55.871259869999975, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: ae76132834d02089ca781ede3085e4f5
username: fafb
key_value_pairs:
  {"name": "BiITe_Ge_int3", "host": "BiITe", "dopant": "Ge", "site": "int3", "depth": 0.5568957846229167, "conv1": 0.0178032, "conv2": 0.0470726, "en1": -89.11310227, "en2": -89.59807542, "defecttype": "interstitial", "extension_factor": 1.0629094557016452, "supercell": 331, "dopant_chemical_potential": -4.507869405, "eform": 2.475486345, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": true}


unique_id: 5e3d2e4bd7fd48d792e1fcec5fdb5520
username: fafb
key_value_pairs:
  {"name": "C2H2_I_ads2", "host": "C2H2", "dopant": "I", "site": "ads2", "depth": 2.7299956948060697, "conv1": -0.00364292, "conv2": -0.00123317, "en1": -409.69069855, "en2": -409.72568038, "defecttype": "adsorbate", "extension_factor": 1.4273368814178065, "supercell": 441, "dopant_chemical_potential": -1.522929255, "eform": 0.9184325750000456, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: b1ccc9a276a59b772a9756d289e3803d
username: fafb
key_value_pairs:
  {"name": "Bi2I6_F_int3", "host": "Bi2I6", "dopant": "F", "site": "int3", "depth": 0.46013956906067566, "conv1": 0.2370679999999999, "conv2": 0.572458, "en1": -86.00709689, "en2": -85.40094176, "defecttype": "interstitial", "extension_factor": 1.0438224647959258, "supercell": 221, "dopant_chemical_potential": -1.8299670325, "eform": -0.1628420674999882, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 3, "converged": false}


unique_id: 2c8aa8d1afa50bd476b2c6bc278abf40
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Sc_int2", "host": "Bi2I6", "dopant": "Sc", "site": "int2", "depth": -0.18219344315516472, "conv1": 0.585051, "conv2": 0.16869, "en1": -98.82954168, "en2": -97.75108941, "defecttype": "interstitial", "extension_factor": 1.068116601865568, "supercell": 221, "dopant_chemical_potential": -6.249091255, "eform": -8.093865495, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 4f9b6d5d433197d2cadce4c88a764d24
username: fafb
key_value_pairs:
  {"name": "C2H2_Pm_ads2", "host": "C2H2", "dopant": "Pm", "site": "ads2", "depth": 2.7725378013679283, "conv1": -0.000951871, "conv2": -9.84553e-05, "en1": -409.63603779, "en2": -409.3141041, "defecttype": "adsorbate", "extension_factor": 1.140013807099649, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 3a6d4007e0928207e504911151a9e115
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Pm_ads0", "host": "Ti2CO2", "dopant": "Pm", "site": "ads0", "depth": 1.8336487588370416, "conv1": -0.0049497, "conv2": -0.0116537999999999, "en1": -723.5516167000001, "en2": -723.4331728999999, "defecttype": "adsorbate", "extension_factor": 0.9283696729012624, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 46b675dc1502bb73c085322b9d8b2a99
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Er_ads0", "host": "Nb2CO2", "dopant": "Er", "site": "ads0", "depth": 1.816171197678163, "conv1": -0.00417116, "conv2": -1.12655e-05, "en1": -771.4437633, "en2": -771.44469538, "defecttype": "adsorbate", "extension_factor": 0.9458335032571936, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 19d88ba2af69dcfb8a2696b8fb4942a8
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Pm_ads2", "host": "Mo2CO2", "dopant": "Pm", "site": "ads2", "depth": 1.5690646929088838, "conv1": 0.0198361, "conv2": -0.00195058, "en1": -738.07348884, "en2": -739.77812366, "defecttype": "adsorbate", "extension_factor": 0.9434777762347688, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 17a8563eda2efabc19cb8706316672a0
username: fafb
key_value_pairs:
  {"name": "BiITe_Hf_ads2", "host": "BiITe", "dopant": "Hf", "site": "ads2", "depth": 1.5562747634042624, "conv1": 2.13651, "conv2": -1.33424, "en1": -99.94536031, "en2": -101.52894401, "defecttype": "adsorbate", "extension_factor": 0.9309036999113892, "supercell": 331, "dopant_chemical_potential": -9.92359994, "eform": -4.039651710000003, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 8f5932852b914d6d532a9bfb6210fd7f
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Au_int3", "host": "Bi2I6", "dopant": "Au", "site": "int3", "depth": 0.49361131943719566, "conv1": -0.469092, "conv2": -0.578461, "en1": -88.02323838, "en2": -87.89243578, "defecttype": "interstitial", "extension_factor": 1.0535376316433769, "supercell": 221, "dopant_chemical_potential": -3.2074311425, "eform": -1.2768719774999928, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: 608c2d90485ce869615ce9f10ac9c64e
username: fafb
key_value_pairs:
  {"name": "As2_Tc_ads2", "host": "As2", "dopant": "Tc", "site": "ads2", "depth": 3.389169542388462, "conv1": 0.165613, "conv2": -0.00141071, "en1": -85.56317814, "en2": -86.10947393, "defecttype": "adsorbate", "extension_factor": 1.0021056905536794, "supercell": 331, "dopant_chemical_potential": -10.341723195, "eform": 3.8540526450000097, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: 5c546d5bd77fa5b6fc3cce0ca8cf865c
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Au_ads1", "host": "Ti2CO2", "dopant": "Au", "site": "ads1", "depth": 1.8161150692744554, "conv1": -0.00340073, "conv2": 0.00167753, "en1": -719.46150861, "en2": -719.46618709, "defecttype": "adsorbate", "extension_factor": 1.0032555917514958, "supercell": 441, "dopant_chemical_potential": -3.2074311425, "eform": -170.3134474174999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 110e5be13d5a1a79e48014ec8386bb31
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Pm_int2", "host": "Bi2I6", "dopant": "Pm", "site": "int2", "depth": -0.13824982711480424, "conv1": -0.426515, "conv2": 1.02377, "en1": -95.78401464, "en2": -95.35548716, "defecttype": "interstitial", "extension_factor": 1.1044424628316176, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 4810bfd056f4dc82e8de5729a8ee798f
username: fafb
key_value_pairs:
  {"name": "BiITe_Pr_ads1", "host": "BiITe", "dopant": "Pr", "site": "ads1", "depth": 2.0519448004326746, "conv1": -0.7878350000000001, "conv2": 0.509584, "en1": -97.55855687, "en2": -95.20120056, "defecttype": "adsorbate", "extension_factor": 0.9611913562445148, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 2b2473c1ab483942a04288d2888aeb82
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Sc_ads2", "host": "Mo2CO2", "dopant": "Sc", "site": "ads2", "depth": 1.4195902202200885, "conv1": -0.241873, "conv2": -0.00403047, "en1": -740.59674943, "en2": -741.57601305, "defecttype": "adsorbate", "extension_factor": 0.9610286521147412, "supercell": 441, "dopant_chemical_potential": -6.249091255, "eform": -6.004491455000046, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 961b12cd44f5257769728c566de812ed
username: fafb
key_value_pairs:
  {"name": "C2H2_Sc_ads2", "host": "C2H2", "dopant": "Sc", "site": "ads2", "depth": 2.7118214512061094, "conv1": -0.000682948, "conv2": -0.00278115, "en1": -411.30333337, "en2": -411.13970647, "defecttype": "adsorbate", "extension_factor": 1.2396478306224517, "supercell": 441, "dopant_chemical_potential": -6.249091255, "eform": 4.230568484999996, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: a4b6fd8288a1ee0eee2a66a9fcf3bc3a
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Sc_ads0", "host": "Ti2CO2", "dopant": "Sc", "site": "ads0", "depth": 1.760431355291197, "conv1": 0.000778877, "conv2": 0.000663602, "en1": -724.60584237, "en2": -724.64098747, "defecttype": "adsorbate", "extension_factor": 0.9529224084677156, "supercell": 441, "dopant_chemical_potential": -6.249091255, "eform": -172.446587685, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: c374130451481cacd8d217b504098701
username: fafb
key_value_pairs:
  {"name": "BiITe_Y_ads4", "host": "BiITe", "dopant": "Y", "site": "ads4", "depth": -1.8970510881556648, "conv1": -0.0548347, "conv2": 0.391111, "en1": -98.10851759, "en2": -97.65203846, "defecttype": "adsorbate", "extension_factor": 0.963736959431864, "supercell": 331, "dopant_chemical_potential": -6.42870606, "eform": -3.65764004, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: a711a76798c6406c2b5f88e1519288f2
username: fafb
key_value_pairs:
  {"name": "BiITe_Li_ads1", "host": "BiITe", "dopant": "Li", "site": "ads1", "depth": 1.7588361508403998, "conv1": -0.0746312, "conv2": -1.09625, "en1": -91.58882162, "en2": -92.07172968, "defecttype": "adsorbate", "extension_factor": 1.0085335035055067, "supercell": 331, "dopant_chemical_potential": -1.90645214, "eform": -2.5995851800000045, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: c65604ef958ff0584029ab28559cb199
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Tb_int2", "host": "Bi2I6", "dopant": "Tb", "site": "int2", "depth": -0.15021541847228656, "conv1": -0.155072, "conv2": 0.817245, "en1": -94.91005743, "en2": -94.77312861, "defecttype": "interstitial", "extension_factor": 1.0870894297602969, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 143841f8510e6fc97074ae363a0c0b8f
username: fafb
key_value_pairs:
  {"name": "As2_Sb_ads1", "host": "As2", "dopant": "Sb", "site": "ads1", "depth": 2.929556267885295, "conv1": 0.0006192719999999, "conv2": -0.000266793, "en1": -82.86158279, "en2": -82.88866638, "defecttype": "adsorbate", "extension_factor": 1.011646536527686, "supercell": 331, "dopant_chemical_potential": -4.14761935, "eform": 0.8807563499999995, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: f52713b28989c70f6f4e7564b18c64fa
username: fafb
key_value_pairs:
  {"name": "C2H2_Cu_int0", "host": "C2H2", "dopant": "Cu", "site": "int0", "depth": 0.005680417697802228, "conv1": -0.0264993, "conv2": 0.00461306, "en1": -398.40068527, "en2": -398.53573523, "defecttype": "interstitial", "extension_factor": 1.04726829989742, "supercell": 441, "dopant_chemical_potential": -3.7298232125, "eform": 14.315271682500017, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 18f66b3f2876d7d56f316f79462b787e
username: fafb
key_value_pairs:
  {"name": "C3Nb4_I_ads2", "host": "Nb4C3", "dopant": "I", "site": "ads2", "depth": 1.6130492117478799, "conv1": -0.00234539, "conv2": -7.86347e-05, "en1": -1129.39052484, "en2": -1129.38937623, "defecttype": "adsorbate", "extension_factor": 0.9868661751846668, "supercell": 441, "dopant_chemical_potential": -1.522929255, "eform": -2.668479595000016, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 4edab768590a897fed9bdb25aba6c726
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Cu_int0", "host": "Mo2CO2", "dopant": "Cu", "site": "int0", "depth": -0.01539638647161673, "conv1": -0.0476404, "conv2": 0.000689037, "en1": -728.20776653, "en2": -728.38993533, "defecttype": "interstitial", "extension_factor": 1.4116067950433369, "supercell": 441, "dopant_chemical_potential": -3.7298232125, "eform": 4.6623182225000255, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: ee3dfaf0eeacd732089cf7ea2595313a
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Cu_ads0", "host": "Nb4C3", "dopant": "Cu", "site": "ads0", "depth": 1.6433560842134607, "conv1": -0.00131863, "conv2": -4.73219e-05, "en1": -1127.65733902, "en2": -1127.65620412, "defecttype": "adsorbate", "extension_factor": 0.9491740184894072, "supercell": 441, "dopant_chemical_potential": -3.7298232125, "eform": 1.271586472499925, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 49a510f887e2afc3d3c020bd5b2d4754
username: fafb
key_value_pairs:
  {"name": "BiITe_Lu_int3", "host": "BiITe", "dopant": "Lu", "site": "int3", "depth": 0.5750476451735932, "conv1": 0.00356833, "conv2": -0.0078775, "en1": -90.00550282, "en2": -90.06225626, "defecttype": "interstitial", "extension_factor": 1.0334207762471732, "supercell": 331, "dopant_chemical_potential": -4.452474715, "eform": 1.9559108150000024, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": true}


unique_id: 1868503707c237afafb60ed85f393dee
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Sb_ads0", "host": "Mo2CO2", "dopant": "Sb", "site": "ads0", "depth": 1.8726440198252914, "conv1": -0.0145618, "conv2": -0.000741691, "en1": -732.06282746, "en2": -732.07992694, "defecttype": "adsorbate", "extension_factor": 1.021404579380772, "supercell": 441, "dopant_chemical_potential": -4.14761935, "eform": 1.3901227500000326, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 1a69ec2e93ffe46b77ea88235b5c2fc2
username: fafb
key_value_pairs:
  {"name": "C2H2_Sb_ads0", "host": "C2H2", "dopant": "Sb", "site": "ads0", "depth": 2.9625064347300762, "conv1": -0.00278505, "conv2": 0.00346534, "en1": -410.5408508, "en2": -410.4820698, "defecttype": "adsorbate", "extension_factor": 1.2365142086044574, "supercell": 441, "dopant_chemical_potential": -4.14761935, "eform": 2.786733250000041, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: e24af0351ed1ea6ef14ef8feb785141b
username: fafb
key_value_pairs:
  {"name": "As2_Cu_int1", "host": "As2", "dopant": "Cu", "site": "int1", "depth": 0.06522886194005019, "conv1": -0.0151426, "conv2": -0.00215937, "en1": -80.99146828, "en2": -81.28738929999999, "defecttype": "interstitial", "extension_factor": 1.2847124820228475, "supercell": 331, "dopant_chemical_potential": -3.7298232125, "eform": 2.064237292500002, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 8f851071fcd2ca483b7e8c682695df46
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Sb_ads2", "host": "Ti2CO2", "dopant": "Sb", "site": "ads2", "depth": 1.5132907738244177, "conv1": -0.00157196, "conv2": 0.00285376, "en1": -720.55584843, "en2": -720.56150511, "defecttype": "adsorbate", "extension_factor": 1.1198484559736623, "supercell": 441, "dopant_chemical_potential": -4.14761935, "eform": -170.46857722999994, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: f7e367b92bd7d5da4a087888e5f13af9
username: fafb
key_value_pairs:
  {"name": "BiITe_Hg_ads3", "host": "BiITe", "dopant": "Hg", "site": "ads3", "depth": -2.496863996804023, "conv1": 1.40704, "conv2": -0.742501, "en1": -87.37367178, "en2": -87.3768218, "defecttype": "adsorbate", "extension_factor": 1.0300769706629205, "supercell": 331, "dopant_chemical_potential": -0.183595435, "eform": 0.372465994999998, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: fa5ed548e5e201c09e47d12a587cd6a6
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_C_int1", "host": "Ti2CO2", "dopant": "C", "site": "int1", "depth": 0.5298665100307975, "conv1": -0.00885776, "conv2": -0.138852, "en1": -724.35518259, "en2": -724.45899585, "defecttype": "interstitial", "extension_factor": 1.049157317986925, "supercell": 441, "dopant_chemical_potential": -9.2282470075, "eform": -169.2854403124999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: f0e25cf6bc88e9bd3cff970e2b4c717b
username: fafb
key_value_pairs:
  {"name": "BiITe_Dy_ads4", "host": "BiITe", "dopant": "Dy", "site": "ads4", "depth": -1.817729518644774, "conv1": 0.450802, "conv2": -0.25277, "en1": -95.130815, "en2": -96.34690869, "defecttype": "adsorbate", "extension_factor": 0.9673547073344116, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 71b6252d8839553bc3647def57372cbe
username: fafb
key_value_pairs:
  {"name": "C3Nb4_H_ads0", "host": "Nb4C3", "dopant": "H", "site": "ads0", "depth": 1.4779670581121696, "conv1": -0.00278985, "conv2": -7.98293e-05, "en1": -1128.51843647, "en2": -1128.51649439, "defecttype": "adsorbate", "extension_factor": 0.9887148074962048, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": 0.0768393874999748, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: f17d3fd7911b1dce30126fa09fd9a05b
username: fafb
key_value_pairs:
  {"name": "CNb2O2_K_ads1", "host": "Nb2CO2", "dopant": "K", "site": "ads1", "depth": 1.9420544730446871, "conv1": -0.00434665, "conv2": 3.66474e-05, "en1": -770.90597374, "en2": -770.91126959, "defecttype": "adsorbate", "extension_factor": 0.9735313275712988, "supercell": 441, "dopant_chemical_potential": -1.04398594, "eform": -2.13728297999998, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: a705df9573598ac7d1d353628f3463ea
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ca_ads2", "host": "Nb2CO2", "dopant": "Ca", "site": "ads2", "depth": 1.584775663727575, "conv1": -0.00146157, "conv2": -7.24758e-05, "en1": -772.16857605, "en2": -772.16914519, "defecttype": "adsorbate", "extension_factor": 0.9453335538134272, "supercell": 441, "dopant_chemical_potential": -1.9296010675, "eform": -2.5095434525000133, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 74ff9c4e329a24fa18f08df9caf8f3df
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Tc_ads1", "host": "Ti2CO2", "dopant": "Tc", "site": "ads1", "depth": 1.7916277903932716, "conv1": -0.0658914999999999, "conv2": -0.00563702, "en1": -723.76167011, "en2": -723.22727203, "defecttype": "adsorbate", "extension_factor": 1.0529752937171115, "supercell": 441, "dopant_chemical_potential": -10.341723195, "eform": -166.94024030499995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: 4623452706a47f59a57b1528c9a3489f
username: fafb
key_value_pairs:
  {"name": "As2_Au_ads2", "host": "As2", "dopant": "Au", "site": "ads2", "depth": 3.48294800089379, "conv1": -0.00157862, "conv2": 5.26523e-05, "en1": -81.4746689, "en2": -81.47546324, "defecttype": "adsorbate", "extension_factor": 1.078562591668872, "supercell": 331, "dopant_chemical_potential": -3.2074311425, "eform": 1.3537712825000066, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: c8b831bf8f62b1dcb3501b8fe7857b27
username: fafb
key_value_pairs:
  {"name": "CMo2O2_B_ads2", "host": "Mo2CO2", "dopant": "B", "site": "ads2", "depth": 1.2814086831539158, "conv1": 0.0422742, "conv2": 0.013043, "en1": -730.99993554, "en2": -731.11468953, "defecttype": "adsorbate", "extension_factor": 1.0627225711358486, "supercell": 441, "dopant_chemical_potential": -6.7059564875, "eform": 4.913697297500018, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 7e266aa3ae40db9c53e166e903cf21d9
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ga_int2", "host": "Bi2I6", "dopant": "Ga", "site": "int2", "depth": -0.20383187852589252, "conv1": 0.495238, "conv2": 1.0186, "en1": -88.89925875, "en2": -88.84361085, "defecttype": "interstitial", "extension_factor": 1.050651992047718, "supercell": 221, "dopant_chemical_potential": -2.92144759375, "eform": -2.514030596249998, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: d7c0a8e9693200df5d167c2d75adabd6
username: fafb
key_value_pairs:
  {"name": "As2_Co_ads2", "host": "As2", "dopant": "Co", "site": "ads2", "depth": 3.0476162293173554, "conv1": 0.203973, "conv2": -0.00104835, "en1": -84.06119366, "en2": -84.49862487, "defecttype": "adsorbate", "extension_factor": 1.071090003705082, "supercell": 331, "dopant_chemical_potential": -7.035318725, "eform": 2.1584972350000022, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: e089a56f0d0713331f2af43fb65edda5
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Cs_int1", "host": "Mo2CO2", "dopant": "Cs", "site": "int1", "depth": 3.9534854635329704, "conv1": -0.228316, "conv2": -0.0372595, "en1": -704.74879078, "en2": -707.06554062, "defecttype": "adsorbate", "extension_factor": 6.951864262848925, "supercell": 441, "dopant_chemical_potential": -0.847900625, "eform": 23.104790345000005, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 9, "converged": false}


unique_id: e30a5e0efc3c44cae21547b355a8ecda
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Cs_ads1", "host": "Nb4C3", "dopant": "Cs", "site": "ads1", "depth": 1.9890359126696702, "conv1": -0.00447649, "conv2": -1.4091e-05, "en1": -1127.22158301, "en2": -1127.22776153, "defecttype": "adsorbate", "extension_factor": 0.9962552084075708, "supercell": 441, "dopant_chemical_potential": -0.847900625, "eform": -1.1818935250000435, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 4bfcebc705413e1b30851413d892fdfa
username: fafb
key_value_pairs:
  {"name": "C2H2_Cs_int1", "host": "C2H2", "dopant": "Cs", "site": "int1", "depth": -2.8858717687814353, "conv1": 0.279188, "conv2": -0.341644, "en1": -378.36734289, "en2": -383.66322103, "defecttype": "adsorbate", "extension_factor": 4.0939255482163865, "supercell": 441, "dopant_chemical_potential": -0.847900625, "eform": 26.305863295000037, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: ee120aaa50f5e2e8a9ad897eed65df6b
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_As_ads0", "host": "Ti2CO2", "dopant": "As", "site": "ads0", "depth": 1.7811138242137112, "conv1": -0.00311527, "conv2": -9.55764e-05, "en1": -721.73421748, "en2": -721.7429951, "defecttype": "adsorbate", "extension_factor": 1.021344660178567, "supercell": 441, "dopant_chemical_potential": -4.681127165, "eform": -171.116559405, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: f0e032dcc02c994b1f47b060da88bb33
username: fafb
key_value_pairs:
  {"name": "C2H2_As_ads2", "host": "C2H2", "dopant": "As", "site": "ads2", "depth": 2.4905247094919467, "conv1": -0.0213708, "conv2": -0.00273706, "en1": -410.69694628, "en2": -410.79111447, "defecttype": "adsorbate", "extension_factor": 1.5466622469532554, "supercell": 441, "dopant_chemical_potential": -4.681127165, "eform": 3.0111963949999927, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: fa3b582ff5068854f68560e5b9b3946d
username: fafb
key_value_pairs:
  {"name": "CMo2O2_As_ads2", "host": "Mo2CO2", "dopant": "As", "site": "ads2", "depth": 1.3372140526437577, "conv1": 0.00213481, "conv2": -0.0008844889999999, "en1": -731.84755135, "en2": -731.85760016, "defecttype": "adsorbate", "extension_factor": 1.0114403656042132, "supercell": 441, "dopant_chemical_potential": -4.681127165, "eform": 2.145957345000036, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 9f794b462c5d85ada18488aee8cb5a6b
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Cr_int1", "host": "Ti2CO2", "dopant": "Cr", "site": "int1", "depth": 0.20060924969027036, "conv1": -0.1784869999999999, "conv2": -0.00332221, "en1": -723.52608437, "en2": -724.10531623, "defecttype": "interstitial", "extension_factor": 1.0902821222577888, "supercell": 441, "dopant_chemical_potential": -9.512811205, "eform": -168.64719649499995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: f328a445de5693bc1aea45ae9bf045fd
username: fafb
key_value_pairs:
  {"name": "BiITe_P_ads2", "host": "BiITe", "dopant": "P", "site": "ads2", "depth": 1.027392411443484, "conv1": 0.351781, "conv2": -0.715739, "en1": -93.29541746, "en2": -94.9374765, "defecttype": "adsorbate", "extension_factor": 1.075559475258153, "supercell": 331, "dopant_chemical_potential": -5.37555892, "eform": -1.9962252200000032, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: d56dc89364a33271ca0f4e8fa1755c0d
username: fafb
key_value_pairs:
  {"name": "C2H2_S_int2", "host": "C2H2", "dopant": "S", "site": "int2", "depth": 1.876482231193953, "conv1": -0.191247, "conv2": -0.0321605, "en1": -397.96357572, "en2": -398.21001391, "defecttype": "adsorbate", "extension_factor": 2.053422427264859, "supercell": 441, "dopant_chemical_potential": -3.50545684, "eform": 14.416626630000032, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 325b0ed7df685b2a454cc4c7fc7db60f
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Pb_ads2", "host": "Nb2CO2", "dopant": "Pb", "site": "ads2", "depth": 1.6674358377976968, "conv1": -2.80264, "conv2": -1.58646, "en1": -775.9332035, "en2": -775.38374145, "defecttype": "adsorbate", "extension_factor": 1.044877691182535, "supercell": 441, "dopant_chemical_potential": -3.554778985, "eform": -4.098961795000021, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: aacb9d9a043eadb4efb0ff32ac057660
username: fafb
key_value_pairs:
  {"name": "C2H2_N_ads2", "host": "C2H2", "dopant": "N", "site": "ads2", "depth": 2.114948225607306, "conv1": -0.00750448, "conv2": -0.00521725, "en1": -412.14592898, "en2": -412.22721059, "defecttype": "adsorbate", "extension_factor": 1.5859426600867008, "supercell": 441, "dopant_chemical_potential": -8.34141351, "eform": 5.235386619999991, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 6e45b2ac8c53c7a5583610029f0d4d6e
username: fafb
key_value_pairs:
  {"name": "BiITe_Ir_ads2", "host": "BiITe", "dopant": "Ir", "site": "ads2", "depth": 1.3018307835828224, "conv1": 0.250421, "conv2": 0.0717228, "en1": -96.26901609, "en2": -97.00309094, "defecttype": "adsorbate", "extension_factor": 0.943726864842183, "supercell": 331, "dopant_chemical_potential": -8.8569808225, "eform": -0.5804177575000065, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 2, "converged": false}


unique_id: 7c0a2e6757843f3a7c6d235bdca3fcdd
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Co_ads1", "host": "Ti2CO2", "dopant": "Co", "site": "ads1", "depth": 1.4514719846050248, "conv1": 0.00872743, "conv2": 0.0015101, "en1": -723.70584562, "en2": -723.66772809, "defecttype": "adsorbate", "extension_factor": 0.8906293841315825, "supercell": 441, "dopant_chemical_potential": -7.035318725, "eform": -170.68710083499994, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": -1, "converged": true}


unique_id: 33aa8532f8b74b643415ef2938e7bf54
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Nd_ads1", "host": "Nb2CO2", "dopant": "Nd", "site": "ads1", "depth": 2.408814677856159, "conv1": 0.0266692, "conv2": 0.00118038, "en1": -768.70691062, "en2": -768.74622101, "defecttype": "adsorbate", "extension_factor": 1.6684599349865263, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": -2, "converged": true}


unique_id: 8655f992f9c65c7b73f6c91af704eca0
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ti_ads1", "host": "Nb2CO2", "dopant": "Ti", "site": "ads1", "depth": 1.5485112721083945, "conv1": 2.1351400000000003, "conv2": 1.51271, "en1": -775.45121947, "en2": -774.3579626000001, "defecttype": "adsorbate", "extension_factor": 0.950268827899096, "supercell": 441, "dopant_chemical_potential": -7.834724325, "eform": 1.2067623950000304, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 719f239616a88e908507645a1b4061ee
username: fafb
key_value_pairs:
  {"name": "As2_Ni_ads1", "host": "As2", "dopant": "Ni", "site": "ads1", "depth": 2.8247233097468882, "conv1": 0.0320187, "conv2": -54.4787, "en1": -82.72665283, "en2": -48.69327362, "defecttype": "adsorbate", "extension_factor": 0.9384397656188184, "supercell": 331, "dopant_chemical_potential": -5.469610195, "eform": 36.39813995500001, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 16a74d0ddd004048861b466c3306e598
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Mn_ads1", "host": "Nb2CO2", "dopant": "Mn", "site": "ads1", "depth": 1.5155655777175319, "conv1": -0.00220525, "conv2": 0.00885464, "en1": -774.68865402, "en2": -774.82877544, "defecttype": "adsorbate", "extension_factor": 0.9451111111812228, "supercell": 441, "dopant_chemical_potential": -8.9133661725, "eform": 1.8145914025000227, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 2af039af9093b25d489858bd5aa02406
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ho_int1", "host": "Nb2CO2", "dopant": "Ho", "site": "int1", "depth": -0.09709464084855521, "conv1": 0.148566, "conv2": 0.3553159999999999, "en1": -753.48412104, "en2": -753.01762018, "defecttype": "interstitial", "extension_factor": 1.413112865890176, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: c5a1df009c3b6c90327940201074a370
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Sn_int4", "host": "Bi2I6", "dopant": "Sn", "site": "int4", "depth": 0.0016321267166640556, "conv1": -0.858439, "conv2": -0.172626, "en1": -90.82937694, "en2": -90.45843397, "defecttype": "interstitial", "extension_factor": 1.0250938229636737, "supercell": 221, "dopant_chemical_potential": -3.846099155, "eform": -3.2042021549999946, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 6029d29b39fe3872598944af2f8a8171
username: fafb
key_value_pairs:
  {"name": "As2_Mg_ads2", "host": "As2", "dopant": "Mg", "site": "ads2", "depth": 2.9997660662423464, "conv1": -0.00253243, "conv2": -0.000159405, "en1": -81.02938382, "en2": -81.03855748, "defecttype": "adsorbate", "extension_factor": 0.996760811146954, "supercell": 331, "dopant_chemical_potential": -1.502700195, "eform": 0.0859460950000086, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: e3e993b0349d8ab7f3fd49b9bd141e7e
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Os_ads2", "host": "Nb2CO2", "dopant": "Os", "site": "ads2", "depth": 1.8214042024685875, "conv1": 0.0706258999999999, "conv2": 0.0863364, "en1": -771.2137076, "en2": -771.44728178, "defecttype": "adsorbate", "extension_factor": 1.0664362138681092, "supercell": 441, "dopant_chemical_potential": -11.25578988, "eform": 7.538508769999956, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 6, "converged": false}


unique_id: de74b74d037cdd2b88f34747188c4ab2
username: fafb
key_value_pairs:
  {"name": "C2H2_Ta_ads1", "host": "C2H2", "dopant": "Ta", "site": "ads1", "depth": 2.630826531026802, "conv1": -0.0021095, "conv2": -0.0140733, "en1": -412.86497592, "en2": -412.87765722, "defecttype": "adsorbate", "extension_factor": 1.2133003843727062, "supercell": 441, "dopant_chemical_potential": -11.81970551, "eform": 8.063231990000013, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: a7802cb76154db29b4780fe9d7281bc9
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Lu_int2", "host": "Bi2I6", "dopant": "Lu", "site": "int2", "depth": -0.13761440552845325, "conv1": -0.0665168, "conv2": -0.00395911, "en1": -87.5267906, "en2": -88.35152647, "defecttype": "interstitial", "extension_factor": 1.2739570340226571, "supercell": 221, "dopant_chemical_potential": -4.452474715, "eform": -0.4909190949999891, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: 7febe16e1600696f15b284c30651daba
username: fafb
key_value_pairs:
  {"name": "C2H2_W_int1", "host": "C2H2", "dopant": "W", "site": "int1", "depth": -2.7636467622007843, "conv1": -0.998912, "conv2": -0.0501939, "en1": -396.74126423, "en2": -402.99957684, "defecttype": "adsorbate", "extension_factor": 3.0074791368523983, "supercell": 441, "dopant_chemical_potential": -12.932701305, "eform": 19.054308165000048, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 7, "converged": false}


unique_id: 2572c381f473bb5ded6386371145e39a
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ta_ads1", "host": "Mo2CO2", "dopant": "Ta", "site": "ads1", "depth": 2.1192234991112238, "conv1": -0.0673994, "conv2": 0.000186361, "en1": -735.17742427, "en2": -735.24511648, "defecttype": "adsorbate", "extension_factor": 1.1411348503123082, "supercell": 441, "dopant_chemical_potential": -11.81970551, "eform": 5.897019370000003, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 6, "converged": false}


unique_id: c3a8f770c2c4a60617872192bf659935
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Gd_ads0", "host": "Mo2CO2", "dopant": "Gd", "site": "ads0", "depth": 1.8100934599286727, "conv1": -0.0133593999999999, "conv2": -0.0248282999999999, "en1": -733.86236428, "en2": -734.12130542, "defecttype": "adsorbate", "extension_factor": 0.9477580440892148, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 2c9019d0f031fff96f6809e1f3f2bccd
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Be_ads0", "host": "Nb4C3", "dopant": "Be", "site": "ads0", "depth": 1.5930925086474084, "conv1": -0.00279446, "conv2": -8.71533e-05, "en1": -1126.87827131, "en2": -1126.87869993, "defecttype": "adsorbate", "extension_factor": 0.970708266326533, "supercell": 441, "dopant_chemical_potential": -3.758531975, "eform": 2.07779942499987, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 290acb9fe41eca0f8b6b65161547de32
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Be_int0", "host": "Mo2CO2", "dopant": "Be", "site": "int0", "depth": -0.13432467855902924, "conv1": -0.0867145, "conv2": -0.0117426, "en1": -732.54574273, "en2": -733.27184672, "defecttype": "interstitial", "extension_factor": 1.1236053275157771, "supercell": 441, "dopant_chemical_potential": -3.758531975, "eform": -0.1908844050000024, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 2569b47dd867c3f69e0f65bc93552809
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Gd_int0", "host": "Nb4C3", "dopant": "Gd", "site": "int0", "depth": 0.012931131787023063, "conv1": -0.00459505, "conv2": -0.0014273, "en1": -1106.12883871, "en2": -1106.14698575, "defecttype": "interstitial", "extension_factor": 1.5378097559974544, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 50cf185ac0f1283e9000548745d0e3d5
username: fafb
key_value_pairs:
  {"name": "C2H2_Be_int0", "host": "C2H2", "dopant": "Be", "site": "int0", "depth": -0.00039066761988008246, "conv1": -0.00350765, "conv2": -0.00292666, "en1": -402.74366365, "en2": -402.76563371, "defecttype": "interstitial", "extension_factor": 1.056466340637915, "supercell": 441, "dopant_chemical_potential": -3.758531975, "eform": 10.114081965000045, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: dffe446865b5226eaca27f4cfa0a730b
username: fafb
key_value_pairs:
  {"name": "C2H2_Gd_ads0", "host": "C2H2", "dopant": "Gd", "site": "ads0", "depth": 2.8397360915209107, "conv1": -0.00253411, "conv2": -0.00379537, "en1": -409.54653373, "en2": -409.48370137, "defecttype": "adsorbate", "extension_factor": 1.0401173726671396, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 77dc1326b83298b9f71fe28f58a90ea7
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Gd_ads2", "host": "Ti2CO2", "dopant": "Gd", "site": "ads2", "depth": 3.5435509971837442, "conv1": -0.00617241, "conv2": -0.00391312, "en1": -720.27292012, "en2": -720.26505084, "defecttype": "adsorbate", "extension_factor": 1.326144097688064, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 3c1684639b27b7f034329a930e9adc2b
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Hg_ads2", "host": "Bi2I6", "dopant": "Hg", "site": "ads2", "depth": 1.2616932236162834, "conv1": -0.579005, "conv2": 0.0888988999999999, "en1": -85.81094761, "en2": -86.12461782, "defecttype": "adsorbate", "extension_factor": 1.009428348439422, "supercell": 221, "dopant_chemical_potential": -0.183595435, "eform": -2.5328897249999907, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -3, "converged": false}


unique_id: cd91f7250bb9ad02b77ce8a7eef665ae
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Li_ads0", "host": "Bi2I6", "dopant": "Li", "site": "ads0", "depth": 2.5018398672684463, "conv1": -0.4781189999999999, "conv2": 0.5646979999999999, "en1": -87.22695263, "en2": -87.44827156, "defecttype": "adsorbate", "extension_factor": 1.080655041406796, "supercell": 221, "dopant_chemical_potential": -1.90645214, "eform": -2.133686759999988, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: 48852b887df0891c5e54efe3704d6a8b
username: fafb
key_value_pairs:
  {"name": "BiITe_Zr_ads2", "host": "BiITe", "dopant": "Zr", "site": "ads2", "depth": 1.610229288107636, "conv1": -0.176544, "conv2": 1.02347, "en1": -99.70282259, "en2": -99.83064327, "defecttype": "adsorbate", "extension_factor": 0.9413575712615272, "supercell": 331, "dopant_chemical_potential": -8.521698665, "eform": -3.743252244999995, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 32c9f4024c6f15bcf2f78006d317aa66
username: fafb
key_value_pairs:
  {"name": "BiITe_H_int3", "host": "BiITe", "dopant": "H", "site": "int3", "depth": 0.5415496582587881, "conv1": 1.10446, "conv2": -0.393664, "en1": -89.33532779999999, "en2": -90.61065102, "defecttype": "interstitial", "extension_factor": 1.0248214910555378, "supercell": 331, "dopant_chemical_potential": -3.3953663975, "eform": 0.3504077374999941, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 3bb30187bf2b22307d635a719a14bd7f
username: fafb
key_value_pairs:
  {"name": "As2_Be_int1", "host": "As2", "dopant": "Be", "site": "int1", "depth": 0.004024583180925341, "conv1": -0.00488041, "conv2": 2.4022600000000003e-05, "en1": -81.21341488, "en2": -81.23825877, "defecttype": "interstitial", "extension_factor": 1.0867692937258928, "supercell": 331, "dopant_chemical_potential": -3.758531975, "eform": 2.1420765850000008, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: b2b25a70aa1dfb3e0137e6a8c85e1ae6
username: fafb
key_value_pairs:
  {"name": "As2_Gd_ads1", "host": "As2", "dopant": "Gd", "site": "ads1", "depth": 2.900147726884318, "conv1": -0.0275890999999999, "conv2": -0.0322413999999999, "en1": -83.53094543, "en2": -83.63720303, "defecttype": "adsorbate", "extension_factor": 0.8458086856901158, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 9274dee65750efa095cfa31b193e96ec
username: fafb
key_value_pairs:
  {"name": "As2_Ta_ads0", "host": "As2", "dopant": "Ta", "site": "ads0", "depth": 3.995368197571333, "conv1": -0.0079903, "conv2": 0.213103, "en1": -84.94766086, "en2": -85.00699376, "defecttype": "adsorbate", "extension_factor": 0.8492552355120939, "supercell": 331, "dopant_chemical_potential": -11.81970551, "eform": 6.434515130000002, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 2961db7dc0aed3a191659e0a8e99e74c
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Pr_ads0", "host": "Bi2I6", "dopant": "Pr", "site": "ads0", "depth": 2.4368668941744405, "conv1": 1.29887, "conv2": 1.55153, "en1": -89.82055926, "en2": -90.9852297, "defecttype": "adsorbate", "extension_factor": 0.9715930983254936, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: d8a9b043be3aa235ad6af859ebf680e1
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Mg_ads1", "host": "Ti2CO2", "dopant": "Mg", "site": "ads1", "depth": 1.5076179720699858, "conv1": 0.0245224, "conv2": 0.00753371, "en1": -721.01292502, "en2": -721.04130912, "defecttype": "adsorbate", "extension_factor": 0.9191167612018196, "supercell": 441, "dopant_chemical_potential": -1.502700195, "eform": -173.59330039500003, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: a57873a08d3e1e5c07e6df52436b9404
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ge_ads2", "host": "Mo2CO2", "dopant": "Ge", "site": "ads2", "depth": 1.5417260357827496, "conv1": 0.0191129999999999, "conv2": -0.00919201, "en1": -734.31174297, "en2": -734.35126878, "defecttype": "adsorbate", "extension_factor": 1.075626484270216, "supercell": 441, "dopant_chemical_potential": -4.507869405, "eform": -0.5209690350000722, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 89e75da43084e186342a1225bf192816
username: fafb
key_value_pairs:
  {"name": "As2_Yb_ads2", "host": "As2", "dopant": "Yb", "site": "ads2", "depth": 3.362064577079283, "conv1": -0.0027568, "conv2": -5.50156e-05, "en1": -81.80876419, "en2": -81.8289428, "defecttype": "adsorbate", "extension_factor": 0.8930467462011702, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: f95a0677d247b5ba36ef8933dab945bf
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ge_ads0", "host": "Ti2CO2", "dopant": "Ge", "site": "ads0", "depth": 1.7347981059338422, "conv1": -30.1595, "conv2": -8.029860000000001, "en1": -521.59194714, "en2": -499.62029225, "defecttype": "adsorbate", "extension_factor": 1.0171187389115797, "supercell": 441, "dopant_chemical_potential": -4.507869405, "eform": 50.83288568500007, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: e7f76957ede74a0f92d0a9a798860c11
username: fafb
key_value_pairs:
  {"name": "C2H2_Ni_ads0", "host": "C2H2", "dopant": "Ni", "site": "ads0", "depth": 2.3446035432672576, "conv1": -0.0312325, "conv2": 0.0350269, "en1": -410.08197336, "en2": -410.00447027, "defecttype": "adsorbate", "extension_factor": 1.054636867896761, "supercell": 441, "dopant_chemical_potential": -5.469610195, "eform": 4.586323625000004, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 2490f28f15228521a522aaa8c4ac60ec
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ni_ads2", "host": "Ti2CO2", "dopant": "Ni", "site": "ads2", "depth": 1.3700944527615786, "conv1": -0.00155159, "conv2": 0.000149872, "en1": -722.78120241, "en2": -722.78653041, "defecttype": "adsorbate", "extension_factor": 0.8956699684289362, "supercell": 441, "dopant_chemical_potential": -5.469610195, "eform": -171.3716116849999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: f6d3b576c7f2b155dcb7737370e6843f
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ni_int0", "host": "Nb4C3", "dopant": "Ni", "site": "int0", "depth": 0.004933811823725383, "conv1": 0.0178614, "conv2": -8.613739999999999e-05, "en1": -1124.1937764, "en2": -1124.19291771, "defecttype": "interstitial", "extension_factor": 1.0459900755224123, "supercell": 441, "dopant_chemical_potential": -5.469610195, "eform": 6.474659864999834, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 27d04d9bba6e7efe595f7d9b2ba0a06a
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ni_ads0", "host": "Mo2CO2", "dopant": "Ni", "site": "ads0", "depth": 1.731246676973431, "conv1": -0.0768327, "conv2": 8.1155e-05, "en1": -731.91240534, "en2": -731.98715488, "defecttype": "adsorbate", "extension_factor": 0.985980951973177, "supercell": 441, "dopant_chemical_potential": -5.469610195, "eform": 2.804885654999934, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": -4, "converged": false}


unique_id: 8bdbc6eb97370fadc0f02274f7e64991
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Y_ads2", "host": "Bi2I6", "dopant": "Y", "site": "ads2", "depth": 1.6239549391903565, "conv1": 0.941118, "conv2": 0.40745, "en1": -46.04653963, "en2": -46.66198001, "defecttype": "adsorbate", "extension_factor": 0.9304938854960568, "supercell": 221, "dopant_chemical_potential": -6.42870606, "eform": 43.17485871000001, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: de23f5b566d5df646f33141c61003233
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ce_ads1", "host": "Nb2CO2", "dopant": "Ce", "site": "ads1", "depth": 1.6421548322770496, "conv1": 0.0028473, "conv2": 0.379271, "en1": -774.75374291, "en2": -774.8929277000001, "defecttype": "adsorbate", "extension_factor": 0.898117872974311, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 48105e6565960087bf327fcf351ac769
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Rh_int1", "host": "Ti2CO2", "dopant": "Rh", "site": "int1", "depth": 0.22806602589157263, "conv1": -2.012, "conv2": 0.153935, "en1": -676.04340753, "en2": -683.52884349, "defecttype": "interstitial", "extension_factor": 3.8062662601504313, "supercell": 441, "dopant_chemical_potential": -7.24930329, "eform": -130.33423166999995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: ee8cd5e979328b125a08d105048c3790
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ru_ads1", "host": "Ti2CO2", "dopant": "Ru", "site": "ads1", "depth": 1.538576494196129, "conv1": -0.0233826, "conv2": 0.0588290999999999, "en1": -723.68968294, "en2": -723.95794, "defecttype": "adsorbate", "extension_factor": 0.9178615058127296, "supercell": 441, "dopant_chemical_potential": -9.241992205, "eform": -168.77063926499997, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: e018174eb449a5ea8a159c0751d73a85
username: fafb
key_value_pairs:
  {"name": "BiITe_O_int0", "host": "BiITe", "dopant": "O", "site": "int0", "depth": -0.2256697050377112, "conv1": 0.551162, "conv2": -0.495034, "en1": -91.62710659, "en2": -65.16906510000001, "defecttype": "interstitial", "extension_factor": 1.3196624345664172, "supercell": 331, "dopant_chemical_potential": -4.953416425, "eform": 27.350043685000006, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": false}


unique_id: aadab1e7110fa70307faec01330d38c1
username: fafb
key_value_pairs:
  {"name": "As2_Al_int1", "host": "As2", "dopant": "Al", "site": "int1", "depth": -0.012305275640934386, "conv1": -0.00373363, "conv2": 8.12293e-05, "en1": -80.33268563, "en2": -80.40529252, "defecttype": "interstitial", "extension_factor": 1.2235787081811471, "supercell": 331, "dopant_chemical_potential": -3.7374191225, "eform": 2.9539299825, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: cecc5132d08cf46c8da133730708dc9f
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Pt_int0", "host": "Ti2CO2", "dopant": "Pt", "site": "int0", "depth": 0.01370187545701229, "conv1": -0.00433258, "conv2": -9.3119e-05, "en1": -716.73914478, "en2": -716.76414018, "defecttype": "interstitial", "extension_factor": 1.428322836483528, "supercell": 441, "dopant_chemical_potential": -6.1156370275, "eform": -164.7031946225, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 1222e6312b0b68290baa81f514d31e7c
username: fafb
key_value_pairs:
  {"name": "C2H2_Pt_int2", "host": "C2H2", "dopant": "Pt", "site": "int2", "depth": 2.6200802994655663, "conv1": -0.0575342, "conv2": -0.0760955, "en1": -396.87402687, "en2": -397.42862669, "defecttype": "adsorbate", "extension_factor": 2.8463238558692114, "supercell": 441, "dopant_chemical_potential": -6.1156370275, "eform": 17.80819403750003, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 88c286bb33614303de6bc2ccbdbf3784
username: fafb
key_value_pairs:
  {"name": "C2H2_Al_int0", "host": "C2H2", "dopant": "Al", "site": "int0", "depth": 0.018320823143948103, "conv1": 0.126247, "conv2": 0.00696853, "en1": -400.27653556, "en2": -402.37592842, "defecttype": "interstitial", "extension_factor": 1.2880700959361115, "supercell": 441, "dopant_chemical_potential": -3.7374191225, "eform": 10.482674402500036, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 121556338ffa51ab6b913a5cddd1cdc1
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Pt_ads2", "host": "Nb4C3", "dopant": "Pt", "site": "ads2", "depth": 1.5085138591199967, "conv1": -0.00187878, "conv2": -8.12379e-05, "en1": -1131.95786077, "en2": -1131.95622425, "defecttype": "adsorbate", "extension_factor": 0.9629524510046203, "supercell": 441, "dopant_chemical_potential": -6.1156370275, "eform": -0.6426198425001957, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 7528b6118ee9dd0024c1edca1b8e801b
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Al_int0", "host": "Mo2CO2", "dopant": "Al", "site": "int0", "depth": 0.14800561467950432, "conv1": -0.00773817, "conv2": -0.042151, "en1": -729.12326932, "en2": -729.48590619, "defecttype": "interstitial", "extension_factor": 1.3789100042290692, "supercell": 441, "dopant_chemical_potential": -3.7374191225, "eform": 3.5739432724999456, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 6d6fe0a317952e33049b64d4fdc14f43
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Al_ads0", "host": "Nb4C3", "dopant": "Al", "site": "ads0", "depth": 1.6700304551249812, "conv1": -0.00171434, "conv2": -4.4647e-05, "en1": -1128.06661052, "en2": -1128.06473037, "defecttype": "adsorbate", "extension_factor": 0.9693258366657156, "supercell": 441, "dopant_chemical_potential": -3.7374191225, "eform": 0.8706561324999025, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: a6a87008ac737827bcb49589d8fa0d7e
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_F_int0", "host": "Ti2CO2", "dopant": "F", "site": "int0", "depth": 0.0011939805310757904, "conv1": -0.00369113, "conv2": 7.23876e-05, "en1": -718.85962151, "en2": -718.87801499, "defecttype": "interstitial", "extension_factor": 1.0660639547683737, "supercell": 441, "dopant_chemical_potential": -1.8299670325, "eform": -171.10273942749996, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 873ee0a6d4d9b84bf2f554c11cbe1369
username: fafb
key_value_pairs:
  {"name": "CNb2O2_N_ads0", "host": "Nb2CO2", "dopant": "N", "site": "ads0", "depth": 1.5386136911630315, "conv1": -0.00350933, "conv2": -0.000177614, "en1": -771.4629447000001, "en2": -771.46363955, "defecttype": "adsorbate", "extension_factor": 1.0268952139837435, "supercell": 441, "dopant_chemical_potential": -8.34141351, "eform": 4.607774629999944, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 76cf96dcdc3418fe421ec4e5bc2b14fb
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Mo_int4", "host": "Bi2I6", "dopant": "Mo", "site": "int4", "depth": 0.0031401698235734017, "conv1": -0.2090679999999999, "conv2": -1.5437299999999998, "en1": -98.07920663, "en2": -98.3120056, "defecttype": "interstitial", "extension_factor": 1.0414906016254686, "supercell": 221, "dopant_chemical_potential": -10.90733766, "eform": -3.99653528, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 26462216c3245bc6c7a1e0f6369a034f
username: fafb
key_value_pairs:
  {"name": "As2_Ru_ads2", "host": "As2", "dopant": "Ru", "site": "ads2", "depth": 2.5883075801228594, "conv1": -0.00613529, "conv2": -1.01848e-05, "en1": -86.53732658, "en2": -86.72774059999999, "defecttype": "adsorbate", "extension_factor": 1.0237366006985964, "supercell": 331, "dopant_chemical_potential": -9.241992205, "eform": 2.1360549849999995, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 26821b9b1084c5208746d4a5a46845df
username: fafb
key_value_pairs:
  {"name": "BiITe_Se_int1", "host": "BiITe", "dopant": "Se", "site": "int1", "depth": 0.2374822492062525, "conv1": 1.11956, "conv2": -0.075427, "en1": -89.06817947, "en2": -90.14138957, "defecttype": "interstitial", "extension_factor": 1.4060307344936065, "supercell": 331, "dopant_chemical_potential": -3.5038482133333333, "eform": 0.928151003333332, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: de239e69eaafe1a58482b39346d44477
username: fafb
key_value_pairs:
  {"name": "Bi2I6_B_int3", "host": "Bi2I6", "dopant": "B", "site": "int3", "depth": 0.5287817527005327, "conv1": -0.0988534, "conv2": 1.34002, "en1": -92.43504855, "en2": -91.2279899, "defecttype": "interstitial", "extension_factor": 1.0527445046857236, "supercell": 221, "dopant_chemical_potential": -6.7059564875, "eform": -1.1139007524999904, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 58a89e6d9e5c088a87bbe825de6463c0
username: fafb
key_value_pairs:
  {"name": "BiITe_Ga_int3", "host": "BiITe", "dopant": "Ga", "site": "int3", "depth": 0.5502358458047989, "conv1": -0.522085, "conv2": -0.705665, "en1": -94.01493163, "en2": -93.56719843, "defecttype": "interstitial", "extension_factor": 1.0452306221124232, "supercell": 331, "dopant_chemical_potential": -2.92144759375, "eform": -3.080058476250005, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": false}


unique_id: c66a42b2c180e5f2000ab4edb8f73387
username: fafb
key_value_pairs:
  {"name": "C2H2_In_ads2", "host": "C2H2", "dopant": "In", "site": "ads2", "depth": 2.0437913946240647, "conv1": -0.00782554, "conv2": -0.000420962, "en1": -409.33893944, "en2": -409.4435151, "defecttype": "adsorbate", "extension_factor": 1.289153465334718, "supercell": 441, "dopant_chemical_potential": -2.5362335, "eform": 2.213902100000004, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 16f14c01db7f8b0c7a3371b8a7811b72
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_In_ads0", "host": "Ti2CO2", "dopant": "In", "site": "ads0", "depth": 1.974928575077572, "conv1": -0.0019242999999999, "conv2": -5.96271e-05, "en1": -721.72447922, "en2": -721.73244719, "defecttype": "adsorbate", "extension_factor": 1.0366299979684748, "supercell": 441, "dopant_chemical_potential": -2.5362335, "eform": -173.25090515999997, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 33b7e6737a68a5fa5bcaa824358abe4a
username: fafb
key_value_pairs:
  {"name": "CMo2O2_In_ads2", "host": "Mo2CO2", "dopant": "In", "site": "ads2", "depth": 1.684967193433816, "conv1": 3.31883, "conv2": -1.35331, "en1": -717.01279409, "en2": -719.51446471, "defecttype": "adsorbate", "extension_factor": 1.0865953433565956, "supercell": 441, "dopant_chemical_potential": -2.5362335, "eform": 12.344199130000012, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": -1, "converged": false}


unique_id: a8303dfca3b099d59761c383290df23b
username: fafb
key_value_pairs:
  {"name": "CNb2O2_S_int0", "host": "Nb2CO2", "dopant": "S", "site": "int0", "depth": -0.010440043464247725, "conv1": 0.0083246, "conv2": 0.000110089, "en1": -759.78523517, "en2": -759.95898965, "defecttype": "interstitial", "extension_factor": 1.351886123905329, "supercell": 441, "dopant_chemical_potential": -3.50545684, "eform": 11.276467859999949, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: a4a3b7ae0d1be128582ffad5398632a6
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Cl_int0", "host": "Bi2I6", "dopant": "Cl", "site": "int0", "depth": -0.009431288178635406, "conv1": 1.10951, "conv2": -0.594512, "en1": -83.72419649999999, "en2": -85.84208157, "defecttype": "interstitial", "extension_factor": 1.2998601278986357, "supercell": 221, "dopant_chemical_potential": -1.84984151, "eform": -0.584107399999998, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: db0758563381896ec83034f25bb642b3
username: fafb
key_value_pairs:
  {"name": "C2H2_Cl_ads0", "host": "C2H2", "dopant": "Cl", "site": "ads0", "depth": 2.179979070580925, "conv1": -0.00331171, "conv2": -6.44755e-05, "en1": -410.18313666, "en2": -410.19209205, "defecttype": "adsorbate", "extension_factor": 1.0638547151274953, "supercell": 441, "dopant_chemical_potential": -1.84984151, "eform": 0.7789331600000322, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: dd8cd1a946beb899ec8b4717d0a8f03b
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Cl_ads2", "host": "Ti2CO2", "dopant": "Cl", "site": "ads2", "depth": 1.776684792210397, "conv1": 0.0166524, "conv2": -0.00122102, "en1": -719.43805977, "en2": -719.46284267, "defecttype": "adsorbate", "extension_factor": 1.1332545721061762, "supercell": 441, "dopant_chemical_potential": -1.84984151, "eform": -171.66769262999995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: e9a390a83c22d3559758aa82c11083d9
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Cl_ads0", "host": "Mo2CO2", "dopant": "Cl", "site": "ads0", "depth": 1.8354672976218163, "conv1": 0.00863586, "conv2": -0.0180048, "en1": -729.99775504, "en2": -729.97630239, "defecttype": "adsorbate", "extension_factor": 1.0634615211758471, "supercell": 441, "dopant_chemical_potential": -1.84984151, "eform": 1.195969459999982, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: a6ee487de5f339038e31bc567b5e8721
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Cl_int0", "host": "Nb4C3", "dopant": "Cl", "site": "int0", "depth": -0.017199489258430085, "conv1": -0.00276676, "conv2": 7.56462e-05, "en1": -1114.7366136, "en2": -1114.73787034, "defecttype": "interstitial", "extension_factor": 1.0603756754127012, "supercell": 441, "dopant_chemical_potential": -1.84984151, "eform": 12.309938549999938, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 54e5bf60935bac5f3f024495fb52891a
username: fafb
key_value_pairs:
  {"name": "BiITe_Cs_ads0", "host": "BiITe", "dopant": "Cs", "site": "ads0", "depth": 2.9763772236758803, "conv1": 0.5283439999999999, "conv2": -0.512079, "en1": -90.9684003, "en2": -91.47563974, "defecttype": "adsorbate", "extension_factor": 0.9943374702038162, "supercell": 331, "dopant_chemical_potential": -0.847900625, "eform": -3.0620467550000057, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: d7748d1335a8abdc2b1f68492e9a20ec
username: fafb
key_value_pairs:
  {"name": "Bi2I6_In_int2", "host": "Bi2I6", "dopant": "In", "site": "int2", "depth": -0.1892121980986496, "conv1": 1.24725, "conv2": -0.176174, "en1": -89.62346142, "en2": -90.3775503, "defecttype": "interstitial", "extension_factor": 1.072412866645537, "supercell": 221, "dopant_chemical_potential": -2.5362335, "eform": -4.433184139999988, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: e941f85966b7188d3d689b2c82d7c0a2
username: fafb
key_value_pairs:
  {"name": "BiITe_N_int1", "host": "BiITe", "dopant": "N", "site": "int1", "depth": 0.1673902322764107, "conv1": -0.605459, "conv2": -0.304481, "en1": -93.58883818, "en2": -94.35998503, "defecttype": "interstitial", "extension_factor": 1.074883507912909, "supercell": 331, "dopant_chemical_potential": -8.34141351, "eform": 1.5471208399999965, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 9eab26397d7d355b6a66b7cb3a67498e
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Si_int4", "host": "Bi2I6", "dopant": "Si", "site": "int4", "depth": -0.0019040173793783213, "conv1": 0.1575349999999999, "conv2": 0.360529, "en1": -90.48209753, "en2": -90.47055848, "defecttype": "interstitial", "extension_factor": 1.0209157791267105, "supercell": 221, "dopant_chemical_potential": -5.420370725, "eform": -1.6420550949999877, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 25048a14197bf1ad4389c8a37f52d31b
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Cd_ads0", "host": "Nb2CO2", "dopant": "Cd", "site": "ads0", "depth": 2.2595310920963527, "conv1": -0.00120691, "conv2": -6.37446e-05, "en1": -767.75366599, "en2": -767.76502527, "defecttype": "adsorbate", "extension_factor": 1.1360878900007558, "supercell": 441, "dopant_chemical_potential": -0.76510757, "eform": 0.7300829699999575, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 70f8d985f756beccd26475452c92bf58
username: fafb
key_value_pairs:
  {"name": "BiITe_S_ads1", "host": "BiITe", "dopant": "S", "site": "ads1", "depth": 1.5898375638642284, "conv1": 0.997774, "conv2": -0.383264, "en1": -92.06158394, "en2": -92.67330359, "defecttype": "adsorbate", "extension_factor": 1.042000312358483, "supercell": 331, "dopant_chemical_potential": -3.50545684, "eform": -1.6021543900000037, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: e91bf753ec49eb2aa09b49f7164b0160
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Fe_int0", "host": "Nb2CO2", "dopant": "Fe", "site": "int0", "depth": -0.00393867729079907, "conv1": 0.00975039, "conv2": -0.00158082, "en1": -766.50220314, "en2": -766.532617, "defecttype": "interstitial", "extension_factor": 1.3053522445934007, "supercell": 441, "dopant_chemical_potential": -8.24112909, "eform": 9.43851276000002, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: b83e962b86039ca2b9d6eb34e169f860
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Na_int4", "host": "Bi2I6", "dopant": "Na", "site": "int4", "depth": -0.0001464068928894215, "conv1": -0.672309, "conv2": 0.225925, "en1": -89.35991465, "en2": -88.89202866, "defecttype": "interstitial", "extension_factor": 1.0266851545395914, "supercell": 221, "dopant_chemical_potential": -1.3120441066666666, "eform": -4.17185189333332, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: d6eb6421e610f5005c285878f98cdb6b
username: fafb
key_value_pairs:
  {"name": "C2H2_P_int1", "host": "C2H2", "dopant": "P", "site": "int1", "depth": -2.2616298554256846, "conv1": -0.125685, "conv2": -0.1007059999999999, "en1": -396.53214086, "en2": -399.23251204, "defecttype": "adsorbate", "extension_factor": 1.7587697214330094, "supercell": 441, "dopant_chemical_potential": -5.37555892, "eform": 15.26423058, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: f6746878044a160485f593b76d99fff5
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Pt_ads2", "host": "Bi2I6", "dopant": "Pt", "site": "ads2", "depth": 1.2645619532816568, "conv1": 0.343842, "conv2": -0.0841548, "en1": -90.07688282, "en2": -90.25091753, "defecttype": "adsorbate", "extension_factor": 0.9707354476148368, "supercell": 221, "dopant_chemical_potential": -6.1156370275, "eform": -0.7271478424999884, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: 24dc7ab7ca6ae8c1324c4cbe6d2f1b9d
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Al_ads0", "host": "Bi2I6", "dopant": "Al", "site": "ads0", "depth": 2.4637783789513303, "conv1": 0.237973, "conv2": 0.123551, "en1": -87.09857657, "en2": -87.19429993, "defecttype": "adsorbate", "extension_factor": 1.0306991744450893, "supercell": 221, "dopant_chemical_potential": -3.7374191225, "eform": -0.0487481474999929, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 166e03d178f29a82a42dcfc022eb1576
username: fafb
key_value_pairs:
  {"name": "BiITe_As_int3", "host": "BiITe", "dopant": "As", "site": "int3", "depth": 0.6047583491760359, "conv1": 0.600531, "conv2": 0.00188259, "en1": -92.23234118, "en2": -93.01705261, "defecttype": "interstitial", "extension_factor": 1.085283386402538, "supercell": 331, "dopant_chemical_potential": -4.681127165, "eform": -0.7702330849999929, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 47f550fde14b7175792a07ecb825ced9
username: fafb
key_value_pairs:
  {"name": "BiITe_Ba_ads2", "host": "BiITe", "dopant": "Ba", "site": "ads2", "depth": 2.1753390135409476, "conv1": 0.303748, "conv2": 0.415763, "en1": -93.02986001, "en2": -93.37545221, "defecttype": "adsorbate", "extension_factor": 0.9817281681915382, "supercell": 331, "dopant_chemical_potential": -1.90654936, "eform": -3.9032104900000064, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 754c4c0a78b3bcd88bbd8266ca5fbed3
username: fafb
key_value_pairs:
  {"name": "Bi2I6_C_int2", "host": "Bi2I6", "dopant": "C", "site": "int2", "depth": -0.28525608749581055, "conv1": 0.392373, "conv2": -0.151361, "en1": -89.57833699, "en2": -90.75493177, "defecttype": "interstitial", "extension_factor": 1.0264059661673706, "supercell": 221, "dopant_chemical_potential": -9.2282470075, "eform": 1.881447897500008, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: b7bb915386444ee6a192ef4f9b95cecd
username: fafb
key_value_pairs:
  {"name": "BiITe_Cr_ads2", "host": "BiITe", "dopant": "Cr", "site": "ads2", "depth": 1.276701045524139, "conv1": 0.8822979999999999, "conv2": -1.59505, "en1": -96.51577795, "en2": -98.54825272, "defecttype": "adsorbate", "extension_factor": 0.9484255728397156, "supercell": 331, "dopant_chemical_potential": -9.512811205, "eform": -1.4697491549999937, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: f900b03d5606e7551d320bcb17d0c0ab
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ru_int3", "host": "Bi2I6", "dopant": "Ru", "site": "int3", "depth": 0.4645023064022232, "conv1": -0.109574, "conv2": 0.247604, "en1": -92.68113483, "en2": -93.38065293, "defecttype": "interstitial", "extension_factor": 1.0508950510101698, "supercell": 221, "dopant_chemical_potential": -9.241992205, "eform": -0.730528064999989, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 517e693e12d68240463eeea7a9088c4b
username: fafb
key_value_pairs:
  {"name": "CNb2O2_O_ads1", "host": "Nb2CO2", "dopant": "O", "site": "ads1", "depth": 0.5242162194586731, "conv1": 0.003184, "conv2": -2.64325e-05, "en1": -774.81811046, "en2": -774.85813201, "defecttype": "interstitial", "extension_factor": 1.2195858583829466, "supercell": 441, "dopant_chemical_potential": -4.953416425, "eform": -2.1747149149999814, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 84d4ab2e4140e1de2b5d2ec8c5259fb6
username: fafb
key_value_pairs:
  {"name": "As2_Cl_ads1", "host": "As2", "dopant": "Cl", "site": "ads1", "depth": 3.2995916277958743, "conv1": -0.00467897, "conv2": -0.00120052, "en1": -81.81183786, "en2": -81.88091351, "defecttype": "adsorbate", "extension_factor": 1.2600395540168234, "supercell": 331, "dopant_chemical_potential": -1.84984151, "eform": -0.4092686199999962, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 6aeeb86b997d5bc8e10f9a341b4dffde
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ni_int0", "host": "Bi2I6", "dopant": "Ni", "site": "int0", "depth": -0.004958486473387967, "conv1": -0.525963, "conv2": 0.443043, "en1": -89.04021594, "en2": -87.74742259, "defecttype": "interstitial", "extension_factor": 1.2055016205066509, "supercell": 221, "dopant_chemical_potential": -5.469610195, "eform": 1.1303202650000073, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 2, "converged": false}


unique_id: b9604ef675d40047ad6eeff74f3917bf
username: fafb
key_value_pairs:
  {"name": "BiITe_Sc_int3", "host": "BiITe", "dopant": "Sc", "site": "int3", "depth": 0.5535710188342957, "conv1": 1.21305, "conv2": -0.8383440000000001, "en1": -101.05159863, "en2": -100.36507514, "defecttype": "interstitial", "extension_factor": 1.0523885562291708, "supercell": 331, "dopant_chemical_potential": -6.249091255, "eform": -6.550291525000002, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": false}


unique_id: b0ab5e067aa34ed2b25cd8760ba2ed96
username: fafb
key_value_pairs:
  {"name": "CMo2O2_F_ads2", "host": "Mo2CO2", "dopant": "F", "site": "ads2", "depth": 1.1111260430220604, "conv1": 0.0965623999999999, "conv2": -0.0375128, "en1": -731.45361012, "en2": -731.53288283, "defecttype": "adsorbate", "extension_factor": 1.0607972360864597, "supercell": 441, "dopant_chemical_potential": -1.8299670325, "eform": -0.3804854574999661, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: 3646494445795cbf7b602a2aa7ee6225
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ge_int2", "host": "Bi2I6", "dopant": "Ge", "site": "int2", "depth": -0.15573372359906623, "conv1": 0.251034, "conv2": -0.0744561, "en1": -87.79995266, "en2": -87.74366199, "defecttype": "interstitial", "extension_factor": 1.0472365528871064, "supercell": 221, "dopant_chemical_potential": -4.507869405, "eform": 0.1723400750000001, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: bdccdc679e211bcc7b39234e8bcd1d51
username: fafb
key_value_pairs:
  {"name": "C2H2_Pr_int0", "host": "C2H2", "dopant": "Pr", "site": "int0", "depth": 0.010022851889095387, "conv1": -0.240779, "conv2": -0.539489, "en1": -339.51202136, "en2": -348.35010481, "defecttype": "interstitial", "extension_factor": 1.157916061387497, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: dd0f5b76e2687719474277f6d2a574d4
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Mg_int3", "host": "Bi2I6", "dopant": "Mg", "site": "int3", "depth": 0.5023134714034048, "conv1": -0.93547, "conv2": -0.638882, "en1": -90.02700688, "en2": -89.14008498, "defecttype": "interstitial", "extension_factor": 1.058136921319992, "supercell": 221, "dopant_chemical_potential": -1.502700195, "eform": -4.229252124999992, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 4001509c37e2859b3d24781761adfe6f
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Pr_ads0", "host": "Nb4C3", "dopant": "Pr", "site": "ads0", "depth": 1.6955351956087685, "conv1": -0.000442677, "conv2": 0.0014956, "en1": -1125.77529106, "en2": -1125.75006414, "defecttype": "adsorbate", "extension_factor": 1.24328755307251, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 8bf693d113b7965538613e8996a9ba86
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Pr_int0", "host": "Mo2CO2", "dopant": "Pr", "site": "int0", "depth": -0.007525653646654817, "conv1": -0.0370756999999999, "conv2": -0.0447163999999999, "en1": -712.36745188, "en2": -712.72196985, "defecttype": "interstitial", "extension_factor": 4.585562001754884, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 512c76d6edfaa6dd95fb46a795d60894
username: fafb
key_value_pairs:
  {"name": "CNb2O2_H_ads2", "host": "Nb2CO2", "dopant": "H", "site": "ads2", "depth": 0.8471875713233892, "conv1": -0.00472607, "conv2": 0.00221491, "en1": -769.23167752, "en2": -769.23504502, "defecttype": "interstitial", "extension_factor": 1.020208938674917, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": 1.890322047499952, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 33cf7d705b59d5cbcc8f541c3acd7005
username: fafb
key_value_pairs:
  {"name": "CNb2O2_La_int0", "host": "Nb2CO2", "dopant": "La", "site": "int0", "depth": -0.003216763334040064, "conv1": 0.00210753, "conv2": -0.107367, "en1": -749.78070932, "en2": -750.00466414, "defecttype": "interstitial", "extension_factor": 2.651732934983514, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": -9, "converged": true}


unique_id: 5ade2cdb0ab7727a76fad3714a27e247
username: fafb
key_value_pairs:
  {"name": "BiITe_Cu_ads1", "host": "BiITe", "dopant": "Cu", "site": "ads1", "depth": 1.6124328418091176, "conv1": 0.8938209999999999, "conv2": -1.77603, "en1": -91.75331788, "en2": -93.36944134, "defecttype": "adsorbate", "extension_factor": 0.9809291203636208, "supercell": 331, "dopant_chemical_potential": -3.7298232125, "eform": -2.0739257674999947, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 81aa4428620be9bbbcc48aca7f10665b
username: fafb
key_value_pairs:
  {"name": "C2H2_Li_int0", "host": "C2H2", "dopant": "Li", "site": "int0", "depth": 0.00180329580461479, "conv1": -0.00346902, "conv2": -0.000414668, "en1": -403.36041312, "en2": -403.37568424, "defecttype": "interstitial", "extension_factor": 1.017048058600864, "supercell": 441, "dopant_chemical_potential": -1.90645214, "eform": 7.651951600000019, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: c918d0775a2121b3edf4d2b0438fbb1d
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Li_ads0", "host": "Nb4C3", "dopant": "Li", "site": "ads0", "depth": 1.694007842530961, "conv1": -0.000949076, "conv2": -2.1346e-05, "en1": -1127.12862572, "en2": -1127.12653229, "defecttype": "adsorbate", "extension_factor": 0.9725168523196768, "supercell": 441, "dopant_chemical_potential": -1.90645214, "eform": -0.0221127699999772, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 3d5acfa0246fa3240cf8260a70174f25
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Li_int0", "host": "Mo2CO2", "dopant": "Li", "site": "int0", "depth": -0.007969541628215024, "conv1": -0.216119, "conv2": 0.00283555, "en1": -729.3342507, "en2": -730.39212903, "defecttype": "interstitial", "extension_factor": 1.108478545503203, "supercell": 441, "dopant_chemical_potential": -1.90645214, "eform": 0.8367534500000045, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: b4ae3ce230c627f0f806801e7ff593d4
username: fafb
key_value_pairs:
  {"name": "CNb2O2_I_ads0", "host": "Nb2CO2", "dopant": "I", "site": "ads0", "depth": 2.173558799787614, "conv1": -0.00167082, "conv2": -0.000141077, "en1": -768.07188137, "en2": -768.08123335, "defecttype": "adsorbate", "extension_factor": 1.1069911686722675, "supercell": 441, "dopant_chemical_potential": -1.522929255, "eform": 1.1716965749999335, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 242c0b7130759511c8ee4c6e0155064e
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Hg_ads2", "host": "Nb4C3", "dopant": "Hg", "site": "ads2", "depth": 1.635462666693916, "conv1": -0.00428679, "conv2": -9.51207e-05, "en1": -1125.75565843, "en2": -1125.7598502, "defecttype": "adsorbate", "extension_factor": 1.0023893167736089, "supercell": 441, "dopant_chemical_potential": -0.183595435, "eform": -0.3782873850001645, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 179c3a3891f6712f51d508255bd7e809
username: fafb
key_value_pairs:
  {"name": "C2H2_Hg_int2", "host": "C2H2", "dopant": "Hg", "site": "int2", "depth": 2.981770044948074, "conv1": -1.83783, "conv2": -0.0330195, "en1": -123.73149567, "en2": -396.41774592, "defecttype": "adsorbate", "extension_factor": 3.670231836140344, "supercell": 441, "dopant_chemical_potential": -0.183595435, "eform": 12.887033215000002, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": -1, "converged": false}


unique_id: bc863932bc14bbe0f9bd17a459af30f3
username: fafb
key_value_pairs:
  {"name": "As2_Li_int1", "host": "As2", "dopant": "Li", "site": "int1", "depth": 0.002698902613005607, "conv1": -0.00394235, "conv2": -8.073640000000001e-05, "en1": -80.25088452, "en2": -80.35875778, "defecttype": "interstitial", "extension_factor": 1.1220278347311197, "supercell": 331, "dopant_chemical_potential": -1.90645214, "eform": 1.1694977399999982, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: b989ba33f6057d388a0d2aad248614f1
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Hg_int0", "host": "Ti2CO2", "dopant": "Hg", "site": "int0", "depth": -0.10247263779371649, "conv1": -0.0311629, "conv2": -5.34788e-05, "en1": -709.187507, "en2": -709.34300978, "defecttype": "interstitial", "extension_factor": 1.4252575778326582, "supercell": 441, "dopant_chemical_potential": -0.183595435, "eform": -163.21410581499995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: bf78b606c60a379b48051a714b1fe4ce
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Be_ads0", "host": "Bi2I6", "dopant": "Be", "site": "ads0", "depth": 2.1278705464087513, "conv1": -0.380511, "conv2": -0.672906, "en1": -85.75519814, "en2": -85.96813202, "defecttype": "adsorbate", "extension_factor": 0.9943201607051828, "supercell": 221, "dopant_chemical_potential": -3.758531975, "eform": 1.198532615000008, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: b03347d651b49fbf092b39660cc44554
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Lu_ads0", "host": "Ti2CO2", "dopant": "Lu", "site": "ads0", "depth": 1.8225317608408764, "conv1": -6.69071, "conv2": -2.0035, "en1": -710.53766765, "en2": -702.9499038, "defecttype": "adsorbate", "extension_factor": 0.9626550793545744, "supercell": 441, "dopant_chemical_potential": -4.452474715, "eform": -152.552120555, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": -1, "converged": false}


unique_id: 2b0d6f04270f4937522c1ff91bfe387c
username: fafb
key_value_pairs:
  {"name": "C2H2_Lu_ads2", "host": "C2H2", "dopant": "Lu", "site": "ads2", "depth": 2.8061963276339377, "conv1": -0.00636693, "conv2": -0.00120503, "en1": -409.49169267, "en2": -409.50503133, "defecttype": "adsorbate", "extension_factor": 1.1809775476216275, "supercell": 441, "dopant_chemical_potential": -4.452474715, "eform": 4.068627085000009, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: ad92e91c5b93311b865b3940a3ab7871
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Lu_ads2", "host": "Mo2CO2", "dopant": "Lu", "site": "ads2", "depth": 1.472214806705958, "conv1": -0.0907088, "conv2": -0.0227551, "en1": -738.68181556, "en2": -740.51177212, "defecttype": "adsorbate", "extension_factor": 0.9526223395874264, "supercell": 441, "dopant_chemical_potential": -4.452474715, "eform": -6.736867065000062, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 5dd1658a45eeebe369184897b7767bb8
username: fafb
key_value_pairs:
  {"name": "As2_Pr_int1", "host": "As2", "dopant": "Pr", "site": "int1", "depth": 0.007917760678417235, "conv1": -0.00109062, "conv2": -0.00285452, "en1": -80.67202318, "en2": -80.7258037, "defecttype": "interstitial", "extension_factor": 1.349459661627281, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 9e3859ead9451013d557a5804c5dc957
username: fafb
key_value_pairs:
  {"name": "BiITe_Ag_ads5", "host": "BiITe", "dopant": "Ag", "site": "ads5", "depth": -1.5423852218747034, "conv1": 0.766073, "conv2": -0.0938558999999999, "en1": -89.85497333, "en2": -90.11826829, "defecttype": "adsorbate", "extension_factor": 0.9902530768762524, "supercell": 331, "dopant_chemical_potential": -2.7174974175, "eform": 0.1649214874999969, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 7296da61bcc59456aaa4e6300d90e177
username: fafb
key_value_pairs:
  {"name": "BiITe_Rb_ads4", "host": "BiITe", "dopant": "Rb", "site": "ads4", "depth": -2.4156711812797274, "conv1": 0.683909, "conv2": 0.163849, "en1": -91.05486983, "en2": -91.67358579, "defecttype": "adsorbate", "extension_factor": 1.0041078985909195, "supercell": 331, "dopant_chemical_potential": -0.933634225, "eform": -3.174259205000004, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: a88a2e0e5cd5fd4d60d1ad198fed8647
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Sb_int4", "host": "Bi2I6", "dopant": "Sb", "site": "int4", "depth": -0.0028190989018850895, "conv1": 0.141226, "conv2": 0.0392755, "en1": -91.73602167, "en2": -91.53628813, "defecttype": "interstitial", "extension_factor": 1.0333572482063598, "supercell": 221, "dopant_chemical_potential": -4.14761935, "eform": -3.980536119999996, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 1cdf89f723806bfaea78773987da83ca
username: fafb
key_value_pairs:
  {"name": "BiITe_Be_ads5", "host": "BiITe", "dopant": "Be", "site": "ads5", "depth": -0.9015325581221677, "conv1": -1.21199, "conv2": 0.444492, "en1": -93.71201358, "en2": -93.04489932, "defecttype": "interstitial", "extension_factor": 1.0764047828487968, "supercell": 331, "dopant_chemical_potential": -3.758531975, "eform": -1.7206749849999992, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 5cd7af97c5d29abbd71cedf059b1cf5c
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Cr_int0", "host": "Nb2CO2", "dopant": "Cr", "site": "int0", "depth": 0.05474965061553156, "conv1": -0.0124837, "conv2": -0.0847414, "en1": -768.27624379, "en2": -768.15698513, "defecttype": "interstitial", "extension_factor": 1.2498757728938876, "supercell": 441, "dopant_chemical_potential": -9.512811205, "eform": 9.085826745000029, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: ec4907058ab2c1ff133a69e10ed996e2
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ba_int0", "host": "Nb2CO2", "dopant": "Ba", "site": "int0", "depth": -0.08005066565441905, "conv1": -0.060114, "conv2": 0.43915, "en1": -744.66145443, "en2": -745.30365824, "defecttype": "interstitial", "extension_factor": 3.4840459972573754, "supercell": 441, "dopant_chemical_potential": -1.90654936, "eform": 24.332891789999977, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 9, "converged": false}


unique_id: e14b0850e329d0c8be83a006c8d6be0a
username: fafb
key_value_pairs:
  {"name": "C2H2_Pb_ads1", "host": "C2H2", "dopant": "Pb", "site": "ads1", "depth": 2.6684964383881913, "conv1": -0.00193924, "conv2": -0.00499295, "en1": -409.87695092, "en2": -409.84026637, "defecttype": "adsorbate", "extension_factor": 1.3433987731375368, "supercell": 441, "dopant_chemical_potential": -3.554778985, "eform": 2.8356963150000225, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: ffb13af823d00c8f7f55cc3e2bf2f702
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Pb_ads1", "host": "Mo2CO2", "dopant": "Pb", "site": "ads1", "depth": 1.8021108357689373, "conv1": 3.35855, "conv2": -4.99383, "en1": -736.12347797, "en2": -742.92088024, "defecttype": "adsorbate", "extension_factor": 1.026945205889288, "supercell": 441, "dopant_chemical_potential": -3.554778985, "eform": -10.043670914999993, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: ba43d8097a18c4cf9a3d99db0cef4394
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Rb_ads1", "host": "Bi2I6", "dopant": "Rb", "site": "ads1", "depth": 2.2024111639361243, "conv1": -0.361658, "conv2": 0.315816, "en1": -88.05428271, "en2": -87.60201479, "defecttype": "adsorbate", "extension_factor": 1.0049486382789, "supercell": 221, "dopant_chemical_potential": -0.933634225, "eform": -3.2602479049999915, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 480ed655f11095221efa423e96dddc4b
username: fafb
key_value_pairs:
  {"name": "C3Nb4_F_ads2", "host": "Nb4C3", "dopant": "F", "site": "ads2", "depth": 1.3882442911018023, "conv1": -0.00150185, "conv2": -9.31334e-05, "en1": -1131.50517467, "en2": -1131.50285204, "defecttype": "adsorbate", "extension_factor": 1.0215488132546928, "supercell": 441, "dopant_chemical_potential": -1.8299670325, "eform": -4.474917627500198, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: c95a0d16046b6e4bf6c4e782eb85ac67
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ag_ads0", "host": "Bi2I6", "dopant": "Ag", "site": "ads0", "depth": 2.3503029767777472, "conv1": -0.3091, "conv2": -1.02515, "en1": -85.8490242, "en2": -86.95226673, "defecttype": "adsorbate", "extension_factor": 0.9905522009168752, "supercell": 221, "dopant_chemical_potential": -2.7174974175, "eform": -0.8266366524999982, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 505de45fb80b0bf965474a3a3fd8d074
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Co_ads0", "host": "Nb2CO2", "dopant": "Co", "site": "ads0", "depth": 1.7610716640975397, "conv1": -0.00157182, "conv2": -5.13462e-05, "en1": -771.09095511, "en2": -771.11193466, "defecttype": "adsorbate", "extension_factor": 0.9905721510165344, "supercell": 441, "dopant_chemical_potential": -7.035318725, "eform": 3.653384735000007, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 9df5fd72760b7b695236c1415b402c50
username: fafb
key_value_pairs:
  {"name": "BiITe_V_ads4", "host": "BiITe", "dopant": "V", "site": "ads4", "depth": -1.6337350834682138, "conv1": 1.26784, "conv2": -0.8597809999999999, "en1": -95.57041677, "en2": -96.86487083, "defecttype": "adsorbate", "extension_factor": 0.9452000996493446, "supercell": 331, "dopant_chemical_potential": -8.99443121, "eform": -0.3047472600000009, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": false}


unique_id: 166d2876da96d69fbad2d6bd02475884
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Nd_ads2", "host": "Mo2CO2", "dopant": "Nd", "site": "ads2", "depth": 1.5677979306607044, "conv1": -0.0744936, "conv2": -0.0102987, "en1": -738.93502831, "en2": -740.20972986, "defecttype": "adsorbate", "extension_factor": 0.9421771591861626, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: c4f0984535e0b770f799f76b84cd025f
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Nd_ads0", "host": "Ti2CO2", "dopant": "Nd", "site": "ads0", "depth": 1.8559002220284229, "conv1": -0.00492916, "conv2": 0.000553204, "en1": -723.60645309, "en2": -723.63139043, "defecttype": "adsorbate", "extension_factor": 0.9289966069239096, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: b8cf4f13ed8e8256f54f358970d4a4cf
username: fafb
key_value_pairs:
  {"name": "C2H2_Nd_ads2", "host": "C2H2", "dopant": "Nd", "site": "ads2", "depth": 2.57972094741464, "conv1": -0.0002375259999999, "conv2": -0.000198446, "en1": -409.40844669, "en2": -409.4473961, "defecttype": "adsorbate", "extension_factor": 1.076811454193771, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 337151af857d357599a476df27defa10
username: fafb
key_value_pairs:
  {"name": "As2_Tm_ads0", "host": "As2", "dopant": "Tm", "site": "ads0", "depth": 4.706709725171374, "conv1": 0.0218421, "conv2": -0.00314969, "en1": -81.3743417, "en2": -81.34744501, "defecttype": "adsorbate", "extension_factor": 0.9202739324328416, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 5a4a5e3956938a5edace0b3e2095729f
username: fafb
key_value_pairs:
  {"name": "BiITe_Sr_ads0", "host": "BiITe", "dopant": "Sr", "site": "ads0", "depth": 2.5953678403851006, "conv1": -0.409885, "conv2": 0.3079179999999999, "en1": -92.23703507, "en2": -91.39932579, "defecttype": "adsorbate", "extension_factor": 0.9834806140551484, "supercell": 331, "dopant_chemical_potential": -1.6408387475, "eform": -2.192794682500006, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 184f6eaa5a2ed7c8fe75c14a2042c352
username: fafb
key_value_pairs:
  {"name": "CMo2O2_W_int1", "host": "Mo2CO2", "dopant": "W", "site": "int1", "depth": 0.3999819323470205, "conv1": -2.78428, "conv2": -30.4801, "en1": -592.31241206, "en2": -575.79271929, "defecttype": "interstitial", "extension_factor": 13.171491755484745, "supercell": 441, "dopant_chemical_potential": -12.932701305, "eform": 166.46241235499994, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": -2, "converged": false}


unique_id: 65301039cc9280135a716ef4d7303b68
username: fafb
key_value_pairs:
  {"name": "CNb2O2_As_ads1", "host": "Nb2CO2", "dopant": "As", "site": "ads1", "depth": 1.7417649642246487, "conv1": -0.00318388, "conv2": -0.000567275, "en1": -769.15017528, "en2": -769.14059026, "defecttype": "adsorbate", "extension_factor": 1.0257372484122258, "supercell": 441, "dopant_chemical_potential": -4.681127165, "eform": 3.2705375750000285, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 878b0ac04588fa2361a983ca4a81e38d
username: fafb
key_value_pairs:
  {"name": "As2_Pb_ads0", "host": "As2", "dopant": "Pb", "site": "ads0", "depth": 4.637449786151357, "conv1": -0.00424775, "conv2": -0.00152961, "en1": -81.6146889, "en2": -81.74767909, "defecttype": "adsorbate", "extension_factor": 0.9745442111476263, "supercell": 331, "dopant_chemical_potential": -3.554778985, "eform": 1.4289032749999977, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 11611545eb8088cd6701fc21e118135e
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Tl_int0", "host": "Bi2I6", "dopant": "Tl", "site": "int0", "depth": 0.012199216897384854, "conv1": -0.414521, "conv2": 0.660916, "en1": -85.85265722, "en2": -86.04902857, "defecttype": "interstitial", "extension_factor": 1.3832354653990662, "supercell": 221, "dopant_chemical_potential": -2.229339995, "eform": -0.4115559149999974, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: b25e8c0e5238212704f588783385ac00
username: fafb
key_value_pairs:
  {"name": "BiITe_Fe_ads2", "host": "BiITe", "dopant": "Fe", "site": "ads2", "depth": 1.3176498914359032, "conv1": -0.5308970000000001, "conv2": 0.4947189999999999, "en1": -96.05439275, "en2": -96.7604221, "defecttype": "adsorbate", "extension_factor": 0.976341033308164, "supercell": 331, "dopant_chemical_potential": -8.24112909, "eform": -0.9536006500000004, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -3, "converged": false}


unique_id: fc3e5b42469631c03e226e238b45e6ce
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Nb_int0", "host": "Bi2I6", "dopant": "Nb", "site": "int0", "depth": 0.009884171316398498, "conv1": -1.48631, "conv2": -3.23651, "en1": -101.70705073, "en2": -101.742958, "defecttype": "interstitial", "extension_factor": 1.269166663380621, "supercell": 221, "dopant_chemical_potential": -10.22726841, "eform": -8.107556929999994, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -4, "converged": false}


unique_id: d71a5dfbd66d6b7cfa52113c4d743fea
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Br_int2", "host": "Bi2I6", "dopant": "Br", "site": "int2", "depth": -0.2759503519495047, "conv1": 0.435102, "conv2": -0.0300022999999999, "en1": -84.28567893, "en2": -84.59939720000001, "defecttype": "interstitial", "extension_factor": 1.105194482160294, "supercell": 221, "dopant_chemical_potential": -1.64240752625, "eform": 0.4511429862500082, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 9be7950e898aecd2ba3d8fe84e58d804
username: fafb
key_value_pairs:
  {"name": "BiITe_C_int0", "host": "BiITe", "dopant": "C", "site": "int0", "depth": -0.29332771654806405, "conv1": 0.7235520000000001, "conv2": 0.0722876, "en1": -91.20206814, "en2": -91.33674659, "defecttype": "interstitial", "extension_factor": 1.3433601030122977, "supercell": 331, "dopant_chemical_potential": -9.2282470075, "eform": 5.457192777499996, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 7054a6ec0c2ab414399613f9659936a3
username: fafb
key_value_pairs:
  {"name": "C2H2_Ca_ads1", "host": "C2H2", "dopant": "Ca", "site": "ads1", "depth": 3.078926605738716, "conv1": -0.000899807, "conv2": 0.00132784, "en1": -409.22824995, "en2": -409.23456871, "defecttype": "adsorbate", "extension_factor": 1.337288371210528, "supercell": 441, "dopant_chemical_potential": -1.9296010675, "eform": 1.816216057499998, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 689ccd2a0cb5c4b475834ff2a74dc259
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Pd_int3", "host": "Bi2I6", "dopant": "Pd", "site": "int3", "depth": 0.4726419615680705, "conv1": 0.707008, "conv2": -0.489459, "en1": -89.2552812, "en2": -90.3391628, "defecttype": "interstitial", "extension_factor": 1.0516041857505267, "supercell": 221, "dopant_chemical_potential": -5.223210975, "eform": -1.7078191649999903, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 3, "converged": false}


unique_id: ef798b7917a1cb2d043cf3f9e8279dad
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ca_ads1", "host": "Mo2CO2", "dopant": "Ca", "site": "ads1", "depth": 1.6734187672362781, "conv1": 0.0162655, "conv2": 0.00980897, "en1": -734.1080481, "en2": -734.18928029, "defecttype": "adsorbate", "extension_factor": 0.9520826726896614, "supercell": 441, "dopant_chemical_potential": -1.9296010675, "eform": -2.9372488825000733, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: d8893b0f4f0b23d3b2facc6289fbef64
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ca_int1", "host": "Nb4C3", "dopant": "Ca", "site": "int1", "depth": -0.17837669711300244, "conv1": 0.12222, "conv2": 0.0139352, "en1": -1100.67905191, "en2": -1100.22572643, "defecttype": "interstitial", "extension_factor": 1.748598490151372, "supercell": 441, "dopant_chemical_potential": -1.9296010675, "eform": 26.90184201750001, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": -1, "converged": false}


unique_id: 3971333ca6a33d13d35285a90c925ac0
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Tc_ads0", "host": "Nb2CO2", "dopant": "Tc", "site": "ads0", "depth": 1.8542700884392367, "conv1": -0.00307474, "conv2": -0.00019112, "en1": -772.56367225, "en2": -772.57706217, "defecttype": "adsorbate", "extension_factor": 1.0007761507807909, "supercell": 441, "dopant_chemical_potential": -10.341723195, "eform": 5.494661695000005, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 5faaf9e489e2a9d1614b94e8d1d27868
username: fafb
key_value_pairs:
  {"name": "BiITe_Si_int1", "host": "BiITe", "dopant": "Si", "site": "int1", "depth": 0.0041350951216908224, "conv1": -0.0458986, "conv2": -0.0608625, "en1": -4.14756057, "en2": -4.76393629, "defecttype": "interstitial", "extension_factor": 1.2173632529932488, "supercell": 331, "dopant_chemical_potential": -5.420370725, "eform": 88.222126795, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -3, "converged": true}


unique_id: e4a4b77a59a43a138836fb55d0682452
username: fafb
key_value_pairs:
  {"name": "BiITe_La_ads2", "host": "BiITe", "dopant": "La", "site": "ads2", "depth": 2.0710314788197715, "conv1": -0.602999, "conv2": -1.77577, "en1": -100.27795583, "en2": -99.17032652, "defecttype": "adsorbate", "extension_factor": 0.9740616191523364, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: d94b1d9f1b34611485e31eab4fb48772
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Au_ads0", "host": "Nb2CO2", "dopant": "Au", "site": "ads0", "depth": 1.9148720103510473, "conv1": -0.0046416, "conv2": -5.3513e-05, "en1": -768.09984946, "en2": -768.1093555, "defecttype": "adsorbate", "extension_factor": 1.0291112183088975, "supercell": 441, "dopant_chemical_potential": -3.2074311425, "eform": 2.828076312499989, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: a7fc4e52209914e7d04c327bdfa25fb8
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Er_int3", "host": "Bi2I6", "dopant": "Er", "site": "int3", "depth": 0.46323267085761044, "conv1": -0.0294471999999999, "conv2": -0.00933069, "en1": -87.96786467, "en2": -88.08218951, "defecttype": "interstitial", "extension_factor": 1.18474789545592, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": true}


unique_id: d378011b705af67d25987d86043e06aa
username: fafb
key_value_pairs:
  {"name": "As2_Ca_ads0", "host": "As2", "dopant": "Ca", "site": "ads0", "depth": 4.499449285505416, "conv1": -0.00933181, "conv2": -0.0196305999999999, "en1": -80.36657293, "en2": -80.35674782, "defecttype": "adsorbate", "extension_factor": 0.9301943361378264, "supercell": 331, "dopant_chemical_potential": -1.9296010675, "eform": 1.1946566275000077, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 11ca621e31d5b9d2cf416a5a67942c6a
username: fafb
key_value_pairs:
  {"name": "CNb2O2_B_ads0", "host": "Nb2CO2", "dopant": "B", "site": "ads0", "depth": 1.5324887438835961, "conv1": -0.00348571, "conv2": -4.61162e-05, "en1": -771.82200257, "en2": -771.82522419, "defecttype": "adsorbate", "extension_factor": 1.0169281165619908, "supercell": 441, "dopant_chemical_potential": -6.7059564875, "eform": 2.610732967500009, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 7437b080025334a83a1676be47a70b93
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Sc_ads1", "host": "Nb2CO2", "dopant": "Sc", "site": "ads1", "depth": 2.311245767837401, "conv1": 0.245065, "conv2": 0.00263428, "en1": -772.00591459, "en2": -770.78189235, "defecttype": "adsorbate", "extension_factor": 1.0049925509826845, "supercell": 441, "dopant_chemical_potential": -6.249091255, "eform": 3.19719957499996, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: ef3d18b964213a90861d82b055703722
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Re_ads2", "host": "Bi2I6", "dopant": "Re", "site": "ads2", "depth": 1.497260490164233, "conv1": -0.00263254, "conv2": -0.00137771, "en1": -88.51409296, "en2": -88.56295179, "defecttype": "adsorbate", "extension_factor": 0.99502954719195, "supercell": 221, "dopant_chemical_potential": -12.42760037, "eform": 7.272781240000008, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 5, "converged": true}


unique_id: 558abf827887f16caec292f9dff8e102
username: fafb
key_value_pairs:
  {"name": "As2_P_ads0", "host": "As2", "dopant": "P", "site": "ads0", "depth": 3.2925797215270687, "conv1": -0.0265238, "conv2": 0.0231313, "en1": -83.03446014, "en2": -83.12547156, "defecttype": "adsorbate", "extension_factor": 0.8984783287397766, "supercell": 331, "dopant_chemical_potential": -5.37555892, "eform": 1.8718907400000084, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 5037604b16380eab6c5c591a7a36e311
username: fafb
key_value_pairs:
  {"name": "BiITe_Al_ads5", "host": "BiITe", "dopant": "Al", "site": "ads5", "depth": -1.0705572043053513, "conv1": 0.0241303, "conv2": -0.274705, "en1": -94.18793011, "en2": -94.00958476, "defecttype": "adsorbate", "extension_factor": 0.9989800699557392, "supercell": 331, "dopant_chemical_potential": -3.7374191225, "eform": -2.706473277499996, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": true}


unique_id: e1189b29856bac56ccba9cc86759d8d3
username: fafb
key_value_pairs:
  {"name": "BiITe_Na_int1", "host": "BiITe", "dopant": "Na", "site": "int1", "depth": -0.3462160736062615, "conv1": 0.1892609999999999, "conv2": -1.33619, "en1": -89.79284855, "en2": -88.58690657, "defecttype": "interstitial", "extension_factor": 1.22586738448151, "supercell": 331, "dopant_chemical_potential": -1.3120441066666666, "eform": 0.29082989666667, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 2, "converged": false}


unique_id: d94e0c802e0f4a6cbe0333eaffa921a9
username: fafb
key_value_pairs:
  {"name": "Bi2I6_N_int3", "host": "Bi2I6", "dopant": "N", "site": "int3", "depth": 0.534583820652658, "conv1": 0.679603, "conv2": -0.783625, "en1": -89.36585742, "en2": -90.04868027, "defecttype": "interstitial", "extension_factor": 1.0241729219026352, "supercell": 221, "dopant_chemical_potential": -8.34141351, "eform": 1.7008659000000022, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 2337291243516299265c774ca2c483a5
username: fafb
key_value_pairs:
  {"name": "BiITe_Xe_ads0", "host": "BiITe", "dopant": "Xe", "site": "ads0", "depth": 2.8988476099850993, "conv1": -0.0009507539999999, "conv2": -0.000175564, "en1": -86.81554004, "en2": -86.87887695, "defecttype": "adsorbate", "extension_factor": 1.1249032414673448, "supercell": 331, "dopant_chemical_potential": -0.04017684, "eform": 0.7269922499999941, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": true}


unique_id: 8960ddfa49e5355cc082044c7c355904
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Se_int4", "host": "Bi2I6", "dopant": "Se", "site": "int4", "depth": 0.0028545733034309843, "conv1": -0.495645, "conv2": -0.370151, "en1": -87.31025142, "en2": -89.22625275, "defecttype": "interstitial", "extension_factor": 1.0235608440671535, "supercell": 221, "dopant_chemical_potential": -3.5038482133333333, "eform": -2.3142718766666603, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 11b555c7e66fe4223ed17274365b95b9
username: fafb
key_value_pairs:
  {"name": "BiITe_B_int1", "host": "BiITe", "dopant": "B", "site": "int1", "depth": 0.0012765319678197978, "conv1": 0.691004, "conv2": 0.58026, "en1": -93.68446744, "en2": -92.79565915, "defecttype": "interstitial", "extension_factor": 1.0505508157191696, "supercell": 331, "dopant_chemical_potential": -6.7059564875, "eform": 1.475989697499994, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 83823a9479623176c65bb8909b0d2997
username: fafb
key_value_pairs:
  {"name": "As2_Nb_ads1", "host": "As2", "dopant": "Nb", "site": "ads1", "depth": 3.3707088175430657, "conv1": -0.0261402, "conv2": 0.164598, "en1": -85.50381302, "en2": -85.3730239, "defecttype": "adsorbate", "extension_factor": 0.907045325598287, "supercell": 331, "dopant_chemical_potential": -10.22726841, "eform": 4.476047889999997, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: be30d3c2a976b71c2d84e400e1cf0f84
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Tb_ads1", "host": "Nb2CO2", "dopant": "Tb", "site": "ads1", "depth": 2.7832099842817675, "conv1": -0.00602669, "conv2": -0.000653092, "en1": -769.08330309, "en2": -769.125449, "defecttype": "adsorbate", "extension_factor": 1.1597502895059375, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 4114d0ba6730279d0b67605554a8e9c0
username: fafb
key_value_pairs:
  {"name": "BiITe_Mo_int1", "host": "BiITe", "dopant": "Mo", "site": "int1", "depth": -0.11417497162857479, "conv1": -1.71107, "conv2": -1.28425, "en1": -97.97762058, "en2": -99.98921740000002, "defecttype": "interstitial", "extension_factor": 1.1528266735102637, "supercell": 331, "dopant_chemical_potential": -10.90733766, "eform": -1.5161873800000016, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: e5bfaaf848339aded5d284e0a8d6a93f
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Zr_int0", "host": "Nb2CO2", "dopant": "Zr", "site": "int0", "depth": 0.06664935659640646, "conv1": 0.0464746999999999, "conv2": -0.0203687, "en1": -759.54913297, "en2": -759.55029645, "defecttype": "interstitial", "extension_factor": 1.852381758287325, "supercell": 441, "dopant_chemical_potential": -8.521698665, "eform": 16.701402884999965, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 8, "converged": true}


unique_id: caca98f0bf06106a32c23ec5741c281f
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Re_ads2", "host": "Nb4C3", "dopant": "Re", "site": "ads2", "depth": 2.4409695176829698, "conv1": -0.00198043, "conv2": -2.1472900000000004, "en1": -1129.81272536, "en2": -1129.82186562, "defecttype": "adsorbate", "extension_factor": 1.2833584798722582, "supercell": 441, "dopant_chemical_potential": -12.42760037, "eform": 7.803702129999984, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: d3655783d40042f59b6f3a0000329453
username: fafb
key_value_pairs:
  {"name": "C2H2_Re_int2", "host": "C2H2", "dopant": "Re", "site": "int2", "depth": 2.7908030114376596, "conv1": 0.226962, "conv2": 0.380858, "en1": -385.43622197, "en2": -385.44680032, "defecttype": "adsorbate", "extension_factor": 3.1007919204956784, "supercell": 441, "dopant_chemical_potential": -12.42760037, "eform": 36.10198375, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 7, "converged": false}


unique_id: a02dd679fd058052799bd06ea49de803
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Pm_ads1", "host": "Nb2CO2", "dopant": "Pm", "site": "ads1", "depth": 2.3230814088597236, "conv1": -0.00499567, "conv2": 0.0696843, "en1": -768.63328104, "en2": -768.66764519, "defecttype": "adsorbate", "extension_factor": 1.4346409309555874, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": -4, "converged": true}


unique_id: 1a30aea01f3c7c3276021de614005ec6
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Er_ads1", "host": "Ti2CO2", "dopant": "Er", "site": "ads1", "depth": 2.7833669972706563, "conv1": 0.0380039, "conv2": 0.0193964, "en1": -720.7588436000001, "en2": -720.74264541, "defecttype": "adsorbate", "extension_factor": 1.1774673414361507, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: e23334e9e183e163ffc4ead3a98ac889
username: fafb
key_value_pairs:
  {"name": "As2_Pd_ads2", "host": "As2", "dopant": "Pd", "site": "ads2", "depth": 3.285938586595703, "conv1": -0.00134628, "conv2": -2.80784e-05, "en1": -83.34339688, "en2": -83.35266894, "defecttype": "adsorbate", "extension_factor": 1.0269572830454252, "supercell": 331, "dopant_chemical_potential": -5.223210975, "eform": 1.4923454150000015, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: f2a0f14c9904edc8a47501a8da2c81a2
username: fafb
key_value_pairs:
  {"name": "As2_Er_ads2", "host": "As2", "dopant": "Er", "site": "ads2", "depth": 3.326588776688387, "conv1": -0.1897319999999999, "conv2": -0.0158224, "en1": -83.26533136, "en2": -83.74062192, "defecttype": "adsorbate", "extension_factor": 0.8756191291883997, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: af0cc5c789f5182b88d874f48639b17e
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Pd_ads1", "host": "Ti2CO2", "dopant": "Pd", "site": "ads1", "depth": 1.7549745119028863, "conv1": -0.000979474, "conv2": 0.00413936, "en1": -722.05082404, "en2": -722.06283367, "defecttype": "adsorbate", "extension_factor": 0.9371590668171188, "supercell": 441, "dopant_chemical_potential": -5.223210975, "eform": -170.894314165, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 31b3b77b165a69b1ad3f71d1946cba5a
username: fafb
key_value_pairs:
  {"name": "BiITe_Ho_ads3", "host": "BiITe", "dopant": "Ho", "site": "ads3", "depth": -2.371540220922599, "conv1": 0.664403, "conv2": -0.519089, "en1": -90.08913313, "en2": -90.96005672, "defecttype": "adsorbate", "extension_factor": 0.9665792087704976, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 9ab613a0bc1222f5a7a7f458f441bcb1
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_V_ads1", "host": "Ti2CO2", "dopant": "V", "site": "ads1", "depth": 1.4167627742539295, "conv1": -0.010687, "conv2": -0.0651115999999999, "en1": -726.42850935, "en2": -726.69886623, "defecttype": "adsorbate", "extension_factor": 0.9136982920387338, "supercell": 441, "dopant_chemical_potential": -8.99443121, "eform": -171.75912649, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: b9f6158fdf2b6ee0f98851b0914370fc
username: fafb
key_value_pairs:
  {"name": "BiITe_Mn_int3", "host": "BiITe", "dopant": "Mn", "site": "int3", "depth": 0.4920978609935457, "conv1": 0.56898, "conv2": 1.97021, "en1": -98.26634736, "en2": -97.77029091, "defecttype": "interstitial", "extension_factor": 1.057003351702961, "supercell": 331, "dopant_chemical_potential": -8.9133661725, "eform": -1.2912323775, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 3, "converged": false}


unique_id: 7d1abef773de8bb7fba92ba9304bb086
username: fafb
key_value_pairs:
  {"name": "Bi2I6_O_int2", "host": "Bi2I6", "dopant": "O", "site": "int2", "depth": -0.22498162855652776, "conv1": -0.696546, "conv2": -0.227604, "en1": -88.35519363, "en2": -89.00788528, "defecttype": "interstitial", "extension_factor": 1.0192112153578838, "supercell": 221, "dopant_chemical_potential": -4.953416425, "eform": -0.6463361949999893, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: e1ae8f0b54790522e54c6b3247f7a8fb
username: fafb
key_value_pairs:
  {"name": "C2H2_Br_ads2", "host": "C2H2", "dopant": "Br", "site": "ads2", "depth": 2.4589206970732467, "conv1": -0.00518925, "conv2": -0.00116009, "en1": -409.93821943, "en2": -410.01599923, "defecttype": "adsorbate", "extension_factor": 1.5370443775223357, "supercell": 441, "dopant_chemical_potential": -1.64240752625, "eform": 0.7475919962500401, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: aff70081e83403eeaba0813471e1ad23
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Br_ads0", "host": "Ti2CO2", "dopant": "Br", "site": "ads0", "depth": 1.924981069587457, "conv1": -0.00079024, "conv2": 0.000105196, "en1": -719.62703446, "en2": -719.72336115, "defecttype": "adsorbate", "extension_factor": 1.099586272441016, "supercell": 441, "dopant_chemical_potential": -1.64240752625, "eform": -172.13564509374993, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 5d871aab79ec1a4d00d707a591ef8a0e
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Br_ads2", "host": "Mo2CO2", "dopant": "Br", "site": "ads2", "depth": 1.729961863758971, "conv1": 0.0443243, "conv2": -0.00759832, "en1": -729.60096236, "en2": -729.64609482, "defecttype": "adsorbate", "extension_factor": 1.1494341966266088, "supercell": 441, "dopant_chemical_potential": -1.64240752625, "eform": 1.3187430462499523, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 7b8baffc5f38ee1a1c2cee23db998d6e
username: fafb
key_value_pairs:
  {"name": "BiITe_Ti_int3", "host": "BiITe", "dopant": "Ti", "site": "int3", "depth": 0.49918172166261365, "conv1": 0.318422, "conv2": -0.6338199999999999, "en1": -38.25409087, "en2": -38.93596439, "defecttype": "interstitial", "extension_factor": 1.041444353611042, "supercell": 331, "dopant_chemical_potential": -7.834724325, "eform": 56.464452295, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -4, "converged": false}


unique_id: 6c963f7dbd50764ead648de3f7d0b73c
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Nb_ads0", "host": "Mo2CO2", "dopant": "Nb", "site": "ads0", "depth": 1.7445707214518755, "conv1": -0.0018800999999999, "conv2": 0.0631524, "en1": -735.86034377, "en2": -735.91625193, "defecttype": "adsorbate", "extension_factor": 0.9825181448080088, "supercell": 441, "dopant_chemical_potential": -10.22726841, "eform": 3.6334468199999392, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 364c22c77d66cbc17ffd05b8e7eb0b27
username: fafb
key_value_pairs:
  {"name": "C2H2_Nb_ads0", "host": "C2H2", "dopant": "Nb", "site": "ads0", "depth": 2.5351505942664825, "conv1": -0.0032991, "conv2": -0.000488594, "en1": -412.51612691, "en2": -412.53266754, "defecttype": "adsorbate", "extension_factor": 1.0139772572135188, "supercell": 441, "dopant_chemical_potential": -10.22726841, "eform": 6.815784570000041, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: fb8bc289da935afa80f23ea834932d9b
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Nb_ads2", "host": "Ti2CO2", "dopant": "Nb", "site": "ads2", "depth": 1.301834285942418, "conv1": -0.0046755, "conv2": -0.00110165, "en1": -728.68363977, "en2": -728.71082349, "defecttype": "adsorbate", "extension_factor": 0.8741969300044778, "supercell": 441, "dopant_chemical_potential": -10.22726841, "eform": -172.53824655000005, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: a345d88a1404f6958119f949599710c2
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Zn_ads2", "host": "Nb2CO2", "dopant": "Zn", "site": "ads2", "depth": 1.660068988448057, "conv1": -0.0038253999999999, "conv2": -0.0114352, "en1": -767.44191495, "en2": -767.49914273, "defecttype": "adsorbate", "extension_factor": 1.0968509650089666, "supercell": 441, "dopant_chemical_potential": -1.09682738, "eform": 1.3276853199999643, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: dcc11184f47536f5f57ded793fff63e9
username: fafb
key_value_pairs:
  {"name": "CNb2O2_C_ads1", "host": "Nb2CO2", "dopant": "C", "site": "ads1", "depth": 0.416739868741098, "conv1": -0.00174806, "conv2": -0.00149823, "en1": -770.44255588, "en2": -770.44581493, "defecttype": "interstitial", "extension_factor": 0.9742207633013192, "supercell": 441, "dopant_chemical_potential": -9.2282470075, "eform": 6.5124327474999975, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 1c2a3fa7d9b156fa01df40d928933ee8
username: fafb
key_value_pairs:
  {"name": "C2H2_Tl_ads0", "host": "C2H2", "dopant": "Tl", "site": "ads0", "depth": 2.775490476725536, "conv1": -0.0160102, "conv2": -7.75601e-05, "en1": -409.37373767, "en2": -409.40608453, "defecttype": "adsorbate", "extension_factor": 1.1366157283324798, "supercell": 441, "dopant_chemical_potential": -2.229339995, "eform": 1.9444391650000303, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 5e1f3f825b9e6ca1366fb6916c5c8255
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Tl_ads2", "host": "Ti2CO2", "dopant": "Tl", "site": "ads2", "depth": 1.876921590298632, "conv1": -0.00241569, "conv2": 0.000380308, "en1": -721.85236156, "en2": -721.87056291, "defecttype": "adsorbate", "extension_factor": 1.0896269900322049, "supercell": 441, "dopant_chemical_potential": -2.229339995, "eform": -173.69591438499995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 3346f17dade10fea441c486ae2bf2690
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Tl_ads0", "host": "Mo2CO2", "dopant": "Tl", "site": "ads0", "depth": 2.0139409074831365, "conv1": 0.000327298, "conv2": 0.00455486, "en1": -732.26384875, "en2": -732.24925522, "defecttype": "adsorbate", "extension_factor": 1.0390430320292874, "supercell": 441, "dopant_chemical_potential": -2.229339995, "eform": -0.6974848850000264, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: ef42d099e22bccb11e534480fc4646f5
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Tl_int0", "host": "Nb4C3", "dopant": "Tl", "site": "int0", "depth": -0.006313755078902904, "conv1": 0.713, "conv2": -0.0203297, "en1": -825.5423351, "en2": -1105.305426, "defecttype": "interstitial", "extension_factor": 1.3922154709511012, "supercell": 441, "dopant_chemical_potential": -2.229339995, "eform": 22.121881375000008, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": -1, "converged": false}


unique_id: c8a2f7ea45e757f804398351e3882a03
username: fafb
key_value_pairs:
  {"name": "BiITe_Y_ads0", "host": "BiITe", "dopant": "Y", "site": "ads0", "depth": 2.4304179956694947, "conv1": -2.19604, "conv2": -1.37502, "en1": -96.31542666, "en2": -96.45664673, "defecttype": "adsorbate", "extension_factor": 0.969695132064533, "supercell": 331, "dopant_chemical_potential": -6.42870606, "eform": -2.4622483100000028, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: f5ddb0eb014697dd298e92f756637064
username: fafb
key_value_pairs:
  {"name": "BiITe_Li_ads5", "host": "BiITe", "dopant": "Li", "site": "ads5", "depth": -1.350574019011385, "conv1": -0.4834, "conv2": -0.533512, "en1": -92.22961529, "en2": -91.97755336, "defecttype": "adsorbate", "extension_factor": 1.0133769003164843, "supercell": 331, "dopant_chemical_potential": -1.90645214, "eform": -2.505408860000002, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 95f6780ba81269e198709b24caace4af
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Sm_ads1", "host": "Ti2CO2", "dopant": "Sm", "site": "ads1", "depth": 2.5170299032647625, "conv1": 0.00628933, "conv2": -0.00409242, "en1": -720.49225401, "en2": -720.58189202, "defecttype": "adsorbate", "extension_factor": 1.1995038864376644, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": -2, "converged": true}


unique_id: 1bac3e04782eba8804db4ea35fc929f5
username: fafb
key_value_pairs:
  {"name": "As2_Ag_int1", "host": "As2", "dopant": "Ag", "site": "int1", "depth": -0.005814751960165852, "conv1": 0.000104097, "conv2": -0.0098212, "en1": -78.73912242, "en2": -78.83965464, "defecttype": "interstitial", "extension_factor": 1.195994798663675, "supercell": 331, "dopant_chemical_potential": -2.7174974175, "eform": 3.499646157499997, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 2c7b6457ce32987c3e0499483bda63fc
username: fafb
key_value_pairs:
  {"name": "Bi2I6_H_int1", "host": "Bi2I6", "dopant": "H", "site": "int1", "depth": 0.0018026330119422307, "conv1": -0.250727, "conv2": 0.0626275, "en1": -86.8888446, "en2": -87.13335389, "defecttype": "interstitial", "extension_factor": 1.0219459409524128, "supercell": 221, "dopant_chemical_potential": -3.3953663975, "eform": -0.3298548324999881, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 3fff68ed75bf1fbde3dc41effe545fce
username: fafb
key_value_pairs:
  {"name": "As2_V_ads2", "host": "As2", "dopant": "V", "site": "ads2", "depth": 2.7631675255392856, "conv1": -0.0023284, "conv2": 0.00017669, "en1": -86.38468498, "en2": -86.38592353, "defecttype": "adsorbate", "extension_factor": 0.935064215424842, "supercell": 331, "dopant_chemical_potential": -8.99443121, "eform": 2.230311060000004, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 4c6ff3089ecb5c72c61bf2e9ce50f380
username: fafb
key_value_pairs:
  {"name": "BiITe_Pr_ads5", "host": "BiITe", "dopant": "Pr", "site": "ads5", "depth": -1.7807061305311611, "conv1": -0.2767989999999999, "conv2": 0.867533, "en1": -97.27831316, "en2": -96.33790568, "defecttype": "adsorbate", "extension_factor": 0.967640702863049, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 8ae5c72ca1aa92c29dc1ffc6bede5f26
username: fafb
key_value_pairs:
  {"name": "As2_Eu_ads1", "host": "As2", "dopant": "Eu", "site": "ads1", "depth": 2.9896613467322455, "conv1": -0.00180654, "conv2": -0.0213330999999999, "en1": -82.24754292, "en2": -82.24637213, "defecttype": "adsorbate", "extension_factor": 0.8431928981168803, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: e93561d6d47dc81cf90cddb35f641aee
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ga_ads1", "host": "Nb2CO2", "dopant": "Ga", "site": "ads1", "depth": 1.739529323524858, "conv1": -0.0018852999999999, "conv2": -0.000445026, "en1": -770.41488756, "en2": -770.41695475, "defecttype": "adsorbate", "extension_factor": 1.0274674331911082, "supercell": 441, "dopant_chemical_potential": -2.92144759375, "eform": 0.2344935137500359, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 353198f42e2d0debae1bbb936e49d36b
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Nd_int2", "host": "Bi2I6", "dopant": "Nd", "site": "int2", "depth": -0.12989849756728675, "conv1": -0.765084, "conv2": 0.524275, "en1": -95.73809187, "en2": -95.91643174, "defecttype": "interstitial", "extension_factor": 1.1075268324398433, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: ffc26a44c327a5dbd99f147b7ff46241
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Tm_int1", "host": "Bi2I6", "dopant": "Tm", "site": "int1", "depth": -0.007206813171774013, "conv1": -1.21251, "conv2": -0.0303188, "en1": -96.46682631, "en2": -95.22073365, "defecttype": "interstitial", "extension_factor": 1.2186522355580296, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: 809a8f5a411e5887c5342b185760dd4d
username: fafb
key_value_pairs:
  {"name": "BiITe_Sn_int1", "host": "BiITe", "dopant": "Sn", "site": "int1", "depth": -0.04175847278022545, "conv1": 0.0629692999999999, "conv2": 1.59799, "en1": -90.01434929, "en2": -89.45558377, "defecttype": "interstitial", "extension_factor": 1.3896691620396844, "supercell": 331, "dopant_chemical_potential": -3.846099155, "eform": 1.956207744999996, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 943120d5d661c0ec842051f20d002e98
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Eu_int0", "host": "Nb4C3", "dopant": "Eu", "site": "int0", "depth": 0.004582078365335215, "conv1": -0.00442749, "conv2": -5.38129e-05, "en1": -1111.33678969, "en2": -1111.36800188, "defecttype": "interstitial", "extension_factor": 1.5345391168020257, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 505c2698ac0a847be89f60ac427bc19b
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ag_int0", "host": "Mo2CO2", "dopant": "Ag", "site": "int0", "depth": -0.051687476205238274, "conv1": -0.329326, "conv2": -0.0789829, "en1": -704.5106271000001, "en2": -706.64262781, "defecttype": "interstitial", "extension_factor": 2.645314401333508, "supercell": 441, "dopant_chemical_potential": -2.7174974175, "eform": 25.397299947499963, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 12, "converged": false}


unique_id: b68035216f3e5f8744caacda3ceadebc
username: fafb
key_value_pairs:
  {"name": "C2H2_Ag_int0", "host": "C2H2", "dopant": "Ag", "site": "int0", "depth": 0.0020100035295973714, "conv1": 0.444718, "conv2": -0.0708991, "en1": -366.3692566, "en2": -371.52624638, "defecttype": "interstitial", "extension_factor": 3.483753674280799, "supercell": 441, "dopant_chemical_potential": -2.7174974175, "eform": 40.31243473750004, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 11, "converged": false}


unique_id: 4f31d5729ddf0edd605ea31dfc672b5f
username: fafb
key_value_pairs:
  {"name": "As2_Sm_ads2", "host": "As2", "dopant": "Sm", "site": "ads2", "depth": 3.1563281998044035, "conv1": -0.0220166, "conv2": 0.0347409, "en1": -83.59568439, "en2": -83.53446853, "defecttype": "adsorbate", "extension_factor": 0.8504008210912603, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 8f5384b0cda060f3d1cdeadfb6d59d4b
username: fafb
key_value_pairs:
  {"name": "C2H2_Rb_int1", "host": "C2H2", "dopant": "Rb", "site": "int1", "depth": -1.559556637303923, "conv1": -0.0620300999999999, "conv2": 0.440102, "en1": -361.63034176, "en2": -391.95631046, "defecttype": "adsorbate", "extension_factor": 2.4217756520647167, "supercell": 441, "dopant_chemical_potential": -0.933634225, "eform": 18.09850746500002, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: adf01e4dbf14db53ff58cb945c37fd72
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Rb_ads1", "host": "Nb4C3", "dopant": "Rb", "site": "ads1", "depth": 1.9363185374587353, "conv1": -0.00243748, "conv2": -8.415370000000001e-05, "en1": -1127.10739396, "en2": -1127.11035433, "defecttype": "adsorbate", "extension_factor": 0.99715922170255, "supercell": 441, "dopant_chemical_potential": -0.933634225, "eform": -0.9787527250001546, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 4ab327fb948a90600ac368e112dd1b36
username: fafb
key_value_pairs:
  {"name": "BiITe_Dy_ads0", "host": "BiITe", "dopant": "Dy", "site": "ads0", "depth": 2.3744953379894347, "conv1": 0.977722, "conv2": -0.249634, "en1": -92.18699024, "en2": -92.29230128, "defecttype": "adsorbate", "extension_factor": 0.9626972551954504, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: e3e7f76d7ae95ffd501c8ee86dc744ac
username: fafb
key_value_pairs:
  {"name": "As2_W_ads0", "host": "As2", "dopant": "W", "site": "ads0", "depth": 4.626668819214526, "conv1": -0.00157512, "conv2": 0.00710356, "en1": -85.27947732, "en2": -85.29790443, "defecttype": "adsorbate", "extension_factor": 0.9106297886730472, "supercell": 331, "dopant_chemical_potential": -12.932701305, "eform": 7.256600255, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: dd5064c9e478ff5f8c20db6c984d771b
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Te_ads2", "host": "Nb2CO2", "dopant": "Te", "site": "ads2", "depth": 2.1868936991559633, "conv1": -0.00461037, "conv2": 0.00155391, "en1": -768.61789409, "en2": -768.58632315, "defecttype": "adsorbate", "extension_factor": 1.251428124517295, "supercell": 441, "dopant_chemical_potential": -3.14365439, "eform": 2.287331909999983, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: dd7c9e05637409b0c7f3136954279ec7
username: fafb
key_value_pairs:
  {"name": "As2_Tl_ads1", "host": "As2", "dopant": "Tl", "site": "ads1", "depth": 4.1151550008885724, "conv1": -0.00368598, "conv2": -0.002259, "en1": -81.37192843, "en2": -81.40334135, "defecttype": "adsorbate", "extension_factor": 1.0891997563094495, "supercell": 331, "dopant_chemical_potential": -2.229339995, "eform": 0.4478020249999979, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: ffbaee50329b28f4a61c15ab760da7ae
username: fafb
key_value_pairs:
  {"name": "Bi2I6_I_int3", "host": "Bi2I6", "dopant": "I", "site": "int3", "depth": 1.008917021383129, "conv1": 0.145144, "conv2": -0.922081, "en1": -85.33882827, "en2": -86.16333178, "defecttype": "adsorbate", "extension_factor": 1.1580832805095138, "supercell": 221, "dopant_chemical_potential": -1.522929255, "eform": -1.232269864999986, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: 8032a07695953e9b6a16dd1c6b835009
username: fafb
key_value_pairs:
  {"name": "C2H2_F_ads2", "host": "C2H2", "dopant": "F", "site": "ads2", "depth": 1.949305370811266, "conv1": -0.0220029, "conv2": -0.000599373, "en1": -411.21378374, "en2": -411.26894413, "defecttype": "adsorbate", "extension_factor": 1.5029841680229807, "supercell": 441, "dopant_chemical_potential": -1.8299670325, "eform": -0.3177933975000053, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 75aeda2e1022d5ad5e6a3851abc2b888
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Hg_int1", "host": "Nb2CO2", "dopant": "Hg", "site": "int1", "depth": 0.13478550516149546, "conv1": -2.68653, "conv2": 0.2596989999999999, "en1": -733.3472515, "en2": -736.47568587, "defecttype": "interstitial", "extension_factor": 1.6935216528645771, "supercell": 441, "dopant_chemical_potential": -0.183595435, "eform": 31.437910234999976, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 4b26cb2e64f7a000313644128c9daa1d
username: fafb
key_value_pairs:
  {"name": "As2_Na_ads1", "host": "As2", "dopant": "Na", "site": "ads1", "depth": 4.131520808040493, "conv1": -0.00444958, "conv2": -0.00181954, "en1": -81.06531072, "en2": -81.16764765, "defecttype": "adsorbate", "extension_factor": 0.99603613847352, "supercell": 331, "dopant_chemical_potential": -1.3120441066666666, "eform": -0.2338001633333369, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": -1, "converged": true}


unique_id: 855b82d22e494d9bd7bf8551033a55c2
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Lu_ads1", "host": "Nb2CO2", "dopant": "Lu", "site": "ads1", "depth": 1.570305181687242, "conv1": 0.00333514, "conv2": -0.00473331, "en1": -769.29419885, "en2": -769.33962614, "defecttype": "adsorbate", "extension_factor": 1.2539875205720894, "supercell": 441, "dopant_chemical_potential": -4.452474715, "eform": 2.842849245000031, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 6bf3c7d65369bd64ce85e01d6759bae8
username: fafb
key_value_pairs:
  {"name": "As2_Si_ads1", "host": "As2", "dopant": "Si", "site": "ads1", "depth": 2.5390591410135146, "conv1": -0.00378083, "conv2": 0.0105172999999999, "en1": -83.77507423, "en2": -83.7828672, "defecttype": "adsorbate", "extension_factor": 0.9881943423787996, "supercell": 331, "dopant_chemical_potential": -5.420370725, "eform": 1.2593069050000043, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 6e42a9a83dc12b18902aa65e0d8c8a7b
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Os_int1", "host": "Bi2I6", "dopant": "Os", "site": "int1", "depth": 0.03778687337915148, "conv1": -0.31311, "conv2": -0.0845312, "en1": -65.45524683, "en2": -65.22086631, "defecttype": "interstitial", "extension_factor": 1.1663745464540325, "supercell": 221, "dopant_chemical_potential": -11.25578988, "eform": 29.443056230000003, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: 7f8d4aabccbe62509f2f943a7b6152e9
username: fafb
key_value_pairs:
  {"name": "C3Nb4_B_ads2", "host": "Nb4C3", "dopant": "B", "site": "ads2", "depth": 1.3550218895932113, "conv1": -0.00285645, "conv2": -6.4658e-05, "en1": -1130.90330469, "en2": -1130.90157893, "defecttype": "adsorbate", "extension_factor": 0.9740166866142592, "supercell": 441, "dopant_chemical_potential": -6.7059564875, "eform": 1.0023449374999949, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: aa8ea8ae8e5b6b4a471b05475c629c9e
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Mn_int2", "host": "Bi2I6", "dopant": "Mn", "site": "int2", "depth": -0.235488440406357, "conv1": -1.04314, "conv2": -0.916267, "en1": -95.80287515, "en2": -95.35012135, "defecttype": "interstitial", "extension_factor": 1.0283756892533484, "supercell": 221, "dopant_chemical_potential": -8.9133661725, "eform": -3.028622517499988, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 4, "converged": false}


unique_id: e77c117f1825b8284be7a1948a44a005
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ho_ads2", "host": "Bi2I6", "dopant": "Ho", "site": "ads2", "depth": 1.7048737021142388, "conv1": 1.40298, "conv2": 0.929599, "en1": -87.92678818, "en2": -88.25491550000001, "defecttype": "adsorbate", "extension_factor": 0.9361026541606744, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: cd56efdb218ace0e413e5d4e7c11c80f
username: fafb
key_value_pairs:
  {"name": "Bi2I6_P_ads0", "host": "Bi2I6", "dopant": "P", "site": "ads0", "depth": 2.2778607176419157, "conv1": -0.0108753, "conv2": -0.174259, "en1": -87.69421885, "en2": -87.27795488, "defecttype": "adsorbate", "extension_factor": 1.0107034474116354, "supercell": 221, "dopant_chemical_potential": -5.37555892, "eform": 1.5057367000000106, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": true}


unique_id: 63d5c33bc61dca891ff2be05189bf2f3
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ti_int2", "host": "Bi2I6", "dopant": "Ti", "site": "int2", "depth": -0.18421837502529195, "conv1": 0.850093, "conv2": 0.0947698, "en1": -37.23656482, "en2": -36.1708943, "defecttype": "interstitial", "extension_factor": 1.0377839120246417, "supercell": 221, "dopant_chemical_potential": -7.834724325, "eform": 55.071962685, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -4, "converged": false}


unique_id: 61bd35d766b302fc80ea3fa09bcf25df
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Cl_int4", "host": "Bi2I6", "dopant": "Cl", "site": "int4", "depth": 0.0017962727742172875, "conv1": 0.499218, "conv2": 1.34822, "en1": -84.98852285, "en2": -84.3520719, "defecttype": "interstitial", "extension_factor": 1.0405477847155342, "supercell": 221, "dopant_chemical_potential": -1.84984151, "eform": 0.9059022700000084, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 2, "converged": false}


unique_id: 4d16b7308704ce55dfd56a8759c6a847
username: fafb
key_value_pairs:
  {"name": "C2H2_Si_ads0", "host": "C2H2", "dopant": "Si", "site": "ads0", "depth": 2.383396175609607, "conv1": -0.00102032, "conv2": -0.0008130689999999, "en1": -410.28349927, "en2": -410.29259504, "defecttype": "adsorbate", "extension_factor": 1.0920324937703458, "supercell": 441, "dopant_chemical_potential": -5.420370725, "eform": 4.2489593850000364, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 63b572c5ae9598f3ec6e75b2d2ecfbea
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_La_int1", "host": "Ti2CO2", "dopant": "La", "site": "int1", "depth": -0.22363129241428564, "conv1": 0.0720503, "conv2": -0.0421908999999999, "en1": -708.83330853, "en2": -709.10137095, "defecttype": "interstitial", "extension_factor": 1.433127587842836, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 9ad368a983e8244c292814229255e537
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Si_ads2", "host": "Ti2CO2", "dopant": "Si", "site": "ads2", "depth": 1.416520894301775, "conv1": -0.00299428, "conv2": -8.528950000000001e-05, "en1": -724.41150292, "en2": -724.43069521, "defecttype": "adsorbate", "extension_factor": 1.0096731385046265, "supercell": 441, "dopant_chemical_potential": -5.420370725, "eform": -173.06501595499992, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: e602ec24d98e372939a1026abb0bd264
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Si_ads0", "host": "Mo2CO2", "dopant": "Si", "site": "ads0", "depth": 1.6532802216326037, "conv1": 0.272003, "conv2": -0.0468411, "en1": -733.91011054, "en2": -733.86143852, "defecttype": "adsorbate", "extension_factor": 1.0236509955439534, "supercell": 441, "dopant_chemical_potential": -5.420370725, "eform": 0.8813625450000035, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: c6b0b658dd7d06b6c53dadd7fc63642f
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Si_int0", "host": "Nb4C3", "dopant": "Si", "site": "int0", "depth": 0.05138325730573306, "conv1": -0.00341981, "conv2": -0.00539491, "en1": -1121.01758438, "en2": -1121.02771321, "defecttype": "interstitial", "extension_factor": 1.043328315686517, "supercell": 441, "dopant_chemical_potential": -5.420370725, "eform": 9.590624894999907, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 4066b34d7897fdb5159053583bee4682
username: fafb
key_value_pairs:
  {"name": "C2H2_Xe_int1", "host": "C2H2", "dopant": "Xe", "site": "int1", "depth": -3.0407934312920744, "conv1": -0.6196520000000001, "conv2": -0.00839619, "en1": -388.90487768, "en2": -392.27315118, "defecttype": "adsorbate", "extension_factor": 4.339633036668583, "supercell": 441, "dopant_chemical_potential": -0.04017684, "eform": 16.888209360000005, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: b41545af7067fb53921d38ab0fb9612d
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Xe_ads1", "host": "Nb4C3", "dopant": "Xe", "site": "ads1", "depth": 1.8520232459932584, "conv1": 0.000977381, "conv2": 0.00145861, "en1": -1125.11200098, "en2": -1125.14723032, "defecttype": "adsorbate", "extension_factor": 1.0442515448709022, "supercell": 441, "dopant_chemical_potential": -0.04017684, "eform": 0.0909138999998466, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: abb78578f721d63a8d63e3bfc7f208d0
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Xe_int1", "host": "Mo2CO2", "dopant": "Xe", "site": "int1", "depth": -0.09161967175156617, "conv1": -2.08738, "conv2": -10.6602, "en1": -679.4482492999999, "en2": -691.2026224, "defecttype": "interstitial", "extension_factor": 10.579779240651654, "supercell": 441, "dopant_chemical_potential": -0.04017684, "eform": 38.15998477999999, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": -2, "converged": false}


unique_id: 1006103f2d53275be0a2fe0030d27492
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Na_ads0", "host": "Mo2CO2", "dopant": "Na", "site": "ads0", "depth": 1.9763857472334854, "conv1": -3.1063400000000003, "conv2": 0.2199179999999999, "en1": -735.92142164, "en2": -735.02135749, "defecttype": "adsorbate", "extension_factor": 0.993353711122404, "supercell": 441, "dopant_chemical_potential": -1.3120441066666666, "eform": -4.3868830433333645, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": -1, "converged": false}


unique_id: 92c8b46208ac133d2f194bfb4aa7f952
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Na_int0", "host": "Nb4C3", "dopant": "Na", "site": "int0", "depth": 0.008072147924873091, "conv1": -4.63541, "conv2": -2.07028, "en1": -1125.79807357, "en2": -1119.29436095, "defecttype": "interstitial", "extension_factor": 1.0480392540421088, "supercell": 441, "dopant_chemical_potential": -1.3120441066666666, "eform": 7.215650536666522, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: c9d1113d1ae6bc5483177f2e59c7eeeb
username: fafb
key_value_pairs:
  {"name": "C2H2_Na_ads0", "host": "C2H2", "dopant": "Na", "site": "ads0", "depth": 2.79764131212545, "conv1": -0.0202403, "conv2": -0.000339898, "en1": -409.3953473, "en2": -409.40669358, "defecttype": "adsorbate", "extension_factor": 1.1010355750105256, "supercell": 441, "dopant_chemical_potential": -1.3120441066666666, "eform": 1.0265342266666602, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 938d6ecb4d9594c3057274450d01aa1b
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Na_ads2", "host": "Ti2CO2", "dopant": "Na", "site": "ads2", "depth": 1.7288586945057716, "conv1": -0.00129016, "conv2": 1.7380000000000002, "en1": -433.98907506, "en2": -550.30002325, "defecttype": "adsorbate", "extension_factor": 0.9817768234489708, "supercell": 441, "dopant_chemical_potential": -1.3120441066666666, "eform": -3.0426706133332804, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": -5, "converged": true}


unique_id: b8e02d1fc03b7a7462c5102e4cfcf382
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Mo_int0", "host": "Bi2I6", "dopant": "Mo", "site": "int0", "depth": -0.019262171013002313, "conv1": -0.3133579999999999, "conv2": -0.778353, "en1": -92.85039109, "en2": -93.79314306, "defecttype": "interstitial", "extension_factor": 1.2238314453243628, "supercell": 221, "dopant_chemical_potential": -10.90733766, "eform": 0.5223272600000008, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 2, "converged": false}


unique_id: b322e372871818a57cd156c5774b86a2
username: fafb
key_value_pairs:
  {"name": "CMo2O2_I_ads2", "host": "Mo2CO2", "dopant": "I", "site": "ads2", "depth": 1.9275372434648141, "conv1": -0.0387401999999999, "conv2": -0.0836965, "en1": -729.81326518, "en2": -729.83698478, "defecttype": "adsorbate", "extension_factor": 1.173008736951089, "supercell": 441, "dopant_chemical_potential": -1.522929255, "eform": 1.0083748150000165, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 88db0252c7eebf40ff3cebe4f576ca8a
username: fafb
key_value_pairs:
  {"name": "As2_Cd_ads2", "host": "As2", "dopant": "Cd", "site": "ads2", "depth": 3.62148525465936, "conv1": -0.00135305, "conv2": -3.70551e-05, "en1": -80.07967974, "en2": -80.08322349, "defecttype": "adsorbate", "extension_factor": 1.079985839973978, "supercell": 331, "dopant_chemical_potential": -0.76510757, "eform": 0.3036874600000082, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 255787a6381ec261c018b4f04da38e9b
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Sn_int0", "host": "Bi2I6", "dopant": "Sn", "site": "int0", "depth": -0.2551009314471006, "conv1": -1.47315, "conv2": -0.529442, "en1": -89.40884786, "en2": -88.75036423, "defecttype": "interstitial", "extension_factor": 1.241472793774888, "supercell": 221, "dopant_chemical_potential": -3.846099155, "eform": -1.4961324149999955, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 794d41af34b6889ef0f602fa0335844f
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ce_int2", "host": "Bi2I6", "dopant": "Ce", "site": "int2", "depth": -0.14906804268595297, "conv1": 0.94113, "conv2": -0.602122, "en1": -97.08522965, "en2": -98.03835641, "defecttype": "interstitial", "extension_factor": 1.1035519909725344, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 7c4041c658061a8bd4af9b7b5af5ab69
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Dy_ads1", "host": "Bi2I6", "dopant": "Dy", "site": "ads1", "depth": 1.6466352739873158, "conv1": 0.781486, "conv2": 0.0652219, "en1": -94.2505398, "en2": -94.04438491, "defecttype": "adsorbate", "extension_factor": 0.946654273858182, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: 8984899fc4a271b047a1306893de4972
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ir_int0", "host": "Nb2CO2", "dopant": "Ir", "site": "int0", "depth": -0.0320884023984428, "conv1": -0.271521, "conv2": -0.101017, "en1": -754.61238844, "en2": -755.32217344, "defecttype": "interstitial", "extension_factor": 1.8007719567163, "supercell": 441, "dopant_chemical_potential": -8.8569808225, "eform": 21.26480805249995, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 7, "converged": false}


unique_id: e94cb388bdfa2dacbfda11c20349f669
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Sr_ads1", "host": "Nb4C3", "dopant": "Sr", "site": "ads1", "depth": 1.7532484530162322, "conv1": -0.00417709, "conv2": -8.62809e-05, "en1": -1127.29765898, "en2": -1127.2550937, "defecttype": "adsorbate", "extension_factor": 0.9635628489428376, "supercell": 441, "dopant_chemical_potential": -1.6408387475, "eform": -0.4162875725001796, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 43887c558ba674094dc2608036f3f9c5
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Sr_int1", "host": "Mo2CO2", "dopant": "Sr", "site": "int1", "depth": 0.03791513005710389, "conv1": -16.4956, "conv2": -0.0772236, "en1": -589.92603006, "en2": -648.38455275, "defecttype": "interstitial", "extension_factor": 12.906933522185676, "supercell": 441, "dopant_chemical_potential": -1.6408387475, "eform": 82.57871633749997, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 54443b89630712202911a8d6410d6f33
username: fafb
key_value_pairs:
  {"name": "C2H2_Sr_int1", "host": "C2H2", "dopant": "Sr", "site": "int1", "depth": -2.443471365905298, "conv1": 0.0805229, "conv2": -0.0164247, "en1": -389.31940578, "en2": -389.12231826, "defecttype": "adsorbate", "extension_factor": 3.062934774618814, "supercell": 441, "dopant_chemical_potential": -1.6408387475, "eform": 21.639704187500037, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 6, "converged": false}


unique_id: 5f91d93f0efb4fbfc6b31e9258198bd9
username: fafb
key_value_pairs:
  {"name": "CMo2O2_H_ads0", "host": "Mo2CO2", "dopant": "H", "site": "ads0", "depth": 1.423030023656725, "conv1": -0.00759188, "conv2": -0.0103665, "en1": -733.32550447, "en2": -733.81216852, "defecttype": "adsorbate", "extension_factor": 1.0240354350133958, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": -1.0943717825000174, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: a71df97dab4915cdd972bd3e008ae613
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_N_int0", "host": "Ti2CO2", "dopant": "N", "site": "int0", "depth": 0.005084666059500496, "conv1": -0.00270831, "conv2": -0.00140145, "en1": -725.02532006, "en2": -725.05373459, "defecttype": "interstitial", "extension_factor": 1.0652751506170297, "supercell": 441, "dopant_chemical_potential": -8.34141351, "eform": -170.76701254999998, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 23b6d83a4e8be9871a6dd0f0a7b59c25
username: fafb
key_value_pairs:
  {"name": "CNb2O2_F_ads0", "host": "Nb2CO2", "dopant": "F", "site": "ads0", "depth": 1.9082005056364286, "conv1": -0.00495431, "conv2": -0.000201994, "en1": -769.38333173, "en2": -769.40924466, "defecttype": "adsorbate", "extension_factor": 1.1489439466764493, "supercell": 441, "dopant_chemical_potential": -1.8299670325, "eform": 0.1507230424999681, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 9d74861525753920579ceedadd70349e
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Cd_ads1", "host": "Ti2CO2", "dopant": "Cd", "site": "ads1", "depth": 1.9941525954791781, "conv1": -0.00331775, "conv2": 0.000328043, "en1": -719.15239112, "en2": -719.13160779, "defecttype": "adsorbate", "extension_factor": 1.092395938114417, "supercell": 441, "dopant_chemical_potential": -0.76510757, "eform": -172.42119168999992, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 1e4b29e15c9f13e42caed43c3eedc9ed
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Fe_int1", "host": "Ti2CO2", "dopant": "Fe", "site": "int1", "depth": 0.14084798981336166, "conv1": -0.0973256, "conv2": -0.182086, "en1": -724.44116765, "en2": -726.2659605, "defecttype": "interstitial", "extension_factor": 1.0648922125407267, "supercell": 441, "dopant_chemical_potential": -8.24112909, "eform": -172.07952287999996, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: cc1edce37d5902a78c0f385066ca22d0
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_S_ads0", "host": "Ti2CO2", "dopant": "S", "site": "ads0", "depth": 1.7106156166404713, "conv1": -0.0040228, "conv2": -3.68204e-05, "en1": -721.05788848, "en2": -721.06858234, "defecttype": "adsorbate", "extension_factor": 0.9951434994301348, "supercell": 441, "dopant_chemical_potential": -3.50545684, "eform": -171.61781697, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: b902f0310fc6c8ed96e466791be7ec23
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Pt_int1", "host": "Nb2CO2", "dopant": "Pt", "site": "int1", "depth": -0.1494128495059682, "conv1": -0.575611, "conv2": -0.0388983, "en1": -752.97900516, "en2": -757.01382904, "defecttype": "interstitial", "extension_factor": 1.9409180125168657, "supercell": 441, "dopant_chemical_potential": -6.1156370275, "eform": 16.831808657499963, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 297c329c7075e5fef1b759db8a8e67dc
username: fafb
key_value_pairs:
  {"name": "BiITe_Tl_int1", "host": "BiITe", "dopant": "Tl", "site": "int1", "depth": -0.32745896424541215, "conv1": -0.118467, "conv2": 0.688239, "en1": -89.05524457, "en2": -90.12285499, "defecttype": "interstitial", "extension_factor": 1.3309250913833963, "supercell": 331, "dopant_chemical_potential": -2.229339995, "eform": -0.3278226349999933, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 4d95bd189f6e1d3ef6b012c12f677106
username: fafb
key_value_pairs:
  {"name": "BiITe_F_int1", "host": "BiITe", "dopant": "F", "site": "int1", "depth": 0.1559678619211337, "conv1": 0.0942181, "conv2": 0.5879300000000001, "en1": -91.34310717, "en2": -91.33166552, "defecttype": "interstitial", "extension_factor": 1.1008018014687144, "supercell": 331, "dopant_chemical_potential": -1.8299670325, "eform": -1.9360061275000016, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: cc1e4edad4f58f60fa20da543be64c72
username: fafb
key_value_pairs:
  {"name": "BiITe_Cu_ads5", "host": "BiITe", "dopant": "Cu", "site": "ads5", "depth": -1.3240394518074499, "conv1": 1.30628, "conv2": -1.49886, "en1": -92.84624986, "en2": -93.56054525, "defecttype": "adsorbate", "extension_factor": 0.980144556250486, "supercell": 331, "dopant_chemical_potential": -3.7298232125, "eform": -2.2650296775000043, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 146336b2795e89dd8545656d9b7461ac
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Cd_int3", "host": "Bi2I6", "dopant": "Cd", "site": "int3", "depth": 0.48347080569123285, "conv1": 0.307058, "conv2": -0.209664, "en1": -87.04253707, "en2": -87.38933096, "defecttype": "interstitial", "extension_factor": 1.0659073220505366, "supercell": 221, "dopant_chemical_potential": -0.76510757, "eform": -3.2160907299999884, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: d366fe5df6c6ff0580e5e42414a1740d
username: fafb
key_value_pairs:
  {"name": "CNb2O2_In_ads1", "host": "Nb2CO2", "dopant": "In", "site": "ads1", "depth": 1.8920147686950999, "conv1": -3.69727, "conv2": 2.0986, "en1": -775.12688915, "en2": -775.18106389, "defecttype": "adsorbate", "extension_factor": 1.047126358402423, "supercell": 441, "dopant_chemical_potential": -2.5362335, "eform": -4.9148297200000375, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: e123f0c6d53e33aacab7d5e7d158e2ad
username: fafb
key_value_pairs:
  {"name": "As2_Sn_ads1", "host": "As2", "dopant": "Sn", "site": "ads1", "depth": 3.146898940734597, "conv1": -0.00758519, "conv2": -0.000496189, "en1": -82.58813590000001, "en2": -82.66562065, "defecttype": "adsorbate", "extension_factor": 0.9770499795670556, "supercell": 331, "dopant_chemical_potential": -3.846099155, "eform": 0.8022818850000091, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: fa4e8258ea3663822b20bbb45e48daa2
username: fafb
key_value_pairs:
  {"name": "Bi2I6_W_ads0", "host": "Bi2I6", "dopant": "W", "site": "ads0", "depth": 2.2439357445458405, "conv1": -0.0902383, "conv2": -1.04572, "en1": -91.48507403, "en2": -91.31217133, "defecttype": "adsorbate", "extension_factor": 0.9672080913019916, "supercell": 221, "dopant_chemical_potential": -12.932701305, "eform": 5.028662635000009, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -3, "converged": false}


unique_id: b4e78bb597d1513fc1f3d7e95613c22c
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Sr_ads1", "host": "Bi2I6", "dopant": "Sr", "site": "ads1", "depth": 1.780191084714801, "conv1": 0.458251, "conv2": -0.277244, "en1": -90.37653465, "en2": -90.53040592, "defecttype": "adsorbate", "extension_factor": 0.9655355168479592, "supercell": 221, "dopant_chemical_potential": -1.6408387475, "eform": -5.4814345125, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 422b1bd54ade0f2c8e46fc0fab7dc95b
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ni_int4", "host": "Bi2I6", "dopant": "Ni", "site": "int4", "depth": -0.001819010163700171, "conv1": -0.437751, "conv2": 0.187347, "en1": -90.10784192, "en2": -90.10972577, "defecttype": "interstitial", "extension_factor": 1.0301157698775878, "supercell": 221, "dopant_chemical_potential": -5.469610195, "eform": -1.2319829149999908, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: c4e6b2387768d590f8619c6666e9e59b
username: fafb
key_value_pairs:
  {"name": "C2H2_Dy_int1", "host": "C2H2", "dopant": "Dy", "site": "int1", "depth": -2.417504427607181, "conv1": -0.241859, "conv2": -0.0646711, "en1": -385.4116173, "en2": -388.96486805, "defecttype": "adsorbate", "extension_factor": 3.05522381979886, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: d024d00a78e6b245c40cf57be618e492
username: fafb
key_value_pairs:
  {"name": "BiITe_Rb_ads0", "host": "BiITe", "dopant": "Rb", "site": "ads0", "depth": 2.826452138670384, "conv1": -0.22548, "conv2": 0.0492591, "en1": -90.99909081, "en2": -91.13484151, "defecttype": "adsorbate", "extension_factor": 1.0007488477519426, "supercell": 331, "dopant_chemical_potential": -0.933634225, "eform": -2.6355149250000007, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: ca9af6f921be13a411bdac141d4d2e6a
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Dy_ads1", "host": "Nb4C3", "dopant": "Dy", "site": "ads1", "depth": 1.6466703237099938, "conv1": -0.00184047, "conv2": -0.00059015, "en1": -1129.35994765, "en2": -1129.36342538, "defecttype": "adsorbate", "extension_factor": 0.9346169929202024, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: c556d34afb3249784ee4a0f54867856e
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Dy_int1", "host": "Mo2CO2", "dopant": "Dy", "site": "int1", "depth": -1.5525453691997317, "conv1": 123.377, "conv2": 1.41704, "en1": -321.45232971, "en2": -614.04034018, "defecttype": "adsorbate", "extension_factor": 14.66704848809243, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": -2, "converged": false}


unique_id: 85d3edba1d52899621561d1ffc125c4a
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ce_int2", "host": "Nb4C3", "dopant": "Ce", "site": "int2", "depth": 0.29783139347277293, "conv1": -0.00349612, "conv2": 0.000698774, "en1": -1115.84813283, "en2": -1115.91232419, "defecttype": "interstitial", "extension_factor": 1.0476622861081857, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 8, "converged": true}


unique_id: 7488ed5d5bc37e85bbb9da9c974246ab
username: fafb
key_value_pairs:
  {"name": "BiITe_Ag_ads1", "host": "BiITe", "dopant": "Ag", "site": "ads1", "depth": 1.8133061157962924, "conv1": 0.4174029999999999, "conv2": 0.409283, "en1": -90.15135287, "en2": -90.12201504, "defecttype": "adsorbate", "extension_factor": 0.9844279717241284, "supercell": 331, "dopant_chemical_potential": -2.7174974175, "eform": 0.1611747375000063, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 826b58d4455533aec1ec0a4d4284796b
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ce_ads2", "host": "Mo2CO2", "dopant": "Ce", "site": "ads2", "depth": 1.620882550460224, "conv1": -0.430289, "conv2": -0.0391334999999999, "en1": -739.62477483, "en2": -741.71884318, "defecttype": "adsorbate", "extension_factor": 0.9791654405024324, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 3484fcc5747b1bd15c9ef87f23074376
username: fafb
key_value_pairs:
  {"name": "C2H2_Ce_ads2", "host": "C2H2", "dopant": "Ce", "site": "ads2", "depth": 2.586719095890972, "conv1": -0.00249408, "conv2": 0.0010304, "en1": -410.42994291, "en2": -410.45082904, "defecttype": "adsorbate", "extension_factor": 1.0543056288098596, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 97c4204acd04dee3c5d1d52d64980e9a
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ce_ads0", "host": "Ti2CO2", "dopant": "Ce", "site": "ads0", "depth": 1.8154271897783114, "conv1": 2.31705, "conv2": 0.146802, "en1": -724.80347117, "en2": -725.98548588, "defecttype": "adsorbate", "extension_factor": 0.9497589143130692, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 8b558261c934012b0f3d9dbc2a62f8e6
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Sn_ads2", "host": "Ti2CO2", "dopant": "Sn", "site": "ads2", "depth": 1.6224979765158074, "conv1": -0.0042759999999999, "conv2": -0.0031142, "en1": -722.94635322, "en2": -722.97703407, "defecttype": "adsorbate", "extension_factor": 1.0083575409717114, "supercell": 441, "dopant_chemical_potential": -3.846099155, "eform": -173.18562638499992, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: edb5647d4f495611ca4d8d8cc91e756b
username: fafb
key_value_pairs:
  {"name": "C2H2_Sn_ads0", "host": "C2H2", "dopant": "Sn", "site": "ads0", "depth": 2.5902958255692705, "conv1": -0.00499695, "conv2": -0.00137281, "en1": -409.96791426, "en2": -409.9823698, "defecttype": "adsorbate", "extension_factor": 1.1038654462176092, "supercell": 441, "dopant_chemical_potential": -3.846099155, "eform": 2.9849130550000025, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 7764bde100c381655220fedd4e4940b3
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Sn_ads0", "host": "Mo2CO2", "dopant": "Sn", "site": "ads0", "depth": 1.8592890389524577, "conv1": -0.0212048, "conv2": 0.0642014, "en1": -732.69066759, "en2": -732.57049813, "defecttype": "adsorbate", "extension_factor": 1.0113472956778071, "supercell": 441, "dopant_chemical_potential": -3.846099155, "eform": 0.5980313649999499, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 3351df5194836fe6364bf758622265d6
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Rh_int0", "host": "Nb2CO2", "dopant": "Rh", "site": "int0", "depth": 0.0385967949227333, "conv1": 0.000804918, "conv2": -0.000246582, "en1": -764.10694438, "en2": -764.28359542, "defecttype": "interstitial", "extension_factor": 1.422514979440784, "supercell": 441, "dopant_chemical_potential": -7.24930329, "eform": 10.695708539999998, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 92bcbfc4fc937c9fbfec1bbaea47a71d
username: fafb
key_value_pairs:
  {"name": "BiITe_Eu_int1", "host": "BiITe", "dopant": "Eu", "site": "int1", "depth": -0.11719423475352635, "conv1": 1.76741, "conv2": 0.249044, "en1": -90.88486837, "en2": -90.93784517, "defecttype": "interstitial", "extension_factor": 1.3036472790335996, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 163200233e36e0da3bf2f94a4cf83b9b
username: fafb
key_value_pairs:
  {"name": "BiITe_Bi_ads2", "host": "BiITe", "dopant": "Bi", "site": "ads2", "depth": 0.0048487679404049, "conv1": -0.0619149, "conv2": -0.0357918, "en1": -92.96703138, "en2": -92.81613904, "defecttype": "interstitial", "extension_factor": 1.0353088072288497, "supercell": 331, "dopant_chemical_potential": -3.8828783716666666, "eform": -1.3675683083333294, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: d4eba3cb17b4d713ac7487cf6eda72dd
username: fafb
key_value_pairs:
  {"name": "Bi2I6_K_int2", "host": "Bi2I6", "dopant": "K", "site": "int2", "depth": -0.16558865973225978, "conv1": 0.1570869999999999, "conv2": -0.047536, "en1": -87.83356602, "en2": -87.97047031, "defecttype": "interstitial", "extension_factor": 1.137551851265164, "supercell": 221, "dopant_chemical_potential": -1.04398594, "eform": -3.518351709999989, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: b41da210a06a2737f32c94e6802e6017
username: fafb
key_value_pairs:
  {"name": "Bi2I6_V_ads2", "host": "Bi2I6", "dopant": "V", "site": "ads2", "depth": 1.3332083978506692, "conv1": 0.256048, "conv2": 0.5424439999999999, "en1": -94.09331016, "en2": -94.06021669, "defecttype": "adsorbate", "extension_factor": 0.9466072636316486, "supercell": 221, "dopant_chemical_potential": -8.99443121, "eform": -1.6576528199999974, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 2, "converged": false}


unique_id: 7e47fa9222870ac86b6c306730b0bbf5
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Gd_int4", "host": "Bi2I6", "dopant": "Gd", "site": "int4", "depth": -0.002800639044173091, "conv1": -0.633189, "conv2": -0.0851537, "en1": -96.31013609, "en2": -95.49661819, "defecttype": "interstitial", "extension_factor": 1.0342396222086117, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 44ab8817abafe6701cbe556b0144eacc
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ru_ads0", "host": "Nb2CO2", "dopant": "Ru", "site": "ads0", "depth": 1.83956434187892, "conv1": -0.00415959, "conv2": -0.000328363, "en1": -771.3533812000001, "en2": -771.34928443, "defecttype": "adsorbate", "extension_factor": 0.986558514092564, "supercell": 441, "dopant_chemical_potential": -9.241992205, "eform": 5.6227084449999705, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 69166e2657d69cf9d60e34d56ae6a101
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_O_int1", "host": "Ti2CO2", "dopant": "O", "site": "int1", "depth": 0.941029647515907, "conv1": -0.0911815, "conv2": -0.000265319, "en1": -723.68599587, "en2": -724.04192666, "defecttype": "interstitial", "extension_factor": 1.0861795652069195, "supercell": 441, "dopant_chemical_potential": -4.953416425, "eform": -173.1432017049999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 86a18eafa3af1e811fe0a3ad2831acbe
username: fafb
key_value_pairs:
  {"name": "As2_H_int1", "host": "As2", "dopant": "H", "site": "int1", "depth": -0.0006420702888312132, "conv1": -0.00292616, "conv2": -4.7326e-05, "en1": -81.16015167, "en2": -81.1662444, "defecttype": "interstitial", "extension_factor": 0.9791991887268272, "supercell": 331, "dopant_chemical_potential": -3.3953663975, "eform": 1.8509253775000063, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 71646101ee6f50e066da061d21712675
username: fafb
key_value_pairs:
  {"name": "C2H2_Mo_ads0", "host": "C2H2", "dopant": "Mo", "site": "ads0", "depth": 2.6344271692836534, "conv1": -0.00412614, "conv2": -0.00310938, "en1": -413.80712739, "en2": -413.82223571, "defecttype": "adsorbate", "extension_factor": 1.0727256355127786, "supercell": 441, "dopant_chemical_potential": -10.90733766, "eform": 6.206285650000044, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: bb07c7ed991751b1c12a61b3fb118875
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Mo_ads2", "host": "Ti2CO2", "dopant": "Mo", "site": "ads2", "depth": 2.513998381673004, "conv1": -0.0022213, "conv2": -0.00175632, "en1": -724.33700516, "en2": -724.20242085, "defecttype": "adsorbate", "extension_factor": 1.1580243524906813, "supercell": 441, "dopant_chemical_potential": -10.90733766, "eform": -167.3497746599999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 742ee8f5071ef120b06a8cb04b93ae39
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Mo_ads0", "host": "Mo2CO2", "dopant": "Mo", "site": "ads0", "depth": 0.5115910270444936, "conv1": -0.000384263, "conv2": -0.0121424, "en1": -735.79801626, "en2": -735.75900623, "defecttype": "interstitial", "extension_factor": 0.9886056722512602, "supercell": 441, "dopant_chemical_potential": -10.90733766, "eform": 4.470761770000029, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 10, "converged": true}


unique_id: c1dfd4673a78964b28cff7c023cc9e8b
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Xe_ads1", "host": "Bi2I6", "dopant": "Xe", "site": "ads1", "depth": 1.484360927099024, "conv1": -0.00253448, "conv2": 0.0111694999999999, "en1": -82.14807115, "en2": -82.16960633, "defecttype": "adsorbate", "extension_factor": 1.207428014032544, "supercell": 221, "dopant_chemical_potential": -0.04017684, "eform": 1.278703170000013, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": true}


unique_id: 1bb4ba7b75ecca97e554364c866d0a68
username: fafb
key_value_pairs:
  {"name": "BiITe_S_ads5", "host": "BiITe", "dopant": "S", "site": "ads5", "depth": -0.9759122643537419, "conv1": -0.512994, "conv2": 0.550427, "en1": -91.34690806, "en2": -91.051858, "defecttype": "interstitial", "extension_factor": 1.0750046213905788, "supercell": 331, "dopant_chemical_potential": -3.50545684, "eform": 0.019291200000004, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 4c14c9c524bc3aa0fea822cb87a52682
username: fafb
key_value_pairs:
  {"name": "CMo2O2_N_ads2", "host": "Mo2CO2", "dopant": "N", "site": "ads2", "depth": 1.1806648974298821, "conv1": 0.00686897, "conv2": -0.00280171, "en1": -738.38048662, "en2": -738.41198999, "defecttype": "adsorbate", "extension_factor": 1.1155218750489402, "supercell": 441, "dopant_chemical_potential": -8.34141351, "eform": -0.7481461400000686, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 38f7488d637a816571c1b8bd38beea84
username: fafb
key_value_pairs:
  {"name": "As2_Os_ads0", "host": "As2", "dopant": "Os", "site": "ads0", "depth": 3.80301566246601, "conv1": -0.00915291, "conv2": -0.168122, "en1": -84.37419091, "en2": -84.69522101, "defecttype": "adsorbate", "extension_factor": 0.8381970547399146, "supercell": 331, "dopant_chemical_potential": -11.25578988, "eform": 6.182372250000006, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 28a9c8a828b7e0dc13b52796ee3d767e
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Hf_int0", "host": "Nb2CO2", "dopant": "Hf", "site": "int0", "depth": 0.04448987305255721, "conv1": -0.219656, "conv2": 0.00189171, "en1": -761.10431817, "en2": -761.14674493, "defecttype": "interstitial", "extension_factor": 1.8604785444472487, "supercell": 441, "dopant_chemical_potential": -9.92359994, "eform": 16.50685568000003, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 8, "converged": false}


unique_id: 6f08c31b86982eac47a5ae17e2c554be
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Mg_ads0", "host": "Nb2CO2", "dopant": "Mg", "site": "ads0", "depth": 1.8068250459130841, "conv1": -0.0030635, "conv2": -4.506260000000001e-05, "en1": -768.74344853, "en2": -768.74105878, "defecttype": "adsorbate", "extension_factor": 0.9966931076304906, "supercell": 441, "dopant_chemical_potential": -1.502700195, "eform": 0.4916420849999783, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 9608711c3b62b37221958b4a73d0f74b
username: fafb
key_value_pairs:
  {"name": "BiITe_Cs_ads4", "host": "BiITe", "dopant": "Cs", "site": "ads4", "depth": -2.5787921929690736, "conv1": -0.51799, "conv2": 0.9599, "en1": -91.48194738, "en2": -91.78029232, "defecttype": "adsorbate", "extension_factor": 0.9969517974317488, "supercell": 331, "dopant_chemical_potential": -0.847900625, "eform": -3.366699335000001, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: c4aae6278eee01e86b1d0955c72a58d9
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ge_ads1", "host": "Nb2CO2", "dopant": "Ge", "site": "ads1", "depth": 1.6387329206276369, "conv1": 4.83609, "conv2": -10.0615, "en1": -792.39542068, "en2": -801.35240679, "defecttype": "adsorbate", "extension_factor": 1.0105522617621383, "supercell": 441, "dopant_chemical_potential": -4.507869405, "eform": -29.114536715000053, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: ac256fbcaf43b68a5f18f5d997e1d016
username: fafb
key_value_pairs:
  {"name": "BiITe_Re_ads3", "host": "BiITe", "dopant": "Re", "site": "ads3", "depth": -2.460426545668801, "conv1": -0.00144659, "conv2": -0.00049663, "en1": -91.76142795, "en2": -91.75463499, "defecttype": "adsorbate", "extension_factor": 1.0025163759687603, "supercell": 331, "dopant_chemical_potential": -12.42760037, "eform": 8.23865774, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 5, "converged": true}


unique_id: 30682f0d1e8d21e36bf75d1eda1656a8
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ti_ads0", "host": "Ti2CO2", "dopant": "Ti", "site": "ads0", "depth": 0.6819691445676835, "conv1": 0.000349718, "conv2": -0.0004528009999999, "en1": -724.75458315, "en2": -724.78185745, "defecttype": "interstitial", "extension_factor": 0.966135973054466, "supercell": 441, "dopant_chemical_potential": -7.834724325, "eform": -171.0018245949999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: dee29e04828e2bb6c2fae89a6dd2edcd
username: fafb
key_value_pairs:
  {"name": "C2H2_Ti_ads2", "host": "C2H2", "dopant": "Ti", "site": "ads2", "depth": 2.1315484498836823, "conv1": -0.00280105, "conv2": 0.00557239, "en1": -411.68831925, "en2": -411.75628375, "defecttype": "adsorbate", "extension_factor": 1.0592731482685704, "supercell": 441, "dopant_chemical_potential": -7.834724325, "eform": 5.199624274999994, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: b471999166af610f76ce593b90870319
username: fafb
key_value_pairs:
  {"name": "BiITe_Br_int3", "host": "BiITe", "dopant": "Br", "site": "int3", "depth": 0.7620412272578265, "conv1": 0.423382, "conv2": 0.0834831, "en1": -88.36976659999999, "en2": -89.30078525, "defecttype": "interstitial", "extension_factor": 1.119451544771534, "supercell": 331, "dopant_chemical_potential": -1.64240752625, "eform": -0.0926853637500042, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 506fb69dc68f01db6b950e524b0f71ee
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ti_int2", "host": "Nb4C3", "dopant": "Ti", "site": "int2", "depth": 0.3144478291341783, "conv1": 0.0, "conv2": 0.0, "en1": 0.0, "en2": 0.0, "defecttype": "interstitial", "extension_factor": 1.0252817942703347, "supercell": 441, "dopant_chemical_potential": -7.834724325, "eform": 8.982057374999814, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": -2, "converged": true}


unique_id: bee8e01b770a2828d4bc1f4bfffdf47f
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ti_ads2", "host": "Mo2CO2", "dopant": "Ti", "site": "ads2", "depth": 1.3227401029687613, "conv1": -0.0657768, "conv2": 0.0842543, "en1": -739.55275594, "en2": -739.61541598, "defecttype": "adsorbate", "extension_factor": 0.9637626422760152, "supercell": 441, "dopant_chemical_potential": -7.834724325, "eform": -2.458261314999984, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 6016e9fa7cc6ba9ac313fa231dffd1ec
username: fafb
key_value_pairs:
  {"name": "C2H2_Mn_ads2", "host": "C2H2", "dopant": "Mn", "site": "ads2", "depth": 2.769822411417337, "conv1": -0.00393454, "conv2": -0.0128902999999999, "en1": -414.29453031, "en2": -414.13407771, "defecttype": "adsorbate", "extension_factor": 1.4439978258120223, "supercell": 441, "dopant_chemical_potential": -8.9133661725, "eform": 3.900472162500032, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": -5, "converged": true}


unique_id: c6381984e0d74d2c8546729c6d5d9073
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Mn_ads0", "host": "Ti2CO2", "dopant": "Mn", "site": "ads0", "depth": 1.8295324056652802, "conv1": -0.00481493, "conv2": -7.13401e-05, "en1": -725.90501152, "en2": -725.92101884, "defecttype": "adsorbate", "extension_factor": 0.9959187463289074, "supercell": 441, "dopant_chemical_potential": -8.9133661725, "eform": -171.06234413749996, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: e28e518f5b49e472ba955306cde3cb60
username: fafb
key_value_pairs:
  {"name": "C2H2_Ho_int2", "host": "C2H2", "dopant": "Ho", "site": "int2", "depth": 2.5392195421799344, "conv1": -0.467377, "conv2": -0.264227, "en1": -384.75101848, "en2": -385.46813138, "defecttype": "adsorbate", "extension_factor": 2.967621554253701, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: 586b6bad75b25134449b677924095409
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ho_int0", "host": "Ti2CO2", "dopant": "Ho", "site": "int0", "depth": -0.15369257287433674, "conv1": -0.00342046, "conv2": -0.000460613, "en1": -718.70023289, "en2": -718.69989002, "defecttype": "interstitial", "extension_factor": 1.4371709246365774, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 598f398b6c0a3ad8e769c42e05f29d97
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Mn_ads2", "host": "Mo2CO2", "dopant": "Mn", "site": "ads2", "depth": 1.4660987460511272, "conv1": 0.0284322999999999, "conv2": -0.0141735, "en1": -738.14462572, "en2": -739.14125379, "defecttype": "adsorbate", "extension_factor": 1.0043888079000791, "supercell": 441, "dopant_chemical_potential": -8.9133661725, "eform": -0.905457277499968, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 1b6abe0d38fdebbd5bf0836bcc5f03e9
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ho_ads2", "host": "Nb4C3", "dopant": "Ho", "site": "ads2", "depth": 1.636838810354722, "conv1": -0.00191795, "conv2": -4.21592e-05, "en1": -1129.27587383, "en2": -1129.27455251, "defecttype": "adsorbate", "extension_factor": 0.9412117621383886, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 9, "converged": true}


unique_id: a59067f8a1bf8b7e16ac3877faeb3d87
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Os_ads1", "host": "Mo2CO2", "dopant": "Os", "site": "ads1", "depth": 1.7167542804936553, "conv1": 0.0135406, "conv2": -0.0300161, "en1": -733.58894841, "en2": -733.82726466, "defecttype": "adsorbate", "extension_factor": 1.008124605055723, "supercell": 441, "dopant_chemical_potential": -11.25578988, "eform": 6.750955560000013, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 14fa6893243033f5f20f9b776571f9e9
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_I_int0", "host": "Ti2CO2", "dopant": "I", "site": "int0", "depth": -0.03291711188918911, "conv1": -0.00269843, "conv2": -0.00431259, "en1": -711.11119071, "en2": -711.0911848999999, "defecttype": "interstitial", "extension_factor": 1.4465291585540825, "supercell": 441, "dopant_chemical_potential": -1.522929255, "eform": -163.622947115, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: a7f8218082692a094bf8c3b25658350b
username: fafb
key_value_pairs:
  {"name": "C2H2_Os_ads1", "host": "C2H2", "dopant": "Os", "site": "ads1", "depth": 2.2862156433085072, "conv1": -0.00443475, "conv2": -1.80009e-05, "en1": -412.12118003, "en2": -412.12991797, "defecttype": "adsorbate", "extension_factor": 1.2204959439395615, "supercell": 441, "dopant_chemical_potential": -11.25578988, "eform": 8.24705561000001, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 1ebda6c650c196c129319ab061d3ffaa
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ta_ads2", "host": "Nb2CO2", "dopant": "Ta", "site": "ads2", "depth": 2.2035057967790053, "conv1": 0.114245, "conv2": -0.0161116, "en1": -771.68234289, "en2": -771.89706306, "defecttype": "adsorbate", "extension_factor": 1.1925119777608308, "supercell": 441, "dopant_chemical_potential": -11.81970551, "eform": 7.652643119999932, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": -3, "converged": false}


unique_id: 515a9821e5e9a8bc0909301fc699c871
username: fafb
key_value_pairs:
  {"name": "BiITe_Nb_int1", "host": "BiITe", "dopant": "Nb", "site": "int1", "depth": -0.061839447361996584, "conv1": -0.3452909999999999, "conv2": 0.551079, "en1": -104.58650626, "en2": -104.33218385, "defecttype": "interstitial", "extension_factor": 1.2193654736355384, "supercell": 331, "dopant_chemical_potential": -10.22726841, "eform": -6.5392230800000055, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 7d3b7cd8a63173eacdc8b7cb4143d360
username: fafb
key_value_pairs:
  {"name": "As2_Mo_ads1", "host": "As2", "dopant": "Mo", "site": "ads1", "depth": 3.4912667834473794, "conv1": -0.00395511, "conv2": 0.00376183, "en1": -85.61603529, "en2": -85.67233148, "defecttype": "adsorbate", "extension_factor": 0.9395108468135914, "supercell": 331, "dopant_chemical_potential": -10.90733766, "eform": 4.856809560000006, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: c5645363133f8e60e2030735ed71108d
username: fafb
key_value_pairs:
  {"name": "C2H2_B_ads2", "host": "C2H2", "dopant": "B", "site": "ads2", "depth": 1.7460188144469313, "conv1": -0.0119872, "conv2": -0.000461925, "en1": -409.36726249, "en2": -409.7509502, "defecttype": "adsorbate", "extension_factor": 1.4321443792272632, "supercell": 441, "dopant_chemical_potential": -6.7059564875, "eform": 6.07618998750004, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 5e16ac62fd857854412ddfc91513d09c
username: fafb
key_value_pairs:
  {"name": "BiITe_N_ads4", "host": "BiITe", "dopant": "N", "site": "ads4", "depth": -0.8109774917345951, "conv1": 0.586175, "conv2": -0.793556, "en1": -92.820387, "en2": -93.27189524, "defecttype": "interstitial", "extension_factor": 1.051497745955703, "supercell": 331, "dopant_chemical_potential": -8.34141351, "eform": 2.6352106299999942, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: c3fcb96b078f9ce39ae08ed43b86c8cc
username: fafb
key_value_pairs:
  {"name": "As2_Os_int1", "host": "As2", "dopant": "Os", "site": "int1", "depth": 0.0016283483366462078, "conv1": -0.00159478, "conv2": -2.70296e-05, "en1": -87.53642159, "en2": -87.54778133, "defecttype": "interstitial", "extension_factor": 1.2116960649156097, "supercell": 331, "dopant_chemical_potential": -11.25578988, "eform": 3.3298119299999964, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 2ba13d61adf9d844b44b69191c64523f
username: fafb
key_value_pairs:
  {"name": "Bi2I6_La_int2", "host": "Bi2I6", "dopant": "La", "site": "int2", "depth": -0.08842835427046727, "conv1": 0.120306, "conv2": -0.3811219999999999, "en1": -96.39386319, "en2": -96.71779435, "defecttype": "interstitial", "extension_factor": 1.1396547647796662, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 4cd2073c9a7fdb6eebe166491e115ae6
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Si_ads1", "host": "Bi2I6", "dopant": "Si", "site": "ads1", "depth": 0.826619974115672, "conv1": 0.374019, "conv2": 0.449244, "en1": -89.66699157, "en2": -89.86522832, "defecttype": "interstitial", "extension_factor": 1.069182406096979, "supercell": 221, "dopant_chemical_potential": -5.420370725, "eform": -1.0367249349999934, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 14f47ce3ea2d92d6f103af208db190f6
username: fafb
key_value_pairs:
  {"name": "As2_Ho_ads2", "host": "As2", "dopant": "Ho", "site": "ads2", "depth": 3.3099392095330153, "conv1": -0.234758, "conv2": -0.00825637, "en1": -83.20801626, "en2": -83.71417197, "defecttype": "adsorbate", "extension_factor": 0.8599033998458442, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 2aad383c4878564a0343bdfe1b9c3d64
username: fafb
key_value_pairs:
  {"name": "BiITe_Er_ads3", "host": "BiITe", "dopant": "Er", "site": "ads3", "depth": -2.388740449787628, "conv1": -0.00348019, "conv2": 1.1386400000000002e-05, "en1": -88.60536297, "en2": -88.60698046, "defecttype": "adsorbate", "extension_factor": 0.9734908613008904, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": true}


unique_id: 1a42e2bd208e5462c06a31292a84683a
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Hf_ads1", "host": "Nb2CO2", "dopant": "Hf", "site": "ads1", "depth": 2.9884191834896288, "conv1": -0.1066839999999999, "conv2": -0.0202972999999999, "en1": -771.82248242, "en2": -771.75007359, "defecttype": "adsorbate", "extension_factor": 1.3955467082032242, "supercell": 441, "dopant_chemical_potential": -9.92359994, "eform": 5.903527019999926, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 7ba15d21a81a6849b81b772f6613ae9f
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ge_int0", "host": "Nb2CO2", "dopant": "Ge", "site": "int0", "depth": -0.004812607916847889, "conv1": 8.50267, "conv2": -4.50183, "en1": -777.95762034, "en2": -789.78008918, "defecttype": "interstitial", "extension_factor": 1.4778203485809824, "supercell": 441, "dopant_chemical_potential": -4.507869405, "eform": -17.542219105000022, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 3d14b094546e300631dd5aef6530e764
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Mo_int1", "host": "Mo2CO2", "dopant": "Mo", "site": "int1", "depth": 0.6419168683260233, "conv1": -0.0726049, "conv2": 0.00127702, "en1": -736.91539148, "en2": -737.58007207, "defecttype": "interstitial", "extension_factor": 1.3036224615619518, "supercell": 441, "dopant_chemical_potential": -10.90733766, "eform": 2.6496959299999543, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 1abdcfe2462d0bc737eb7120e21efc30
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Mo_ads1", "host": "Nb4C3", "dopant": "Mo", "site": "ads1", "depth": 1.8771332444035351, "conv1": 0.487208, "conv2": -0.000530674, "en1": -1133.05795465, "en2": -1133.62497113, "defecttype": "adsorbate", "extension_factor": 0.9556225459402946, "supercell": 441, "dopant_chemical_potential": -10.90733766, "eform": 2.48033390999996, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": false}


unique_id: 68c0ecd8a06c40ca5818ffb268ea6381
username: fafb
key_value_pairs:
  {"name": "C3Nb4_C_int2", "host": "Nb4C3", "dopant": "C", "site": "int2", "depth": 0.148316200055418, "conv1": -0.00312977, "conv2": -0.000658379, "en1": -1128.5838035999998, "en2": -1128.58702252, "defecttype": "interstitial", "extension_factor": 1.0076837610160678, "supercell": 441, "dopant_chemical_potential": -9.2282470075, "eform": 5.839191867500018, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 172cf2c7839decf843da5cdf07f6573f
username: fafb
key_value_pairs:
  {"name": "C2H2_Mo_int1", "host": "C2H2", "dopant": "Mo", "site": "int1", "depth": -2.0166525982076213, "conv1": -1.17815, "conv2": -0.0412807, "en1": -388.41378382, "en2": -390.43107516, "defecttype": "adsorbate", "extension_factor": 2.5988463926870566, "supercell": 441, "dopant_chemical_potential": -10.90733766, "eform": 29.59744620000004, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 12, "converged": false}


unique_id: 90687fe5303e7d527a35f7d588ceb7bb
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Na_ads1", "host": "Bi2I6", "dopant": "Na", "site": "ads1", "depth": 1.636823006380586, "conv1": 0.3010199999999999, "conv2": -1.11647, "en1": -88.11727624, "en2": -88.51652607, "defecttype": "adsorbate", "extension_factor": 0.9998296067901176, "supercell": 221, "dopant_chemical_potential": -1.3120441066666666, "eform": -3.796349303333324, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: b080eccb155deb2f47e3a778e0e36763
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Xe_int0", "host": "Bi2I6", "dopant": "Xe", "site": "int0", "depth": 0.005385632320471922, "conv1": -0.00401771, "conv2": 0.14569, "en1": -78.11000767, "en2": -79.2202056, "defecttype": "interstitial", "extension_factor": 1.6687776037625692, "supercell": 221, "dopant_chemical_potential": -0.04017684, "eform": 4.228103900000007, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": true}


unique_id: 9b0b3d7fa195f7a4d2a4395e26d6545e
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Be_ads2", "host": "Nb2CO2", "dopant": "Be", "site": "ads2", "depth": 1.1925258091307671, "conv1": -0.00217148, "conv2": -6.52235e-05, "en1": -771.87278225, "en2": -771.8731432, "defecttype": "adsorbate", "extension_factor": 0.9598653301821686, "supercell": 441, "dopant_chemical_potential": -3.758531975, "eform": -0.3846105549999774, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: c3da8ec09a9580efff314b7667a605cf
username: fafb
key_value_pairs:
  {"name": "BiITe_Nb_ads0", "host": "BiITe", "dopant": "Nb", "site": "ads0", "depth": 2.265356056003488, "conv1": -1.60617, "conv2": 3.99963, "en1": -97.26413619, "en2": -96.16518711, "defecttype": "adsorbate", "extension_factor": 0.9690756772835296, "supercell": 331, "dopant_chemical_potential": -10.22726841, "eform": 1.6277736599999957, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 8df2c59cb461331363ae3e3f8f155934
username: fafb
key_value_pairs:
  {"name": "BiITe_Br_ads2", "host": "BiITe", "dopant": "Br", "site": "ads2", "depth": 1.1920092844073187, "conv1": 0.302753, "conv2": -0.2458429999999999, "en1": -89.23682223, "en2": -89.50492708, "defecttype": "adsorbate", "extension_factor": 1.0427268634735785, "supercell": 331, "dopant_chemical_potential": -1.64240752625, "eform": -0.2968271937500017, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: cd4111636abe3404b823d44baf2cb3c3
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ti_int1", "host": "Ti2CO2", "dopant": "Ti", "site": "int1", "depth": 0.9504151398691616, "conv1": -0.134593, "conv2": -0.341423, "en1": -722.94473802, "en2": -723.62115206, "defecttype": "interstitial", "extension_factor": 1.0747693729058223, "supercell": 441, "dopant_chemical_potential": -7.834724325, "eform": -169.84111920499996, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 4efca447c23479c5b84861bde32a1930
username: fafb
key_value_pairs:
  {"name": "BiITe_Pd_ads3", "host": "BiITe", "dopant": "Pd", "site": "ads3", "depth": -2.267402879219113, "conv1": 0.344563, "conv2": 0.697867, "en1": -90.45625604, "en2": -90.19199567, "defecttype": "adsorbate", "extension_factor": 0.9931823437769508, "supercell": 331, "dopant_chemical_potential": -5.223210975, "eform": 2.5969076650000025, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 45cc453107db57b7250cf2c00db9b4d7
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ho_ads1", "host": "Ti2CO2", "dopant": "Ho", "site": "ads1", "depth": 2.6550189293887105, "conv1": -0.0377459, "conv2": -0.00363676, "en1": -720.77692741, "en2": -720.78406315, "defecttype": "adsorbate", "extension_factor": 1.1620339738583616, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: eef91cbd26144c273723779ac1b337de
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Mn_int1", "host": "Ti2CO2", "dopant": "Mn", "site": "int1", "depth": 0.020831805725519608, "conv1": -0.135823, "conv2": -0.0120727, "en1": -725.54370377, "en2": -725.80896849, "defecttype": "interstitial", "extension_factor": 1.0762949425411648, "supercell": 441, "dopant_chemical_potential": -8.9133661725, "eform": -170.95029378749996, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 93dd977593175f4241b09af4812d10de
username: fafb
key_value_pairs:
  {"name": "C2H2_Os_int0", "host": "C2H2", "dopant": "Os", "site": "int0", "depth": 0.020806819615228542, "conv1": 0.127228, "conv2": -1.33023, "en1": -349.88146744, "en2": -355.87388949, "defecttype": "interstitial", "extension_factor": 1.1685866265717315, "supercell": 441, "dopant_chemical_potential": -11.25578988, "eform": 64.50308409, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: ab771510c132bf2a6a735abf6a1e9f74
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Os_ads0", "host": "Nb4C3", "dopant": "Os", "site": "ads0", "depth": 1.5896652050077602, "conv1": -0.00285085, "conv2": -0.0241199, "en1": -1132.45181068, "en2": -1132.45116267, "defecttype": "adsorbate", "extension_factor": 0.9128265868712122, "supercell": 441, "dopant_chemical_potential": -11.25578988, "eform": 4.002594589999879, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: a11e606cd147cf6037be3f988d192971
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_I_ads1", "host": "Ti2CO2", "dopant": "I", "site": "ads1", "depth": 2.0825925695140834, "conv1": -0.0002326509999999, "conv2": -0.000756177, "en1": -719.43006363, "en2": -719.44584772, "defecttype": "adsorbate", "extension_factor": 1.1075811887267426, "supercell": 441, "dopant_chemical_potential": -1.522929255, "eform": -171.97760993499992, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: eeaaa53fc99b027c5599cc79b160d7d6
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Os_int0", "host": "Mo2CO2", "dopant": "Os", "site": "int0", "depth": 0.027999390184404817, "conv1": 1.39539, "conv2": -0.0833686, "en1": -710.54199997, "en2": -719.27935234, "defecttype": "interstitial", "extension_factor": 3.338905680027936, "supercell": 441, "dopant_chemical_potential": -11.25578988, "eform": 21.29886788000004, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 13, "converged": false}


unique_id: 6de78cc9316bd40a27c4f184f637b8f2
username: fafb
key_value_pairs:
  {"name": "As2_I_ads2", "host": "As2", "dopant": "I", "site": "ads2", "depth": 3.7222546124906306, "conv1": -0.00420744, "conv2": 0.00164343, "en1": -81.15210595, "en2": -81.22433116, "defecttype": "adsorbate", "extension_factor": 1.2639076215983835, "supercell": 331, "dopant_chemical_potential": -1.522929255, "eform": -0.0795985250000026, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 8de1f152a1fa9f68b1bce32ac127726e
username: fafb
key_value_pairs:
  {"name": "CNb2O2_In_int0", "host": "Nb2CO2", "dopant": "In", "site": "int0", "depth": 0.03635997275852506, "conv1": 0.983414, "conv2": -6.24993, "en1": -756.44835919, "en2": -766.58444636, "defecttype": "interstitial", "extension_factor": 1.6833911957786218, "supercell": 441, "dopant_chemical_potential": -2.5362335, "eform": 3.6817878099999657, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 6dcc4dca71717316aaf36c67d9983f95
username: fafb
key_value_pairs:
  {"name": "As2_Dy_ads1", "host": "As2", "dopant": "Dy", "site": "ads1", "depth": 2.8836699559394843, "conv1": -0.00907202, "conv2": -0.0118263, "en1": -83.40707596, "en2": -83.39158476, "defecttype": "adsorbate", "extension_factor": 0.8367076573795129, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 648f65e3e41994bb1bb1d45f90d45849
username: fafb
key_value_pairs:
  {"name": "BiITe_Sm_ads3", "host": "BiITe", "dopant": "Sm", "site": "ads3", "depth": -2.3420879023083296, "conv1": 0.785458, "conv2": 2.7166200000000003, "en1": -92.89326834, "en2": -90.99968009, "defecttype": "adsorbate", "extension_factor": 0.9778538002865304, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 1fff97cc376d62dc2ba53f735eaf2048
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Al_ads2", "host": "Nb2CO2", "dopant": "Al", "site": "ads2", "depth": 1.422798214111275, "conv1": -0.0018165, "conv2": -3.7497e-05, "en1": -771.11003529, "en2": -771.10889832, "defecttype": "adsorbate", "extension_factor": 1.0031428235460835, "supercell": 441, "dopant_chemical_potential": -3.7374191225, "eform": 0.358521472500001, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 1d926e4cc4139448dc8ea31928828ddd
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Pt_ads0", "host": "Nb2CO2", "dopant": "Pt", "site": "ads0", "depth": 1.8279484792801604, "conv1": 0.000718631, "conv2": 0.0324749, "en1": -769.54698011, "en2": -769.48030143, "defecttype": "adsorbate", "extension_factor": 0.9813534540994204, "supercell": 441, "dopant_chemical_potential": -6.1156370275, "eform": 4.365336267499926, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: ef6d169c074c1497fb150d6645d70654
username: fafb
key_value_pairs:
  {"name": "BiITe_F_ads0", "host": "BiITe", "dopant": "F", "site": "ads0", "depth": 1.9860576355527626, "conv1": 0.345379, "conv2": -0.0809785, "en1": -91.26070556, "en2": -92.01134378, "defecttype": "adsorbate", "extension_factor": 0.9995586416901822, "supercell": 331, "dopant_chemical_potential": -1.8299670325, "eform": -2.6156843875000044, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": false}


unique_id: dad308f02da5a62f9522d5f0e158e4e6
username: fafb
key_value_pairs:
  {"name": "BiITe_Tl_ads0", "host": "BiITe", "dopant": "Tl", "site": "ads0", "depth": 2.4924110634065357, "conv1": -0.347044, "conv2": -0.0143296999999999, "en1": -90.61464179, "en2": -91.19816773, "defecttype": "adsorbate", "extension_factor": 1.0271685470127712, "supercell": 331, "dopant_chemical_potential": -2.229339995, "eform": -1.4031353749999944, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: f2b1398b6ebf0b68635d0e62ec40a016
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Fe_int2", "host": "Bi2I6", "dopant": "Fe", "site": "int2", "depth": -0.2458947197924672, "conv1": -1.12794, "conv2": 0.240117, "en1": -94.79874026, "en2": -93.62889168, "defecttype": "interstitial", "extension_factor": 1.042033489924464, "supercell": 221, "dopant_chemical_potential": -8.24112909, "eform": -1.9796299299999889, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -5, "converged": false}


unique_id: c6a798f831883fcbb4a01f08c17a4fd7
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Cd_ads2", "host": "Bi2I6", "dopant": "Cd", "site": "ads2", "depth": 1.393644989705942, "conv1": 0.23218, "conv2": 0.525045, "en1": -87.03827036, "en2": -86.28740383, "defecttype": "adsorbate", "extension_factor": 0.980572641200806, "supercell": 221, "dopant_chemical_potential": -0.76510757, "eform": -2.1141635999999955, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 30314dd88583cc42d59bc92f148f5807
username: fafb
key_value_pairs:
  {"name": "C2H2_Y_ads2", "host": "C2H2", "dopant": "Y", "site": "ads2", "depth": 2.7713222259130426, "conv1": 0.00271477, "conv2": -0.0142487, "en1": -411.44101945, "en2": -411.35547047, "defecttype": "adsorbate", "extension_factor": 1.1705132473820457, "supercell": 441, "dopant_chemical_potential": -6.42870606, "eform": 4.194419290000018, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 9e9bc9499945427015350f1acd25a675
username: fafb
key_value_pairs:
  {"name": "Bi2I6_V_int3", "host": "Bi2I6", "dopant": "V", "site": "int3", "depth": 0.48681035420136065, "conv1": 0.52593, "conv2": -0.206876, "en1": -95.67069333, "en2": -96.37482673, "defecttype": "interstitial", "extension_factor": 1.0489004986631074, "supercell": 221, "dopant_chemical_potential": -8.99443121, "eform": -3.972262859999988, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: e149f691d2b75de5f23c270b24b76556
username: fafb
key_value_pairs:
  {"name": "BiITe_Sb_ads4", "host": "BiITe", "dopant": "Sb", "site": "ads4", "depth": -1.800744566771749, "conv1": 0.840725, "conv2": -1.6968, "en1": -91.23667299, "en2": -93.20452243, "defecttype": "adsorbate", "extension_factor": 1.0161976048956225, "supercell": 331, "dopant_chemical_potential": -4.14761935, "eform": -1.4912107199999969, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 529288dd541505ed9e0d204d2adcd36e
username: fafb
key_value_pairs:
  {"name": "As2_H_ads0", "host": "As2", "dopant": "H", "site": "ads0", "depth": 2.9140407565214197, "conv1": -0.00196419, "conv2": -0.00474591, "en1": -81.81815429999999, "en2": -81.83390025, "defecttype": "adsorbate", "extension_factor": 0.9475541545060836, "supercell": 331, "dopant_chemical_potential": -3.3953663975, "eform": 1.1832695275000038, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 446263c309c93f52614494e64ad6c557
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_O_ads0", "host": "Ti2CO2", "dopant": "O", "site": "ads0", "depth": 0.7546937560443615, "conv1": -0.00443506, "conv2": -6.09917e-05, "en1": -721.69591623, "en2": -721.70771734, "defecttype": "interstitial", "extension_factor": 1.0025994067465909, "supercell": 441, "dopant_chemical_potential": -4.953416425, "eform": -170.808992385, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 5d4581da59f7d6c0371175e67bd6dcbe
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Dy_ads0", "host": "Mo2CO2", "dopant": "Dy", "site": "ads0", "depth": 1.8161975780391881, "conv1": -0.0130657, "conv2": 0.00618705, "en1": -733.99590388, "en2": -734.18130026, "defecttype": "adsorbate", "extension_factor": 0.9473284421843868, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 9aa644ecb2e5b4651b1740bcf8eb1c44
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Dy_int0", "host": "Nb4C3", "dopant": "Dy", "site": "int0", "depth": -0.01759788223518432, "conv1": -0.00253889, "conv2": 0.000657115, "en1": -1106.57890583, "en2": -1106.61326461, "defecttype": "interstitial", "extension_factor": 1.5228646089932052, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 9, "converged": true}


unique_id: 6efe1a8c93f98bdc3b3ffe76eabb46a4
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Dy_ads2", "host": "Ti2CO2", "dopant": "Dy", "site": "ads2", "depth": 2.0174332518458336, "conv1": -0.00104635, "conv2": -0.00160133, "en1": -720.16941126, "en2": -720.19091982, "defecttype": "adsorbate", "extension_factor": 1.482100923624746, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 74e4eda8e2603f8880e196da364c287f
username: fafb
key_value_pairs:
  {"name": "C2H2_Dy_ads0", "host": "C2H2", "dopant": "Dy", "site": "ads0", "depth": 2.839798069908953, "conv1": -0.000324188, "conv2": -0.00225213, "en1": -409.51297664, "en2": -409.52247326, "defecttype": "adsorbate", "extension_factor": 1.0406768139795242, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 9aded5dc6569d6d6ae59894007e67174
username: fafb
key_value_pairs:
  {"name": "BiITe_Eu_ads0", "host": "BiITe", "dopant": "Eu", "site": "ads0", "depth": 2.547870999766262, "conv1": -0.7760020000000001, "conv2": 0.0446108, "en1": -90.1291436, "en2": -89.63026778, "defecttype": "adsorbate", "extension_factor": 0.962934215970314, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: f095b0ed791f8ecd783e3bb73036f38e
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Rh_ads1", "host": "Nb2CO2", "dopant": "Rh", "site": "ads1", "depth": 1.5548977132425508, "conv1": -0.0027796999999999, "conv2": -0.000536567, "en1": -771.4656547999999, "en2": -771.29534766, "defecttype": "adsorbate", "extension_factor": 0.9255193626635816, "supercell": 441, "dopant_chemical_potential": -7.24930329, "eform": 3.683956300000034, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: f6829948849adf7fd585ffe76590991c
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Sn_ads1", "host": "Nb4C3", "dopant": "Sn", "site": "ads1", "depth": 1.627433877835903, "conv1": 0.381603, "conv2": 5.35491, "en1": -1131.69766554, "en2": -1135.18482572, "defecttype": "adsorbate", "extension_factor": 0.9888806716097308, "supercell": 441, "dopant_chemical_potential": -3.846099155, "eform": -6.140759185000026, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: cc8d06ed6019d9d3aee900bbc627a7e0
username: fafb
key_value_pairs:
  {"name": "C2H2_Sn_int1", "host": "C2H2", "dopant": "Sn", "site": "int1", "depth": -2.7493650199672306, "conv1": -0.025083, "conv2": -0.0355585, "en1": -396.80163429, "en2": -397.2411371, "defecttype": "adsorbate", "extension_factor": 3.2281316688258124, "supercell": 441, "dopant_chemical_potential": -3.846099155, "eform": 15.726145755000015, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 21df882f8bb3cc5da6078a3da52fa991
username: fafb
key_value_pairs:
  {"name": "BiITe_Nd_ads2", "host": "BiITe", "dopant": "Nd", "site": "ads2", "depth": 1.8880790455473604, "conv1": 0.657309, "conv2": -0.594109, "en1": -96.04656217, "en2": -97.44187981, "defecttype": "adsorbate", "extension_factor": 0.9632450483271272, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 40c7bcb02f1cd52540ed118e60a4a843
username: fafb
key_value_pairs:
  {"name": "BiITe_Tm_ads1", "host": "BiITe", "dopant": "Tm", "site": "ads1", "depth": 1.9538171969787796, "conv1": 0.475831, "conv2": -0.534937, "en1": -95.87865523, "en2": -97.29230106, "defecttype": "adsorbate", "extension_factor": 0.9452955264473112, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: e83420f8b7c4d0da589debf7b6d94e7c
username: fafb
key_value_pairs:
  {"name": "BiITe_I_ads4", "host": "BiITe", "dopant": "I", "site": "ads4", "depth": 0.3048496467879869, "conv1": -0.275008, "conv2": 0.132857, "en1": -88.64171888, "en2": -88.91669756, "defecttype": "interstitial", "extension_factor": 1.01672090016199, "supercell": 331, "dopant_chemical_potential": -1.522929255, "eform": 0.1719240549999969, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 7b506e14dcb403a7914e21488970f2cf
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Sn_ads1", "host": "Bi2I6", "dopant": "Sn", "site": "ads1", "depth": 0.9430447110784721, "conv1": 0.494464, "conv2": 0.140287, "en1": -89.01934109999999, "en2": -88.88081831, "defecttype": "interstitial", "extension_factor": 1.0151193092434392, "supercell": 221, "dopant_chemical_potential": -3.846099155, "eform": -1.6265864949999882, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: f06e1cc93eba8930b73227559c109d09
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ir_ads1", "host": "Nb2CO2", "dopant": "Ir", "site": "ads1", "depth": 1.3840860880365875, "conv1": -0.0386428, "conv2": 0.0697656, "en1": -771.10084162, "en2": -771.08537792, "defecttype": "adsorbate", "extension_factor": 0.9108469537174992, "supercell": 441, "dopant_chemical_potential": -8.8569808225, "eform": 5.50160357249994, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 49b9ac0940e2c99998902536f2007902
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Y_ads2", "host": "Nb4C3", "dopant": "Y", "site": "ads2", "depth": 1.6386693813184146, "conv1": -0.00129829, "conv2": -4.08159e-05, "en1": -1131.24558487, "en2": -1131.24479703, "defecttype": "adsorbate", "extension_factor": 0.9432970465170278, "supercell": 441, "dopant_chemical_potential": -6.42870606, "eform": 0.3818764099999363, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 9, "converged": true}


unique_id: 3f9b00cc957a8a9a83af4abb0baa0a70
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Dy_int0", "host": "Bi2I6", "dopant": "Dy", "site": "int0", "depth": -0.00697972320320358, "conv1": 0.8997930000000001, "conv2": 0.769112, "en1": -93.25732925, "en2": -91.86311782, "defecttype": "interstitial", "extension_factor": 1.3106013577272158, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: e4c9877a15cb7f3c208d812fa6562b5e
username: fafb
key_value_pairs:
  {"name": "As2_Sr_ads1", "host": "As2", "dopant": "Sr", "site": "ads1", "depth": 3.3458885586467155, "conv1": -0.0022389, "conv2": -0.00124584, "en1": -81.74957728, "en2": -81.93147529, "defecttype": "adsorbate", "extension_factor": 0.9013051918331496, "supercell": 331, "dopant_chemical_potential": -1.6408387475, "eform": -0.6688331624999917, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 9a408cd5ef79a9b13e9d9b18869e7daa
username: fafb
key_value_pairs:
  {"name": "BiITe_Pb_ads1", "host": "BiITe", "dopant": "Pb", "site": "ads1", "depth": 1.9514413604238705, "conv1": -0.5085390000000001, "conv2": 1.45459, "en1": -93.91446724, "en2": -93.56546879, "defecttype": "adsorbate", "extension_factor": 1.02462044580693, "supercell": 331, "dopant_chemical_potential": -3.554778985, "eform": -2.444997444999997, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: b990437ce8896e690e65a725291f2723
username: fafb
key_value_pairs:
  {"name": "BiITe_Zn_ads5", "host": "BiITe", "dopant": "Zn", "site": "ads5", "depth": -1.1332763417805307, "conv1": 0.0790276999999999, "conv2": 0.507273, "en1": -90.83478022, "en2": -90.44315482, "defecttype": "adsorbate", "extension_factor": 0.9880672978826848, "supercell": 331, "dopant_chemical_potential": -1.09682738, "eform": -1.780635080000004, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: a14b806806915e49a5fd7fe146f75eaa
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Fe_ads2", "host": "Mo2CO2", "dopant": "Fe", "site": "ads2", "depth": 1.2766617672048035, "conv1": -0.00213819, "conv2": 5.2998e-05, "en1": -736.57923037, "en2": -736.58516065, "defecttype": "adsorbate", "extension_factor": 0.9721124594917911, "supercell": 441, "dopant_chemical_potential": -8.24112909, "eform": 0.9783987799999476, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: ec7108567988455b12a1d4c2e7e717de
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Cd_ads2", "host": "Nb4C3", "dopant": "Cd", "site": "ads2", "depth": 1.646224908605593, "conv1": -0.00231523, "conv2": -8.16329e-05, "en1": -1126.03760618, "en2": -1126.03520191, "defecttype": "adsorbate", "extension_factor": 0.9985348641955394, "supercell": 441, "dopant_chemical_potential": -0.76510757, "eform": -0.0721269600001598, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 48b1cce112d816782b936770dc1aac52
username: fafb
key_value_pairs:
  {"name": "C2H2_Fe_ads2", "host": "C2H2", "dopant": "Fe", "site": "ads2", "depth": 2.330774763707737, "conv1": -0.00489898, "conv2": -0.000324058, "en1": -412.60136385, "en2": -412.61042322, "defecttype": "adsorbate", "extension_factor": 1.3042611474177737, "supercell": 441, "dopant_chemical_potential": -8.24112909, "eform": 4.751889570000044, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 9251cbae3495de43bc6d25e81c80b8fa
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Fe_ads0", "host": "Ti2CO2", "dopant": "Fe", "site": "ads0", "depth": 1.7863677836979541, "conv1": -0.00331664, "conv2": -8.11671e-05, "en1": -724.09111709, "en2": -724.10332717, "defecttype": "adsorbate", "extension_factor": 0.9954537491062874, "supercell": 441, "dopant_chemical_potential": -8.24112909, "eform": -169.9168895499999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 5af01b3e495b997da26f187b80559cc1
username: fafb
key_value_pairs:
  {"name": "C2H2_Cd_int2", "host": "C2H2", "dopant": "Cd", "site": "int2", "depth": 3.0281593983542403, "conv1": -0.0304977, "conv2": 0.00027849, "en1": -395.87038781, "en2": -396.17926093, "defecttype": "adsorbate", "extension_factor": 3.1652399506980844, "supercell": 441, "dopant_chemical_potential": -0.76510757, "eform": 13.70703034000002, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: fd4ee349e221ff6f2f7d51122e3e514b
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Cd_int0", "host": "Ti2CO2", "dopant": "Cd", "site": "int0", "depth": 0.22418962628077205, "conv1": -0.00306973, "conv2": -0.000726944, "en1": -711.3056243999999, "en2": -711.35335412, "defecttype": "interstitial", "extension_factor": 1.433423996349956, "supercell": 441, "dopant_chemical_potential": -0.76510757, "eform": -164.64293801999992, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: a8842575c1a8545746300f312882b1cb
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_S_int1", "host": "Ti2CO2", "dopant": "S", "site": "int1", "depth": 0.16396146741486844, "conv1": -0.21304, "conv2": 0.0234397, "en1": -717.12640123, "en2": -717.43476433, "defecttype": "interstitial", "extension_factor": 1.1368439644916812, "supercell": 441, "dopant_chemical_potential": -3.50545684, "eform": -167.98399895999995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 83db49e4f17a5bd8194b4334e125589a
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Sr_ads2", "host": "Ti2CO2", "dopant": "Sr", "site": "ads2", "depth": 1.698300951160138, "conv1": -0.00407204, "conv2": -6.29903e-05, "en1": -723.82105463, "en2": -723.83725797, "defecttype": "adsorbate", "extension_factor": 0.9381942600636672, "supercell": 441, "dopant_chemical_potential": -1.6408387475, "eform": -176.25111069249996, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 6af1359386ae7bcb44d302e759dc943b
username: fafb
key_value_pairs:
  {"name": "C2H2_Sr_ads0", "host": "C2H2", "dopant": "Sr", "site": "ads0", "depth": 2.928989488302065, "conv1": -0.00758358, "conv2": -0.00320678, "en1": -409.18300748, "en2": -409.22369294, "defecttype": "adsorbate", "extension_factor": 1.0687004121763064, "supercell": 441, "dopant_chemical_potential": -1.6408387475, "eform": 1.5383295075000392, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 7d6c4b34ebf0807ff24e9fe0b9fdc0e8
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Sr_ads0", "host": "Mo2CO2", "dopant": "Sr", "site": "ads0", "depth": 1.9206283897387457, "conv1": -0.0192453, "conv2": -0.0616936, "en1": -733.09265085, "en2": -733.62795586, "defecttype": "adsorbate", "extension_factor": 0.9453783572376728, "supercell": 441, "dopant_chemical_potential": -1.6408387475, "eform": -2.66468677250006, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 1358bc9ddf6612c9696d81ac804a0f99
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Sr_int0", "host": "Nb4C3", "dopant": "Sr", "site": "int0", "depth": -0.2364104180552535, "conv1": -0.00038356, "conv2": -0.000414931, "en1": -1109.19910843, "en2": -1109.19805979, "defecttype": "interstitial", "extension_factor": 1.5320848538496123, "supercell": 441, "dopant_chemical_potential": -1.6408387475, "eform": 17.64074633750002, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 8, "converged": true}


unique_id: dde9e1dc1999de0d3599d436d4041f77
username: fafb
key_value_pairs:
  {"name": "CMo2O2_H_int1", "host": "Mo2CO2", "dopant": "H", "site": "int1", "depth": 0.4114227169525888, "conv1": -0.0175685, "conv2": 0.00943796, "en1": -733.24924071, "en2": -733.87529192, "defecttype": "interstitial", "extension_factor": 1.0788203062392898, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": -1.1574951825000124, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: bd2722f95bdba645b43d5ff055a3b233
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_N_ads1", "host": "Ti2CO2", "dopant": "N", "site": "ads1", "depth": 1.6798611819459683, "conv1": -0.00153634, "conv2": 0.000631039, "en1": -722.30442995, "en2": -722.32221082, "defecttype": "adsorbate", "extension_factor": 1.2247267653573892, "supercell": 441, "dopant_chemical_potential": -8.34141351, "eform": -168.03548877999995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: a2d3fe2c8816156b8a606842ff753d26
username: fafb
key_value_pairs:
  {"name": "CNb2O2_F_int1", "host": "Nb2CO2", "dopant": "F", "site": "int1", "depth": 0.7891809607221123, "conv1": 0.0329676999999999, "conv2": -0.00234091, "en1": -769.7348097, "en2": -770.11910664, "defecttype": "interstitial", "extension_factor": 1.159201165706908, "supercell": 441, "dopant_chemical_potential": -1.8299670325, "eform": -0.5591389375000597, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: fa39ca47d91a0a8c66051b542b29d2f9
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Os_ads0", "host": "Bi2I6", "dopant": "Os", "site": "ads0", "depth": 2.3214152820573073, "conv1": 1.20018, "conv2": -0.599074, "en1": -88.46576782, "en2": -89.6138892, "defecttype": "adsorbate", "extension_factor": 0.9833845713398508, "supercell": 221, "dopant_chemical_potential": -11.25578988, "eform": 5.050033340000004, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 5, "converged": false}


unique_id: 7fee2bc10c3443bf79b0e2d7a1ca7943
username: fafb
key_value_pairs:
  {"name": "BiITe_Ca_ads1", "host": "BiITe", "dopant": "Ca", "site": "ads1", "depth": 2.0836186501912617, "conv1": -0.3153559999999999, "conv2": -0.226417, "en1": -92.36890454, "en2": -92.88731049, "defecttype": "adsorbate", "extension_factor": 0.9876593133980256, "supercell": 331, "dopant_chemical_potential": -1.9296010675, "eform": -3.3920170625000043, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: c2df6281ade705cd0d8348db8db3579d
username: fafb
key_value_pairs:
  {"name": "As2_N_ads2", "host": "As2", "dopant": "N", "site": "ads2", "depth": 1.4590785640757546, "conv1": -0.0148743, "conv2": 0.000363514, "en1": -85.40282173, "en2": -85.93696346, "defecttype": "adsorbate", "extension_factor": 1.4460979588572211, "supercell": 331, "dopant_chemical_potential": -8.34141351, "eform": 2.0262534300000024, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 694ae42396055fa1aaee77f9d5dea98e
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ho_int3", "host": "Bi2I6", "dopant": "Ho", "site": "int3", "depth": 0.4461501704651533, "conv1": -2.33154, "conv2": 0.172981, "en1": -91.81829285, "en2": -90.19158561, "defecttype": "interstitial", "extension_factor": 1.1014494193249116, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: 7f76333e637fc8249e5079f74f0c7669
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Hg_ads0", "host": "Nb2CO2", "dopant": "Hg", "site": "ads0", "depth": 2.3705177688398247, "conv1": -0.00139851, "conv2": -0.00121583, "en1": -767.75052454, "en2": -767.74586491, "defecttype": "adsorbate", "extension_factor": 1.210887870647147, "supercell": 441, "dopant_chemical_potential": -0.183595435, "eform": 0.1677311949999582, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 5819d94deb6bbd950346ce0975dc3d1a
username: fafb
key_value_pairs:
  {"name": "BiITe_O_ads5", "host": "BiITe", "dopant": "O", "site": "ads5", "depth": -0.9644102290424879, "conv1": -1.31257, "conv2": -0.996082, "en1": -92.88996343, "en2": -93.05508458, "defecttype": "interstitial", "extension_factor": 1.0530788733502472, "supercell": 331, "dopant_chemical_potential": -4.953416425, "eform": -0.5359757949999988, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 2cf782bfe680d1007fa4d1b3049a5717
username: fafb
key_value_pairs:
  {"name": "BiITe_Te_ads5", "host": "BiITe", "dopant": "Te", "site": "ads5", "depth": 0.2210519311845809, "conv1": 0.4106899999999999, "conv2": 0.357753, "en1": -90.50080652, "en2": -90.53841609, "defecttype": "interstitial", "extension_factor": 1.0227860036833147, "supercell": 331, "dopant_chemical_potential": -3.14365439, "eform": 0.1709306600000015, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 6db4a2852f272514569b620d4a831755
username: fafb
key_value_pairs:
  {"name": "As2_Xe_ads1", "host": "As2", "dopant": "Xe", "site": "ads1", "depth": 5.232389574922135, "conv1": -0.00358398, "conv2": 0.00138257, "en1": -79.59392007, "en2": -79.60533559999999, "defecttype": "adsorbate", "extension_factor": 1.4590577767403723, "supercell": 331, "dopant_chemical_potential": -0.04017684, "eform": 0.0566446199999992, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 62411bfec9ab841bb7fb4eede090ee6d
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Lu_int0", "host": "Nb2CO2", "dopant": "Lu", "site": "int0", "depth": -0.04294510010158314, "conv1": -1.50881, "conv2": 0.0658763, "en1": -748.50667284, "en2": -751.22217829, "defecttype": "interstitial", "extension_factor": 3.9960785435138817, "supercell": 441, "dopant_chemical_potential": -4.452474715, "eform": 20.960297094999994, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 12, "converged": false}


unique_id: 2e723a16532f4da6240ffe55b49fc863
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Xe_ads0", "host": "Mo2CO2", "dopant": "Xe", "site": "ads0", "depth": 2.257930989618403, "conv1": 0.0336999, "conv2": -0.00391068, "en1": -729.28692412, "en2": -729.27294176, "defecttype": "adsorbate", "extension_factor": 1.1476623286130383, "supercell": 441, "dopant_chemical_potential": -0.04017684, "eform": 0.089665420000002, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: af505f468672615459147501b6e23108
username: fafb
key_value_pairs:
  {"name": "BiITe_Se_ads4", "host": "BiITe", "dopant": "Se", "site": "ads4", "depth": -1.6903263031989604, "conv1": -1.02169, "conv2": -0.6397579999999999, "en1": -91.19789536, "en2": -90.40797152, "defecttype": "adsorbate", "extension_factor": 1.0321971878589875, "supercell": 331, "dopant_chemical_potential": -3.5038482133333333, "eform": 0.6615690533333294, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: cc48708c51c19924f5d6f741fc126901
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Xe_int0", "host": "Nb4C3", "dopant": "Xe", "site": "int0", "depth": -0.0048315856408347934, "conv1": -0.0014935, "conv2": -0.000297506, "en1": -1099.99399818, "en2": -1100.00066735, "defecttype": "interstitial", "extension_factor": 1.5705229386769348, "supercell": 441, "dopant_chemical_potential": -0.04017684, "eform": 25.23747686999995, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 2e087550feeb33cad5be0a73ff01e738
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Xe_ads2", "host": "Ti2CO2", "dopant": "Xe", "site": "ads2", "depth": 2.2879156639979117, "conv1": -0.00350435, "conv2": -0.00132788, "en1": -719.10088968, "en2": -719.15627715, "defecttype": "adsorbate", "extension_factor": 1.240853449487896, "supercell": 441, "dopant_chemical_potential": -0.04017684, "eform": -173.17079178000003, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 9828b153c8ee73b3e4e78486c774fd2e
username: fafb
key_value_pairs:
  {"name": "C2H2_Xe_ads0", "host": "C2H2", "dopant": "Xe", "site": "ads0", "depth": 2.90551146545859, "conv1": -0.00644449, "conv2": -1.42204e-05, "en1": -409.01711504, "en2": -409.1136287, "defecttype": "adsorbate", "extension_factor": 1.1877099490909568, "supercell": 441, "dopant_chemical_potential": -0.04017684, "eform": 0.0477318400000248, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: c1dbfd4186b51dfd60479dd36edcde6d
username: fafb
key_value_pairs:
  {"name": "C2H2_Na_int1", "host": "C2H2", "dopant": "Na", "site": "int1", "depth": -0.21020133830424112, "conv1": -0.678439, "conv2": -8.16884, "en1": -335.23962307, "en2": -360.13591612, "defecttype": "interstitial", "extension_factor": 9.35485946463449, "supercell": 441, "dopant_chemical_potential": -1.3120441066666666, "eform": 50.297311686666696, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: 30455e9753869ba91df758d0b9b53484
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Na_ads1", "host": "Nb4C3", "dopant": "Na", "site": "ads1", "depth": 1.7760039624677102, "conv1": 0.793651, "conv2": 0.2298599999999999, "en1": -1131.60661709, "en2": -1132.73811245, "defecttype": "adsorbate", "extension_factor": 1.0012346984495666, "supercell": 441, "dopant_chemical_potential": -1.3120441066666666, "eform": -6.228100963333441, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 7a0c292af992dbc821c50106fe83c50a
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Na_int1", "host": "Mo2CO2", "dopant": "Na", "site": "int1", "depth": 0.8821844657374248, "conv1": 0.0106498, "conv2": -0.236553, "en1": -729.68614608, "en2": -732.23199065, "defecttype": "interstitial", "extension_factor": 1.1963687598327617, "supercell": 441, "dopant_chemical_potential": -1.3120441066666666, "eform": -1.597516203333294, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 46e686fc80d91026a7a33d1dbe1e57c4
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Mo_ads1", "host": "Bi2I6", "dopant": "Mo", "site": "ads1", "depth": 1.2930150074791207, "conv1": -0.6132479999999999, "conv2": -0.2322949999999999, "en1": -93.49496881, "en2": -95.24258129, "defecttype": "adsorbate", "extension_factor": 0.9820041882293062, "supercell": 221, "dopant_chemical_potential": -10.90733766, "eform": -0.9271109699999976, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: 84311fd08c1df3f8345a0398b0228c0f
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Li_ads2", "host": "Nb2CO2", "dopant": "Li", "site": "ads2", "depth": 1.4720408723884155, "conv1": -0.00355876, "conv2": -4.53009e-05, "en1": -771.36169194, "en2": -771.36742182, "defecttype": "adsorbate", "extension_factor": 0.988249019364472, "supercell": 441, "dopant_chemical_potential": -1.90645214, "eform": -1.7309690100000228, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 91e3b1df0ff8b57f9df4e11a29b38c72
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Pr_ads2", "host": "Nb2CO2", "dopant": "Pr", "site": "ads2", "depth": 2.876834356142065, "conv1": 0.175843, "conv2": -0.0054953, "en1": -768.78299097, "en2": -768.97445221, "defecttype": "adsorbate", "extension_factor": 1.4195915453674348, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": -3, "converged": false}


unique_id: 3fd8c579453468a973ab3491536ad9c3
username: fafb
key_value_pairs:
  {"name": "C2H2_C_int2", "host": "C2H2", "dopant": "C", "site": "int2", "depth": 0.4131185529113118, "conv1": -0.0232944, "conv2": -0.000381932, "en1": -410.4577814, "en2": -410.82104074, "defecttype": "interstitial", "extension_factor": 1.511448873085422, "supercell": 441, "dopant_chemical_potential": -9.2282470075, "eform": 7.528389967500018, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 76c6eaf0868ef5ee61816b1a6397a044
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Si_ads1", "host": "Nb4C3", "dopant": "Si", "site": "ads1", "depth": 1.5133010308619237, "conv1": -0.0041854, "conv2": -0.000454943, "en1": -1130.79302097, "en2": -1130.78918374, "defecttype": "adsorbate", "extension_factor": 0.9706972843033042, "supercell": 441, "dopant_chemical_potential": -5.420370725, "eform": -0.1708456350000897, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 8ec09ecf3277d841d6c5681eacb0295c
username: fafb
key_value_pairs:
  {"name": "CMo2O2_La_ads2", "host": "Mo2CO2", "dopant": "La", "site": "ads2", "depth": 1.491333180686277, "conv1": -0.05388, "conv2": -0.000208747, "en1": -740.97789588, "en2": -741.5615502, "defecttype": "adsorbate", "extension_factor": 0.9463374599621374, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 7a83cab02e88953fabc6683d01bfef1b
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Si_int1", "host": "Mo2CO2", "dopant": "Si", "site": "int1", "depth": 0.08640059890030227, "conv1": 98.0908, "conv2": 14.9078, "en1": -410.45204786, "en2": -577.90972967, "defecttype": "interstitial", "extension_factor": 19.17411331211293, "supercell": 441, "dopant_chemical_potential": -5.420370725, "eform": 156.8330713949999, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 11, "converged": false}


unique_id: d24fec2edb135ec6ec398f1664d378e0
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_La_ads0", "host": "Ti2CO2", "dopant": "La", "site": "ads0", "depth": 1.8066976811800735, "conv1": -0.504562, "conv2": -0.00434486, "en1": -724.10750337, "en2": -724.86022386, "defecttype": "adsorbate", "extension_factor": 0.9420648716402864, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 319c59f84943f19d5f31c42ea32d108e
username: fafb
key_value_pairs:
  {"name": "C2H2_Si_int1", "host": "C2H2", "dopant": "Si", "site": "int1", "depth": -2.3986005839581113, "conv1": -1.43146, "conv2": -0.00478356, "en1": -404.22217975, "en2": -410.18989197, "defecttype": "adsorbate", "extension_factor": 1.7560388559737878, "supercell": 441, "dopant_chemical_potential": -5.420370725, "eform": 4.351662454999998, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: b982b9f799547289c05b1758749f0563
username: fafb
key_value_pairs:
  {"name": "C2H2_La_ads2", "host": "C2H2", "dopant": "La", "site": "ads2", "depth": 2.678396924885367, "conv1": -0.00497685, "conv2": -0.00494028, "en1": -409.78380846, "en2": -409.78118582, "defecttype": "adsorbate", "extension_factor": 1.0828322650754654, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 5c3e03a54937695a0bcb86716b2d71c6
username: fafb
key_value_pairs:
  {"name": "As2_Rb_ads1", "host": "As2", "dopant": "Rb", "site": "ads1", "depth": 4.9772391369398825, "conv1": -0.00259555, "conv2": -0.00127571, "en1": -81.22740572, "en2": -81.28454779, "defecttype": "adsorbate", "extension_factor": 0.9971724350733664, "supercell": 331, "dopant_chemical_potential": -0.933634225, "eform": -0.7291101850000019, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 2e5bb568a7f61771988d4b077aa53313
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Sm_int0", "host": "Ti2CO2", "dopant": "Sm", "site": "int0", "depth": 0.07328471423608621, "conv1": -0.7452840000000001, "conv2": 0.18155, "en1": -709.97383886, "en2": -710.7274313999999, "defecttype": "interstitial", "extension_factor": 1.9280784499113643, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": -5, "converged": false}


unique_id: b1b0ec713d2315362beec6423596ce64
username: fafb
key_value_pairs:
  {"name": "C2H2_Sm_int2", "host": "C2H2", "dopant": "Sm", "site": "int2", "depth": 2.7945658604460943, "conv1": -0.886534, "conv2": 0.0126494, "en1": -392.75832208, "en2": -396.5887724, "defecttype": "adsorbate", "extension_factor": 3.903315548170857, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": -2, "converged": false}


unique_id: 9dc4884a2af1ccba18c3a09d693cc052
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Sm_ads2", "host": "Nb4C3", "dopant": "Sm", "site": "ads2", "depth": 1.6525136096218291, "conv1": -0.0025656, "conv2": 9.70536e-05, "en1": -1129.632774, "en2": -1129.63575706, "defecttype": "adsorbate", "extension_factor": 0.9375665310234972, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 28c9357f7159e3236f529def0b87df05
username: fafb
key_value_pairs:
  {"name": "Bi2I6_H_ads0", "host": "Bi2I6", "dopant": "H", "site": "ads0", "depth": 1.847575109584993, "conv1": -0.361325, "conv2": 0.385155, "en1": -87.14409119, "en2": -86.99993961, "defecttype": "adsorbate", "extension_factor": 1.0114110033543418, "supercell": 221, "dopant_chemical_potential": -3.3953663975, "eform": -0.1964405524999914, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 18f703a148ce073f4773e13c43cb7522
username: fafb
key_value_pairs:
  {"name": "As2_Ag_ads0", "host": "As2", "dopant": "Ag", "site": "ads0", "depth": 4.658349573586274, "conv1": 0.00217104, "conv2": -0.0260935, "en1": -80.51989344, "en2": -80.59268948, "defecttype": "adsorbate", "extension_factor": 0.9566919216285366, "supercell": 331, "dopant_chemical_potential": -2.7174974175, "eform": 1.7466113174999989, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 76c710ed31e58aebeac7a4604b05e08d
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ga_int0", "host": "Nb2CO2", "dopant": "Ga", "site": "int0", "depth": 0.0019185437101422215, "conv1": -0.0089918999999999, "conv2": 0.000670746, "en1": -760.67782923, "en2": -760.72071806, "defecttype": "interstitial", "extension_factor": 1.3481482586144578, "supercell": 441, "dopant_chemical_potential": -2.92144759375, "eform": 9.930730203750011, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 5854035687fada831487df623c5b9dc0
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Tl_ads1", "host": "Nb4C3", "dopant": "Tl", "site": "ads1", "depth": 1.6881582337412824, "conv1": -0.00294003, "conv2": -4.35819e-05, "en1": -1127.59132198, "en2": -1127.59005463, "defecttype": "adsorbate", "extension_factor": 0.9954199727741072, "supercell": 441, "dopant_chemical_potential": -2.229339995, "eform": -0.1627472550000313, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 37410dbbfa59c103a268a9faab716fad
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Tl_int1", "host": "Mo2CO2", "dopant": "Tl", "site": "int1", "depth": 0.5446295009893806, "conv1": -0.190542, "conv2": -0.747458, "en1": -715.78698949, "en2": -721.36576683, "defecttype": "interstitial", "extension_factor": 2.0101089621239474, "supercell": 441, "dopant_chemical_potential": -2.229339995, "eform": 10.186003505, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 6a272984b948754b3d181d3b064213a5
username: fafb
key_value_pairs:
  {"name": "C2H2_Tl_int1", "host": "C2H2", "dopant": "Tl", "site": "int1", "depth": -2.9871865427664472, "conv1": 0.284983, "conv2": -0.109598, "en1": -386.44434552, "en2": -390.24687652, "defecttype": "adsorbate", "extension_factor": 3.7728189500701808, "supercell": 441, "dopant_chemical_potential": -2.229339995, "eform": 21.103647175000017, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: f819fb0d179590f79b5f126b967e0ced
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Pb_ads0", "host": "Bi2I6", "dopant": "Pb", "site": "ads0", "depth": 2.476714367446692, "conv1": -0.2377909999999999, "conv2": -0.521358, "en1": -87.96588111, "en2": -88.20191287, "defecttype": "adsorbate", "extension_factor": 0.998227898566508, "supercell": 221, "dopant_chemical_potential": -3.554778985, "eform": -1.2390012249999942, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 5d010c9918b33199a16793b3c27dc21d
username: fafb
key_value_pairs:
  {"name": "As2_W_int1", "host": "As2", "dopant": "W", "site": "int1", "depth": 0.0017274076344284235, "conv1": -0.00379558, "conv2": -6.45248e-05, "en1": -88.11347494, "en2": -88.1615172, "defecttype": "interstitial", "extension_factor": 1.2231865441571088, "supercell": 331, "dopant_chemical_potential": -12.932701305, "eform": 4.392987484999997, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 7fa6ded82439f2513c37772847b18ebb
username: fafb
key_value_pairs:
  {"name": "Bi2I6_I_ads2", "host": "Bi2I6", "dopant": "I", "site": "ads2", "depth": 0.8047823419130451, "conv1": -0.434226, "conv2": 0.225392, "en1": -85.45559747, "en2": -85.22484052, "defecttype": "interstitial", "extension_factor": 1.031027013403846, "supercell": 221, "dopant_chemical_potential": -1.522929255, "eform": -0.293778604999994, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 4d95070fde2e99bf547106c5146e2604
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Tm_ads0", "host": "Bi2I6", "dopant": "Tm", "site": "ads0", "depth": 2.337092218824073, "conv1": -1.67639, "conv2": -0.999919, "en1": -92.27908864, "en2": -91.42955338, "defecttype": "adsorbate", "extension_factor": 0.9714292227346844, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: fbab7a515be9dfa9f6b0d2787ac8c758
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Bi_ads0", "host": "Ti2CO2", "dopant": "Bi", "site": "ads0", "depth": 1.9239472766383818, "conv1": -0.00340143, "conv2": -4.31042e-05, "en1": -721.2480759, "en2": -721.25751659, "defecttype": "adsorbate", "extension_factor": 1.0163954086451037, "supercell": 441, "dopant_chemical_potential": -3.8828783716666666, "eform": -171.42932968833333, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 8852403d8b881699e7d50a2521e3b3f1
username: fafb
key_value_pairs:
  {"name": "C2H2_Bi_ads2", "host": "C2H2", "dopant": "Bi", "site": "ads2", "depth": 2.5840564189817874, "conv1": -0.0152173, "conv2": -0.0008551689999999, "en1": -410.36516653, "en2": -410.50097419, "defecttype": "adsorbate", "extension_factor": 1.3306702336597989, "supercell": 441, "dopant_chemical_potential": -3.8828783716666666, "eform": 2.5030878816666617, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 8c6860dbdb0e731e17166938456ff913
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Bi_ads2", "host": "Mo2CO2", "dopant": "Bi", "site": "ads2", "depth": 1.61342251584352, "conv1": 7.34722, "conv2": -1.30592, "en1": -736.43839692, "en2": -742.05356072, "defecttype": "adsorbate", "extension_factor": 1.0507587018200877, "supercell": 441, "dopant_chemical_potential": -3.8828783716666666, "eform": -8.8482520083333, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 3a539fdec4f8f702c890256cad5913e9
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Eu_ads1", "host": "Nb4C3", "dopant": "Eu", "site": "ads1", "depth": 1.7110068210026785, "conv1": -0.00296985, "conv2": -7.54101e-05, "en1": -1127.56519099, "en2": -1127.62270182, "defecttype": "adsorbate", "extension_factor": 0.9495345567083224, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 65d5ae3165e78f49e782693321a065f1
username: fafb
key_value_pairs:
  {"name": "BiITe_Sn_ads0", "host": "BiITe", "dopant": "Sn", "site": "ads0", "depth": 2.4182775509183396, "conv1": -0.326294, "conv2": -0.361718, "en1": -92.01349185, "en2": -91.95539727, "defecttype": "adsorbate", "extension_factor": 1.0028049940527026, "supercell": 331, "dopant_chemical_potential": -3.846099155, "eform": -0.5436057550000061, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 2a03365903b3a335cd206d32e4cec52d
username: fafb
key_value_pairs:
  {"name": "C2H2_Ag_ads1", "host": "C2H2", "dopant": "Ag", "site": "ads1", "depth": 2.3126719067557295, "conv1": -0.00570835, "conv2": -0.00106113, "en1": -409.37774796, "en2": -409.41357509, "defecttype": "adsorbate", "extension_factor": 1.2255250942881668, "supercell": 441, "dopant_chemical_potential": -2.7174974175, "eform": 2.4251060275000227, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 1f0e6f30f8ea8e8c4c4fc8c0fefa2266
username: fafb
key_value_pairs:
  {"name": "BiITe_Ce_ads2", "host": "BiITe", "dopant": "Ce", "site": "ads2", "depth": 1.9754996067798984, "conv1": -0.639763, "conv2": 0.720083, "en1": -98.43495113, "en2": -97.9604122, "defecttype": "adsorbate", "extension_factor": 0.9619848680795204, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 3efc750b08236b839011538acf1959c7
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ag_ads1", "host": "Mo2CO2", "dopant": "Ag", "site": "ads1", "depth": 1.7740031828886393, "conv1": -0.0132929, "conv2": -0.00242856, "en1": -730.72133847, "en2": -730.7206216, "defecttype": "adsorbate", "extension_factor": 1.0177980789597725, "supercell": 441, "dopant_chemical_potential": -2.7174974175, "eform": 1.3193061575000242, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: ba892a9bdf9eb2c371241a7c8ca61e9a
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Rb_ads0", "host": "Mo2CO2", "dopant": "Rb", "site": "ads0", "depth": 2.141906229675956, "conv1": -0.00372484, "conv2": 0.0032632, "en1": -732.81223989, "en2": -732.80098267, "defecttype": "adsorbate", "extension_factor": 0.9770839511796668, "supercell": 441, "dopant_chemical_potential": -0.933634225, "eform": -2.5449181050000704, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 68ad3185cca8e80d949d266d246ab8f0
username: fafb
key_value_pairs:
  {"name": "C2H2_Rb_ads0", "host": "C2H2", "dopant": "Rb", "site": "ads0", "depth": 2.9628083392202127, "conv1": -0.0024475, "conv2": -0.00202061, "en1": -409.35643891, "en2": -409.41964776, "defecttype": "adsorbate", "extension_factor": 1.0069174473708258, "supercell": 441, "dopant_chemical_potential": -0.933634225, "eform": 0.6351701650000421, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 235f056034e1249caf0783b4cd6526af
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Rb_ads2", "host": "Ti2CO2", "dopant": "Rb", "site": "ads2", "depth": 2.0117167387212262, "conv1": -0.00489969, "conv2": -0.000516826, "en1": -722.38679741, "en2": -722.42311683, "defecttype": "adsorbate", "extension_factor": 0.988296716092933, "supercell": 441, "dopant_chemical_potential": -0.933634225, "eform": -175.544174075, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 948371c36ecd21d1315971417d23f24f
username: fafb
key_value_pairs:
  {"name": "BiITe_Cl_ads4", "host": "BiITe", "dopant": "Cl", "site": "ads4", "depth": -1.4388866145827337, "conv1": 0.37639, "conv2": 0.634914, "en1": -89.00496740000001, "en2": -90.05781283, "defecttype": "adsorbate", "extension_factor": 1.021176396169326, "supercell": 331, "dopant_chemical_potential": -1.84984151, "eform": -0.6422789600000032, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: c614a52f083e5df148eaca4cf2e7f386
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Er_int0", "host": "Ti2CO2", "dopant": "Er", "site": "int0", "depth": 0.005323731861973146, "conv1": -0.00498459, "conv2": -6.55768e-05, "en1": -718.67858404, "en2": -718.71314478, "defecttype": "interstitial", "extension_factor": 1.4391125141908288, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 7e9efb8bb24b8826578fb0c11ae5ee1c
username: fafb
key_value_pairs:
  {"name": "C2H2_Er_int2", "host": "C2H2", "dopant": "Er", "site": "int2", "depth": 2.397908192434077, "conv1": -0.0397075999999999, "conv2": -0.914797, "en1": -385.29978216, "en2": -388.88364128, "defecttype": "adsorbate", "extension_factor": 2.83864954014758, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: cf992e9e14cf2d7c96e6fa6f2a217543
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Er_ads2", "host": "Nb4C3", "dopant": "Er", "site": "ads2", "depth": 1.6344907191007536, "conv1": -0.00234521, "conv2": -6.02674e-05, "en1": -1129.2232990999998, "en2": -1129.22235077, "defecttype": "adsorbate", "extension_factor": 0.9405013526365592, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 9, "converged": true}


unique_id: 830aeb44031034385a9f73fc01ddc4cc
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Pm_int0", "host": "Nb2CO2", "dopant": "Pm", "site": "int0", "depth": 0.020864821812976084, "conv1": 5.01946e-05, "conv2": 0.0002148609999999, "en1": -749.76149116, "en2": -749.77119211, "defecttype": "interstitial", "extension_factor": 2.9502767988590537, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 11, "converged": true}


unique_id: e8cb66d4826512fc06a8b533c1fdfa42
username: fafb
key_value_pairs:
  {"name": "BiITe_B_ads0", "host": "BiITe", "dopant": "B", "site": "ads0", "depth": 2.1307560955697062, "conv1": 0.0120885, "conv2": -1.13151, "en1": -91.15063208, "en2": -92.06044612, "defecttype": "adsorbate", "extension_factor": 1.0033504676563585, "supercell": 331, "dopant_chemical_potential": -6.7059564875, "eform": 2.211202727500005, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": true}


unique_id: ace6e0c671239872da4bcf92da7a45a4
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Zr_ads1", "host": "Nb2CO2", "dopant": "Zr", "site": "ads1", "depth": 2.460359760325041, "conv1": -0.0301812, "conv2": 0.00332537, "en1": -770.84169636, "en2": -770.91052646, "defecttype": "adsorbate", "extension_factor": 1.2340877363987113, "supercell": 441, "dopant_chemical_potential": -8.521698665, "eform": 5.3411728749999545, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 651beab79e07e1f586a79198789e2556
username: fafb
key_value_pairs:
  {"name": "BiITe_Mo_ads0", "host": "BiITe", "dopant": "Mo", "site": "ads0", "depth": 2.2756611705768957, "conv1": 0.8769899999999999, "conv2": -0.36911, "en1": -94.84054467, "en2": -95.82044189, "defecttype": "adsorbate", "extension_factor": 0.9774751759758454, "supercell": 331, "dopant_chemical_potential": -10.90733766, "eform": 2.6525881300000016, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -4, "converged": false}


unique_id: 7303436e2fbfcceb569707b8ae89e73e
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Tb_int0", "host": "Nb2CO2", "dopant": "Tb", "site": "int0", "depth": 0.1290719586518122, "conv1": -0.0876398, "conv2": -0.0235337, "en1": -751.0715876, "en2": -751.25653535, "defecttype": "interstitial", "extension_factor": 2.460356902766553, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 89e84b06b3115b85c14b5ccedd0b7e83
username: fafb
key_value_pairs:
  {"name": "C2H2_Nb_int1", "host": "C2H2", "dopant": "Nb", "site": "int1", "depth": -2.3966523701221, "conv1": -0.027783, "conv2": -0.0278175999999999, "en1": -401.20591126, "en2": -401.97032778, "defecttype": "adsorbate", "extension_factor": 2.5285318838371067, "supercell": 441, "dopant_chemical_potential": -10.22726841, "eform": 17.378124330000027, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 532cfc42ffd2a78c19c59f900251ae44
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Nb_int1", "host": "Mo2CO2", "dopant": "Nb", "site": "int1", "depth": -0.07692568546835986, "conv1": -0.21608, "conv2": -0.129058, "en1": -729.36641844, "en2": -731.55834629, "defecttype": "interstitial", "extension_factor": 1.5348097750215508, "supercell": 441, "dopant_chemical_potential": -10.22726841, "eform": 7.991352459999952, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": -3, "converged": false}


unique_id: 86127452670ae0da239f71caa7366324
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Nb_ads1", "host": "Nb4C3", "dopant": "Nb", "site": "ads1", "depth": 0.1182698054872351, "conv1": -0.00384849, "conv2": -0.00132229, "en1": -1133.12173933, "en2": -1133.09985021, "defecttype": "interstitial", "extension_factor": 0.9257662393998372, "supercell": 441, "dopant_chemical_potential": -10.22726841, "eform": 2.3253855799997964, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 2ca5e3954c2634064bc89553e6826319
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_K_ads0", "host": "Ti2CO2", "dopant": "K", "site": "ads0", "depth": 2.1042210855757526, "conv1": -0.0045603, "conv2": -0.00013308, "en1": -722.11871269, "en2": -722.1348626, "defecttype": "adsorbate", "extension_factor": 0.9856690518577904, "supercell": 441, "dopant_chemical_potential": -1.04398594, "eform": -175.14556813, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 6e548fd5ca8e31a771d68dedd6b375b0
username: fafb
key_value_pairs:
  {"name": "CNb2O2_C_int0", "host": "Nb2CO2", "dopant": "C", "site": "int0", "depth": 0.500014793492124, "conv1": -0.00435377, "conv2": -4.25324e-05, "en1": -772.72629259, "en2": -772.72718274, "defecttype": "interstitial", "extension_factor": 1.0805442205113671, "supercell": 441, "dopant_chemical_potential": -9.2282470075, "eform": 4.231064937499991, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: c532a301e18a96e78f1949f7bec9be20
username: fafb
key_value_pairs:
  {"name": "BiITe_Os_ads1", "host": "BiITe", "dopant": "Os", "site": "ads1", "depth": 1.6440651415393872, "conv1": 2.47182, "conv2": 1.40921, "en1": -94.36740166, "en2": -94.90534174, "defecttype": "adsorbate", "extension_factor": 0.957998659048984, "supercell": 331, "dopant_chemical_potential": -11.25578988, "eform": 3.916140500000002, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 4, "converged": false}


unique_id: b5a640658b7dbdf9838d9db7ed9252cb
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Pd_ads2", "host": "Nb4C3", "dopant": "Pd", "site": "ads2", "depth": 1.525364726079062, "conv1": -0.000734193, "conv2": -6.96025e-05, "en1": -1130.75173558, "en2": -1130.7400574, "defecttype": "adsorbate", "extension_factor": 0.9574863713930524, "supercell": 441, "dopant_chemical_potential": -5.223210975, "eform": -0.31887904500016, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: d2b43dc5ce52eb662bd0d93d97cd420e
username: fafb
key_value_pairs:
  {"name": "BiITe_Mn_ads2", "host": "BiITe", "dopant": "Mn", "site": "ads2", "depth": 1.4048397494899196, "conv1": 0.823174, "conv2": 1.07972, "en1": -97.60871986, "en2": -96.50360885, "defecttype": "adsorbate", "extension_factor": 0.9837215311514688, "supercell": 331, "dopant_chemical_potential": -8.9133661725, "eform": -0.0245503175000063, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 875debe01302ae2e4d6bdbd364bba0c2
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_V_int0", "host": "Ti2CO2", "dopant": "V", "site": "int0", "depth": 0.019276745876434104, "conv1": -0.0087879999999999, "conv2": -0.000278497, "en1": -725.98599721, "en2": -726.00720208, "defecttype": "interstitial", "extension_factor": 1.1352934332487472, "supercell": 441, "dopant_chemical_potential": -8.99443121, "eform": -171.0674623399999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: fab9e8571337834c1472ead5e59e0d24
username: fafb
key_value_pairs:
  {"name": "C2H2_Pd_int2", "host": "C2H2", "dopant": "Pd", "site": "int2", "depth": 1.2200281700823916, "conv1": -3.05077, "conv2": -0.589869, "en1": -327.9723385, "en2": -359.73846809, "defecttype": "adsorbate", "extension_factor": 2.4645913602915708, "supercell": 441, "dopant_chemical_potential": -5.223210975, "eform": 54.60592658499999, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 6, "converged": false}


unique_id: 7680a1a410c24a0f43332115d1c846b6
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ca_ads0", "host": "Bi2I6", "dopant": "Ca", "site": "ads0", "depth": 2.5186091163047752, "conv1": 0.60022, "conv2": -0.21673, "en1": -87.7271308, "en2": -88.84082738, "defecttype": "adsorbate", "extension_factor": 0.9941581026543528, "supercell": 221, "dopant_chemical_potential": -1.9296010675, "eform": -3.5030936524999863, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: a2c84f311cc846814483a0b911f1fc66
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Pd_int0", "host": "Ti2CO2", "dopant": "Pd", "site": "int0", "depth": 0.08000379329795128, "conv1": -0.00434749, "conv2": -0.000810798, "en1": -716.12703667, "en2": -716.14809591, "defecttype": "interstitial", "extension_factor": 1.4255262766851933, "supercell": 441, "dopant_chemical_potential": -5.223210975, "eform": -164.97957640500005, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: ba972ad4be81a73d00d7db9fd1d29f20
username: fafb
key_value_pairs:
  {"name": "CMo2O2_P_ads0", "host": "Mo2CO2", "dopant": "P", "site": "ads0", "depth": 1.6815012404845533, "conv1": -0.00841608, "conv2": 0.0233778, "en1": -733.04358643, "en2": -733.29148765, "defecttype": "adsorbate", "extension_factor": 1.018621556616232, "supercell": 441, "dopant_chemical_potential": -5.37555892, "eform": 1.4065016099999603, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: bdee9a00181ae81cd1038ab0e8eedc6b
username: fafb
key_value_pairs:
  {"name": "BiITe_Ti_ads2", "host": "BiITe", "dopant": "Ti", "site": "ads2", "depth": 1.6088728461982582, "conv1": 0.323975, "conv2": 0.964194, "en1": -99.10140368, "en2": -98.64911397, "defecttype": "adsorbate", "extension_factor": 0.978479014378308, "supercell": 331, "dopant_chemical_potential": -7.834724325, "eform": -3.2486972850000018, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 2d1dc737ea1d58ba9f91e7630ead52f7
username: fafb
key_value_pairs:
  {"name": "As2_Re_ads2", "host": "As2", "dopant": "Re", "site": "ads2", "depth": 2.3709237197486512, "conv1": 0.000275902, "conv2": -0.0241220999999999, "en1": -86.92526666, "en2": -86.93318008, "defecttype": "adsorbate", "extension_factor": 0.8784580363197364, "supercell": 331, "dopant_chemical_potential": -12.42760037, "eform": 5.1162236700000046, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: cd2eec934229e0c93652b8233ef6e792
username: fafb
key_value_pairs:
  {"name": "BiITe_C_ads1", "host": "BiITe", "dopant": "C", "site": "ads1", "depth": 0.9724723577501481, "conv1": -1.50345, "conv2": 0.166593, "en1": -95.44963182, "en2": -95.01183226, "defecttype": "interstitial", "extension_factor": 1.012519549534207, "supercell": 331, "dopant_chemical_potential": -9.2282470075, "eform": 1.7821071074999946, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: ec2593d8ab2c982950bcd92d62f442c1
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ca_ads0", "host": "Nb4C3", "dopant": "Ca", "site": "ads0", "depth": 1.7262150361113278, "conv1": -0.00314662, "conv2": -8.478649999999999e-05, "en1": -1127.372508, "en2": -1127.3728105, "defecttype": "adsorbate", "extension_factor": 0.9454991450417468, "supercell": 441, "dopant_chemical_potential": -1.9296010675, "eform": -0.2452420525001051, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: aaf57eb0c7d4329fdbd8b3f82912cfc9
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ca_int0", "host": "Mo2CO2", "dopant": "Ca", "site": "int0", "depth": -0.0081071742845205, "conv1": 0.00745019, "conv2": 0.0184102, "en1": -718.48464993, "en2": -718.54023798, "defecttype": "interstitial", "extension_factor": 2.7136012555745266, "supercell": 441, "dopant_chemical_potential": -1.9296010675, "eform": 12.711793427499956, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 13, "converged": true}


unique_id: 7fe000c5cf2ae7ba1a0c0ed5f5dc0baa
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Pd_ads2", "host": "Bi2I6", "dopant": "Pd", "site": "ads2", "depth": 1.3470838392784261, "conv1": 0.378963, "conv2": -0.104199, "en1": -88.39580563, "en2": -90.13214447, "defecttype": "adsorbate", "extension_factor": 0.9875888916779478, "supercell": 221, "dopant_chemical_potential": -5.223210975, "eform": -1.5008008349999935, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: c1845c21ef776e46f0e27d4d7df76e87
username: fafb
key_value_pairs:
  {"name": "C2H2_Ca_int0", "host": "C2H2", "dopant": "Ca", "site": "int0", "depth": -0.018682654867950822, "conv1": -12.1588, "conv2": -0.465954, "en1": -375.00233077, "en2": -393.57354366, "defecttype": "interstitial", "extension_factor": 1.2322311305099285, "supercell": 441, "dopant_chemical_potential": -1.9296010675, "eform": 17.477241107500028, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 7416fa40240004b1ad7d9eed1072b2e2
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Nb_ads1", "host": "Bi2I6", "dopant": "Nb", "site": "ads1", "depth": 1.4651009516221927, "conv1": 0.700275, "conv2": -1.72409, "en1": -102.40723972, "en2": -103.1590441, "defecttype": "adsorbate", "extension_factor": 0.9926863423754948, "supercell": 221, "dopant_chemical_potential": -10.22726841, "eform": -9.523643029999995, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -3, "converged": false}


unique_id: b59b31512590560c9f81be9476810e34
username: fafb
key_value_pairs:
  {"name": "As2_P_int1", "host": "As2", "dopant": "P", "site": "int1", "depth": 0.0004257912057333025, "conv1": -0.00259272, "conv2": -0.000729316, "en1": -82.31042395, "en2": -82.27170484, "defecttype": "interstitial", "extension_factor": 1.1184948116633782, "supercell": 331, "dopant_chemical_potential": -5.37555892, "eform": 2.7256574600000043, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 25fcac7ad0dbdf9eab3b0a224a6413e4
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Cu_ads2", "host": "Nb2CO2", "dopant": "Cu", "site": "ads2", "depth": 1.4671562926064243, "conv1": -0.00330749, "conv2": -8.456540000000002e-05, "en1": -769.40159007, "en2": -769.40575771, "defecttype": "adsorbate", "extension_factor": 0.9861624133609684, "supercell": 441, "dopant_chemical_potential": -3.7298232125, "eform": 2.054066172499992, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: c011ec5ff95809ef8870fdcc81612835
username: fafb
key_value_pairs:
  {"name": "BiITe_Na_ads0", "host": "BiITe", "dopant": "Na", "site": "ads0", "depth": 2.517600629553085, "conv1": 0.377021, "conv2": 0.376196, "en1": -90.32706803, "en2": -90.72711996, "defecttype": "adsorbate", "extension_factor": 0.99470711291678, "supercell": 331, "dopant_chemical_potential": -1.3120441066666666, "eform": -1.8493834933333293, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 2fba785749ddaa5f56b81e0ac7e4b094
username: fafb
key_value_pairs:
  {"name": "BiITe_Xe_int1", "host": "BiITe", "dopant": "Xe", "site": "int1", "depth": -0.06828983776242487, "conv1": -0.0111293, "conv2": -0.00228277, "en1": -81.75746607, "en2": -81.7867657, "defecttype": "interstitial", "extension_factor": 1.547190611033345, "supercell": 331, "dopant_chemical_potential": -0.04017684, "eform": 5.819103499999996, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": true}


unique_id: 8119160dc0dadf9aa7fba145a1902113
username: fafb
key_value_pairs:
  {"name": "Bi2I6_N_ads2", "host": "Bi2I6", "dopant": "N", "site": "ads2", "depth": 0.9396755579268455, "conv1": 0.556229, "conv2": -0.254483, "en1": -90.39437208, "en2": -90.04918911, "defecttype": "interstitial", "extension_factor": 1.0490204414759283, "supercell": 221, "dopant_chemical_potential": -8.34141351, "eform": 1.7003570600000069, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: d786b3b0b282bada9c4c7b7030ffa37b
username: fafb
key_value_pairs:
  {"name": "Bi2I6_S_int2", "host": "Bi2I6", "dopant": "S", "site": "int2", "depth": -0.25007780710800437, "conv1": -0.291733, "conv2": -0.65398, "en1": -88.15189278, "en2": -88.8698145, "defecttype": "interstitial", "extension_factor": 1.0395762463054528, "supercell": 221, "dopant_chemical_potential": -3.50545684, "eform": -1.9562249999999968, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: f440b027e03aa16f71edbac129c48d7a
username: fafb
key_value_pairs:
  {"name": "BiITe_Si_ads0", "host": "BiITe", "dopant": "Si", "site": "ads0", "depth": 2.2212907931815575, "conv1": 0.817952, "conv2": 0.791473, "en1": -91.24432345, "en2": -91.85367559, "defecttype": "adsorbate", "extension_factor": 1.0073989251221809, "supercell": 331, "dopant_chemical_potential": -5.420370725, "eform": 1.132387495000005, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: db8e5d5677f3343957532d660b770383
username: fafb
key_value_pairs:
  {"name": "BiITe_La_int3", "host": "BiITe", "dopant": "La", "site": "int3", "depth": 0.6203420747550229, "conv1": 0.8232459999999999, "conv2": -0.305007, "en1": -96.83810798, "en2": -98.78261208, "defecttype": "interstitial", "extension_factor": 1.0783025323277795, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: f46a250b1f0a71966a547da796d3d131
username: fafb
key_value_pairs:
  {"name": "As2_Ca_int1", "host": "As2", "dopant": "Ca", "site": "int1", "depth": -0.012054017759994554, "conv1": -0.0144406, "conv2": 0.00115881, "en1": -78.42750119, "en2": -78.46141138, "defecttype": "interstitial", "extension_factor": 1.2547889754252668, "supercell": 331, "dopant_chemical_potential": -1.9296010675, "eform": 3.089993067500002, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 88e7417e853764f570d0ac11d471dc21
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Er_ads2", "host": "Bi2I6", "dopant": "Er", "site": "ads2", "depth": 1.617016749415575, "conv1": 0.000807514, "conv2": -0.0120252, "en1": -86.02046108, "en2": -86.06974933, "defecttype": "adsorbate", "extension_factor": 0.9592914235692616, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": true}


unique_id: 1ff223a467accf3713dafb0db4f597f3
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Sc_int0", "host": "Nb2CO2", "dopant": "Sc", "site": "int0", "depth": 0.038623049785102045, "conv1": -0.00348187, "conv2": -0.00262408, "en1": -765.65199538, "en2": -765.65505373, "defecttype": "interstitial", "extension_factor": 1.3164043628616144, "supercell": 441, "dopant_chemical_potential": -6.249091255, "eform": 8.324038195000018, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 4c9ae40074968b2e1591f1746f04e3bf
username: fafb
key_value_pairs:
  {"name": "CNb2O2_B_int1", "host": "Nb2CO2", "dopant": "B", "site": "int1", "depth": 0.49160870784655614, "conv1": -0.0319539, "conv2": -0.000558726, "en1": -769.69700915, "en2": -769.71697534, "defecttype": "interstitial", "extension_factor": 1.0444082038480853, "supercell": 441, "dopant_chemical_potential": -6.7059564875, "eform": 4.718981817500005, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 4845b443724a599a16c48462e2cab3b4
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Cs_int4", "host": "Bi2I6", "dopant": "Cs", "site": "int4", "depth": -0.0025157724165057304, "conv1": -0.0595932, "conv2": 0.197982, "en1": -87.97095441, "en2": -87.89833129, "defecttype": "interstitial", "extension_factor": 1.1127073997642662, "supercell": 221, "dopant_chemical_potential": -0.847900625, "eform": -3.6422980049999953, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 963e415102fc6e45880c46eb9b8af8da
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Re_int3", "host": "Bi2I6", "dopant": "Re", "site": "int3", "depth": 0.42156730231201883, "conv1": -0.00571932, "conv2": -0.0793922, "en1": -90.1401152, "en2": -90.82067596, "defecttype": "interstitial", "extension_factor": 1.0646762263521634, "supercell": 221, "dopant_chemical_potential": -12.42760037, "eform": 5.015057070000005, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 3, "converged": true}


unique_id: aa330a99ed5c87597d7677e39ee7a67a
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ag_int1", "host": "Bi2I6", "dopant": "Ag", "site": "int1", "depth": -0.009810333702627433, "conv1": 0.353428, "conv2": -0.703965, "en1": -87.31949147, "en2": -87.17948307, "defecttype": "interstitial", "extension_factor": 1.1202404652566225, "supercell": 221, "dopant_chemical_potential": -2.7174974175, "eform": -1.0538529924999964, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: bfd5f9ad6cee71b340e5bf226796c27d
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Bi_int2", "host": "Bi2I6", "dopant": "Bi", "site": "int2", "depth": 0.9808544364597016, "conv1": -1.16641, "conv2": 0.866151, "en1": -91.83314966, "en2": -91.21803898, "defecttype": "interstitial", "extension_factor": 1.0944817702009078, "supercell": 221, "dopant_chemical_potential": -3.8828783716666666, "eform": -3.9270279483333295, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 42eaa90f52d14b7d11f3deb9e7c629ec
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Tm_ads0", "host": "Nb4C3", "dopant": "Tm", "site": "ads0", "depth": 2.365395204560359, "conv1": -0.1054369999999999, "conv2": 0.0101827, "en1": -1125.86977376, "en2": -1125.89956077, "defecttype": "adsorbate", "extension_factor": 1.1908250619903114, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": false}


unique_id: bf63587842e53eb2d91fd931fa5e4893
username: fafb
key_value_pairs:
  {"name": "CMo2O2_V_ads2", "host": "Mo2CO2", "dopant": "V", "site": "ads2", "depth": 1.3302368010282724, "conv1": 0.0576548999999999, "conv2": -0.114124, "en1": -738.42329812, "en2": -739.08476729, "defecttype": "adsorbate", "extension_factor": 0.9448771085429784, "supercell": 441, "dopant_chemical_potential": -8.99443121, "eform": -0.7679057399999625, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: 311d5c820058a6bd1002594ad073ec1e
username: fafb
key_value_pairs:
  {"name": "BiITe_Ta_ads5", "host": "BiITe", "dopant": "Ta", "site": "ads5", "depth": -1.4666502779909796, "conv1": 1.55132, "conv2": -0.0664058, "en1": -99.00211659, "en2": -99.17799026, "defecttype": "adsorbate", "extension_factor": 0.933587783975248, "supercell": 331, "dopant_chemical_potential": -11.81970551, "eform": 0.2074076099999988, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 8854bddfb8dbc1733f21e880e9bd95a7
username: fafb
key_value_pairs:
  {"name": "BiITe_K_ads5", "host": "BiITe", "dopant": "K", "site": "ads5", "depth": -2.145399722345033, "conv1": -0.479016, "conv2": -0.301476, "en1": -91.3172408, "en2": -92.19379993, "defecttype": "adsorbate", "extension_factor": 1.0133664675190008, "supercell": 331, "dopant_chemical_potential": -1.04398594, "eform": -3.5841216299999976, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 301d477f02f4ee133983576e5217c3bb
username: fafb
key_value_pairs:
  {"name": "BiITe_Gd_ads4", "host": "BiITe", "dopant": "Gd", "site": "ads4", "depth": -1.8719231239347065, "conv1": 0.125528, "conv2": -0.473999, "en1": -95.69452236, "en2": -95.12570673, "defecttype": "adsorbate", "extension_factor": 0.9575162385482122, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 2, "converged": false}


unique_id: e0cac08f1ba8293279cf9c917d64072d
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Cr_ads1", "host": "Nb2CO2", "dopant": "Cr", "site": "ads1", "depth": 1.5561455096643855, "conv1": -0.00416558, "conv2": -0.00242707, "en1": -775.05736531, "en2": -775.06674571, "defecttype": "adsorbate", "extension_factor": 0.9388962996822678, "supercell": 441, "dopant_chemical_potential": -9.512811205, "eform": 2.1760661650000177, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 9d13f898175949e57497048cad87a41b
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ba_ads1", "host": "Nb2CO2", "dopant": "Ba", "site": "ads1", "depth": 1.8085274255244117, "conv1": -0.00364723, "conv2": -0.000374153, "en1": -772.31748757, "en2": -772.31622577, "defecttype": "adsorbate", "extension_factor": 0.9094584373954976, "supercell": 441, "dopant_chemical_potential": -1.90654936, "eform": -2.6796757399999787, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 54a059442a5759aa1ba325e77fc78888
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Pb_ads0", "host": "Nb4C3", "dopant": "Pb", "site": "ads0", "depth": 1.730270994223851, "conv1": 2.55999, "conv2": 3.16994, "en1": -1128.90525603, "en2": -1128.94893268, "defecttype": "adsorbate", "extension_factor": 0.9773026072426392, "supercell": 441, "dopant_chemical_potential": -3.554778985, "eform": -0.196186315000189, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: e4165572a3d5d6d7646efbfd8dfa9de9
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Pb_int0", "host": "Mo2CO2", "dopant": "Pb", "site": "int0", "depth": 0.007778527734466184, "conv1": 0.920686, "conv2": 1.15464, "en1": -702.98702829, "en2": -710.46013292, "defecttype": "interstitial", "extension_factor": 3.3079152116264976, "supercell": 441, "dopant_chemical_potential": -3.554778985, "eform": 22.417076405000003, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 8f93961ee764ec5afaaa2f83876e1c34
username: fafb
key_value_pairs:
  {"name": "C2H2_Pb_int0", "host": "C2H2", "dopant": "Pb", "site": "int0", "depth": -0.10013308983858664, "conv1": 1.28135, "conv2": -0.146891, "en1": -361.36080321, "en2": -379.48114284, "defecttype": "interstitial", "extension_factor": 1.2799572291477672, "supercell": 441, "dopant_chemical_potential": -3.554778985, "eform": 33.194819845, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 8d5a834da85a61e771eb3b683924edf6
username: fafb
key_value_pairs:
  {"name": "As2_Pb_int1", "host": "As2", "dopant": "Pb", "site": "int1", "depth": 0.02440696802292781, "conv1": -0.0279031, "conv2": -0.0691057, "en1": -80.26266821, "en2": -80.6570307, "defecttype": "interstitial", "extension_factor": 2.038835453032997, "supercell": 331, "dopant_chemical_potential": -3.554778985, "eform": 2.5195516649999963, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 6ae04512e376d8c650ffb29b56041b46
username: fafb
key_value_pairs:
  {"name": "CNb2O2_As_int0", "host": "Nb2CO2", "dopant": "As", "site": "int0", "depth": 0.0009809319314854346, "conv1": -0.0105227999999999, "conv2": -0.0174539, "en1": -752.10848515, "en2": -752.35117786, "defecttype": "interstitial", "extension_factor": 1.85189448238504, "supercell": 441, "dopant_chemical_potential": -4.681127165, "eform": 20.059949974999974, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 14bec711c5e84adecb3e5459251ded09
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Tl_ads1", "host": "Bi2I6", "dopant": "Tl", "site": "ads1", "depth": 1.2465913832073996, "conv1": 0.859261, "conv2": 0.296693, "en1": -87.07391499, "en2": -87.56721865, "defecttype": "adsorbate", "extension_factor": 1.0235859216638346, "supercell": 221, "dopant_chemical_potential": -2.229339995, "eform": -1.929745994999994, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 96752d23315560a968d3b1f248bcf5e5
username: fafb
key_value_pairs:
  {"name": "BiITe_Cd_ads3", "host": "BiITe", "dopant": "Cd", "site": "ads3", "depth": -2.437594311569561, "conv1": -0.0743274999999999, "conv2": -0.537787, "en1": -87.72662455, "en2": -88.80958316, "defecttype": "adsorbate", "extension_factor": 1.0049284230502005, "supercell": 331, "dopant_chemical_potential": -0.76510757, "eform": -0.4787832300000026, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 4add071d9c969b7b56cfc01dcc13db14
username: fafb
key_value_pairs:
  {"name": "BiITe_Fe_int3", "host": "BiITe", "dopant": "Fe", "site": "int3", "depth": 0.491493745715824, "conv1": -0.664154, "conv2": -1.89555, "en1": -98.19502016, "en2": -97.63472567, "defecttype": "interstitial", "extension_factor": 1.0493000110037047, "supercell": 331, "dopant_chemical_potential": -8.24112909, "eform": -1.8279042199999955, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 3, "converged": false}


unique_id: fe3e708dd1b1c93e1dabaa46b8c85067
username: fafb
key_value_pairs:
  {"name": "As2_Tm_int1", "host": "As2", "dopant": "Tm", "site": "int1", "depth": 0.0008201982857949192, "conv1": 0.0567403, "conv2": 0.0777807, "en1": -81.68971126, "en2": -81.41936036, "defecttype": "interstitial", "extension_factor": 1.1665823247313385, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: ee96f4991e0265d0e81d6753965a8760
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Y_ads0", "host": "Nb2CO2", "dopant": "Y", "site": "ads0", "depth": 1.803458315527523, "conv1": -0.00117604, "conv2": -3.62835e-05, "en1": -773.25557836, "en2": -773.25794483, "defecttype": "adsorbate", "extension_factor": 0.9407724724363484, "supercell": 441, "dopant_chemical_potential": -6.42870606, "eform": 0.9007618999999388, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: bc29bd76b1835df4554753fdcc6e3345
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Sm_ads2", "host": "Bi2I6", "dopant": "Sm", "site": "ads2", "depth": 1.7616859464987797, "conv1": 0.718325, "conv2": -0.777687, "en1": -93.78837981, "en2": -93.54557753, "defecttype": "adsorbate", "extension_factor": 0.9386372715351572, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 8b95477d2cd397c17377e1981225ba46
username: fafb
key_value_pairs:
  {"name": "CMo2O2_W_ads0", "host": "Mo2CO2", "dopant": "W", "site": "ads0", "depth": 1.8035335314376029, "conv1": -0.008519, "conv2": 0.0281195999999999, "en1": -736.13429955, "en2": -736.08713817, "defecttype": "adsorbate", "extension_factor": 0.987046218064624, "supercell": 441, "dopant_chemical_potential": -12.932701305, "eform": 6.167993474999981, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 10, "converged": true}


unique_id: 416b97437edd55cc9ce408b1177a3768
username: fafb
key_value_pairs:
  {"name": "BiITe_Ni_ads4", "host": "BiITe", "dopant": "Ni", "site": "ads4", "depth": -1.459652207553502, "conv1": -1.01456, "conv2": -0.545829, "en1": -92.9523612, "en2": -92.61969145, "defecttype": "adsorbate", "extension_factor": 0.9434073618823544, "supercell": 331, "dopant_chemical_potential": -5.469610195, "eform": 0.4156111049999946, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: f7b02815b64b489d753493578dfe2dd4
username: fafb
key_value_pairs:
  {"name": "C3Nb4_V_ads2", "host": "Nb4C3", "dopant": "V", "site": "ads2", "depth": 1.553408056512543, "conv1": -0.00088778, "conv2": -3.94981e-05, "en1": -1132.5190548, "en2": -1132.52027729, "defecttype": "adsorbate", "extension_factor": 0.9472158009015558, "supercell": 441, "dopant_chemical_potential": -8.99443121, "eform": 1.672121299999942, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 7be6d29dc029b4864c77284e0d9bf326
username: fafb
key_value_pairs:
  {"name": "BiITe_Tl_ads4", "host": "BiITe", "dopant": "Tl", "site": "ads4", "depth": -2.061564254962195, "conv1": 0.0770623, "conv2": -0.181971, "en1": -91.3358208, "en2": -90.99158713, "defecttype": "adsorbate", "extension_factor": 1.0663248123632525, "supercell": 331, "dopant_chemical_potential": -2.229339995, "eform": -1.1965547749999992, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 78d2163fc690e7b8bbe32ecf928e6deb
username: fafb
key_value_pairs:
  {"name": "BiITe_F_ads4", "host": "BiITe", "dopant": "F", "site": "ads4", "depth": -0.9837703849551116, "conv1": -0.117124, "conv2": -0.529093, "en1": -90.25977621, "en2": -90.80591259, "defecttype": "interstitial", "extension_factor": 1.0651656270636176, "supercell": 331, "dopant_chemical_potential": -1.8299670325, "eform": -1.4102531975000057, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 176e5478974d83fa77f957cdaff81bc6
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Li_ads1", "host": "Mo2CO2", "dopant": "Li", "site": "ads1", "depth": 1.5743577122646168, "conv1": -0.00686148, "conv2": -0.00616915, "en1": -733.19946139, "en2": -733.2024826, "defecttype": "adsorbate", "extension_factor": 0.9827515690894364, "supercell": 441, "dopant_chemical_potential": -1.90645214, "eform": -1.9736001200000703, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 7dc0c57bd0d2c176ad22d2295e123be6
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Li_int1", "host": "Nb4C3", "dopant": "Li", "site": "int1", "depth": -0.6221379435648252, "conv1": 0.0101702, "conv2": 0.000255313, "en1": -1120.84150438, "en2": -1120.80252416, "defecttype": "interstitial", "extension_factor": 1.0755627670695866, "supercell": 441, "dopant_chemical_potential": -1.90645214, "eform": 6.3018953599998335, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: fa2c1473c7e9176741ffaa72ec4e7f4f
username: fafb
key_value_pairs:
  {"name": "C2H2_Li_ads1", "host": "C2H2", "dopant": "Li", "site": "ads1", "depth": 1.7020705919411034, "conv1": 0.00311232, "conv2": -0.00308392, "en1": -409.33167921, "en2": -409.3875104, "defecttype": "adsorbate", "extension_factor": 1.0802199874445548, "supercell": 441, "dopant_chemical_potential": -1.90645214, "eform": 1.640125440000021, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 10c5de16f8c63b084021155be9b2cf76
username: fafb
key_value_pairs:
  {"name": "As2_Hg_ads2", "host": "As2", "dopant": "Hg", "site": "ads2", "depth": 3.747585274340369, "conv1": -0.00381255, "conv2": -0.000300809, "en1": -79.70547438, "en2": -79.74765569, "defecttype": "adsorbate", "extension_factor": 1.1939652264080245, "supercell": 331, "dopant_chemical_potential": -0.183595435, "eform": 0.0577431250000009, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: b10ea2b37bfd901b80d9d42f5272858c
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Sr_int4", "host": "Bi2I6", "dopant": "Sr", "site": "int4", "depth": 0.0006789078675773529, "conv1": 0.35258, "conv2": -0.1042569999999999, "en1": -91.56901305, "en2": -91.86693359, "defecttype": "interstitial", "extension_factor": 1.038129868563816, "supercell": 221, "dopant_chemical_potential": -1.6408387475, "eform": -6.817962182499995, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: a8dc80d2bbdefcaac85194d815d6b748
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ni_ads1", "host": "Bi2I6", "dopant": "Ni", "site": "ads1", "depth": 0.8667794928884939, "conv1": -0.976219, "conv2": 0.69547, "en1": -90.56373472, "en2": -89.85336383, "defecttype": "interstitial", "extension_factor": 1.0498986888141977, "supercell": 221, "dopant_chemical_potential": -5.469610195, "eform": -0.975620975, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 2, "converged": false}


unique_id: f2a1a89180929c1601d6b99ee8c79c12
username: fafb
key_value_pairs:
  {"name": "BiITe_Sc_ads2", "host": "BiITe", "dopant": "Sc", "site": "ads2", "depth": 1.685162781494787, "conv1": -2.0590900000000003, "conv2": -1.2988, "en1": -101.84261304, "en2": -101.82074522, "defecttype": "adsorbate", "extension_factor": 0.962901532389132, "supercell": 331, "dopant_chemical_potential": -6.249091255, "eform": -8.005961605000008, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: a08575ce2a2adcc0660ab8a311d14e1b
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Pr_ads1", "host": "Mo2CO2", "dopant": "Pr", "site": "ads1", "depth": 2.4607274278220443, "conv1": 0.232202, "conv2": -0.0635547, "en1": -732.74611415, "en2": -733.12988173, "defecttype": "adsorbate", "extension_factor": 1.226289524848886, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: b6c70f8bdaaeff13489c0de80a29d170
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Mg_ads2", "host": "Bi2I6", "dopant": "Mg", "site": "ads2", "depth": 1.3536589140048931, "conv1": -0.578547, "conv2": -0.0498761, "en1": -88.70822793, "en2": -88.29648447, "defecttype": "adsorbate", "extension_factor": 0.9867079852589642, "supercell": 221, "dopant_chemical_potential": -1.502700195, "eform": -3.3856516149999885, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: daed603ea9e6a8415f3b16aae31c2180
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Hf_int2", "host": "Bi2I6", "dopant": "Hf", "site": "int2", "depth": -0.1559972035596843, "conv1": -0.195165, "conv2": -0.939545, "en1": -99.71038896, "en2": -100.54906789, "defecttype": "interstitial", "extension_factor": 1.0619236477310396, "supercell": 221, "dopant_chemical_potential": -9.92359994, "eform": -7.217335289999997, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: c8cba97cf8cf5b84563f3275b1dcec70
username: fafb
key_value_pairs:
  {"name": "C2H2_Pr_ads1", "host": "C2H2", "dopant": "Pr", "site": "ads1", "depth": 2.6037030151738385, "conv1": -0.00367754, "conv2": -0.00573812, "en1": -409.52339034, "en2": -409.57063451, "defecttype": "adsorbate", "extension_factor": 1.058974820043832, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 2488f71338b7c1ff104d1920886c1672
username: fafb
key_value_pairs:
  {"name": "CNb2O2_La_ads1", "host": "Nb2CO2", "dopant": "La", "site": "ads1", "depth": 2.550353019234671, "conv1": 0.100012, "conv2": -0.0209382, "en1": -769.67198549, "en2": -769.26288046, "defecttype": "adsorbate", "extension_factor": 1.1638964273123409, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: 3f3b7572aa3b2dde811c589053f64c64
username: fafb
key_value_pairs:
  {"name": "BiITe_Au_ads3", "host": "BiITe", "dopant": "Au", "site": "ads3", "depth": -2.250550505843718, "conv1": 0.366686, "conv2": -0.654996, "en1": -89.61802435, "en2": -89.42787042, "defecttype": "adsorbate", "extension_factor": 0.9939261124926164, "supercell": 331, "dopant_chemical_potential": -3.2074311425, "eform": 1.3452530824999949, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 6ae9babf9b08e5a983b285807fe19912
username: fafb
key_value_pairs:
  {"name": "BiITe_Tc_ads3", "host": "BiITe", "dopant": "Tc", "site": "ads3", "depth": -2.265225141988743, "conv1": -0.560317, "conv2": -0.0766498, "en1": -94.98254059, "en2": -94.86595807, "defecttype": "adsorbate", "extension_factor": 0.9873446226910748, "supercell": 331, "dopant_chemical_potential": -10.341723195, "eform": 3.041457484999995, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 5, "converged": false}


unique_id: d9aa36fcb4576b9537934ff966525378
username: fafb
key_value_pairs:
  {"name": "As2_Pr_ads0", "host": "As2", "dopant": "Pr", "site": "ads0", "depth": 4.402577037114556, "conv1": 0.0048063999999999, "conv2": -0.0195902999999999, "en1": -82.03150707, "en2": -81.84075855, "defecttype": "adsorbate", "extension_factor": 0.8382948508301262, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": -3, "converged": true}


unique_id: e9db5c91484d01f0747c6188db12217f
username: fafb
key_value_pairs:
  {"name": "BiITe_Eu_ads4", "host": "BiITe", "dopant": "Eu", "site": "ads4", "depth": -1.8705677886451475, "conv1": 0.147697, "conv2": -1.50165, "en1": -90.2970431, "en2": -92.44249444, "defecttype": "adsorbate", "extension_factor": 0.9243863545820123, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 4e54ca1bcd8655419c118d707b13ce9d
username: fafb
key_value_pairs:
  {"name": "C3Nb4_W_ads0", "host": "Nb4C3", "dopant": "W", "site": "ads0", "depth": 1.6211364400231199, "conv1": 0.0007428, "conv2": -0.00108971, "en1": -1133.20367375, "en2": -1133.22185785, "defecttype": "adsorbate", "extension_factor": 0.9196692581341924, "supercell": 441, "dopant_chemical_potential": -12.932701305, "eform": 4.9088108349998025, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 49faa47e61502829f945310ff616319f
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Hg_ads1", "host": "Ti2CO2", "dopant": "Hg", "site": "ads1", "depth": 2.127312934880124, "conv1": -0.0053967, "conv2": 0.00114107, "en1": -719.15538906, "en2": -719.20090174, "defecttype": "adsorbate", "extension_factor": 1.1637064465631772, "supercell": 441, "dopant_chemical_potential": -0.183595435, "eform": -173.07199777499991, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 6f322098b2ecea1feee633a246e883a7
username: fafb
key_value_pairs:
  {"name": "As2_Li_ads0", "host": "As2", "dopant": "Li", "site": "ads0", "depth": 4.630073172146045, "conv1": -0.00286527, "conv2": -0.016802, "en1": -80.84547718, "en2": -80.94923346, "defecttype": "adsorbate", "extension_factor": 0.9940928709813904, "supercell": 331, "dopant_chemical_potential": -1.90645214, "eform": 0.5790220600000009, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": -1, "converged": true}


unique_id: bb4b99f40b84b9a2aa1abd36b1740496
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Gd_ads1", "host": "Bi2I6", "dopant": "Gd", "site": "ads1", "depth": 1.6382420235642603, "conv1": 0.433882, "conv2": 0.7970189999999999, "en1": -93.54177092, "en2": -92.97233497, "defecttype": "adsorbate", "extension_factor": 0.9518777011133068, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 43d05b8376dff76b6dc3373996c9c5f7
username: fafb
key_value_pairs:
  {"name": "BiITe_Sb_ads0", "host": "BiITe", "dopant": "Sb", "site": "ads0", "depth": 2.3559750405120377, "conv1": 0.853173, "conv2": 0.103832, "en1": -90.69677781, "en2": -90.72180488, "defecttype": "adsorbate", "extension_factor": 0.99829981191094, "supercell": 331, "dopant_chemical_potential": -4.14761935, "eform": 0.9915068300000068, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": false}


unique_id: 4899abd10307dd5c257c5a293a457f7c
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ta_ads0", "host": "Bi2I6", "dopant": "Ta", "site": "ads0", "depth": 2.2592607944844687, "conv1": 0.0484674, "conv2": -0.322274, "en1": -90.53301562, "en2": -91.11069528, "defecttype": "adsorbate", "extension_factor": 0.9766761526982808, "supercell": 221, "dopant_chemical_potential": -11.81970551, "eform": 4.1171428900000056, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -3, "converged": true}


unique_id: ae8b5648ae207f7df1af47ed0db815a6
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Xe_int4", "host": "Bi2I6", "dopant": "Xe", "site": "int4", "depth": -0.006629864302334008, "conv1": -0.00142519, "conv2": -0.0002355859999999, "en1": -82.0043093, "en2": -82.02397814, "defecttype": "interstitial", "extension_factor": 1.134074202128164, "supercell": 221, "dopant_chemical_potential": -0.04017684, "eform": 1.4243313600000098, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": true}


unique_id: e0d02f82f64bd9d4bc58b93b1e4e68c1
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Fe_ads1", "host": "Nb2CO2", "dopant": "Fe", "site": "ads1", "depth": 1.3824556265184245, "conv1": -0.00127213, "conv2": -0.00325006, "en1": -773.35164072, "en2": -773.39092047, "defecttype": "adsorbate", "extension_factor": 0.902710960122583, "supercell": 441, "dopant_chemical_potential": -8.24112909, "eform": 2.5802092900000115, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: aa32cb4784186fb67b8506d83e0b92de
username: fafb
key_value_pairs:
  {"name": "C2H2_P_ads0", "host": "C2H2", "dopant": "P", "site": "ads0", "depth": 2.5627834871699617, "conv1": -0.00484627, "conv2": -0.0180585, "en1": -410.93099805, "en2": -411.01974896, "defecttype": "adsorbate", "extension_factor": 1.1897866459084736, "supercell": 441, "dopant_chemical_potential": -5.37555892, "eform": 3.476993660000001, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 8fde3a7ba0b3b3d8090c575e8f234c08
username: fafb
key_value_pairs:
  {"name": "BiITe_As_ads2", "host": "BiITe", "dopant": "As", "site": "ads2", "depth": 1.3057275875450722, "conv1": -0.309191, "conv2": -1.45042, "en1": -93.49641728, "en2": -94.01832292, "defecttype": "adsorbate", "extension_factor": 1.122830922566678, "supercell": 331, "dopant_chemical_potential": -4.681127165, "eform": -1.7715033950000023, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 2178fd7cc82719fc26384b70cef4aa4c
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Al_int1", "host": "Bi2I6", "dopant": "Al", "site": "int1", "depth": 0.003420094568375227, "conv1": 0.0253277, "conv2": 0.199442, "en1": -28.93850648, "en2": -60.90349858, "defecttype": "interstitial", "extension_factor": 1.2178784731819268, "supercell": 221, "dopant_chemical_potential": -3.7374191225, "eform": 26.24205320250001, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": true}


unique_id: a6c3b37c9e687510e9f47ea5c8a71745
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Pt_int3", "host": "Bi2I6", "dopant": "Pt", "site": "int3", "depth": 0.4605369857319702, "conv1": -0.122899, "conv2": -0.728823, "en1": -90.274479, "en2": -90.53137328, "defecttype": "interstitial", "extension_factor": 1.058572976041774, "supercell": 221, "dopant_chemical_potential": -6.1156370275, "eform": -1.00760359249999, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 2, "converged": false}


unique_id: 6e15569f2146748aa23e0442e9cd9a3f
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Cl_ads1", "host": "Nb4C3", "dopant": "Cl", "site": "ads1", "depth": 1.5401337991373218, "conv1": -0.00232103, "conv2": -5.63846e-05, "en1": -1130.02317148, "en2": -1130.01900609, "defecttype": "adsorbate", "extension_factor": 0.9895904220397946, "supercell": 441, "dopant_chemical_potential": -1.84984151, "eform": -2.971197200000039, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: e7ffaabf2a3fcebe912bb6a11159f8c2
username: fafb
key_value_pairs:
  {"name": "C2H2_Cl_int1", "host": "C2H2", "dopant": "Cl", "site": "int1", "depth": -2.291681500907448, "conv1": -0.0323493, "conv2": 6.46842e-05, "en1": -410.21347543, "en2": -410.32197102, "defecttype": "adsorbate", "extension_factor": 1.7370816301666243, "supercell": 441, "dopant_chemical_potential": -1.84984151, "eform": 0.6490541900000393, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: b7a39fcd7a790d12d50f865b4cf41bf2
username: fafb
key_value_pairs:
  {"name": "BiITe_N_ads0", "host": "BiITe", "dopant": "N", "site": "ads0", "depth": 1.9548280256552362, "conv1": -0.175387, "conv2": 0.429184, "en1": -93.17953601, "en2": -92.98932511, "defecttype": "adsorbate", "extension_factor": 0.9916947380407324, "supercell": 331, "dopant_chemical_potential": -8.34141351, "eform": 2.9177807600000047, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: ad370375695a1578760a2d580d53e5c5
username: fafb
key_value_pairs:
  {"name": "CNb2O2_O_int0", "host": "Nb2CO2", "dopant": "O", "site": "int0", "depth": 0.7648961430791372, "conv1": 0.000367703, "conv2": -0.0001970529999999, "en1": -769.60062578, "en2": -769.60042907, "defecttype": "interstitial", "extension_factor": 1.0532035206837709, "supercell": 441, "dopant_chemical_potential": -4.953416425, "eform": 3.082988024999964, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 750a4e5c476a27026f62558a20b2997b
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Rh_int2", "host": "Bi2I6", "dopant": "Rh", "site": "int2", "depth": -0.24015258856832294, "conv1": -0.325682, "conv2": -0.7013739999999999, "en1": -91.35331652, "en2": -91.68715248, "defecttype": "interstitial", "extension_factor": 1.0312970446895504, "supercell": 221, "dopant_chemical_potential": -7.24930329, "eform": -1.0297165299999875, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 3, "converged": false}


unique_id: 574a976c54444d6597aca2b4a8f7b5cf
username: fafb
key_value_pairs:
  {"name": "BiITe_Co_ads3", "host": "BiITe", "dopant": "Co", "site": "ads3", "depth": -2.1741777943832394, "conv1": -0.73807, "conv2": 0.1202319999999999, "en1": -93.08371765, "en2": -91.35981079, "defecttype": "adsorbate", "extension_factor": 0.9871890923875564, "supercell": 331, "dopant_chemical_potential": -7.035318725, "eform": 3.2412002950000023, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 3, "converged": false}


unique_id: ca492bbd263a3f21b29771875f9b768b
username: fafb
key_value_pairs:
  {"name": "C2H2_Ir_ads2", "host": "C2H2", "dopant": "Ir", "site": "ads2", "depth": 2.0249839161432552, "conv1": -0.00265568, "conv2": -7.60288e-06, "en1": -411.11282749, "en2": -411.12879379, "defecttype": "adsorbate", "extension_factor": 1.1483213309959472, "supercell": 441, "dopant_chemical_potential": -8.8569808225, "eform": 6.849370732500043, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 3088cfec0bbeefd6bab69c53e3b0c706
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ir_ads0", "host": "Ti2CO2", "dopant": "Ir", "site": "ads0", "depth": 1.8203010476823176, "conv1": -0.00441452, "conv2": -0.000387333, "en1": -721.78951994, "en2": -721.86819187, "defecttype": "adsorbate", "extension_factor": 0.9912082232800687, "supercell": 441, "dopant_chemical_potential": -8.8569808225, "eform": -167.0659025175, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: cc702e4bf49f3e27e10340fffd7a4ea9
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ir_ads2", "host": "Mo2CO2", "dopant": "Ir", "site": "ads2", "depth": 1.4441718443560536, "conv1": 0.0305923, "conv2": -0.0146543999999999, "en1": -733.03963468, "en2": -733.6870788, "defecttype": "adsorbate", "extension_factor": 0.9961853474714912, "supercell": 441, "dopant_chemical_potential": -8.8569808225, "eform": 4.4923323624999885, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: e23900551a700377c9a74c6b03aecc0b
username: fafb
key_value_pairs:
  {"name": "BiITe_Nb_ads4", "host": "BiITe", "dopant": "Nb", "site": "ads4", "depth": -1.6701604217365988, "conv1": -1.33893, "conv2": 1.50778, "en1": -99.92373979, "en2": -103.85701709, "defecttype": "adsorbate", "extension_factor": 0.9418209574532146, "supercell": 331, "dopant_chemical_potential": -10.22726841, "eform": -6.064056319999999, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: bba2636e1bfce59ffc43b9d9fa59b3b2
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ru_ads2", "host": "Bi2I6", "dopant": "Ru", "site": "ads2", "depth": 1.4059884137040926, "conv1": 0.100217, "conv2": -0.479614, "en1": -93.08080198, "en2": -92.98468949, "defecttype": "adsorbate", "extension_factor": 0.9776811844271242, "supercell": 221, "dopant_chemical_potential": -9.241992205, "eform": -0.3345646249999863, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 3, "converged": false}


unique_id: 635cd42fbc4782e6fd44d117fdf5bd39
username: fafb
key_value_pairs:
  {"name": "BiITe_Cr_int3", "host": "BiITe", "dopant": "Cr", "site": "int3", "depth": 0.4510301883948159, "conv1": -0.41048, "conv2": -1.26886, "en1": -99.07210745, "en2": -99.3654897, "defecttype": "interstitial", "extension_factor": 1.0504602110854273, "supercell": 331, "dopant_chemical_potential": -9.512811205, "eform": -2.2869861349999976, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 46e8e0296f4668d6e89cd87288739741
username: fafb
key_value_pairs:
  {"name": "C2H2_Ru_int2", "host": "C2H2", "dopant": "Ru", "site": "int2", "depth": 1.3701600744942446, "conv1": -1.80713, "conv2": -0.0457475, "en1": -388.15261077, "en2": -395.79875646, "defecttype": "adsorbate", "extension_factor": 2.094670605479348, "supercell": 441, "dopant_chemical_potential": -9.241992205, "eform": 22.564419445000038, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": -2, "converged": false}


unique_id: a95cfb284c6c424147975e5ec56dafb5
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ru_int0", "host": "Ti2CO2", "dopant": "Ru", "site": "int0", "depth": -0.15282991959688186, "conv1": -0.00437829, "conv2": -0.00213711, "en1": -718.79255488, "en2": -718.82230661, "defecttype": "interstitial", "extension_factor": 1.4479000107868838, "supercell": 441, "dopant_chemical_potential": -9.241992205, "eform": -163.63500587500005, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": -2, "converged": true}


unique_id: 460ef8512296161bbd17c92df4ef635f
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ru_ads2", "host": "Nb4C3", "dopant": "Ru", "site": "ads2", "depth": 1.4793583946930997, "conv1": 0.00137628, "conv2": -7.566409999999999e-05, "en1": -1127.77430907, "en2": -1133.54987015, "defecttype": "adsorbate", "extension_factor": 1.2532506966586423, "supercell": 441, "dopant_chemical_potential": -9.241992205, "eform": 0.8900894349998492, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: bd6365e2055a1816159911f628189f75
username: fafb
key_value_pairs:
  {"name": "BiITe_Te_ads1", "host": "BiITe", "dopant": "Te", "site": "ads1", "depth": 0.0028033524523706, "conv1": 0.185088, "conv2": 0.00626202, "en1": -91.34231854, "en2": -91.37649462, "defecttype": "interstitial", "extension_factor": 1.0154361387368804, "supercell": 331, "dopant_chemical_potential": -3.14365439, "eform": -0.6671478700000026, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 229e353c59a3cf01dd801596afbf6bdd
username: fafb
key_value_pairs:
  {"name": "BiITe_O_ads1", "host": "BiITe", "dopant": "O", "site": "ads1", "depth": 0.9881656225153862, "conv1": -0.516219, "conv2": -0.642671, "en1": -93.37398835, "en2": -93.68961062, "defecttype": "interstitial", "extension_factor": 1.0168017123100432, "supercell": 331, "dopant_chemical_potential": -4.953416425, "eform": -1.1705018349999958, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 1371ebf78b98b54cec378e36dd147de1
username: fafb
key_value_pairs:
  {"name": "As2_Al_ads0", "host": "As2", "dopant": "Al", "site": "ads0", "depth": 4.473967673476261, "conv1": 0.00437033, "conv2": 0.00125535, "en1": -81.13216346, "en2": -81.16196693, "defecttype": "adsorbate", "extension_factor": 1.0251797464123826, "supercell": 331, "dopant_chemical_potential": -3.7374191225, "eform": 2.1972555724999974, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 726c5401df2adadfd1aa11d721af3497
username: fafb
key_value_pairs:
  {"name": "As2_Pt_ads2", "host": "As2", "dopant": "Pt", "site": "ads2", "depth": 2.943999451530726, "conv1": 0.265536, "conv2": -0.00276027, "en1": -83.30742222, "en2": -83.36431742, "defecttype": "adsorbate", "extension_factor": 1.0783541738144364, "supercell": 331, "dopant_chemical_potential": -6.1156370275, "eform": 2.373122987499997, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 3ff4b327656771d416cd4c5270863a01
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ir_int2", "host": "Bi2I6", "dopant": "Ir", "site": "int2", "depth": -0.24495613943657857, "conv1": 0.582796, "conv2": -0.5014770000000001, "en1": -90.98258905, "en2": -91.61832464, "defecttype": "interstitial", "extension_factor": 1.029847766445078, "supercell": 221, "dopant_chemical_potential": -8.8569808225, "eform": 0.6467888425000101, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: b5d65c067091037c20d27b2f5838e1d1
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ce_int0", "host": "Nb2CO2", "dopant": "Ce", "site": "int0", "depth": 0.25178252264419465, "conv1": 0.4645229999999999, "conv2": -0.0406458, "en1": -753.81524216, "en2": -754.1277274, "defecttype": "interstitial", "extension_factor": 2.490585474036596, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 2fb806e95f21b273dcbb108c931ed16e
username: fafb
key_value_pairs:
  {"name": "C2H2_Rh_ads2", "host": "C2H2", "dopant": "Rh", "site": "ads2", "depth": 1.9256845993755474, "conv1": -0.00318644, "conv2": -0.000155539, "en1": -411.19835364, "en2": -411.21283794, "defecttype": "adsorbate", "extension_factor": 1.0792546862123171, "supercell": 441, "dopant_chemical_potential": -7.24930329, "eform": 5.157649050000032, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 1879a1e9f8eaa1a614f2fa8752dbb727
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Rh_ads0", "host": "Ti2CO2", "dopant": "Rh", "site": "ads0", "depth": 1.888506332941264, "conv1": -0.00260449, "conv2": -7.1307e-05, "en1": -722.1643397, "en2": -722.17032667, "defecttype": "adsorbate", "extension_factor": 0.9941193896337116, "supercell": 441, "dopant_chemical_potential": -7.24930329, "eform": -168.97571484999995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 6f8d5aa639806a872d6d48c0a96e3009
username: fafb
key_value_pairs:
  {"name": "BiITe_Ca_ads5", "host": "BiITe", "dopant": "Ca", "site": "ads5", "depth": -1.7783306074208705, "conv1": -0.467979, "conv2": -0.5975199999999999, "en1": -94.06525972, "en2": -93.80221238, "defecttype": "adsorbate", "extension_factor": 0.9760452372457932, "supercell": 331, "dopant_chemical_potential": -1.9296010675, "eform": -4.3069189525, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: b80e03a1549e62364101c57c51a62b87
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Rh_ads2", "host": "Mo2CO2", "dopant": "Rh", "site": "ads2", "depth": 1.543811428302945, "conv1": -0.00233958, "conv2": -0.00455257, "en1": -733.18105916, "en2": -733.15653868, "defecttype": "adsorbate", "extension_factor": 1.0144602634613151, "supercell": 441, "dopant_chemical_potential": -7.24930329, "eform": 3.415194949999943, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 595727ff66c7bc61404928bd596db512
username: fafb
key_value_pairs:
  {"name": "BiITe_Ga_ads2", "host": "BiITe", "dopant": "Ga", "site": "ads2", "depth": 1.2036554987064239, "conv1": -0.135318, "conv2": -0.111224, "en1": -92.60577573, "en2": -92.25424164, "defecttype": "adsorbate", "extension_factor": 1.023105408931614, "supercell": 331, "dopant_chemical_potential": -2.92144759375, "eform": -1.7671016862500035, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: c504a0271f562caf4aedf7fff54fd80c
username: fafb
key_value_pairs:
  {"name": "Bi2I6_B_ads2", "host": "Bi2I6", "dopant": "B", "site": "ads2", "depth": 0.8961799703200974, "conv1": -0.854118, "conv2": 0.104022, "en1": -90.90904414, "en2": -91.19664264, "defecttype": "interstitial", "extension_factor": 1.0548972646893873, "supercell": 221, "dopant_chemical_potential": -6.7059564875, "eform": -1.0825534924999864, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 2add07940c396c62f0d810bf7237da17
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_In_int1", "host": "Ti2CO2", "dopant": "In", "site": "int1", "depth": -0.6388526241816656, "conv1": -6.34575, "conv2": -1.75853, "en1": -552.81490299, "en2": -576.16299989, "defecttype": "interstitial", "extension_factor": 4.522996093808437, "supercell": 441, "dopant_chemical_potential": -2.5362335, "eform": -27.68145786, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 141, "converged": false}


unique_id: b56dcda50cd60335921fedf5d69022fd
username: fafb
key_value_pairs:
  {"name": "C3Nb4_P_ads0", "host": "Nb4C3", "dopant": "P", "site": "ads0", "depth": 1.5991228336368128, "conv1": -0.00357758, "conv2": -5.28075e-05, "en1": -1131.10942599, "en2": -1131.11166095, "defecttype": "adsorbate", "extension_factor": 0.9572078261584984, "supercell": 441, "dopant_chemical_potential": -5.37555892, "eform": -0.5381346500000781, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 6e3ec1b00916a27a8b195ca44a434f6b
username: fafb
key_value_pairs:
  {"name": "CNb2O2_S_ads1", "host": "Nb2CO2", "dopant": "S", "site": "ads1", "depth": 1.8865227967992138, "conv1": -0.176599, "conv2": -0.00133498, "en1": -768.84942799, "en2": -768.93751893, "defecttype": "adsorbate", "extension_factor": 1.0624072715972748, "supercell": 441, "dopant_chemical_potential": -3.50545684, "eform": 2.297938579999971, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: cdbabfbbe338023a760503cc63e8cb40
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Cl_ads1", "host": "Bi2I6", "dopant": "Cl", "site": "ads1", "depth": 0.9024091553007948, "conv1": 0.280265, "conv2": -0.8652209999999999, "en1": -85.26654537, "en2": -86.12695005, "defecttype": "interstitial", "extension_factor": 1.0637745017209042, "supercell": 221, "dopant_chemical_potential": -1.84984151, "eform": -0.8689758799999979, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 1e0bbed65746a92e6d2078238796f1f4
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_F_ads1", "host": "Ti2CO2", "dopant": "F", "site": "ads1", "depth": 1.669542194460007, "conv1": -0.00440688, "conv2": -0.000620555, "en1": -722.8105887999999, "en2": -722.83530191, "defecttype": "adsorbate", "extension_factor": 1.093833456865382, "supercell": 441, "dopant_chemical_potential": -1.8299670325, "eform": -175.06002634749996, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 8f3a192c85ce1340d750072739560459
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Al_int1", "host": "Nb4C3", "dopant": "Al", "site": "int1", "depth": -0.592809915936913, "conv1": -0.00258173, "conv2": -0.00699231, "en1": -1125.43921357, "en2": -1125.50914438, "defecttype": "interstitial", "extension_factor": 1.2719036039961236, "supercell": 441, "dopant_chemical_potential": -3.7374191225, "eform": 3.4262421224999566, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 949f55f2587b74089ce1fe6f268c9267
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Al_ads1", "host": "Mo2CO2", "dopant": "Al", "site": "ads1", "depth": 1.5500073232152134, "conv1": 0.000709242, "conv2": 0.00530397, "en1": -733.21621205, "en2": -733.21201655, "defecttype": "adsorbate", "extension_factor": 1.0010959260633725, "supercell": 441, "dopant_chemical_potential": -3.7374191225, "eform": -0.1521670875000613, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: eb7478d8fa1a7dad95a769fbff605964
username: fafb
key_value_pairs:
  {"name": "C2H2_Al_ads1", "host": "C2H2", "dopant": "Al", "site": "ads1", "depth": 2.3107002523709994, "conv1": -0.0121966, "conv2": -0.00385305, "en1": -409.40559289999993, "en2": -409.50315199, "defecttype": "adsorbate", "extension_factor": 1.4211490882381992, "supercell": 441, "dopant_chemical_potential": -3.7374191225, "eform": 3.355450832500025, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 1121b6cc6a455b065f3c4c34fc335dcf
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Pt_ads1", "host": "Ti2CO2", "dopant": "Pt", "site": "ads1", "depth": 1.6350022710617338, "conv1": 0.00148074, "conv2": 0.0006686839999999, "en1": -721.27391994, "en2": -721.30667241, "defecttype": "adsorbate", "extension_factor": 0.924625039533668, "supercell": 441, "dopant_chemical_potential": -6.1156370275, "eform": -169.2457268525, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 879d10e5cbf71b7333ef0f06b2a35068
username: fafb
key_value_pairs:
  {"name": "CNb2O2_N_int1", "host": "Nb2CO2", "dopant": "N", "site": "int1", "depth": 0.41178877380868467, "conv1": -0.11369, "conv2": -0.0521874, "en1": -772.52112844, "en2": -772.95553012, "defecttype": "interstitial", "extension_factor": 1.0817034964128645, "supercell": 441, "dopant_chemical_potential": -8.34141351, "eform": 3.1158840599999333, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 82a021b5ea37a642589565175b1fc4f1
username: fafb
key_value_pairs:
  {"name": "BiITe_Se_ads0", "host": "BiITe", "dopant": "Se", "site": "ads0", "depth": 2.27091784329836, "conv1": 0.3573719999999999, "conv2": 0.541925, "en1": -90.55256087, "en2": -90.24429916, "defecttype": "adsorbate", "extension_factor": 0.997286512551033, "supercell": 331, "dopant_chemical_potential": -3.5038482133333333, "eform": 0.8252414133333361, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 2, "converged": false}


unique_id: 9c2dab35c86d9e5829d314c97235fcde
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ta_ads0", "host": "Nb4C3", "dopant": "Ta", "site": "ads0", "depth": 1.5940754191439852, "conv1": 0.00317357, "conv2": 0.00364755, "en1": -1128.93575053, "en2": -1128.89099872, "defecttype": "adsorbate", "extension_factor": 1.216452370714216, "supercell": 441, "dopant_chemical_potential": -11.81970551, "eform": 8.126674169999937, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 8412f0ac0130d20ed669de241325946d
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ta_int0", "host": "Mo2CO2", "dopant": "Ta", "site": "int0", "depth": 0.08769304560727174, "conv1": -0.227851, "conv2": 0.00312664, "en1": -715.75010181, "en2": -717.4321044, "defecttype": "interstitial", "extension_factor": 3.316566225596296, "supercell": 441, "dopant_chemical_potential": -11.81970551, "eform": 23.710031450000024, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: ed51d5a630b1f0f88e4b3ada5bb37be3
username: fafb
key_value_pairs:
  {"name": "C2H2_W_ads0", "host": "C2H2", "dopant": "W", "site": "ads0", "depth": 2.601809989693668, "conv1": -0.00285052, "conv2": -0.000483662, "en1": -413.79441831, "en2": -413.2941131, "defecttype": "adsorbate", "extension_factor": 1.0361431488084838, "supercell": 441, "dopant_chemical_potential": -12.932701305, "eform": 8.759771905000013, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 5903e0e517d3a0d90a488dadc784dc64
username: fafb
key_value_pairs:
  {"name": "C2H2_Ta_int0", "host": "C2H2", "dopant": "Ta", "site": "int0", "depth": 0.026678375507434092, "conv1": -0.409952, "conv2": -0.8579120000000001, "en1": -359.20290618, "en2": -370.75588374, "defecttype": "interstitial", "extension_factor": 1.3803901521906752, "supercell": 441, "dopant_chemical_potential": -11.81970551, "eform": 50.18500547000002, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: 2be38d28f5f6d88444275d317a31b305
username: fafb
key_value_pairs:
  {"name": "C2H2_Gd_int1", "host": "C2H2", "dopant": "Gd", "site": "int1", "depth": -2.9830215193233243, "conv1": -0.313034, "conv2": 0.0356463, "en1": -241.17539431, "en2": -386.98379294, "defecttype": "adsorbate", "extension_factor": 3.154963607450321, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 31698265bb8b86e9ca5a3136abcc6a04
username: fafb
key_value_pairs:
  {"name": "C2H2_Be_ads1", "host": "C2H2", "dopant": "Be", "site": "ads1", "depth": 1.3788881758104032, "conv1": -0.128187, "conv2": 0.00862566, "en1": -407.92892493, "en2": -408.17042914, "defecttype": "adsorbate", "extension_factor": 1.1437617088536134, "supercell": 441, "dopant_chemical_potential": -3.758531975, "eform": 4.709286535000008, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: ae1613f81fe7bf03b642cdc7a6aab8d5
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Gd_ads1", "host": "Nb4C3", "dopant": "Gd", "site": "ads1", "depth": 1.6487130080775647, "conv1": -0.00306462, "conv2": -0.000509368, "en1": -1129.50680933, "en2": -1129.51104759, "defecttype": "adsorbate", "extension_factor": 0.92829757753951, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 78dd87b2b552877a8cbc32a12cb25f2f
username: fafb
key_value_pairs:
  {"name": "BiITe_Zn_ads1", "host": "BiITe", "dopant": "Zn", "site": "ads1", "depth": 1.5992203038515918, "conv1": 0.716108, "conv2": 0.187529, "en1": -89.41865748, "en2": -90.03345877, "defecttype": "adsorbate", "extension_factor": 0.9849152644599836, "supercell": 331, "dopant_chemical_potential": -1.09682738, "eform": -1.3709390299999955, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 1699347e6dacfe07be86a48b760d4979
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Be_ads1", "host": "Mo2CO2", "dopant": "Be", "site": "ads1", "depth": 1.2818408999553241, "conv1": -0.0935023999999999, "conv2": 0.000173804, "en1": -734.08511716, "en2": -734.27076659, "defecttype": "adsorbate", "extension_factor": 0.950376001133082, "supercell": 441, "dopant_chemical_potential": -3.758531975, "eform": -1.1898042750000113, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 1ce4507d87f39a0a6d24cfbc95d311c6
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Be_int1", "host": "Nb4C3", "dopant": "Be", "site": "int1", "depth": -0.5664601038266202, "conv1": 0.0408571, "conv2": -8.256850000000001e-05, "en1": -1124.86648244, "en2": -1125.30524631, "defecttype": "interstitial", "extension_factor": 1.1495363087448152, "supercell": 441, "dopant_chemical_potential": -3.758531975, "eform": 3.65125304499988, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: d6c3d51d0836aa8a06779e9ab53ab82e
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Hg_int3", "host": "Bi2I6", "dopant": "Hg", "site": "int3", "depth": 0.49182296418947236, "conv1": 0.257813, "conv2": 0.8646590000000001, "en1": -85.63023503, "en2": -85.26194737, "defecttype": "interstitial", "extension_factor": 1.0688618247127049, "supercell": 221, "dopant_chemical_potential": -0.183595435, "eform": -1.670219274999995, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: db92a37c4d5f71b3117bf88fb88a725a
username: fafb
key_value_pairs:
  {"name": "BiITe_Pb_ads5", "host": "BiITe", "dopant": "Pb", "site": "ads5", "depth": -1.7574662037076565, "conv1": 0.7814260000000001, "conv2": 0.0268989, "en1": -94.67382853, "en2": -94.03766526, "defecttype": "adsorbate", "extension_factor": 1.0651154189029883, "supercell": 331, "dopant_chemical_potential": -3.554778985, "eform": -2.9171939149999973, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: bfab64cdb24c246ce046677636b78d38
username: fafb
key_value_pairs:
  {"name": "As2_F_ads2", "host": "As2", "dopant": "F", "site": "ads2", "depth": 0.16283480146995458, "conv1": -0.0129503999999999, "conv2": -0.00269766, "en1": -81.23865013, "en2": -81.46157693, "defecttype": "interstitial", "extension_factor": 1.1075026723723724, "supercell": 331, "dopant_chemical_potential": -1.8299670325, "eform": -0.0098065175000039, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 43c466d63e683b32277ce9ca9c56601d
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Dy_int4", "host": "Bi2I6", "dopant": "Dy", "site": "int4", "depth": -0.0018330032536850692, "conv1": -0.269499, "conv2": 0.165146, "en1": -96.89221568, "en2": -96.77940828, "defecttype": "interstitial", "extension_factor": 1.03405482469839, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 5859ea958aefd722cbcc54d8acb1da6f
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ti_int0", "host": "Nb2CO2", "dopant": "Ti", "site": "int0", "depth": -0.0174863590898304, "conv1": -0.311636, "conv2": -3.4506900000000003, "en1": -768.0973958999999, "en2": -772.03047801, "defecttype": "interstitial", "extension_factor": 1.3016489040017825, "supercell": 441, "dopant_chemical_potential": -7.834724325, "eform": 3.5342469849999567, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 3cf7cddab567b86405971f2080707b03
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Yb_ads2", "host": "Nb4C3", "dopant": "Yb", "site": "ads2", "depth": 1.7049839722656468, "conv1": -0.0007240389999999, "conv2": -7.99029e-05, "en1": -1127.00105412, "en2": -1127.00297027, "defecttype": "adsorbate", "extension_factor": 0.9625477418191256, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: fed0fe34dd20a2bf65d760ff4bb221a9
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ho_ads0", "host": "Nb2CO2", "dopant": "Ho", "site": "ads0", "depth": 1.8134972523485995, "conv1": -0.00312555, "conv2": -0.00142344, "en1": -771.43024732, "en2": -771.32292799, "defecttype": "adsorbate", "extension_factor": 0.9455101039340172, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: a8a4e0d1f5e3057432f68f3c6019aeda
username: fafb
key_value_pairs:
  {"name": "BiITe_I_ads0", "host": "BiITe", "dopant": "I", "site": "ads0", "depth": 0.0047404023431965, "conv1": -1.34614, "conv2": 0.0891658999999999, "en1": -90.43173895, "en2": -88.98364647, "defecttype": "interstitial", "extension_factor": 1.0042733665235948, "supercell": 331, "dopant_chemical_potential": -1.522929255, "eform": 0.1049751450000033, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 30d13b2f67375a31891c96d85c084acb
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Mn_int0", "host": "Nb2CO2", "dopant": "Mn", "site": "int0", "depth": 0.00794929675773522, "conv1": 0.0290823, "conv2": -0.00126891, "en1": -767.39521671, "en2": -767.37076284, "defecttype": "interstitial", "extension_factor": 1.2956648808913347, "supercell": 441, "dopant_chemical_potential": -8.9133661725, "eform": 9.272604002499984, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 2015ff8348786b31125be52df61b9dba
username: fafb
key_value_pairs:
  {"name": "BiITe_Tm_ads5", "host": "BiITe", "dopant": "Tm", "site": "ads5", "depth": -1.6746481411180942, "conv1": 0.516232, "conv2": 0.974879, "en1": -97.24096157, "en2": -97.32800634, "defecttype": "adsorbate", "extension_factor": 0.9587449844611652, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: eacc07b0efb38e273d71a0002a5a6440
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Hf_ads2", "host": "Mo2CO2", "dopant": "Hf", "site": "ads2", "depth": 1.9169242204784598, "conv1": -1.16533, "conv2": -0.0391154, "en1": -735.91328431, "en2": -735.38602076, "defecttype": "adsorbate", "extension_factor": 1.1629516681768963, "supercell": 441, "dopant_chemical_potential": -9.92359994, "eform": 3.860009520000032, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 4026f2036d33a7247a1fe6c26bfde82d
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Mg_ads2", "host": "Nb4C3", "dopant": "Mg", "site": "ads2", "depth": 1.6390957092762284, "conv1": -0.00205162, "conv2": -3.5199899999999995e-05, "en1": -1126.48413744, "en2": -1126.48213501, "defecttype": "adsorbate", "extension_factor": 0.996702679606922, "supercell": 441, "dopant_chemical_potential": -1.502700195, "eform": 0.2185325649998164, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 9cd08117b2c6dcfe46f2b7f221dcae39
username: fafb
key_value_pairs:
  {"name": "BiITe_Pm_ads2", "host": "BiITe", "dopant": "Pm", "site": "ads2", "depth": 1.8536037980950357, "conv1": 1.4376799999999998, "conv2": 0.270374, "en1": -96.32610979, "en2": -96.13068213, "defecttype": "adsorbate", "extension_factor": 0.9562649184962568, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: ac18f9052f2bcab2465c85bae3d61cd0
username: fafb
key_value_pairs:
  {"name": "C2H2_Mg_int2", "host": "C2H2", "dopant": "Mg", "site": "int2", "depth": 2.099667750104294, "conv1": -0.00687992, "conv2": -4.80219e-05, "en1": -397.37680338, "en2": -397.55463002, "defecttype": "adsorbate", "extension_factor": 2.2282389613248466, "supercell": 441, "dopant_chemical_potential": -1.502700195, "eform": 13.069253875000026, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 51db57a0cffe56c6daa1c538b823daf1
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Mg_int0", "host": "Ti2CO2", "dopant": "Mg", "site": "int0", "depth": -0.01222202285936931, "conv1": -0.0991567, "conv2": -8.294690000000001e-05, "en1": -716.06205294, "en2": -716.22317569, "defecttype": "interstitial", "extension_factor": 1.1359910134576394, "supercell": 441, "dopant_chemical_potential": -1.502700195, "eform": -168.7751669649999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: b5180ddb286ba800d1d8674a81e3cc77
username: fafb
key_value_pairs:
  {"name": "C2H2_Hf_ads2", "host": "C2H2", "dopant": "Hf", "site": "ads2", "depth": 2.8060365867980845, "conv1": -0.00406175, "conv2": -0.000526762, "en1": -412.69051123, "en2": -412.70602653, "defecttype": "adsorbate", "extension_factor": 1.244796464838848, "supercell": 441, "dopant_chemical_potential": -9.92359994, "eform": 6.338757110000044, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 4531743d4adf6707eddcd35927e3a22c
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Hf_ads0", "host": "Ti2CO2", "dopant": "Hf", "site": "ads0", "depth": 1.7450821344647887, "conv1": -0.0181002, "conv2": 0.0178430999999999, "en1": -723.57030574, "en2": -723.46908634, "defecttype": "adsorbate", "extension_factor": 1.1005080916873613, "supercell": 441, "dopant_chemical_potential": -9.92359994, "eform": -167.60017786999995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 15392604536257496fa95f84473849de
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Pr_int1", "host": "Bi2I6", "dopant": "Pr", "site": "int1", "depth": -0.00192419593947577, "conv1": -0.0014629, "conv2": -0.00146526, "en1": -87.79811869, "en2": -87.79586936, "defecttype": "interstitial", "extension_factor": 1.3502375340992316, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": true}


unique_id: 85430444e654a54d3a81e3d5653bdbc4
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ge_int1", "host": "Ti2CO2", "dopant": "Ge", "site": "int1", "depth": 0.8541374154723071, "conv1": -1.58787, "conv2": -0.719407, "en1": -675.88813007, "en2": -676.54235769, "defecttype": "interstitial", "extension_factor": 2.3095665510112893, "supercell": 441, "dopant_chemical_potential": -4.507869405, "eform": -126.089179755, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 77c02f40e4c2a2c53e97ffe9301e770a
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ni_ads1", "host": "Nb4C3", "dopant": "Ni", "site": "ads1", "depth": 1.494223167218767, "conv1": -0.0044188, "conv2": -0.0001616679999999, "en1": -1130.02599138, "en2": -1130.03073476, "defecttype": "adsorbate", "extension_factor": 0.9443672708502836, "supercell": 441, "dopant_chemical_potential": -5.469610195, "eform": 0.636842814999822, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 3cde3bb2c2c94e9de4eea235a97020d9
username: fafb
key_value_pairs:
  {"name": "C2H2_V_ads2", "host": "C2H2", "dopant": "V", "site": "ads2", "depth": 2.4530536884837106, "conv1": -0.0144971, "conv2": -5.34955e-05, "en1": -412.85176188, "en2": -412.87721864, "defecttype": "adsorbate", "extension_factor": 1.2076595581871934, "supercell": 441, "dopant_chemical_potential": -8.99443121, "eform": 5.238396269999994, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 7637a6175ba08e89de084235a1bed8fb
username: fafb
key_value_pairs:
  {"name": "C2H2_Ni_int1", "host": "C2H2", "dopant": "Ni", "site": "int1", "depth": -2.603206562380657, "conv1": 0.2472079999999999, "conv2": -0.0107788, "en1": -401.70947394, "en2": -409.96467347, "defecttype": "adsorbate", "extension_factor": 1.8801423772196548, "supercell": 441, "dopant_chemical_potential": -5.469610195, "eform": 4.626120425000037, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 31d14ab2eedeff10a1b87287a32b2d98
username: fafb
key_value_pairs:
  {"name": "C2H2_K_int2", "host": "C2H2", "dopant": "K", "site": "int2", "depth": 2.3435669755675224, "conv1": -0.0793067, "conv2": -0.0453836, "en1": -400.41167495, "en2": -400.69163634, "defecttype": "adsorbate", "extension_factor": 1.9127095129644964, "supercell": 441, "dopant_chemical_potential": -1.04398594, "eform": 9.473533300000016, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": -1, "converged": false}


unique_id: 3521cd39858d4203b9a96656b80a5795
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Li_int1", "host": "Bi2I6", "dopant": "Li", "site": "int1", "depth": 0.0004529109001161094, "conv1": 0.000170493, "conv2": -0.0076867, "en1": -85.10152686, "en2": -85.1716272, "defecttype": "interstitial", "extension_factor": 1.1394389970663024, "supercell": 221, "dopant_chemical_potential": -1.90645214, "eform": 0.1429576000000036, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": true}


unique_id: 7fc83d78d0720d8719ad522e0a67bba8
username: fafb
key_value_pairs:
  {"name": "BiITe_Tb_ads2", "host": "BiITe", "dopant": "Tb", "site": "ads2", "depth": 1.7879732151971153, "conv1": 0.28494, "conv2": -1.11749, "en1": -95.18843638, "en2": -96.36714506, "defecttype": "adsorbate", "extension_factor": 0.9339857205773772, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: e3647167c9bce38496b759675df30e81
username: fafb
key_value_pairs:
  {"name": "BiITe_H_ads2", "host": "BiITe", "dopant": "H", "site": "ads2", "depth": 0.9864835712637872, "conv1": 0.372011, "conv2": -0.428591, "en1": -90.14358048, "en2": -90.43693264, "defecttype": "interstitial", "extension_factor": 1.0174501063455643, "supercell": 331, "dopant_chemical_potential": -3.3953663975, "eform": 0.5241261175000052, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: ba55229203d551fbdefd8e231fcd9790
username: fafb
key_value_pairs:
  {"name": "BiITe_Zr_int3", "host": "BiITe", "dopant": "Zr", "site": "int3", "depth": 0.5051763915963394, "conv1": -1.24516, "conv2": 0.661469, "en1": -99.59863861, "en2": -100.83717997, "defecttype": "interstitial", "extension_factor": 1.190591041863091, "supercell": 331, "dopant_chemical_potential": -8.521698665, "eform": -4.7497889449999935, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 4cdc24384e02eebfcab5de019322e2e9
username: fafb
key_value_pairs:
  {"name": "As2_Be_ads0", "host": "As2", "dopant": "Be", "site": "ads0", "depth": 3.8243081261968426, "conv1": 0.0102239999999999, "conv2": 0.0117197999999999, "en1": -79.71819114, "en2": -79.7276234, "defecttype": "adsorbate", "extension_factor": 0.9548589710370586, "supercell": 331, "dopant_chemical_potential": -3.758531975, "eform": 3.652711955000004, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: a7030fac04f5626ff309bef6df810a09
username: fafb
key_value_pairs:
  {"name": "As2_Ta_int1", "host": "As2", "dopant": "Ta", "site": "int1", "depth": -0.004740130340601823, "conv1": -0.00378163, "conv2": -6.1787e-05, "en1": -87.7798307, "en2": -87.77790390000001, "defecttype": "interstitial", "extension_factor": 1.1601984000328829, "supercell": 331, "dopant_chemical_potential": -11.81970551, "eform": 3.663604990000005, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: f0b62445e69bb2cb41d1c02b49d6a2a6
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_As_int1", "host": "Ti2CO2", "dopant": "As", "site": "int1", "depth": 0.25040414710915987, "conv1": -0.448567, "conv2": 0.1537069999999999, "en1": -673.05911106, "en2": -680.98615722, "defecttype": "interstitial", "extension_factor": 2.547102010946809, "supercell": 441, "dopant_chemical_potential": -4.681127165, "eform": -130.35972152499997, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 7, "converged": false}


unique_id: 6b4673d058e0679577a3e685611b1b34
username: fafb
key_value_pairs:
  {"name": "BiITe_Mo_ads4", "host": "BiITe", "dopant": "Mo", "site": "ads4", "depth": -1.6984638207496559, "conv1": 2.50005, "conv2": 1.7500099999999998, "en1": -95.1792778, "en2": -95.84384375, "defecttype": "adsorbate", "extension_factor": 0.97197820682853, "supercell": 331, "dopant_chemical_potential": -10.90733766, "eform": 2.6291862699999946, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -4, "converged": false}


unique_id: 431b32fe6d9271c082a0037d060c1928
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Se_ads1", "host": "Bi2I6", "dopant": "Se", "site": "ads1", "depth": 0.907261767130289, "conv1": -0.1083549999999999, "conv2": 0.471572, "en1": -88.39142515, "en2": -87.88945291, "defecttype": "interstitial", "extension_factor": 1.0542887839521091, "supercell": 221, "dopant_chemical_potential": -3.5038482133333333, "eform": -0.9774720366666628, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


