# systems

unique_id: 6d7c66f911072d4271e94852a42c5878
username: fafb
key_value_pairs:
  {"name": "BiITe_B_ads4", "host": "BiITe", "dopant": "B", "site": "ads4", "depth": -0.9343653528448146, "conv1": -1.07567, "conv2": -0.636083, "en1": -93.45994129, "en2": -93.43642496, "defecttype": "interstitial", "extension_factor": 1.0131887078983075, "supercell": 331, "dopant_chemical_potential": -6.7059564875, "eform": 0.8352238875000033, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: cfa14b905c502641116f9b8a29fd7554
username: fafb
key_value_pairs:
  {"name": "C3Nb4_O_int2", "host": "Nb4C3", "dopant": "O", "site": "int2", "depth": 0.2847115607261445, "conv1": -0.028993, "conv2": -0.00624082, "en1": -1126.09460915, "en2": -1126.14410715, "defecttype": "interstitial", "extension_factor": 1.0130078276580643, "supercell": 441, "dopant_chemical_potential": -4.953416425, "eform": 4.007276654999829, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 4acfa0f70d2c74af595b149451612ec9
username: fafb
key_value_pairs:
  {"name": "C2H2_Cs_ads0", "host": "C2H2", "dopant": "Cs", "site": "ads0", "depth": 3.1079752355265478, "conv1": -0.002018, "conv2": -0.0178421, "en1": -409.39444301, "en2": -409.43455266, "defecttype": "adsorbate", "extension_factor": 1.0054355827838566, "supercell": 441, "dopant_chemical_potential": -0.847900625, "eform": 0.5345316650000088, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: b7a291c6f3e84ca48d40513908b6605f
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Cs_ads2", "host": "Ti2CO2", "dopant": "Cs", "site": "ads2", "depth": 2.090401607213665, "conv1": -0.00138811, "conv2": -0.000422395, "en1": -722.50208293, "en2": -722.53716937, "defecttype": "adsorbate", "extension_factor": 0.9781013565941732, "supercell": 441, "dopant_chemical_potential": -0.847900625, "eform": -175.743960215, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 309d3bddf7f8810e3c59313c2e89a668
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Cs_int0", "host": "Nb4C3", "dopant": "Cs", "site": "int0", "depth": 0.0015526698823390493, "conv1": -0.00461148, "conv2": -0.000315105, "en1": -1102.88719222, "en2": -1102.86429294, "defecttype": "interstitial", "extension_factor": 1.5512604600417836, "supercell": 441, "dopant_chemical_potential": -0.847900625, "eform": 23.181575064999876, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: eb13d47b26c6a986fe0ad9a58d377d6c
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Cs_ads0", "host": "Mo2CO2", "dopant": "Cs", "site": "ads0", "depth": 2.237054669551512, "conv1": -0.00159302, "conv2": 0.00153816, "en1": -732.96055027, "en2": -732.9678935, "defecttype": "adsorbate", "extension_factor": 0.977861411068028, "supercell": 441, "dopant_chemical_potential": -0.847900625, "eform": -2.797562534999963, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 61bcf471f249fda23a0aa70b8dd232be
username: fafb
key_value_pairs:
  {"name": "BiITe_Cl_ads0", "host": "BiITe", "dopant": "Cl", "site": "ads0", "depth": 2.203959416789982, "conv1": -0.17079, "conv2": 0.129407, "en1": -89.92776812, "en2": -90.36219772, "defecttype": "adsorbate", "extension_factor": 1.0028901932754866, "supercell": 331, "dopant_chemical_potential": -1.84984151, "eform": -0.9466638499999976, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 68a157ae499cfc432cbf1fb9ef5cb4fd
username: fafb
key_value_pairs:
  {"name": "BiITe_Ir_int3", "host": "BiITe", "dopant": "Ir", "site": "int3", "depth": 0.46444977110997054, "conv1": 1.56565, "conv2": 0.1897829999999999, "en1": -96.84327598, "en2": -96.30888588, "defecttype": "interstitial", "extension_factor": 1.0624094611990986, "supercell": 331, "dopant_chemical_potential": -8.8569808225, "eform": 0.1137873024999951, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: c34a507478e154aeb1e2591fad9e8f41
username: fafb
key_value_pairs:
  {"name": "As2_Cs_ads1", "host": "As2", "dopant": "Cs", "site": "ads1", "depth": 5.33629313980768, "conv1": -0.00314844, "conv2": -0.000903719, "en1": -81.32715598, "en2": -81.38959049, "defecttype": "adsorbate", "extension_factor": 0.980799091333722, "supercell": 331, "dopant_chemical_potential": -0.847900625, "eform": -0.9198864850000004, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: c070d061867a834f55adf947ad274d24
username: fafb
key_value_pairs:
  {"name": "C2H2_Co_int2", "host": "C2H2", "dopant": "Co", "site": "int2", "depth": 2.1346983720900212, "conv1": -2.47529, "conv2": 0.1963339999999999, "en1": -221.63506525, "en2": -400.34158988, "defecttype": "adsorbate", "extension_factor": 2.2976301025637733, "supercell": 441, "dopant_chemical_potential": -7.035318725, "eform": 15.814912545000002, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": -1, "converged": false}


unique_id: 5ebdbf6bad94e979b3279e2cba7cf7fd
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Co_int0", "host": "Ti2CO2", "dopant": "Co", "site": "int0", "depth": 0.007917630121706789, "conv1": -0.0222225, "conv2": 0.00139029, "en1": -722.76639101, "en2": -722.79274516, "defecttype": "interstitial", "extension_factor": 1.1191306837804744, "supercell": 441, "dopant_chemical_potential": -7.035318725, "eform": -169.81211790499995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 4493a42ea40aaa1614cdb2e5cd825c8f
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Co_ads2", "host": "Nb4C3", "dopant": "Co", "site": "ads2", "depth": 1.4732716072578986, "conv1": -0.00224055, "conv2": -4.528e-05, "en1": -1131.32353536, "en2": -1131.31806223, "defecttype": "adsorbate", "extension_factor": 0.9580732920661996, "supercell": 441, "dopant_chemical_potential": -7.035318725, "eform": 0.915223875000013, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 95d9f88fdaf80a73067458f86f52d357
username: fafb
key_value_pairs:
  {"name": "BiITe_Os_ads5", "host": "BiITe", "dopant": "Os", "site": "ads5", "depth": -1.3382723814922939, "conv1": -0.903677, "conv2": 0.818351, "en1": -96.02109461, "en2": -95.85252217, "defecttype": "adsorbate", "extension_factor": 0.9624794267140492, "supercell": 331, "dopant_chemical_potential": -11.25578988, "eform": 2.96896007, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 110ae9c404780ab6f69d7fff5cbff06f
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Nd_int0", "host": "Nb2CO2", "dopant": "Nd", "site": "int0", "depth": 0.0014948633134111557, "conv1": -0.0176537, "conv2": 0.00789122, "en1": -749.7416517000001, "en2": -749.82367417, "defecttype": "interstitial", "extension_factor": 2.971377970905796, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": -10, "converged": true}


unique_id: 2dd51ca941472b5d77f90f1e54f95b61
username: fafb
key_value_pairs:
  {"name": "C2H2_Cr_ads2", "host": "C2H2", "dopant": "Cr", "site": "ads2", "depth": 2.529529234816164, "conv1": -0.00495115, "conv2": -2.48586, "en1": -414.63576553, "en2": -396.15792779, "defecttype": "adsorbate", "extension_factor": 1.3420354368221226, "supercell": 441, "dopant_chemical_potential": -9.512811205, "eform": 22.47606711500004, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": -6, "converged": true}


unique_id: 83e81965268652d75d712c113e969ca0
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Cr_ads0", "host": "Ti2CO2", "dopant": "Cr", "site": "ads0", "depth": 1.8091427434826484, "conv1": -0.00473059, "conv2": -9.22363e-05, "en1": -726.2604934, "en2": -726.27492196, "defecttype": "adsorbate", "extension_factor": 0.9930433475203524, "supercell": 441, "dopant_chemical_potential": -9.512811205, "eform": -170.816802225, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: c0efb48823e7318cd44ec29f5799dad0
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Cr_int2", "host": "Nb4C3", "dopant": "Cr", "site": "int2", "depth": 0.28424253940778077, "conv1": -0.00472972, "conv2": 0.00457265, "en1": -1127.25415799, "en2": -1127.28905743, "defecttype": "interstitial", "extension_factor": 1.0257612915418548, "supercell": 441, "dopant_chemical_potential": -9.512811205, "eform": 7.421721154999952, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 9fc45abcbf5f33cf4cad6bdcd7d1b3a7
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Cr_ads2", "host": "Mo2CO2", "dopant": "Cr", "site": "ads2", "depth": 1.3779099977844467, "conv1": 0.0103678, "conv2": 0.108691, "en1": -737.65410687, "en2": -737.3623595, "defecttype": "adsorbate", "extension_factor": 1.0213546069052677, "supercell": 441, "dopant_chemical_potential": -9.512811205, "eform": 1.4728820449999578, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 8, "converged": true}


unique_id: cc2c94baa1b27f3aa2007d0adbdedb5b
username: fafb
key_value_pairs:
  {"name": "BiITe_P_int3", "host": "BiITe", "dopant": "P", "site": "int3", "depth": 0.5981617395510674, "conv1": -0.457156, "conv2": 0.899011, "en1": -94.29839076, "en2": -94.03521509, "defecttype": "interstitial", "extension_factor": 1.0726226449584333, "supercell": 331, "dopant_chemical_potential": -5.37555892, "eform": -1.0939638099999949, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 4e18d7b56988fe6aeb13bd249a61d2c0
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ba_ads2", "host": "Mo2CO2", "dopant": "Ba", "site": "ads2", "depth": 1.7935874287117752, "conv1": 0.00568275, "conv2": -0.0129302, "en1": -735.17369326, "en2": -735.40997218, "defecttype": "adsorbate", "extension_factor": 0.971398966755456, "supercell": 441, "dopant_chemical_potential": -1.90654936, "eform": -4.180992479999971, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 3f87dd41155bed30b400182ae16047c1
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ba_ads0", "host": "Ti2CO2", "dopant": "Ba", "site": "ads0", "depth": 1.9730585516549561, "conv1": -0.000539447, "conv2": -0.00354329, "en1": -723.21860627, "en2": -723.24453026, "defecttype": "adsorbate", "extension_factor": 0.9213447046068644, "supercell": 441, "dopant_chemical_potential": -1.90654936, "eform": -175.39267237, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: becc18cca1e746fcb6b7410c57798895
username: fafb
key_value_pairs:
  {"name": "C2H2_Ba_ads2", "host": "C2H2", "dopant": "Ba", "site": "ads2", "depth": 2.8526122776120766, "conv1": -0.00263625, "conv2": -0.00489655, "en1": -409.22707039, "en2": -409.31696921, "defecttype": "adsorbate", "extension_factor": 1.1127657098603976, "supercell": 441, "dopant_chemical_potential": -1.90654936, "eform": 1.7107638499999926, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 283f4b4dd74cff8b6890393d96f282f5
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Te_ads0", "host": "Bi2I6", "dopant": "Te", "site": "ads0", "depth": 2.4209348787181573, "conv1": -0.695988, "conv2": -0.252348, "en1": -86.61585417, "en2": -86.35053992, "defecttype": "adsorbate", "extension_factor": 1.003712078254512, "supercell": 221, "dopant_chemical_potential": -3.14365439, "eform": 0.201247130000004, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: 6d01e7b4c1a5e7a00031576395306bf6
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Zr_int2", "host": "Bi2I6", "dopant": "Zr", "site": "int2", "depth": -0.15060133680094187, "conv1": 1.94772, "conv2": -1.44159, "en1": -99.4830987, "en2": -100.36707678, "defecttype": "interstitial", "extension_factor": 1.0666471287644297, "supercell": 221, "dopant_chemical_potential": -8.521698665, "eform": -8.437245454999998, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 7183b3a875189f1e898ed29439ebcb61
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Cu_int1", "host": "Nb4C3", "dopant": "Cu", "site": "int1", "depth": -0.9187714834602244, "conv1": -0.00894591, "conv2": -9.29521e-05, "en1": -1124.22420723, "en2": -1124.28622225, "defecttype": "interstitial", "extension_factor": 1.2648342753266275, "supercell": 441, "dopant_chemical_potential": -3.7298232125, "eform": 4.641568342499872, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: bb3fa2e98d000371937726d5ac3205d4
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Cu_ads1", "host": "Mo2CO2", "dopant": "Cu", "site": "ads1", "depth": 1.5638443077297102, "conv1": -0.00884677, "conv2": -0.00282387, "en1": -731.48721775, "en2": -731.60216213, "defecttype": "adsorbate", "extension_factor": 0.9776289921397486, "supercell": 441, "dopant_chemical_potential": -3.7298232125, "eform": 1.450091422499972, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 3be67e8b4b94824287a884a1666798bf
username: fafb
key_value_pairs:
  {"name": "C2H2_Cu_ads1", "host": "C2H2", "dopant": "Cu", "site": "ads1", "depth": 2.0210833082795547, "conv1": -0.00897662, "conv2": -4.50809e-05, "en1": -409.50047588, "en2": -409.5519519, "defecttype": "adsorbate", "extension_factor": 1.183454275001636, "supercell": 441, "dopant_chemical_potential": -3.7298232125, "eform": 3.299055012500012, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 61f8516da9c7578c2355626a8185ec76
username: fafb
key_value_pairs:
  {"name": "C2H2_Au_int2", "host": "C2H2", "dopant": "Au", "site": "int2", "depth": 2.764457058801613, "conv1": -0.000316961, "conv2": -0.00800709, "en1": -396.01434179, "en2": -396.21830941, "defecttype": "adsorbate", "extension_factor": 3.293912424910292, "supercell": 441, "dopant_chemical_potential": -3.2074311425, "eform": 16.1103054325, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: e4debff424cf5ee93a567f75148ac3e4
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Au_int0", "host": "Ti2CO2", "dopant": "Au", "site": "int0", "depth": -0.012403723182934622, "conv1": -0.0140097, "conv2": -0.00479766, "en1": -713.57479685, "en2": -713.64517582, "defecttype": "interstitial", "extension_factor": 1.4345971300491678, "supercell": 441, "dopant_chemical_potential": -3.2074311425, "eform": -164.49243614749992, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 21fe9a5c0e607ae45a705728c850b3d5
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Au_ads2", "host": "Nb4C3", "dopant": "Au", "site": "ads2", "depth": 1.5657149268754873, "conv1": -0.00126121, "conv2": -6.770100000000001e-05, "en1": -1129.01200672, "en2": -1129.00809598, "defecttype": "adsorbate", "extension_factor": 0.9798907399046752, "supercell": 441, "dopant_chemical_potential": -3.2074311425, "eform": -0.6026974575000983, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 22dbbc4c80b7b5346f38e37a80be0216
username: fafb
key_value_pairs:
  {"name": "CNb2O2_W_ads2", "host": "Nb2CO2", "dopant": "W", "site": "ads2", "depth": 2.3273167687751894, "conv1": 0.112319, "conv2": -0.00285857, "en1": -772.60868457, "en2": -772.78636088, "defecttype": "adsorbate", "extension_factor": 1.2108970030901298, "supercell": 441, "dopant_chemical_potential": -12.932701305, "eform": 7.876341095000019, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 6, "converged": false}


unique_id: 38dddda4a216671058a9fdd6d25ceae1
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Y_ads2", "host": "Mo2CO2", "dopant": "Y", "site": "ads2", "depth": 1.523135441547929, "conv1": -0.0725845, "conv2": -0.0970077999999999, "en1": -739.64661562, "en2": -741.00892166, "defecttype": "adsorbate", "extension_factor": 0.940206382119239, "supercell": 441, "dopant_chemical_potential": -6.42870606, "eform": -5.257785260000073, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 9020596576addabd5c00358e67b962fc
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_C_ads0", "host": "Ti2CO2", "dopant": "C", "site": "ads0", "depth": 0.3425957048766593, "conv1": -0.00311725, "conv2": -0.00271351, "en1": -725.19197456, "en2": -725.22913845, "defecttype": "interstitial", "extension_factor": 1.1032945212660374, "supercell": 441, "dopant_chemical_potential": -9.2282470075, "eform": -170.05558291250003, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 3a2e4255378a1f8991ffab501e13eb15
username: fafb
key_value_pairs:
  {"name": "CNb2O2_K_int0", "host": "Nb2CO2", "dopant": "K", "site": "int0", "depth": 8.123218450166125e-06, "conv1": -0.00355059, "conv2": -0.0132024, "en1": -754.59238412, "en2": -754.11804251, "defecttype": "interstitial", "extension_factor": 1.3694439734398125, "supercell": 441, "dopant_chemical_potential": -1.04398594, "eform": 14.655944099999974, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": -3, "converged": true}


unique_id: 8c4e2b0c07e6f36476bef9fff2da8678
username: fafb
key_value_pairs:
  {"name": "C3Nb4_H_int1", "host": "Nb4C3", "dopant": "H", "site": "int1", "depth": -0.6566903693889916, "conv1": -0.00258998, "conv2": -5.1392200000000006e-05, "en1": -1125.73477359, "en2": -1125.73513229, "defecttype": "interstitial", "extension_factor": 1.0198299316820505, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": 2.858201487499999, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: b125dfa85ee2865001056dfb66a3606e
username: fafb
key_value_pairs:
  {"name": "BiITe_Sn_ads4", "host": "BiITe", "dopant": "Sn", "site": "ads4", "depth": -1.8875077529574662, "conv1": -0.66682, "conv2": 0.195071, "en1": -92.67900099, "en2": -92.17495214, "defecttype": "adsorbate", "extension_factor": 1.0289773888081402, "supercell": 331, "dopant_chemical_potential": -3.846099155, "eform": -0.763160625000002, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: b0a3b7273dfce32ef58d4c4330570582
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Tc_ads2", "host": "Nb4C3", "dopant": "Tc", "site": "ads2", "depth": 1.482300314426277, "conv1": 0.2195489999999999, "conv2": -0.0105685, "en1": -1128.5638471, "en2": -1128.72672382, "defecttype": "adsorbate", "extension_factor": 1.2247125344764218, "supercell": 441, "dopant_chemical_potential": -10.341723195, "eform": 6.812966754999947, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 8, "converged": false}


unique_id: 5425468c21a50d9d4460281cb40367a3
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Tc_int0", "host": "Ti2CO2", "dopant": "Tc", "site": "int0", "depth": -0.01105605309842028, "conv1": -0.00724872, "conv2": -0.00747309, "en1": -720.00547599, "en2": -720.12468832, "defecttype": "interstitial", "extension_factor": 1.4373886618836365, "supercell": 441, "dopant_chemical_potential": -10.341723195, "eform": -163.837656595, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: c746077b89c55187238e983528c2d89a
username: fafb
key_value_pairs:
  {"name": "C2H2_Tc_int2", "host": "C2H2", "dopant": "Tc", "site": "int2", "depth": 1.562419249989605, "conv1": -0.564929, "conv2": -0.442817, "en1": -374.1004951000001, "en2": -385.75555685, "defecttype": "adsorbate", "extension_factor": 2.4891404717987924, "supercell": 441, "dopant_chemical_potential": -10.341723195, "eform": 33.70735004500001, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: 9853c81b8e0347a62bc6a02652f3c5e9
username: fafb
key_value_pairs:
  {"name": "BiITe_Lu_ads2", "host": "BiITe", "dopant": "Lu", "site": "ads2", "depth": 1.7503317018134057, "conv1": -0.00390629, "conv2": 0.00179405, "en1": -89.60854524, "en2": -89.6155312, "defecttype": "adsorbate", "extension_factor": 0.8995664461285761, "supercell": 331, "dopant_chemical_potential": -4.452474715, "eform": 2.402635874999993, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": true}


unique_id: e2a3841daccaf13a05aa6facd977afc0
username: fafb
key_value_pairs:
  {"name": "As2_Cu_ads0", "host": "As2", "dopant": "Cu", "site": "ads0", "depth": 4.282738361422737, "conv1": -0.00285816, "conv2": 0.029606, "en1": -80.92657148, "en2": -81.01809011, "defecttype": "adsorbate", "extension_factor": 0.9346875971399328, "supercell": 331, "dopant_chemical_potential": -3.7298232125, "eform": 2.3335364825, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: a91fed9769878c7efaf62d0376956737
username: fafb
key_value_pairs:
  {"name": "C2H2_Sb_int1", "host": "C2H2", "dopant": "Sb", "site": "int1", "depth": -3.0856287455606997, "conv1": 0.035768, "conv2": -0.00428977, "en1": -397.06990727, "en2": -397.74802042, "defecttype": "adsorbate", "extension_factor": 3.6283281670939775, "supercell": 441, "dopant_chemical_potential": -4.14761935, "eform": 15.520782630000026, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: f706def42c222e1eebae5de23d337e0b
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Zn_ads0", "host": "Bi2I6", "dopant": "Zn", "site": "ads0", "depth": 2.383007303326242, "conv1": 0.4057219999999999, "conv2": -0.399787, "en1": -84.36335419, "en2": -84.48112942, "defecttype": "adsorbate", "extension_factor": 1.0045423834133804, "supercell": 221, "dopant_chemical_potential": -1.09682738, "eform": 0.0238306200000046, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: c1276bd347f17846ba90a944666b6a7c
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Sb_ads1", "host": "Nb4C3", "dopant": "Sb", "site": "ads1", "depth": 1.5947140131917394, "conv1": -0.00267791, "conv2": -0.00509152, "en1": -1131.02542723, "en2": -1131.03344349, "defecttype": "adsorbate", "extension_factor": 0.9727639730795856, "supercell": 441, "dopant_chemical_potential": -4.14761935, "eform": -1.6878567600001722, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: bd6d4bab9bbff104c9723fe0cd7a5842
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Sb_int1", "host": "Mo2CO2", "dopant": "Sb", "site": "int1", "depth": 0.016680725562114272, "conv1": -0.070004, "conv2": -0.113353, "en1": -721.52018018, "en2": -727.60733439, "defecttype": "interstitial", "extension_factor": 1.6915721265803176, "supercell": 441, "dopant_chemical_potential": -4.14761935, "eform": 5.862715299999977, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 59a57fcae1d96784df08256296e5afb0
username: fafb
key_value_pairs:
  {"name": "CNb2O2_V_ads0", "host": "Nb2CO2", "dopant": "V", "site": "ads0", "depth": 1.7806439189863825, "conv1": -0.00492758, "conv2": -2.44774e-05, "en1": -773.52542999, "en2": -773.54008085, "defecttype": "adsorbate", "extension_factor": 0.9773742456682992, "supercell": 441, "dopant_chemical_potential": -8.99443121, "eform": 3.18435103, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 405e67a56494c3e05afe9b3af386a24d
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Sb_ads1", "host": "Bi2I6", "dopant": "Sb", "site": "ads1", "depth": 1.09870952024727, "conv1": -0.742863, "conv2": -0.347147, "en1": -89.72802452, "en2": -89.40136004, "defecttype": "adsorbate", "extension_factor": 1.056995879477656, "supercell": 221, "dopant_chemical_potential": -4.14761935, "eform": -1.845608029999993, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: bb1ea558a2a611bbf2e5ea677bdca35e
username: fafb
key_value_pairs:
  {"name": "C2H2_Zn_int0", "host": "C2H2", "dopant": "Zn", "site": "int0", "depth": 0.026818462108362466, "conv1": 0.00502696, "conv2": -0.00969927, "en1": -391.25645188, "en2": -391.56596464, "defecttype": "interstitial", "extension_factor": 1.0603231272093776, "supercell": 441, "dopant_chemical_potential": -1.09682738, "eform": 18.652046440000014, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 9d4e5e8edce7ed0186efa7212f970ad0
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Zn_int0", "host": "Mo2CO2", "dopant": "Zn", "site": "int0", "depth": -0.04654124931735794, "conv1": 0.0216541, "conv2": 0.00823577, "en1": -718.95811786, "en2": -718.80328996, "defecttype": "interstitial", "extension_factor": 2.1312387202768983, "supercell": 441, "dopant_chemical_potential": -1.09682738, "eform": 11.615967759999954, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 10, "converged": true}


unique_id: 6403d8b0a63b49360e24680710b30d76
username: fafb
key_value_pairs:
  {"name": "C2H2_H_int1", "host": "C2H2", "dopant": "H", "site": "int1", "depth": 0.7242843927689839, "conv1": -0.00406649, "conv2": -0.00211541, "en1": -410.19738589, "en2": -410.20280948, "defecttype": "interstitial", "extension_factor": 1.638500135120005, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": 2.313740617500033, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: e4220fd7465d33f821e5538614d7c46c
username: fafb
key_value_pairs:
  {"name": "BiITe_Gd_ads0", "host": "BiITe", "dopant": "Gd", "site": "ads0", "depth": 2.356649375363256, "conv1": 1.14425, "conv2": 0.303045, "en1": -92.01310869, "en2": -92.77559605, "defecttype": "adsorbate", "extension_factor": 0.9548334920149872, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: d9763bf79be498d05b0fef0ec04724d4
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Zn_ads0", "host": "Nb4C3", "dopant": "Zn", "site": "ads0", "depth": 1.6885174833539143, "conv1": -0.00333813, "conv2": -1.93194e-05, "en1": -1125.99983084, "en2": -1125.9986075, "defecttype": "adsorbate", "extension_factor": 0.9778663749118964, "supercell": 441, "dopant_chemical_potential": -1.09682738, "eform": 0.2961872599999744, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: a48cafa5a51ab9ffb3e5c3a09c1986a6
username: fafb
key_value_pairs:
  {"name": "BiITe_K_ads1", "host": "BiITe", "dopant": "K", "site": "ads1", "depth": 2.316942384642097, "conv1": -0.6037239999999999, "conv2": 0.77344, "en1": -91.95106326, "en2": -91.13444687, "defecttype": "adsorbate", "extension_factor": 1.010802832808873, "supercell": 331, "dopant_chemical_potential": -1.04398594, "eform": -2.5247685700000053, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": false}


unique_id: 8ee8a9ae11ac57c65b7cf3e013915b7a
username: fafb
key_value_pairs:
  {"name": "BiITe_Ta_ads1", "host": "BiITe", "dopant": "Ta", "site": "ads1", "depth": 1.7470391421906502, "conv1": 1.01364, "conv2": 0.267828, "en1": -98.64303177, "en2": -97.35264604, "defecttype": "adsorbate", "extension_factor": 0.9282980997098758, "supercell": 331, "dopant_chemical_potential": -11.81970551, "eform": 2.032751830000004, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: db0c4f4ff516abbf53d3a6e167b4d73b
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Tc_ads2", "host": "Bi2I6", "dopant": "Tc", "site": "ads2", "depth": 1.3737906601385363, "conv1": -0.940483, "conv2": 0.218081, "en1": -94.42884146, "en2": -94.46317355, "defecttype": "adsorbate", "extension_factor": 0.9735864381460246, "supercell": 221, "dopant_chemical_potential": -10.341723195, "eform": -0.7133176949999864, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 2, "converged": false}


unique_id: a6044ed643d91201fcf54ca17d12260d
username: fafb
key_value_pairs:
  {"name": "BiITe_Yb_ads3", "host": "BiITe", "dopant": "Yb", "site": "ads3", "depth": -2.3542522578235507, "conv1": 0.6788810000000001, "conv2": -0.174359, "en1": -89.66756114, "en2": -90.06883082, "defecttype": "adsorbate", "extension_factor": 0.969291828827384, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 3cdb71380cc1b859cab379e2fcf85024
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Rb_int4", "host": "Bi2I6", "dopant": "Rb", "site": "int4", "depth": -0.0032259552848962333, "conv1": 0.15137, "conv2": -0.0363549, "en1": -87.93138293, "en2": -88.17003031, "defecttype": "interstitial", "extension_factor": 1.0707001572689832, "supercell": 221, "dopant_chemical_potential": -0.933634225, "eform": -3.8282634249999945, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: a402306f900f8816aeb9c1cb24381aad
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Br_int0", "host": "Nb2CO2", "dopant": "Br", "site": "int0", "depth": 0.0017493171342068533, "conv1": -0.00255403, "conv2": 0.0152321, "en1": -747.61774075, "en2": -747.67849273, "defecttype": "interstitial", "extension_factor": 1.895123102964512, "supercell": 441, "dopant_chemical_potential": -1.64240752625, "eform": 21.693915466249965, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: b21966ce4467b45d11f9e82f610c435b
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Re_ads0", "host": "Nb2CO2", "dopant": "Re", "site": "ads0", "depth": 1.8659472117894091, "conv1": 0.0, "conv2": 0.0, "en1": 0.0, "en2": 0.0, "defecttype": "adsorbate", "extension_factor": 1.000000000000012, "supercell": 441, "dopant_chemical_potential": -12.42760037, "eform": 7.08681764, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 8e1a8f5feb042d3c19e3fd7bf4535aaf
username: fafb
key_value_pairs:
  {"name": "BiITe_Ni_ads0", "host": "BiITe", "dopant": "Ni", "site": "ads0", "depth": 2.1977972891545705, "conv1": 0.29543, "conv2": 0.388753, "en1": -91.27196119, "en2": -91.04524709, "defecttype": "adsorbate", "extension_factor": 0.955972839251979, "supercell": 331, "dopant_chemical_potential": -5.469610195, "eform": 1.990055464999996, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 2, "converged": false}


unique_id: dc5cbb57d94bc5cfa26a1ccbf496e930
username: fafb
key_value_pairs:
  {"name": "Bi2I6_F_ads2", "host": "Bi2I6", "dopant": "F", "site": "ads2", "depth": 0.9825924273235369, "conv1": -0.547868, "conv2": 0.14423, "en1": -86.31220068, "en2": -86.19391098, "defecttype": "interstitial", "extension_factor": 1.025841072538729, "supercell": 221, "dopant_chemical_potential": -1.8299670325, "eform": -0.9558112874999916, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: 618dae282242e1d11f5f923c0591310b
username: fafb
key_value_pairs:
  {"name": "BiITe_Ge_ads2", "host": "BiITe", "dopant": "Ge", "site": "ads2", "depth": 1.379655425076318, "conv1": -0.0450056999999999, "conv2": 0.245982, "en1": -90.17832445, "en2": -90.21709814, "defecttype": "adsorbate", "extension_factor": 1.1005358566188674, "supercell": 331, "dopant_chemical_potential": -4.507869405, "eform": 1.8564636249999955, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": true}


unique_id: 16b720a53b3d17196ed7ef43be32ff3f
username: fafb
key_value_pairs:
  {"name": "BiITe_Mg_ads3", "host": "BiITe", "dopant": "Mg", "site": "ads3", "depth": -2.3328131732311777, "conv1": 0.559075, "conv2": -1.3874799999999998, "en1": -88.40341261, "en2": -89.31169175, "defecttype": "adsorbate", "extension_factor": 1.004656473660827, "supercell": 331, "dopant_chemical_potential": -1.502700195, "eform": -0.2432991949999943, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 9d612c3b67c7439721208004aa113d0e
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Pm_int1", "host": "Ti2CO2", "dopant": "Pm", "site": "int1", "depth": 1.9017931442075975, "conv1": 0.0916275, "conv2": 0.0888947, "en1": -652.21407965, "en2": -664.42452922, "defecttype": "adsorbate", "extension_factor": 12.014043049030596, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 6, "converged": false}


unique_id: a5c3d288d08f9e1cb13ea0788a68e178
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Au_ads2", "host": "Bi2I6", "dopant": "Au", "site": "ads2", "depth": 1.3197282918145254, "conv1": 0.650845, "conv2": -0.352442, "en1": -86.77018029, "en2": -87.58216767, "defecttype": "adsorbate", "extension_factor": 0.977788848543803, "supercell": 221, "dopant_chemical_potential": -3.2074311425, "eform": -0.9666038674999972, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: e22bb16366ccc424ae5b3dcd507b9ff0
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_B_ads1", "host": "Ti2CO2", "dopant": "B", "site": "ads1", "depth": 1.4757780955136874, "conv1": 0.0244865, "conv2": 0.00555271, "en1": -719.72578712, "en2": -720.28303261, "defecttype": "adsorbate", "extension_factor": 1.082402554618746, "supercell": 441, "dopant_chemical_potential": -6.7059564875, "eform": -167.6317675924999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 72c69fdb592df7f1df13050dd92732c5
username: fafb
key_value_pairs:
  {"name": "As2_Zn_int1", "host": "As2", "dopant": "Zn", "site": "int1", "depth": -0.0024115470590464713, "conv1": 0.00243281, "conv2": 0.0008671719999999, "en1": -77.10367845, "en2": -77.72096333, "defecttype": "interstitial", "extension_factor": 1.1652888973511295, "supercell": 331, "dopant_chemical_potential": -1.09682738, "eform": 2.997667429999999, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: caadef9eaabecb3d63d3692fa55ac074
username: fafb
key_value_pairs:
  {"name": "C2H2_Zr_ads2", "host": "C2H2", "dopant": "Zr", "site": "ads2", "depth": 2.2952139388465107, "conv1": -0.00359319, "conv2": -0.00543154, "en1": -411.51441601, "en2": -411.56519398, "defecttype": "adsorbate", "extension_factor": 1.0615987282355106, "supercell": 441, "dopant_chemical_potential": -8.521698665, "eform": 6.077688385000013, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 48c89dc667ba1efd5bc33494431b36ff
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Zr_ads0", "host": "Ti2CO2", "dopant": "Zr", "site": "ads0", "depth": 1.7629237741601493, "conv1": 0.000704377, "conv2": -0.000196767, "en1": -725.08530522, "en2": -725.10232307, "defecttype": "adsorbate", "extension_factor": 0.9572803294262192, "supercell": 441, "dopant_chemical_potential": -8.521698665, "eform": -170.63531587499995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 897cd1b26a3344daa352dc0acc86d65a
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Zr_ads2", "host": "Mo2CO2", "dopant": "Zr", "site": "ads2", "depth": 1.3860989004566988, "conv1": -0.141214, "conv2": -0.0364886999999999, "en1": -741.76986138, "en2": -742.8371498, "defecttype": "adsorbate", "extension_factor": 0.9554184963156148, "supercell": 441, "dopant_chemical_potential": -8.521698665, "eform": -4.993020795000037, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 6c5a0b6cfe3b1a2365d400347066b037
username: fafb
key_value_pairs:
  {"name": "BiITe_W_int3", "host": "BiITe", "dopant": "W", "site": "int3", "depth": 0.28833462888832523, "conv1": -0.00257679, "conv2": -0.0040043, "en1": -94.51487735, "en2": -94.56217226, "defecttype": "interstitial", "extension_factor": 1.0696833647464303, "supercell": 331, "dopant_chemical_potential": -12.932701305, "eform": 5.936221405000002, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 4, "converged": true}


unique_id: 755a00fffb4088ec8981e904537ca096
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Te_int0", "host": "Mo2CO2", "dopant": "Te", "site": "int0", "depth": 0.023836506104413017, "conv1": -0.0262221, "conv2": 0.00215085, "en1": -714.89431535, "en2": -714.98452816, "defecttype": "interstitial", "extension_factor": 3.014474887116384, "supercell": 441, "dopant_chemical_potential": -3.14365439, "eform": 17.481556570000016, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 12, "converged": true}


unique_id: 83aa9d1e4fffab80b566f405e934ec41
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Te_ads0", "host": "Nb4C3", "dopant": "Te", "site": "ads0", "depth": 1.679140641932664, "conv1": -0.00152359, "conv2": -3.50664e-05, "en1": -1130.05589716, "en2": -1130.0554494, "defecttype": "adsorbate", "extension_factor": 0.9569411791475462, "supercell": 441, "dopant_chemical_potential": -3.14365439, "eform": -1.713827630000134, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: d36090e406b9d986ed134756a1b17795
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ba_int2", "host": "Bi2I6", "dopant": "Ba", "site": "int2", "depth": -0.1323574466249844, "conv1": 0.303213, "conv2": 0.406634, "en1": -91.89299496, "en2": -91.77386832, "defecttype": "interstitial", "extension_factor": 1.1578926370572262, "supercell": 221, "dopant_chemical_potential": -1.90654936, "eform": -6.459186299999999, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 249bb074ddadbd076d3dcbcb598984cd
username: fafb
key_value_pairs:
  {"name": "C2H2_Te_int0", "host": "C2H2", "dopant": "Te", "site": "int0", "depth": 0.02398212141248714, "conv1": -1.35825, "conv2": -1.06062, "en1": -357.86054517, "en2": -373.26230747, "defecttype": "interstitial", "extension_factor": 1.4407222689189667, "supercell": 441, "dopant_chemical_potential": -3.14365439, "eform": 39.00253062000002, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 286516d35768ae501932f403f45458cb
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Cr_int2", "host": "Bi2I6", "dopant": "Cr", "site": "int2", "depth": -0.21915010730183243, "conv1": 0.262006, "conv2": -0.602757, "en1": -94.37515094, "en2": -95.52859948, "defecttype": "interstitial", "extension_factor": 1.0242303959082375, "supercell": 221, "dopant_chemical_potential": -9.512811205, "eform": -2.6076556149999903, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -3, "converged": false}


unique_id: c17607eed5b1dbe72349767344b0e7b6
username: fafb
key_value_pairs:
  {"name": "BiITe_Ru_ads3", "host": "BiITe", "dopant": "Ru", "site": "ads3", "depth": -2.2447601193161777, "conv1": 1.41228, "conv2": -0.763542, "en1": -91.46607909, "en2": -92.61437106, "defecttype": "adsorbate", "extension_factor": 0.9789377972231088, "supercell": 331, "dopant_chemical_potential": -9.241992205, "eform": 4.193313505000004, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 6, "converged": false}


unique_id: e7eb1b32189dd27d77ecb6f1e9a65ec2
username: fafb
key_value_pairs:
  {"name": "As2_B_ads2", "host": "As2", "dopant": "B", "site": "ads2", "depth": 1.225316659711788, "conv1": -0.00371097, "conv2": -0.00144401, "en1": -84.34798279, "en2": -84.67392601, "defecttype": "adsorbate", "extension_factor": 1.329206139571084, "supercell": 331, "dopant_chemical_potential": -6.7059564875, "eform": 1.6538338575000004, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 26ffea1609cc440893f6ec19d854027d
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Bi_ads1", "host": "Nb2CO2", "dopant": "Bi", "site": "ads1", "depth": 1.7365822976288072, "conv1": -4.51129, "conv2": -1.7144400000000002, "en1": -778.48300624, "en2": -776.97676475, "defecttype": "adsorbate", "extension_factor": 1.0067179268898736, "supercell": 441, "dopant_chemical_potential": -3.8828783716666666, "eform": -5.363885708333381, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": -1, "converged": false}


unique_id: b06e58ef8aaea18e5b32c2555ff74316
username: fafb
key_value_pairs:
  {"name": "CNb2O2_P_ads2", "host": "Nb2CO2", "dopant": "P", "site": "ads2", "depth": 1.25082319863231, "conv1": -0.00263848, "conv2": -9.44201e-05, "en1": -769.17766939, "en2": -769.17946662, "defecttype": "adsorbate", "extension_factor": 0.9660661100687288, "supercell": 441, "dopant_chemical_potential": -5.37555892, "eform": 3.926092970000009, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: dab7505cd282654362736d993265964d
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Co_ads2", "host": "Bi2I6", "dopant": "Co", "site": "ads2", "depth": 1.041241752546209, "conv1": 0.831982, "conv2": -1.20924, "en1": -91.10737861, "en2": -92.06387926, "defecttype": "adsorbate", "extension_factor": 0.9869741089255014, "supercell": 221, "dopant_chemical_potential": -7.035318725, "eform": -1.6204278749999863, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 4, "converged": false}


unique_id: 78f9f86aa936eafab54f088f7c1f25b2
username: fafb
key_value_pairs:
  {"name": "BiITe_Rh_int3", "host": "BiITe", "dopant": "Rh", "site": "int3", "depth": 0.47049252117018503, "conv1": -0.13489, "conv2": -0.330282, "en1": -95.70417614, "en2": -95.92186895, "defecttype": "interstitial", "extension_factor": 1.0624591353767172, "supercell": 331, "dopant_chemical_potential": -7.24930329, "eform": -1.1068733000000035, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 7c1f356c854f3ec52cbaed941c42e993
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ag_ads2", "host": "Nb2CO2", "dopant": "Ag", "site": "ads2", "depth": 1.7227422982743354, "conv1": -0.00265267, "conv2": -8.4043e-05, "en1": -768.77599065, "en2": -768.77700948, "defecttype": "adsorbate", "extension_factor": 1.0492843086685957, "supercell": 441, "dopant_chemical_potential": -2.7174974175, "eform": 1.6704886075000345, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 633c69c7439ee0010cbc602acd40a8f0
username: fafb
key_value_pairs:
  {"name": "BiITe_C_ads5", "host": "BiITe", "dopant": "C", "site": "ads5", "depth": -0.8681266554193117, "conv1": -0.174506, "conv2": 0.768446, "en1": -93.59003117, "en2": -94.03529286, "defecttype": "interstitial", "extension_factor": 1.0676037679848978, "supercell": 331, "dopant_chemical_potential": -9.2282470075, "eform": 2.7586465075000017, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 6072741ef61a3d91b42c7154cfd18796
username: fafb
key_value_pairs:
  {"name": "BiITe_In_ads2", "host": "BiITe", "dopant": "In", "site": "ads2", "depth": 1.5388046288925452, "conv1": -1.28365, "conv2": -0.134481, "en1": -92.66155826, "en2": -92.20614746, "defecttype": "adsorbate", "extension_factor": 0.997019658642857, "supercell": 331, "dopant_chemical_potential": -2.5362335, "eform": -2.1042215999999967, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 2, "converged": false}


unique_id: 655ad7e8ec1bffcf59ad647baf5cf5e9
username: fafb
key_value_pairs:
  {"name": "BiITe_Si_ads4", "host": "BiITe", "dopant": "Si", "site": "ads4", "depth": -1.6540491913940212, "conv1": -0.189157, "conv2": -0.67299, "en1": -93.09772672, "en2": -93.60333385, "defecttype": "adsorbate", "extension_factor": 1.0630892550942432, "supercell": 331, "dopant_chemical_potential": -5.420370725, "eform": -0.6172707649999989, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 25cd8d291b01086719531ada285ad874
username: fafb
key_value_pairs:
  {"name": "C2H2_Se_int1", "host": "C2H2", "dopant": "Se", "site": "int1", "depth": -2.8592008692335833, "conv1": -0.158754, "conv2": 0.02179, "en1": -402.0739319, "en2": -409.83399536, "defecttype": "adsorbate", "extension_factor": 2.2392480180459025, "supercell": 441, "dopant_chemical_potential": -3.5038482133333333, "eform": 2.791036553333333, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: eddd0e70af54abc0553a79ce9e84ede9
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Se_ads1", "host": "Nb4C3", "dopant": "Se", "site": "ads1", "depth": 1.5338271724021635, "conv1": -0.00459258, "conv2": -7.64887e-05, "en1": -1131.75048208, "en2": -1131.73923885, "defecttype": "adsorbate", "extension_factor": 0.9691367181942344, "supercell": 441, "dopant_chemical_potential": -3.5038482133333333, "eform": -3.0374232566667496, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 7d23379c716e54b6634ddf3169d05b10
username: fafb
key_value_pairs:
  {"name": "BiITe_Na_ads4", "host": "BiITe", "dopant": "Na", "site": "ads4", "depth": -2.0303165220466823, "conv1": -0.3148829999999999, "conv2": -0.8228709999999999, "en1": -91.01621573, "en2": -91.43362559, "defecttype": "adsorbate", "extension_factor": 1.0055201367916784, "supercell": 331, "dopant_chemical_potential": -1.3120441066666666, "eform": -2.5558891233333387, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": false}


unique_id: 82446fdfecd810e28af9adcb17dd9b6d
username: fafb
key_value_pairs:
  {"name": "C2H2_O_int2", "host": "C2H2", "dopant": "O", "site": "int2", "depth": 2.28855610469186, "conv1": -0.0256310999999999, "conv2": -0.209025, "en1": -378.93093577, "en2": -411.37292326, "defecttype": "adsorbate", "extension_factor": 1.6928474957456414, "supercell": 441, "dopant_chemical_potential": -4.953416425, "eform": 2.7016768650000245, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": -1, "converged": true}


unique_id: d8b96414fb1de638593ac35089c92733
username: fafb
key_value_pairs:
  {"name": "As2_Te_int1", "host": "As2", "dopant": "Te", "site": "int1", "depth": -0.00294059412025433, "conv1": 0.0127978, "conv2": 0.00468806, "en1": -76.89640559, "en2": -76.93660053, "defecttype": "interstitial", "extension_factor": 1.1858674608594684, "supercell": 331, "dopant_chemical_potential": -3.14365439, "eform": 5.828857239999996, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: ac3fac16022520fcb06e01005716c9f9
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Y_int0", "host": "Ti2CO2", "dopant": "Y", "site": "int0", "depth": 0.06871421354074621, "conv1": -0.0115188, "conv2": 0.00272578, "en1": -719.40134323, "en2": -719.45529329, "defecttype": "interstitial", "extension_factor": 1.4281495318572226, "supercell": 441, "dopant_chemical_potential": -6.42870606, "eform": -167.08127869999996, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: de56e3a26a9d4243605af9e1f7ec4539
username: fafb
key_value_pairs:
  {"name": "CMo2O2_S_ads2", "host": "Mo2CO2", "dopant": "S", "site": "ads2", "depth": 1.5111864890750282, "conv1": -0.00309693, "conv2": -0.000114091, "en1": -734.59173034, "en2": -734.59502597, "defecttype": "adsorbate", "extension_factor": 1.1363058598126088, "supercell": 441, "dopant_chemical_potential": -3.50545684, "eform": -1.7671387900000692, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 491c3be499ec225440fb53687790632a
username: fafb
key_value_pairs:
  {"name": "BiITe_N_ads5", "host": "BiITe", "dopant": "N", "site": "ads5", "depth": -0.9341322067592431, "conv1": 1.37191, "conv2": -1.00503, "en1": -92.83652256, "en2": -94.16175652, "defecttype": "interstitial", "extension_factor": 1.0640098610970072, "supercell": 331, "dopant_chemical_potential": -8.34141351, "eform": 1.7453493500000032, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 3, "converged": false}


unique_id: 9e9bc941e35e82c84c89164e1fb7de82
username: fafb
key_value_pairs:
  {"name": "Bi2I6_La_int3", "host": "Bi2I6", "dopant": "La", "site": "int3", "depth": 0.4265933453371497, "conv1": 0.341902, "conv2": 1.05598, "en1": -95.01880372, "en2": -95.58737223, "defecttype": "interstitial", "extension_factor": 1.1677956760931725, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 945a4e0c6b1a03bf6f9531e001d71ba9
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Si_ads0", "host": "Bi2I6", "dopant": "Si", "site": "ads0", "depth": 2.267377340578831, "conv1": 0.576494, "conv2": 0.0753863, "en1": -88.20664531, "en2": -87.58553114, "defecttype": "adsorbate", "extension_factor": 1.0118974011268642, "supercell": 221, "dopant_chemical_potential": -5.420370725, "eform": 1.2429722450000058, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 611b94b48857e09c3fa631d9c2806e22
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Hf_ads0", "host": "Nb2CO2", "dopant": "Hf", "site": "ads0", "depth": 1.7468360485259007, "conv1": -0.00321211, "conv2": -6.95177e-05, "en1": -774.39428315, "en2": -774.45886451, "defecttype": "adsorbate", "extension_factor": 0.9523302193811576, "supercell": 441, "dopant_chemical_potential": -9.92359994, "eform": 3.1947360999999703, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 953d3d472778b16796c6636812cb0bfe
username: fafb
key_value_pairs:
  {"name": "BiITe_Er_ads2", "host": "BiITe", "dopant": "Er", "site": "ads2", "depth": 1.7390753927623714, "conv1": -0.00428491, "conv2": -0.0014663, "en1": -89.66519859, "en2": -89.66802844, "defecttype": "adsorbate", "extension_factor": 0.8916317132665734, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": true}


unique_id: fcc1d6f16e5d7502ae70d1aacf2abca7
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Mg_int0", "host": "Nb2CO2", "dopant": "Mg", "site": "int0", "depth": 0.009205443197735957, "conv1": 0.00745898, "conv2": -0.00027502, "en1": -759.78192937, "en2": -759.85549653, "defecttype": "interstitial", "extension_factor": 1.3453550020214189, "supercell": 441, "dopant_chemical_potential": -1.502700195, "eform": 9.377204334999998, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: a2243cc4c144862f367467cb193a98d9
username: fafb
key_value_pairs:
  {"name": "BiITe_Re_int3", "host": "BiITe", "dopant": "Re", "site": "int3", "depth": 0.5618008872775058, "conv1": -0.00266246, "conv2": -0.00175288, "en1": -94.25434431, "en2": -94.2705905, "defecttype": "interstitial", "extension_factor": 1.0460635838368175, "supercell": 331, "dopant_chemical_potential": -12.42760037, "eform": 5.722702230000002, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 3, "converged": true}


unique_id: e15df7d5c4a915215cb54ce3ce012569
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Al_int4", "host": "Bi2I6", "dopant": "Al", "site": "int4", "depth": 0.0036978458273427355, "conv1": -0.327454, "conv2": 0.0661728999999999, "en1": -90.82030759, "en2": -90.72740534, "defecttype": "interstitial", "extension_factor": 1.0240647659013278, "supercell": 221, "dopant_chemical_potential": -3.7374191225, "eform": -3.581853557499997, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: fd5f783cb392e8b786bb54ed20a02d41
username: fafb
key_value_pairs:
  {"name": "As2_O_ads2", "host": "As2", "dopant": "O", "site": "ads2", "depth": 0.4055746618320916, "conv1": 0.0719702, "conv2": -0.125052, "en1": -83.27829613, "en2": -83.39214681, "defecttype": "interstitial", "extension_factor": 1.0751665075990031, "supercell": 331, "dopant_chemical_potential": -4.953416425, "eform": 1.1830729950000034, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: f8142656f89c44b3d14a1f3dba293ec5
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_H_ads2", "host": "Ti2CO2", "dopant": "H", "site": "ads2", "depth": 0.8310390425363031, "conv1": -0.00355205, "conv2": 0.00031119, "en1": -719.81305185, "en2": -719.83422154, "defecttype": "interstitial", "extension_factor": 1.0113545535243882, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": -170.4935466125, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: a7b803caa210fa31e554910d9666bff3
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Mo_ads0", "host": "Nb4C3", "dopant": "Mo", "site": "ads0", "depth": 1.889996385574053, "conv1": -0.00472538, "conv2": 0.0282726, "en1": -1132.5252257000002, "en2": -1130.71779478, "defecttype": "adsorbate", "extension_factor": 0.92048539955319, "supercell": 441, "dopant_chemical_potential": -10.90733766, "eform": 5.387510259999832, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 492dd734f3587ccce6215bb7124edf56
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Mo_int0", "host": "Mo2CO2", "dopant": "Mo", "site": "int0", "depth": 0.5840251392744203, "conv1": -0.00330395, "conv2": 6.331159999999999e-05, "en1": -727.19469166, "en2": -727.45057407, "defecttype": "interstitial", "extension_factor": 3.0390586883487187, "supercell": 441, "dopant_chemical_potential": -10.90733766, "eform": 12.779193929999964, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 13, "converged": true}


unique_id: 56f6a12f21059121b5631a1b25393f39
username: fafb
key_value_pairs:
  {"name": "C2H2_Mo_int0", "host": "C2H2", "dopant": "Mo", "site": "int0", "depth": 0.01262931401181569, "conv1": -0.0870103, "conv2": -0.222189, "en1": -336.16893232, "en2": -336.90525093, "defecttype": "interstitial", "extension_factor": 8.342553781118767, "supercell": 441, "dopant_chemical_potential": -10.90733766, "eform": 83.12327042999998, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 16, "converged": false}


unique_id: 3425ac737391152ee52574059273654e
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Na_ads0", "host": "Bi2I6", "dopant": "Na", "site": "ads0", "depth": 2.542499852511329, "conv1": 0.09375, "conv2": -1.27918, "en1": -86.82344678, "en2": -87.76581718, "defecttype": "adsorbate", "extension_factor": 0.9908439566966332, "supercell": 221, "dopant_chemical_potential": -1.3120441066666666, "eform": -3.045640413333325, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: f9275dbac7f689798abefb88973eb890
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Xe_int1", "host": "Bi2I6", "dopant": "Xe", "site": "int1", "depth": 0.005821435226909123, "conv1": -0.00262944, "conv2": 0.000835241, "en1": -81.80909973, "en2": -81.86349803, "defecttype": "interstitial", "extension_factor": 1.3302347676052169, "supercell": 221, "dopant_chemical_potential": -0.04017684, "eform": 1.5848114700000044, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": true}


unique_id: d466441272f18d04c45ecb56497e78b9
username: fafb
key_value_pairs:
  {"name": "As2_Mo_int1", "host": "As2", "dopant": "Mo", "site": "int1", "depth": 0.0028231801245791307, "conv1": -0.00492785, "conv2": 0.000449256, "en1": -86.96895252, "en2": -87.08787571, "defecttype": "interstitial", "extension_factor": 1.1640809202211455, "supercell": 331, "dopant_chemical_potential": -10.90733766, "eform": 3.4412653299999967, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 1ad231d4fc75819b09439567d2b4b4a4
username: fafb
key_value_pairs:
  {"name": "BiITe_Nb_ads1", "host": "BiITe", "dopant": "Nb", "site": "ads1", "depth": 1.7774474868945875, "conv1": 0.459034, "conv2": 0.8452620000000001, "en1": -101.08588947, "en2": -102.45843643, "defecttype": "adsorbate", "extension_factor": 0.968672430685488, "supercell": 331, "dopant_chemical_potential": -10.22726841, "eform": -4.665475660000006, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 9d4fd63666966860ea4d417cfd41e129
username: fafb
key_value_pairs:
  {"name": "C2H2_B_int2", "host": "C2H2", "dopant": "B", "site": "int2", "depth": 1.963178404042871, "conv1": -0.00980679, "conv2": -0.000734441, "en1": -409.7109952, "en2": -409.74466381, "defecttype": "adsorbate", "extension_factor": 1.5323726953064598, "supercell": 441, "dopant_chemical_potential": -6.7059564875, "eform": 6.082476377499997, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 7a167cfb339b78fe3403fdfe39201899
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ti_ads2", "host": "Nb4C3", "dopant": "Ti", "site": "ads2", "depth": 1.5830946176410452, "conv1": 4.42702, "conv2": -0.6158939999999999, "en1": -1132.43331681, "en2": -1132.5077247000002, "defecttype": "adsorbate", "extension_factor": 0.9634113266285956, "supercell": 441, "dopant_chemical_potential": -7.834724325, "eform": 0.5249670049999828, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 9, "converged": false}


unique_id: 84be578deb81d2722b31214e304cadaf
username: fafb
key_value_pairs:
  {"name": "BiITe_Br_ads3", "host": "BiITe", "dopant": "Br", "site": "ads3", "depth": -2.2782551941536426, "conv1": 0.514138, "conv2": 0.683643, "en1": -88.58490483, "en2": -88.49320409, "defecttype": "adsorbate", "extension_factor": 1.0148959538211708, "supercell": 331, "dopant_chemical_potential": -1.64240752625, "eform": 0.7148957962499938, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 2, "converged": false}


unique_id: a4807bc4b017dfe726bb380d0c8690b8
username: fafb
key_value_pairs:
  {"name": "C2H2_Ti_int2", "host": "C2H2", "dopant": "Ti", "site": "int2", "depth": 2.247425153960155, "conv1": -0.139243, "conv2": -0.0593832, "en1": -403.15286964, "en2": -403.2848051, "defecttype": "adsorbate", "extension_factor": 1.7855010373118432, "supercell": 441, "dopant_chemical_potential": -7.834724325, "eform": 13.671102924999987, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 6, "converged": false}


unique_id: 39ac3c2ee6f6e1bf7c8912c339663c0c
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ti_int0", "host": "Ti2CO2", "dopant": "Ti", "site": "int0", "depth": 0.9474077997317548, "conv1": -7.09114e-05, "conv2": -0.066946, "en1": -722.24366575, "en2": -722.37259131, "defecttype": "interstitial", "extension_factor": 1.1185208966877709, "supercell": 441, "dopant_chemical_potential": -7.834724325, "eform": -168.5925584549999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 46a67c799543a2793619c72a9dc53826
username: fafb
key_value_pairs:
  {"name": "BiITe_Pd_ads2", "host": "BiITe", "dopant": "Pd", "site": "ads2", "depth": 1.4452180779553758, "conv1": 0.816651, "conv2": -0.331619, "en1": -93.7318105, "en2": -94.24052244, "defecttype": "adsorbate", "extension_factor": 0.9838920056766725, "supercell": 331, "dopant_chemical_potential": -5.223210975, "eform": -1.451619105000007, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 4cd4dd305c583e1a1b850f00257bd6a7
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Mn_ads2", "host": "Nb4C3", "dopant": "Mn", "site": "ads2", "depth": 1.4611128570173637, "conv1": -0.00192482, "conv2": -0.0682216, "en1": -1132.74030134, "en2": -1132.85621512, "defecttype": "adsorbate", "extension_factor": 0.968755500980144, "supercell": 441, "dopant_chemical_potential": -8.9133661725, "eform": 1.255118432500021, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 4bba833a80646b19cecc4f27e1b79d7f
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ho_ads2", "host": "Mo2CO2", "dopant": "Ho", "site": "ads2", "depth": 1.5165233841046633, "conv1": 0.0382203, "conv2": -0.0259634, "en1": -737.47577035, "en2": -737.84680488, "defecttype": "adsorbate", "extension_factor": 0.9416342942885276, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 4826366c15f46bc406130f2041086da9
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Mn_int0", "host": "Ti2CO2", "dopant": "Mn", "site": "int0", "depth": -0.00807035485313161, "conv1": 0.0156878999999999, "conv2": -5.46851e-05, "en1": -725.04134163, "en2": -725.07794977, "defecttype": "interstitial", "extension_factor": 1.118714623359484, "supercell": 441, "dopant_chemical_potential": -8.9133661725, "eform": -170.2192750675, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: da334900db3d65611adbd8fe2b349747
username: fafb
key_value_pairs:
  {"name": "C2H2_Mn_int2", "host": "C2H2", "dopant": "Mn", "site": "int2", "depth": 2.0248289759555957, "conv1": -0.0830268999999999, "conv2": 0.0532083, "en1": -405.40121675, "en2": -405.30007843, "defecttype": "adsorbate", "extension_factor": 1.7633265834715637, "supercell": 441, "dopant_chemical_potential": -8.9133661725, "eform": 12.734471442500034, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: 212c45a9dc2c846e37e4a8b824250f0f
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ho_ads0", "host": "Ti2CO2", "dopant": "Ho", "site": "ads0", "depth": 1.8171413567962271, "conv1": -0.00452063, "conv2": -0.00265658, "en1": -723.25980679, "en2": -723.27906675, "defecttype": "adsorbate", "extension_factor": 0.9486754647448596, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 9fc3475b2fb2f3c99475d485396140ea
username: fafb
key_value_pairs:
  {"name": "C2H2_Ho_ads2", "host": "C2H2", "dopant": "Ho", "site": "ads2", "depth": 2.7607827243926577, "conv1": -0.0892044999999999, "conv2": -0.00196159, "en1": -409.49294839, "en2": -409.51948707, "defecttype": "adsorbate", "extension_factor": 1.1672902799082605, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 160c75101806e9fc2e986f325c040845
username: fafb
key_value_pairs:
  {"name": "C2H2_Os_int1", "host": "C2H2", "dopant": "Os", "site": "int1", "depth": -2.783595813141969, "conv1": 0.857951, "conv2": -0.25498, "en1": -390.71603684, "en2": -396.25467884, "defecttype": "adsorbate", "extension_factor": 3.2652871082766937, "supercell": 441, "dopant_chemical_potential": -11.25578988, "eform": 24.122294740000022, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": -2, "converged": false}


unique_id: 92d947e68c93401d14ded18716f69db8
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_I_ads0", "host": "Ti2CO2", "dopant": "I", "site": "ads0", "depth": 1.8844157846761842, "conv1": -0.00380137, "conv2": -0.00210193, "en1": -719.46683476, "en2": -719.30620099, "defecttype": "adsorbate", "extension_factor": 1.092550575990433, "supercell": 441, "dopant_chemical_potential": -1.522929255, "eform": -171.83796320499994, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: da5e7a9353c41335602ea3452e54480d
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Os_ads1", "host": "Nb4C3", "dopant": "Os", "site": "ads1", "depth": 2.347962381057996, "conv1": -0.00223365, "conv2": -0.0457376999999999, "en1": -1134.69246135, "en2": -1128.51378149, "defecttype": "adsorbate", "extension_factor": 0.930359394783731, "supercell": 441, "dopant_chemical_potential": -11.25578988, "eform": 7.939975769999981, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 1ea50872987aac6fbbba866fa2f70d9f
username: fafb
key_value_pairs:
  {"name": "As2_Sn_int1", "host": "As2", "dopant": "Sn", "site": "int1", "depth": -0.003834109351318361, "conv1": -0.000830075, "conv2": 0.192185, "en1": -77.13259976, "en2": -77.46048384, "defecttype": "interstitial", "extension_factor": 1.3196918362397658, "supercell": 331, "dopant_chemical_potential": -3.846099155, "eform": 6.007418695000008, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: b26458be10a2ecbe7023424289cce765
username: fafb
key_value_pairs:
  {"name": "As2_Dy_ads0", "host": "As2", "dopant": "Dy", "site": "ads0", "depth": 7.214307092231357, "conv1": -0.0207372, "conv2": -0.0122404, "en1": -81.39662357, "en2": -81.45697145, "defecttype": "adsorbate", "extension_factor": 0.8898055678956435, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 831841c82b23d239502242c91e042643
username: fafb
key_value_pairs:
  {"name": "Bi2I6_W_int0", "host": "Bi2I6", "dopant": "W", "site": "int0", "depth": -0.022594105886451582, "conv1": -1.86461, "conv2": -0.0988942, "en1": -96.14077218, "en2": -95.45036821, "defecttype": "interstitial", "extension_factor": 1.2234462866479034, "supercell": 221, "dopant_chemical_potential": -12.932701305, "eform": 0.8904657550000135, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: b7feb72971479aace345692c8551bb60
username: fafb
key_value_pairs:
  {"name": "BiITe_Sm_ads2", "host": "BiITe", "dopant": "Sm", "site": "ads2", "depth": 1.838118030086977, "conv1": 0.0654454, "conv2": -0.156725, "en1": -96.5299717, "en2": -96.3561777, "defecttype": "adsorbate", "extension_factor": 0.9508549339190616, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: a9da94c02be6a443c33a22b361e7617b
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Pt_ads1", "host": "Nb2CO2", "dopant": "Pt", "site": "ads1", "depth": 1.5546849302277543, "conv1": -0.00249064, "conv2": 0.00138646, "en1": -769.82733694, "en2": -769.83343929, "defecttype": "adsorbate", "extension_factor": 0.9444892783334876, "supercell": 441, "dopant_chemical_potential": -6.1156370275, "eform": 4.01219840749998, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: b11b10ece23c61960ddcb7b036365f4a
username: fafb
key_value_pairs:
  {"name": "BiITe_F_ads1", "host": "BiITe", "dopant": "F", "site": "ads1", "depth": 0.9827200088845567, "conv1": -1.61587, "conv2": -0.0146216, "en1": -92.31466175, "en2": -91.35699689, "defecttype": "interstitial", "extension_factor": 1.0486846630640945, "supercell": 331, "dopant_chemical_potential": -1.8299670325, "eform": -1.9613374975000049, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 102537ebe09e86af1966a715c8cb34f5
username: fafb
key_value_pairs:
  {"name": "BiITe_Tl_ads1", "host": "BiITe", "dopant": "Tl", "site": "ads1", "depth": 2.02319725717067, "conv1": 0.457563, "conv2": -0.0710944, "en1": -90.43121365, "en2": -90.90710956, "defecttype": "adsorbate", "extension_factor": 1.0625399773372362, "supercell": 331, "dopant_chemical_potential": -2.229339995, "eform": -1.1120772049999952, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 5acbc341631f6efe344014467ce0006a
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Fe_int3", "host": "Bi2I6", "dopant": "Fe", "site": "int3", "depth": 0.4984692917237936, "conv1": 0.497647, "conv2": -0.166695, "en1": -94.07923002, "en2": -93.46039764, "defecttype": "interstitial", "extension_factor": 1.0474321812391043, "supercell": 221, "dopant_chemical_potential": -8.24112909, "eform": -1.8111358899999903, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: ff0234406cee48fc32c554ab1b6414ad
username: fafb
key_value_pairs:
  {"name": "Bi2I6_V_int2", "host": "Bi2I6", "dopant": "V", "site": "int2", "depth": -0.22346956694682832, "conv1": -0.355403, "conv2": 0.554714, "en1": -95.24401259, "en2": -94.61833831, "defecttype": "interstitial", "extension_factor": 1.0360666933356422, "supercell": 221, "dopant_chemical_potential": -8.99443121, "eform": -2.215774439999992, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: ccc40da2cc85bec0a29ddc5b9514d9b0
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ru_int0", "host": "Nb2CO2", "dopant": "Ru", "site": "int0", "depth": 0.18273820152948256, "conv1": -0.121754, "conv2": -0.000564966, "en1": -764.92406022, "en2": -765.62544539, "defecttype": "interstitial", "extension_factor": 1.4062568572141148, "supercell": 441, "dopant_chemical_potential": -9.241992205, "eform": 11.346547485, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: cb2a7a9bee23c358c62d0362a7ad59e2
username: fafb
key_value_pairs:
  {"name": "BiITe_Sb_ads5", "host": "BiITe", "dopant": "Sb", "site": "ads5", "depth": -1.6068880927250992, "conv1": -0.205512, "conv2": -0.1295859999999999, "en1": -92.87131974, "en2": -93.01254774, "defecttype": "adsorbate", "extension_factor": 1.0456683019720736, "supercell": 331, "dopant_chemical_potential": -4.14761935, "eform": -1.299236030000002, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: e0df796d867fb996f2b2afe6bb639d0e
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Be_int4", "host": "Bi2I6", "dopant": "Be", "site": "int4", "depth": -0.0005122581765050932, "conv1": 1.03871, "conv2": 0.191621, "en1": -88.21998663, "en2": -88.94349738, "defecttype": "interstitial", "extension_factor": 1.0244796394533868, "supercell": 221, "dopant_chemical_potential": -3.758531975, "eform": -1.77683274499999, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 4260d41cc9b37b2d6272866f0136a238
username: fafb
key_value_pairs:
  {"name": "As2_H_ads1", "host": "As2", "dopant": "H", "site": "ads1", "depth": 1.7908675964757461, "conv1": -0.0018085, "conv2": -0.00246496, "en1": -82.09267898, "en2": -82.12360775, "defecttype": "adsorbate", "extension_factor": 1.5976401191737308, "supercell": 331, "dopant_chemical_potential": -3.3953663975, "eform": 0.8935620274999979, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: d99471c6ea65d530ee90cfbf8ec839bf
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_O_ads1", "host": "Ti2CO2", "dopant": "O", "site": "ads1", "depth": 0.7054829909449493, "conv1": 0.0119069, "conv2": -0.000520451, "en1": -721.16424341, "en2": -721.22086509, "defecttype": "interstitial", "extension_factor": 1.1171886714664707, "supercell": 441, "dopant_chemical_potential": -4.953416425, "eform": -170.3221401349999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: f33aec53b2670d17c306bfca418b1be1
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Dy_ads1", "host": "Mo2CO2", "dopant": "Dy", "site": "ads1", "depth": 1.57442160621507, "conv1": 0.1072849999999999, "conv2": -0.128866, "en1": -736.35942376, "en2": -737.25127007, "defecttype": "adsorbate", "extension_factor": 0.9174270655836492, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: d9e9c25ce32d28a48677e5306e4f8a27
username: fafb
key_value_pairs:
  {"name": "C2H2_Dy_ads1", "host": "C2H2", "dopant": "Dy", "site": "ads1", "depth": 2.8386429454081643, "conv1": -0.00838076, "conv2": -0.000648269, "en1": -409.51297958, "en2": -409.53168501, "defecttype": "adsorbate", "extension_factor": 1.193012346971916, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 7e21f27abb46bd7bc5391103a887f91b
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ce_int0", "host": "Ti2CO2", "dopant": "Ce", "site": "int0", "depth": 0.1522582460553704, "conv1": 0.113472, "conv2": -0.00322018, "en1": -717.09164251, "en2": -720.02266827, "defecttype": "interstitial", "extension_factor": 1.4167010480442717, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 86bb617c1b8987868ecc8f1625219fe2
username: fafb
key_value_pairs:
  {"name": "C2H2_Ce_int2", "host": "C2H2", "dopant": "Ce", "site": "int2", "depth": 2.20112718901902, "conv1": 0.560381, "conv2": -1.16025, "en1": -389.31844312, "en2": -399.25389609, "defecttype": "adsorbate", "extension_factor": 3.217150920820357, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": -4, "converged": false}


unique_id: 6c8079ab33d0976b03d1693166c2c14e
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ce_ads2", "host": "Nb4C3", "dopant": "Ce", "site": "ads2", "depth": 1.8000891891846733, "conv1": 0.434802, "conv2": -0.0556196, "en1": -1129.30472425, "en2": -1130.08355002, "defecttype": "adsorbate", "extension_factor": 0.9986430084808868, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 8, "converged": false}


unique_id: 9e30d75af64f8fabadaf042a36b29306
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Sn_int0", "host": "Mo2CO2", "dopant": "Sn", "site": "int0", "depth": -0.00913068651654487, "conv1": -0.0646933, "conv2": -0.0161814, "en1": -717.87087517, "en2": -717.87821337, "defecttype": "interstitial", "extension_factor": 2.5636473362640726, "supercell": 441, "dopant_chemical_potential": -3.846099155, "eform": 15.290316124999958, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 11, "converged": false}


unique_id: 70c1a589ab3e40f667605b214b2916d2
username: fafb
key_value_pairs:
  {"name": "BiITe_Eu_ads1", "host": "BiITe", "dopant": "Eu", "site": "ads1", "depth": 2.1429936866026105, "conv1": 0.7460680000000001, "conv2": -0.225675, "en1": -89.99442373, "en2": -90.23583425, "defecttype": "adsorbate", "extension_factor": 0.9494284092356596, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: d83868121eff5891ab6f8493ebfb876e
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Rh_ads0", "host": "Nb2CO2", "dopant": "Rh", "site": "ads0", "depth": 1.8558591050740831, "conv1": -0.00348467, "conv2": -0.00113382, "en1": -770.52237269, "en2": -770.51833112, "defecttype": "adsorbate", "extension_factor": 0.998543344251842, "supercell": 441, "dopant_chemical_potential": -7.24930329, "eform": 4.460972840000012, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 7b913c0319ec4c0f7a01ed13d9ff5bd7
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Sn_ads0", "host": "Nb4C3", "dopant": "Sn", "site": "ads0", "depth": 1.714197613733867, "conv1": -9.66877, "conv2": 4.20174, "en1": -1142.07471876, "en2": -1134.02027143, "defecttype": "adsorbate", "extension_factor": 0.97721077761945, "supercell": 441, "dopant_chemical_potential": -3.846099155, "eform": -4.976204895000183, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 240f055ae1b8cd13edd8802ea6bed652
username: fafb
key_value_pairs:
  {"name": "C2H2_Sn_int0", "host": "C2H2", "dopant": "Sn", "site": "int0", "depth": 0.23290622610169578, "conv1": -1.83587, "conv2": 0.251105, "en1": -353.44329519, "en2": -361.12632264, "defecttype": "interstitial", "extension_factor": 2.2567610934788456, "supercell": 441, "dopant_chemical_potential": -3.846099155, "eform": 51.840960215, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 8, "converged": false}


unique_id: 25bc2c56f39334e6a11a3ba4edfb0725
username: fafb
key_value_pairs:
  {"name": "Bi2I6_K_ads2", "host": "Bi2I6", "dopant": "K", "site": "ads2", "depth": 2.1611611551334295, "conv1": -0.2097889999999999, "conv2": 0.250363, "en1": -87.90500355, "en2": -87.67535318, "defecttype": "adsorbate", "extension_factor": 1.0077612978931725, "supercell": 221, "dopant_chemical_potential": -1.04398594, "eform": -3.223234579999996, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: be7e8139484969e4d37bca2a2302d8a9
username: fafb
key_value_pairs:
  {"name": "BiITe_Nd_ads3", "host": "BiITe", "dopant": "Nd", "site": "ads3", "depth": -2.398223333055641, "conv1": 0.590657, "conv2": -0.0595838, "en1": -93.06796824, "en2": -93.88296805, "defecttype": "adsorbate", "extension_factor": 0.9835402593289506, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 80b036746761e6f745bbc31ebe6685fd
username: fafb
key_value_pairs:
  {"name": "BiITe_I_ads5", "host": "BiITe", "dopant": "I", "site": "ads5", "depth": 0.2741800710135673, "conv1": -0.0435199, "conv2": -0.586427, "en1": -88.61159017, "en2": -88.83501068, "defecttype": "interstitial", "extension_factor": 1.0739654793650786, "supercell": 331, "dopant_chemical_potential": -1.522929255, "eform": 0.2536109350000035, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 2, "converged": true}


unique_id: f87a4876faf78ab3b3da761b0f8eff03
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Sn_ads0", "host": "Bi2I6", "dopant": "Sn", "site": "ads0", "depth": 2.439548032243529, "conv1": -0.0484647, "conv2": -0.58653, "en1": -87.81514305, "en2": -88.26713849, "defecttype": "adsorbate", "extension_factor": 1.0091977621973145, "supercell": 221, "dopant_chemical_potential": -3.846099155, "eform": -1.0129066749999869, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": true}


unique_id: 4d478998abaf59d52df620508913f931
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ce_ads2", "host": "Bi2I6", "dopant": "Ce", "site": "ads2", "depth": 1.8523643093160003, "conv1": 0.975591, "conv2": 0.805353, "en1": -95.3117722, "en2": -95.6602449, "defecttype": "adsorbate", "extension_factor": 0.9575638691370588, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 76854e48861177ac2b0b760c25e1c917
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ir_ads0", "host": "Nb2CO2", "dopant": "Ir", "site": "ads0", "depth": 1.8157696215719163, "conv1": 0.00126555, "conv2": -0.000251706, "en1": -770.20232652, "en2": -770.20599424, "defecttype": "adsorbate", "extension_factor": 0.9893806764012156, "supercell": 441, "dopant_chemical_potential": -8.8569808225, "eform": 6.380987252499987, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: e00353e1b5561ca1e3b49eff6486833e
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Dy_int1", "host": "Bi2I6", "dopant": "Dy", "site": "int1", "depth": 0.00748880194435922, "conv1": -0.0623030999999999, "conv2": -0.459777, "en1": -95.70644254, "en2": -95.8972134, "defecttype": "interstitial", "extension_factor": 1.204179612628565, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 4062a88fb5b6990ff51b4a818368b12d
username: fafb
key_value_pairs:
  {"name": "As2_Sr_ads0", "host": "As2", "dopant": "Sr", "site": "ads0", "depth": 5.235406246680232, "conv1": -0.000357646, "conv2": 0.00333249, "en1": -80.42876803, "en2": -80.42110199, "defecttype": "adsorbate", "extension_factor": 0.9651281650533756, "supercell": 331, "dopant_chemical_potential": -1.6408387475, "eform": 0.841540137500006, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 20adc5b5e1942183eaa34e01748f65da
username: fafb
key_value_pairs:
  {"name": "BiITe_Pb_ads0", "host": "BiITe", "dopant": "Pb", "site": "ads0", "depth": 2.4298302311762923, "conv1": -0.869923, "conv2": -0.0628574, "en1": -91.89633898, "en2": -92.82164084, "defecttype": "adsorbate", "extension_factor": 1.001901215850143, "supercell": 331, "dopant_chemical_potential": -3.554778985, "eform": -1.7011694950000007, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 7cf826e198800e1ded2c2827a9dd69c6
username: fafb
key_value_pairs:
  {"name": "BiITe_Zn_ads4", "host": "BiITe", "dopant": "Zn", "site": "ads4", "depth": -1.4687147205639532, "conv1": -0.248394, "conv2": -0.970727, "en1": -89.60499759, "en2": -90.14353939, "defecttype": "adsorbate", "extension_factor": 0.9795823921419284, "supercell": 331, "dopant_chemical_potential": -1.09682738, "eform": -1.4810196500000008, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 30e8728d6ace71d3d4b2be8bc47449ef
username: fafb
key_value_pairs:
  {"name": "As2_Fe_ads2", "host": "As2", "dopant": "Fe", "site": "ads2", "depth": 2.3093671713641744, "conv1": -0.00449393, "conv2": -0.0109884, "en1": -85.76955945, "en2": -85.75245765, "defecttype": "adsorbate", "extension_factor": 0.9578942932560214, "supercell": 331, "dopant_chemical_potential": -8.24112909, "eform": 2.1104748200000056, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": -4, "converged": true}


unique_id: 2bb8e03dea47df329c6d5cd5d4a316dd
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Cd_int1", "host": "Ti2CO2", "dopant": "Cd", "site": "int1", "depth": -0.0503079600788113, "conv1": -0.011941, "conv2": -0.790114, "en1": -634.59197721, "en2": -647.19692013, "defecttype": "interstitial", "extension_factor": 5.054006135541759, "supercell": 441, "dopant_chemical_potential": -0.76510757, "eform": -100.48650402999996, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: f42738c3c5f34096cca8661d7df6944f
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Fe_ads1", "host": "Ti2CO2", "dopant": "Fe", "site": "ads1", "depth": 1.5200556340868174, "conv1": 0.00813297, "conv2": -0.00584195, "en1": -725.10039008, "en2": -725.12869323, "defecttype": "adsorbate", "extension_factor": 0.8990492496463542, "supercell": 441, "dopant_chemical_potential": -8.24112909, "eform": -170.9422556099999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 3875a9f0e35529a1feb11816eb20abd0
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_S_int0", "host": "Ti2CO2", "dopant": "S", "site": "int0", "depth": 0.04717598552148773, "conv1": -0.0200444, "conv2": 0.0452496, "en1": -712.86670794, "en2": -713.10743669, "defecttype": "interstitial", "extension_factor": 1.2792414606067857, "supercell": 441, "dopant_chemical_potential": -3.50545684, "eform": -163.65667131999996, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 92f8611ec68021a81ee5c813a8801d92
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Li_int4", "host": "Bi2I6", "dopant": "Li", "site": "int4", "depth": -0.0016824821622725135, "conv1": -0.226576, "conv2": 0.0611048, "en1": -88.94158756, "en2": -88.56410941, "defecttype": "interstitial", "extension_factor": 1.0149582211693455, "supercell": 221, "dopant_chemical_potential": -1.90645214, "eform": -3.2495246099999937, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: c3d631f90448de0e3c1a63adf21787ee
username: fafb
key_value_pairs:
  {"name": "C2H2_Sr_ads1", "host": "C2H2", "dopant": "Sr", "site": "ads1", "depth": 2.9507452665704874, "conv1": -0.0006392, "conv2": -0.0043038999999999, "en1": -409.21507557, "en2": -409.1536165, "defecttype": "adsorbate", "extension_factor": 1.205348866961769, "supercell": 441, "dopant_chemical_potential": -1.6408387475, "eform": 1.608405947500019, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 1d5d24a67804684cbd51e0e8f7cdca33
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Sr_ads1", "host": "Mo2CO2", "dopant": "Sr", "site": "ads1", "depth": 1.7591159335761082, "conv1": -0.0731299, "conv2": 0.0509643, "en1": -734.1863981, "en2": -734.1862869, "defecttype": "adsorbate", "extension_factor": 0.951171434943454, "supercell": 441, "dopant_chemical_potential": -1.6408387475, "eform": -3.2230178125000446, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 1c29b3ffb4e5c27fd8298bb46e2355b1
username: fafb
key_value_pairs:
  {"name": "CMo2O2_H_int0", "host": "Mo2CO2", "dopant": "H", "site": "int0", "depth": 0.0007060124115599946, "conv1": -0.0608749, "conv2": -0.0125881, "en1": -732.6977674, "en2": -732.69998974, "defecttype": "interstitial", "extension_factor": 1.0857354928439855, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": 0.0178069975000045, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 53237ec7bf6369e600141af6c11755ab
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Pr_int4", "host": "Bi2I6", "dopant": "Pr", "site": "int4", "depth": 0.004724672720563505, "conv1": -0.5694279999999999, "conv2": -0.539748, "en1": -96.52296945, "en2": -96.19807883, "defecttype": "interstitial", "extension_factor": 1.0314480360212308, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: df60ef444514d4f0d67dac0ee6bac363
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_N_ads0", "host": "Ti2CO2", "dopant": "N", "site": "ads0", "depth": 1.5390965436728643, "conv1": -0.00351759, "conv2": -2.9829e-05, "en1": -723.35581231, "en2": -723.36730616, "defecttype": "adsorbate", "extension_factor": 1.0276292146450727, "supercell": 441, "dopant_chemical_potential": -8.34141351, "eform": -169.08058411999997, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 2b685e89fe1e081e721778127acc6c80
username: fafb
key_value_pairs:
  {"name": "CNb2O2_F_int0", "host": "Nb2CO2", "dopant": "F", "site": "int0", "depth": -0.0005799762150040749, "conv1": -0.00396111, "conv2": -0.000848448, "en1": -765.99976957, "en2": -765.99967394, "defecttype": "interstitial", "extension_factor": 1.0655855633444355, "supercell": 441, "dopant_chemical_potential": -1.8299670325, "eform": 3.560293762500001, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": -1, "converged": true}


unique_id: 63087439dc79b0ba74dbeb57730655d0
username: fafb
key_value_pairs:
  {"name": "C3Nb4_B_int2", "host": "Nb4C3", "dopant": "B", "site": "int2", "depth": 0.32603859276498504, "conv1": 0.0009295989999999, "conv2": -0.0010900999999999, "en1": -1126.85269889, "en2": -1126.85843737, "defecttype": "interstitial", "extension_factor": 1.0101292491376042, "supercell": 441, "dopant_chemical_potential": -6.7059564875, "eform": 5.045486497499862, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: bdc660bc9b201984e14b12ec97d114ba
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Os_ads1", "host": "Bi2I6", "dopant": "Os", "site": "ads1", "depth": 1.075832375146786, "conv1": 0.177915, "conv2": -1.16665, "en1": -92.11207699, "en2": -93.40339631, "defecttype": "adsorbate", "extension_factor": 0.9656653551134332, "supercell": 221, "dopant_chemical_potential": -11.25578988, "eform": 1.2605262300000015, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 3, "converged": false}


unique_id: 6f6862454db39b4d50520743de335ef0
username: fafb
key_value_pairs:
  {"name": "As2_Si_int1", "host": "As2", "dopant": "Si", "site": "int1", "depth": -0.0033236247380612383, "conv1": -0.00332222, "conv2": -5.38725e-05, "en1": -82.5425448, "en2": -82.55792149, "defecttype": "interstitial", "extension_factor": 1.1559325833828322, "supercell": 331, "dopant_chemical_potential": -5.420370725, "eform": 2.4842526150000044, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: fc1ad2523d1f417f414d387864409602
username: fafb
key_value_pairs:
  {"name": "As2_La_ads2", "host": "As2", "dopant": "La", "site": "ads2", "depth": 3.53734708683769, "conv1": -0.0109247, "conv2": -0.00949344, "en1": -83.89945263, "en2": -84.08802939, "defecttype": "adsorbate", "extension_factor": 0.864767676878165, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 26382fc8ec6338f8454fc2abb0710b6a
username: fafb
key_value_pairs:
  {"name": "BiITe_Ca_ads0", "host": "BiITe", "dopant": "Ca", "site": "ads0", "depth": 2.518862070875777, "conv1": -0.0475128, "conv2": 0.129313, "en1": -91.81565665, "en2": -91.4571963, "defecttype": "adsorbate", "extension_factor": 0.994002745076794, "supercell": 331, "dopant_chemical_potential": -1.9296010675, "eform": -1.961902872500007, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": true}


unique_id: 1361692be13f3c5b120711ef3a024e4f
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Mn_ads2", "host": "Bi2I6", "dopant": "Mn", "site": "ads2", "depth": 1.3309888503123048, "conv1": 0.24318, "conv2": -2.23603, "en1": -94.34436987, "en2": -96.66320415, "defecttype": "adsorbate", "extension_factor": 0.9842590047693132, "supercell": 221, "dopant_chemical_potential": -8.9133661725, "eform": -4.341705317499992, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 3, "converged": false}


unique_id: 2b25a023573b608ac1382cd797eeaf7d
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ho_int2", "host": "Bi2I6", "dopant": "Ho", "site": "int2", "depth": -0.16735759300821296, "conv1": 0.85946, "conv2": -0.411642, "en1": -90.12251449, "en2": -92.40270362, "defecttype": "interstitial", "extension_factor": 1.112235210642081, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: d24465f7a2f663e139f748c7807322a0
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Hg_ads1", "host": "Nb2CO2", "dopant": "Hg", "site": "ads1", "depth": 2.3488301633399926, "conv1": -0.00527882, "conv2": -0.000990129, "en1": -767.69901122, "en2": -767.70249068, "defecttype": "adsorbate", "extension_factor": 1.2191549088173594, "supercell": 441, "dopant_chemical_potential": -0.183595435, "eform": 0.2111054249999986, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 609096b7335bc8368a7a7153bd3a21a3
username: fafb
key_value_pairs:
  {"name": "BiITe_O_ads4", "host": "BiITe", "dopant": "O", "site": "ads4", "depth": -0.834209590458264, "conv1": 0.150116, "conv2": -1.93222, "en1": -92.45346727, "en2": -93.55893316, "defecttype": "interstitial", "extension_factor": 1.05228772816638, "supercell": 331, "dopant_chemical_potential": -4.953416425, "eform": -1.039824374999995, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: d59b6c9c78fcf87c73838c0565f052a2
username: fafb
key_value_pairs:
  {"name": "BiITe_Te_ads4", "host": "BiITe", "dopant": "Te", "site": "ads4", "depth": 0.3130090321431505, "conv1": -0.142706, "conv2": 0.722803, "en1": -90.58379685, "en2": -90.46322193, "defecttype": "interstitial", "extension_factor": 1.0328848532104489, "supercell": 331, "dopant_chemical_potential": -3.14365439, "eform": 0.2461248199999968, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": false}


unique_id: 5c6597da0f86e2b84b0ab2002689fca1
username: fafb
key_value_pairs:
  {"name": "As2_Na_int1", "host": "As2", "dopant": "Na", "site": "int1", "depth": 0.0033560463360107515, "conv1": -0.367046, "conv2": -0.051649, "en1": -77.97389747, "en2": -77.50320861, "defecttype": "interstitial", "extension_factor": 1.1026733045059691, "supercell": 331, "dopant_chemical_potential": -1.3120441066666666, "eform": 3.430638876666668, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 6a57ab8f0ca29b93a32d042600aef6c3
username: fafb
key_value_pairs:
  {"name": "As2_Xe_ads0", "host": "As2", "dopant": "Xe", "site": "ads0", "depth": 5.459361602856243, "conv1": -0.00167983, "conv2": -0.000453791, "en1": -79.56391759, "en2": -79.56704162, "defecttype": "adsorbate", "extension_factor": 1.238809678823344, "supercell": 331, "dopant_chemical_potential": -0.04017684, "eform": 0.0949386000000052, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 2338ac824b857bc1811d7c960b1a3912
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Xe_ads1", "host": "Mo2CO2", "dopant": "Xe", "site": "ads1", "depth": 2.177870361475845, "conv1": -0.0358265999999999, "conv2": -0.000849712, "en1": -729.37406081, "en2": -729.38304849, "defecttype": "adsorbate", "extension_factor": 1.1943895267772675, "supercell": 441, "dopant_chemical_potential": -0.04017684, "eform": -0.020441309999982, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 86751e60c0ccb827b9fc9b8a95147567
username: fafb
key_value_pairs:
  {"name": "BiITe_Se_ads5", "host": "BiITe", "dopant": "Se", "site": "ads5", "depth": -1.23940942156708, "conv1": -0.8531690000000001, "conv2": 0.592382, "en1": -91.81796029, "en2": -90.63590875, "defecttype": "adsorbate", "extension_factor": 1.0383764961752855, "supercell": 331, "dopant_chemical_potential": -3.5038482133333333, "eform": 0.4336318233333345, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": false}


unique_id: 7147e71c03f70fc37feea28078cb2b90
username: fafb
key_value_pairs:
  {"name": "C2H2_Xe_ads1", "host": "C2H2", "dopant": "Xe", "site": "ads1", "depth": 3.048813192226905, "conv1": -0.00134238, "conv2": -0.00214525, "en1": -409.09468437, "en2": -409.10452283, "defecttype": "adsorbate", "extension_factor": 1.545267910166445, "supercell": 441, "dopant_chemical_potential": -0.04017684, "eform": 0.0568377100000097, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: f0f976d356a0eba8246cb10fd169985a
username: fafb
key_value_pairs:
  {"name": "C2H2_Na_int0", "host": "C2H2", "dopant": "Na", "site": "int0", "depth": 0.005928351713517674, "conv1": -0.00533872, "conv2": -0.00144688, "en1": -392.64349923, "en2": -392.73338381, "defecttype": "interstitial", "extension_factor": 1.0260419071526925, "supercell": 441, "dopant_chemical_potential": -1.3120441066666666, "eform": 17.69984399666666, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 591fd4f355aae6535ee019aa7c142d4f
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Na_int0", "host": "Mo2CO2", "dopant": "Na", "site": "int0", "depth": 0.05762928148812704, "conv1": -0.00183359, "conv2": -0.00560782, "en1": -724.06803256, "en2": -724.01802338, "defecttype": "interstitial", "extension_factor": 1.3707759973234384, "supercell": 441, "dopant_chemical_potential": -1.3120441066666666, "eform": 6.616451066666603, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 42c2636c80cd05d5c19f83fbc4a97edf
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Na_ads0", "host": "Nb4C3", "dopant": "Na", "site": "ads0", "depth": 1.8364496150369471, "conv1": -9.05454, "conv2": -0.308476, "en1": -1142.01697638, "en2": -1132.16394753, "defecttype": "adsorbate", "extension_factor": 0.9957060618027052, "supercell": 441, "dopant_chemical_potential": -1.3120441066666666, "eform": -5.653936043333512, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 8fb33d954b514f5f8418e40a0ed1a475
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Mo_ads0", "host": "Bi2I6", "dopant": "Mo", "site": "ads0", "depth": 2.2876706905944024, "conv1": 0.0848626, "conv2": -1.03791, "en1": -90.55756384, "en2": -91.73140628, "defecttype": "adsorbate", "extension_factor": 0.9763479245962796, "supercell": 221, "dopant_chemical_potential": -10.90733766, "eform": 2.584064040000005, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: cd4cb5f0db3d12171bfb530935e6a17a
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Si_int0", "host": "Mo2CO2", "dopant": "Si", "site": "int0", "depth": -0.058976554851399396, "conv1": 0.000710843, "conv2": 0.00474766, "en1": -723.23826163, "en2": -722.60567046, "defecttype": "interstitial", "extension_factor": 1.6909038801421978, "supercell": 441, "dopant_chemical_potential": -5.420370725, "eform": 12.137130604999928, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 11, "converged": true}


unique_id: c1414acde49297a78a4b0618e969c924
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Si_ads0", "host": "Nb4C3", "dopant": "Si", "site": "ads0", "depth": 1.6292608383869676, "conv1": -0.0046668, "conv2": -8.94725e-05, "en1": -1129.71171084, "en2": -1129.71374748, "defecttype": "adsorbate", "extension_factor": 0.9662614883050898, "supercell": 441, "dopant_chemical_potential": -5.420370725, "eform": 0.9045906249999708, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 2d3ea05e65c73f856fba62fb311178c3
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_La_ads1", "host": "Ti2CO2", "dopant": "La", "site": "ads1", "depth": 1.9559059137250894, "conv1": -0.191075, "conv2": -0.111514, "en1": -721.59770472, "en2": -721.29284045, "defecttype": "adsorbate", "extension_factor": 1.0825091178375432, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: d681f61b39ef5c276f9d1bb34c0bd9b6
username: fafb
key_value_pairs:
  {"name": "C2H2_Si_int0", "host": "C2H2", "dopant": "Si", "site": "int0", "depth": -0.0014407734020911922, "conv1": -0.190748, "conv2": -0.0592559, "en1": -404.91872997, "en2": -405.66050525, "defecttype": "interstitial", "extension_factor": 1.3263584064714695, "supercell": 441, "dopant_chemical_potential": -5.420370725, "eform": 8.881049174999989, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: b144b73e35e663c2f4968addada6cfa7
username: fafb
key_value_pairs:
  {"name": "As2_Rb_ads0", "host": "As2", "dopant": "Rb", "site": "ads0", "depth": 5.906827812157464, "conv1": -0.00426192, "conv2": 0.0500723, "en1": -80.81513646, "en2": -80.9039685, "defecttype": "adsorbate", "extension_factor": 0.990618031353681, "supercell": 331, "dopant_chemical_potential": -0.933634225, "eform": -0.3485308950000019, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 8b5ac109635b11adc118b93f2c837414
username: fafb
key_value_pairs:
  {"name": "Bi2I6_H_ads1", "host": "Bi2I6", "dopant": "H", "site": "ads1", "depth": 0.9518178378021955, "conv1": 0.0681753, "conv2": -1.00292, "en1": -86.26810208, "en2": -87.36004689, "defecttype": "interstitial", "extension_factor": 1.0238386287340495, "supercell": 221, "dopant_chemical_potential": -3.3953663975, "eform": -0.5565478324999997, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 700ca6a0f4377437097ab02cb4fc917d
username: fafb
key_value_pairs:
  {"name": "As2_Ag_ads1", "host": "As2", "dopant": "Ag", "site": "ads1", "depth": 3.698784541641307, "conv1": -0.00375394, "conv2": -0.00463051, "en1": -80.92506599, "en2": -81.07804044, "defecttype": "adsorbate", "extension_factor": 0.9947908475961592, "supercell": 331, "dopant_chemical_potential": -2.7174974175, "eform": 1.261260357500008, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 98867ec4b634a0bc3847d9a7417266b4
username: fafb
key_value_pairs:
  {"name": "As2_Eu_int1", "host": "As2", "dopant": "Eu", "site": "int1", "depth": -5.927169875684024e-05, "conv1": -0.00455633, "conv2": -0.0003392519999999, "en1": -77.97036996, "en2": -78.07255863, "defecttype": "interstitial", "extension_factor": 1.1414938560043717, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: eb57bcc0697dedceb166cdab0d1fb0bd
username: fafb
key_value_pairs:
  {"name": "As2_Bi_ads2", "host": "As2", "dopant": "Bi", "site": "ads2", "depth": 3.4313186754604743, "conv1": 0.3754429999999999, "conv2": -0.473225, "en1": -82.31206892, "en2": -82.90248732, "defecttype": "adsorbate", "extension_factor": 1.074430161899626, "supercell": 331, "dopant_chemical_potential": -3.8828783716666666, "eform": 0.6021944316666636, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: fea9c9e4d4250444ad10126fb285b92e
username: fafb
key_value_pairs:
  {"name": "As2_K_ads2", "host": "As2", "dopant": "K", "site": "ads2", "depth": 4.626862890188337, "conv1": -0.00106719, "conv2": -1.74741e-05, "en1": -81.30331878, "en2": -81.32663565, "defecttype": "adsorbate", "extension_factor": 1.0191256573166092, "supercell": 331, "dopant_chemical_potential": -1.04398594, "eform": -0.6608463299999972, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: a9035155b37598606751e21e6bf8e971
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Tl_int0", "host": "Mo2CO2", "dopant": "Tl", "site": "int0", "depth": -0.05197578762155812, "conv1": -0.117791, "conv2": 0.0638998, "en1": -705.30984006, "en2": -705.49884376, "defecttype": "interstitial", "extension_factor": 3.5058693837413286, "supercell": 441, "dopant_chemical_potential": -2.229339995, "eform": 26.052926574999987, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": -12, "converged": false}


unique_id: 5c0af9d03e770ea363fb027a4075738a
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Tl_ads0", "host": "Nb4C3", "dopant": "Tl", "site": "ads0", "depth": 1.7483644334578654, "conv1": -0.00323545, "conv2": -2.88803e-05, "en1": -1127.62807933, "en2": -1127.62664549, "defecttype": "adsorbate", "extension_factor": 0.9786600400742648, "supercell": 441, "dopant_chemical_potential": -2.229339995, "eform": -0.1993381150001916, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: cd8303d9e656437e9af2766fbc89f964
username: fafb
key_value_pairs:
  {"name": "C2H2_Tl_int0", "host": "C2H2", "dopant": "Tl", "site": "int0", "depth": -0.03717291174799652, "conv1": -1.15994, "conv2": -0.357575, "en1": -351.23267956, "en2": -353.22448060000005, "defecttype": "interstitial", "extension_factor": 1.153514080197669, "supercell": 441, "dopant_chemical_potential": -2.229339995, "eform": 58.12604309500003, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 2fb144d436de8d6ed9548f6b7c7e20fe
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Pb_ads1", "host": "Bi2I6", "dopant": "Pb", "site": "ads1", "depth": 1.5402037646327107, "conv1": 0.739192, "conv2": -2.06436, "en1": -90.17970691, "en2": -92.51608819, "defecttype": "adsorbate", "extension_factor": 1.1030437116364529, "supercell": 221, "dopant_chemical_potential": -3.554778985, "eform": -5.553176544999998, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 20b11223e1865a55c8bd91b9da9d9ade
username: fafb
key_value_pairs:
  {"name": "As2_Tl_int1", "host": "As2", "dopant": "Tl", "site": "int1", "depth": 0.002114340107170875, "conv1": -0.0360223, "conv2": -0.182123, "en1": -75.13331791, "en2": -75.78834455, "defecttype": "interstitial", "extension_factor": 1.2684900777553958, "supercell": 331, "dopant_chemical_potential": -2.229339995, "eform": 6.062798824999998, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: c327fce9353d785a783440b1b89675cf
username: fafb
key_value_pairs:
  {"name": "C2H2_F_int2", "host": "C2H2", "dopant": "F", "site": "int2", "depth": 2.212911374630151, "conv1": -0.00473419, "conv2": -0.00204178, "en1": -411.25193811, "en2": -411.26362069, "defecttype": "adsorbate", "extension_factor": 1.5640856975022528, "supercell": 441, "dopant_chemical_potential": -1.8299670325, "eform": -0.3124699574999648, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 6a04b256c9a3b61ae41a1d0edd29ec34
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Bi_ads1", "host": "Ti2CO2", "dopant": "Bi", "site": "ads1", "depth": 1.6768139579547425, "conv1": 0.00626208, "conv2": 0.000359299, "en1": -720.63287401, "en2": -720.64268918, "defecttype": "adsorbate", "extension_factor": 1.0787930834837096, "supercell": 441, "dopant_chemical_potential": -3.8828783716666666, "eform": -170.81450227833338, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: f3a3f61587c266b3c6559bca8c839aa8
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Nd_ads2", "host": "Bi2I6", "dopant": "Nd", "site": "ads2", "depth": 1.7919198311607474, "conv1": -1.13232, "conv2": -0.358355, "en1": -94.81096593, "en2": -93.7882537, "defecttype": "adsorbate", "extension_factor": 0.9555805831261124, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: a369e6365f6bed064088166621151dce
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Tm_ads1", "host": "Bi2I6", "dopant": "Tm", "site": "ads1", "depth": 1.6273699004311977, "conv1": -2.56414, "conv2": -1.45986, "en1": -95.69358609, "en2": -96.11737973, "defecttype": "adsorbate", "extension_factor": 0.9682290706395136, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: 4067ce1dab07729101cf00ce91f6feff
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Eu_ads0", "host": "Nb4C3", "dopant": "Eu", "site": "ads0", "depth": 1.7231137298704344, "conv1": -0.00365807, "conv2": 0.270993, "en1": -1127.63263749, "en2": -1125.58919507, "defecttype": "adsorbate", "extension_factor": 0.9206402110775116, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: eb909fb5002a013fc81fb9e6b39e6c11
username: fafb
key_value_pairs:
  {"name": "BiITe_Sn_ads1", "host": "BiITe", "dopant": "Sn", "site": "ads1", "depth": 1.9313393056405153, "conv1": 0.59855, "conv2": -0.7560279999999999, "en1": -91.98169724, "en2": -93.3526744, "defecttype": "adsorbate", "extension_factor": 1.026012339397402, "supercell": 331, "dopant_chemical_potential": -3.846099155, "eform": -1.940882884999998, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": false}


unique_id: 3633e59cf210f1d903287de9e7f2fadf
username: fafb
key_value_pairs:
  {"name": "C2H2_Ag_ads0", "host": "C2H2", "dopant": "Ag", "site": "ads0", "depth": 2.4907960857458864, "conv1": -0.00207057, "conv2": -0.00139486, "en1": -409.38869486, "en2": -409.40412512, "defecttype": "adsorbate", "extension_factor": 1.0505660563581274, "supercell": 441, "dopant_chemical_potential": -2.7174974175, "eform": 2.434555997500014, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 4837a3eba11781d84d136ba4df9518d3
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ag_ads2", "host": "Ti2CO2", "dopant": "Ag", "site": "ads2", "depth": 1.7210090287385515, "conv1": -0.00257262, "conv2": -4.7241e-06, "en1": -720.16094828, "en2": -720.16951131, "defecttype": "adsorbate", "extension_factor": 1.0212590963061898, "supercell": 441, "dopant_chemical_potential": -2.7174974175, "eform": -171.5067053624999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 30011aeca08ed42733ba798c0b994c45
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ag_ads0", "host": "Mo2CO2", "dopant": "Ag", "site": "ads0", "depth": 1.945257676370873, "conv1": -0.0071584999999999, "conv2": 0.00336433, "en1": -730.52050197, "en2": -730.48980368, "defecttype": "adsorbate", "extension_factor": 1.0125886284079066, "supercell": 441, "dopant_chemical_potential": -2.7174974175, "eform": 1.55012407749996, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 55e589fce4d4cc51cc0a98e4eb541307
username: fafb
key_value_pairs:
  {"name": "BiITe_Ce_ads3", "host": "BiITe", "dopant": "Ce", "site": "ads3", "depth": -2.3619192887687914, "conv1": -0.782464, "conv2": -0.73277, "en1": -96.01675636, "en2": -96.17073681, "defecttype": "adsorbate", "extension_factor": 0.9844825159148568, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 37a42e8c695d193e0ad94569ed4867d1
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Rb_ads1", "host": "Mo2CO2", "dopant": "Rb", "site": "ads1", "depth": 2.0575738728121227, "conv1": -0.00259271, "conv2": -0.00183615, "en1": -732.94800084, "en2": -732.95261337, "defecttype": "adsorbate", "extension_factor": 0.9869318527084296, "supercell": 441, "dopant_chemical_potential": -0.933634225, "eform": -2.696548805000012, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: bd2562d8160b6d886c72abea26d52bbb
username: fafb
key_value_pairs:
  {"name": "C2H2_Rb_ads1", "host": "C2H2", "dopant": "Rb", "site": "ads1", "depth": 3.0670622215514634, "conv1": -0.00462458, "conv2": -0.00695845, "en1": -409.40204089, "en2": -409.33857462, "defecttype": "adsorbate", "extension_factor": 1.1509458328477686, "supercell": 441, "dopant_chemical_potential": -0.933634225, "eform": 0.716243305000043, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 6b5df7e38fb781aaf2555a61d9092477
username: fafb
key_value_pairs:
  {"name": "C2H2_Re_ads2", "host": "C2H2", "dopant": "Re", "site": "ads2", "depth": 2.5039542942103603, "conv1": -0.00734717, "conv2": -0.00235955, "en1": -413.67137725, "en2": -413.73541078, "defecttype": "adsorbate", "extension_factor": 1.2622799208106368, "supercell": 441, "dopant_chemical_potential": -12.42760037, "eform": 7.813373290000023, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: bf519c3999f8cf07c9647705ffac5372
username: fafb
key_value_pairs:
  {"name": "BiITe_Cl_ads5", "host": "BiITe", "dopant": "Cl", "site": "ads5", "depth": -1.0218791709475719, "conv1": 0.0811563999999999, "conv2": 0.156577, "en1": -89.58184536, "en2": -88.58928855, "defecttype": "adsorbate", "extension_factor": 1.0682424604996186, "supercell": 331, "dopant_chemical_potential": -1.84984151, "eform": 0.8262453199999937, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 270df2e6aa7f0125cca413006f7153a6
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Er_int1", "host": "Ti2CO2", "dopant": "Er", "site": "int1", "depth": -0.3055452882193769, "conv1": 0.0284345, "conv2": -0.0272314, "en1": -706.2797206, "en2": -706.39166618, "defecttype": "interstitial", "extension_factor": 1.612856664437103, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: c3ead960f19c998e7931295cddfdc67a
username: fafb
key_value_pairs:
  {"name": "BiITe_B_ads1", "host": "BiITe", "dopant": "B", "site": "ads1", "depth": 0.978170320599291, "conv1": 0.374815, "conv2": -2.01992, "en1": -94.48660437, "en2": -96.03187097, "defecttype": "interstitial", "extension_factor": 1.0067478904261131, "supercell": 331, "dopant_chemical_potential": -6.7059564875, "eform": -1.7602221225, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 8ba0da5564991bd395250d21825fce31
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Tb_int1", "host": "Nb2CO2", "dopant": "Tb", "site": "int1", "depth": 0.023421871574722513, "conv1": -0.438839, "conv2": -0.0196713, "en1": -755.64244896, "en2": -759.43809407, "defecttype": "interstitial", "extension_factor": 1.3099143774397577, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: f00f15b314fb191c6d51a3c7c4803ed6
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Zr_ads0", "host": "Nb2CO2", "dopant": "Zr", "site": "ads0", "depth": 1.7739943123687978, "conv1": -0.00296027, "conv2": -0.000365053, "en1": -773.15513566, "en2": -773.15473156, "defecttype": "adsorbate", "extension_factor": 0.9548239777477124, "supercell": 441, "dopant_chemical_potential": -8.521698665, "eform": 3.096967775000022, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 4750181b3d8d6c6bcfb6e9a5fb9a2f4c
username: fafb
key_value_pairs:
  {"name": "BiITe_Mo_ads1", "host": "BiITe", "dopant": "Mo", "site": "ads1", "depth": 1.7255308667028493, "conv1": -1.11922, "conv2": -0.6466270000000001, "en1": -97.14013801, "en2": -97.53090164, "defecttype": "adsorbate", "extension_factor": 0.9579594121975558, "supercell": 331, "dopant_chemical_potential": -10.90733766, "eform": 0.9421283800000032, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": false}


unique_id: acb4431f1afa5b97a06fe2199a122c1f
username: fafb
key_value_pairs:
  {"name": "As2_Nb_int1", "host": "As2", "dopant": "Nb", "site": "int1", "depth": -0.0018949626031683567, "conv1": -0.00496111, "conv2": -7.41432e-05, "en1": -86.59502369, "en2": -86.59876059, "defecttype": "interstitial", "extension_factor": 1.1650750425122938, "supercell": 331, "dopant_chemical_potential": -10.22726841, "eform": 3.2503112000000067, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 1be676e433efc1389dc0d0e56f6b3679
username: fafb
key_value_pairs:
  {"name": "C2H2_Nb_int0", "host": "C2H2", "dopant": "Nb", "site": "int0", "depth": -0.3208691009187789, "conv1": -3.76981, "conv2": 0.951674, "en1": -373.90628859, "en2": -391.04478619, "defecttype": "interstitial", "extension_factor": 1.41277094968584, "supercell": 441, "dopant_chemical_potential": -10.22726841, "eform": 28.30366592, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 9dc03d8da3185268ce66614e1f59ca86
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Nb_ads0", "host": "Nb4C3", "dopant": "Nb", "site": "ads0", "depth": 0.1156016613586822, "conv1": -0.00476539, "conv2": -9.86114e-05, "en1": -1132.14558432, "en2": -1132.14373828, "defecttype": "interstitial", "extension_factor": 0.9115501577151074, "supercell": 441, "dopant_chemical_potential": -10.22726841, "eform": 3.28149750999993, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: e96549d228b5d0475374a3feb754b416
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Nb_int0", "host": "Mo2CO2", "dopant": "Nb", "site": "int0", "depth": 0.0809575205817232, "conv1": -0.193019, "conv2": -0.0647293999999999, "en1": -730.71928198, "en2": -731.62164788, "defecttype": "interstitial", "extension_factor": 2.02035570287788, "supercell": 441, "dopant_chemical_potential": -10.22726841, "eform": 7.928050870000027, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 11, "converged": false}


unique_id: 8d662fd74209521b6186c2e34685bc01
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_K_ads1", "host": "Ti2CO2", "dopant": "K", "site": "ads1", "depth": 1.9763653760131614, "conv1": -0.00314823, "conv2": -0.000263659, "en1": -722.34766664, "en2": -722.33630096, "defecttype": "adsorbate", "extension_factor": 0.942772223362972, "supercell": 441, "dopant_chemical_potential": -1.04398594, "eform": -175.34700648999996, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: fcd31964084ecd9dad24d82b0016c812
username: fafb
key_value_pairs:
  {"name": "CNb2O2_C_int1", "host": "Nb2CO2", "dopant": "C", "site": "int1", "depth": 0.5291132745836935, "conv1": -0.0103402999999999, "conv2": -0.0010590999999999, "en1": -770.21157715, "en2": -770.23546622, "defecttype": "interstitial", "extension_factor": 1.0380361703718928, "supercell": 441, "dopant_chemical_potential": -9.2282470075, "eform": 6.722781457499948, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: f89498f448a5646e734f324df1f55a6a
username: fafb
key_value_pairs:
  {"name": "BiITe_Os_ads0", "host": "BiITe", "dopant": "Os", "site": "ads0", "depth": 2.2369936446089027, "conv1": 0.995669, "conv2": -0.578209, "en1": -93.31718301, "en2": -93.18621972, "defecttype": "adsorbate", "extension_factor": 0.976204291659046, "supercell": 331, "dopant_chemical_potential": -11.25578988, "eform": 5.635262520000002, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 5, "converged": false}


unique_id: 5596f640a942ad5c62780ff7c2faed84
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_V_int1", "host": "Ti2CO2", "dopant": "V", "site": "int1", "depth": 0.07894369083519252, "conv1": -0.151702, "conv2": -0.00200587, "en1": -723.38273668, "en2": -723.70697522, "defecttype": "interstitial", "extension_factor": 1.1034224376333706, "supercell": 441, "dopant_chemical_potential": -8.99443121, "eform": -168.76723547999995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: a4aeeeac64bde7bf1df8dc0b3b6d054f
username: fafb
key_value_pairs:
  {"name": "BiITe_Ho_int3", "host": "BiITe", "dopant": "Ho", "site": "int3", "depth": 0.5149692222653455, "conv1": 3.20328, "conv2": -0.299888, "en1": -92.08314427, "en2": -95.75581194, "defecttype": "interstitial", "extension_factor": 1.0485970796620805, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 99b1afefaf573152c6e48df47c451cf3
username: fafb
key_value_pairs:
  {"name": "BiITe_Mn_ads3", "host": "BiITe", "dopant": "Mn", "site": "ads3", "depth": -2.2062457776324393, "conv1": -0.1793809999999999, "conv2": -0.842443, "en1": -95.64950156, "en2": -93.24194341, "defecttype": "adsorbate", "extension_factor": 1.0026887600239711, "supercell": 331, "dopant_chemical_potential": -8.9133661725, "eform": 3.2371151224999952, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: d01fb98dfc9136a4f11d2d541a6bfd4f
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ca_ads1", "host": "Bi2I6", "dopant": "Ca", "site": "ads1", "depth": 1.649131616435332, "conv1": -0.221803, "conv2": 0.787909, "en1": -90.34724639, "en2": -89.75718768, "defecttype": "adsorbate", "extension_factor": 0.9831553619634928, "supercell": 221, "dopant_chemical_potential": -1.9296010675, "eform": -4.419453952499994, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 91681b1fd2b3728abba1338e419b5de1
username: fafb
key_value_pairs:
  {"name": "Bi2I6_O_ads2", "host": "Bi2I6", "dopant": "O", "site": "ads2", "depth": 0.955368359209555, "conv1": 0.399834, "conv2": -0.110195, "en1": -88.35844655, "en2": -89.44257549, "defecttype": "interstitial", "extension_factor": 1.0489099747055888, "supercell": 221, "dopant_chemical_potential": -4.953416425, "eform": -1.0810264049999887, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: 963eb68e82a18df41f58233f8dd9bf6f
username: fafb
key_value_pairs:
  {"name": "CMo2O2_P_ads1", "host": "Mo2CO2", "dopant": "P", "site": "ads1", "depth": 1.3650284520562337, "conv1": -0.0220833, "conv2": 0.0154006, "en1": -734.62557334, "en2": -734.92126692, "defecttype": "adsorbate", "extension_factor": 0.993045271921302, "supercell": 441, "dopant_chemical_potential": -5.37555892, "eform": -0.2232776600000114, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 9e2c84b685e0d118383910f3e55ab36e
username: fafb
key_value_pairs:
  {"name": "BiITe_Ti_ads3", "host": "BiITe", "dopant": "Ti", "site": "ads3", "depth": -2.2418753362492203, "conv1": -0.970896, "conv2": 0.971284, "en1": -93.17645115, "en2": -92.60480836, "defecttype": "adsorbate", "extension_factor": 0.9778464126459973, "supercell": 331, "dopant_chemical_potential": -7.834724325, "eform": 2.795608324999993, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 2362668a351ef20905655fe615a5d0cd
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Br_ads2", "host": "Nb4C3", "dopant": "Br", "site": "ads2", "depth": 1.5604980379733475, "conv1": -0.00398892, "conv2": -6.67588e-05, "en1": -1129.82408011, "en2": -1129.82365205, "defecttype": "adsorbate", "extension_factor": 0.9951557662134352, "supercell": 441, "dopant_chemical_potential": -1.64240752625, "eform": -2.983277143750056, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 5761dcf61c391bdf99d6736ffa46394f
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Br_int0", "host": "Ti2CO2", "dopant": "Br", "site": "int0", "depth": -0.11045042947614366, "conv1": -0.00467898, "conv2": -0.00433326, "en1": -710.09114613, "en2": -710.11325289, "defecttype": "interstitial", "extension_factor": 1.3946279670232389, "supercell": 441, "dopant_chemical_potential": -1.64240752625, "eform": -162.52553683374995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 63ccb731d02f55c780237feefb22865d
username: fafb
key_value_pairs:
  {"name": "C2H2_Br_int2", "host": "C2H2", "dopant": "Br", "site": "int2", "depth": 1.6294550810058157, "conv1": -0.267597, "conv2": -0.0160111, "en1": -399.65304799, "en2": -409.1047627, "defecttype": "adsorbate", "extension_factor": 2.0402548629737725, "supercell": 441, "dopant_chemical_potential": -1.64240752625, "eform": 1.6588285262500366, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: ee871279b18a9f71b5193dd370398fa8
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Br_ads2", "host": "Bi2I6", "dopant": "Br", "site": "ads2", "depth": 0.9958361738343382, "conv1": -0.433558, "conv2": -0.974448, "en1": -85.19892362, "en2": -85.88922709, "defecttype": "interstitial", "extension_factor": 1.0804221649644694, "supercell": 221, "dopant_chemical_potential": -1.64240752625, "eform": -0.8386869037499989, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: e5201dd2cc4a0ec23b20f057e103feaf
username: fafb
key_value_pairs:
  {"name": "BiITe_C_ads0", "host": "BiITe", "dopant": "C", "site": "ads0", "depth": 1.991123898920581, "conv1": -0.708663, "conv2": -0.2599, "en1": -93.39119152, "en2": -92.97099932, "defecttype": "adsorbate", "extension_factor": 0.999852884835734, "supercell": 331, "dopant_chemical_potential": -9.2282470075, "eform": 3.822940047499996, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 4e3f45fe0fb06f0ac2ff13ab5e9c329f
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ca_ads1", "host": "Nb4C3", "dopant": "Ca", "site": "ads1", "depth": 1.701130556497644, "conv1": -0.00192065, "conv2": 0.00118009, "en1": -1127.34745196, "en2": -1127.35408122, "defecttype": "adsorbate", "extension_factor": 0.9641277449603344, "supercell": 441, "dopant_chemical_potential": -1.9296010675, "eform": -0.2265127724999891, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 3dc65e079e4c2622cad6a64b37fd0471
username: fafb
key_value_pairs:
  {"name": "C2H2_Ca_int1", "host": "C2H2", "dopant": "Ca", "site": "int1", "depth": -0.1159533264477006, "conv1": -2.2656400000000003, "conv2": -0.129602, "en1": -328.79578982, "en2": -349.20309088, "defecttype": "interstitial", "extension_factor": 15.344152068938644, "supercell": 441, "dopant_chemical_potential": -1.9296010675, "eform": 61.84769388750003, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 8, "converged": false}


unique_id: ddcd56aec480cbfdf1b7fdc776f83d41
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Tc_int0", "host": "Nb2CO2", "dopant": "Tc", "site": "int0", "depth": 0.0357766924867619, "conv1": -0.000188191, "conv2": -0.00218195, "en1": -766.91336672, "en2": -766.91675495, "defecttype": "interstitial", "extension_factor": 1.417771231659057, "supercell": 441, "dopant_chemical_potential": -10.341723195, "eform": 11.15496891499994, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": -3, "converged": true}


unique_id: 26a3e9a8c64ad1956003b50125bc1712
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Nb_ads0", "host": "Bi2I6", "dopant": "Nb", "site": "ads0", "depth": 2.287827303529803, "conv1": 2.52201, "conv2": 1.03642, "en1": -96.69866439, "en2": -91.85144398, "defecttype": "adsorbate", "extension_factor": 0.9981483313126414, "supercell": 221, "dopant_chemical_potential": -10.22726841, "eform": 1.7839570900000083, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -5, "converged": false}


unique_id: bba030aefa63594ec98df8f90070ad46
username: fafb
key_value_pairs:
  {"name": "BiITe_Na_ads1", "host": "BiITe", "dopant": "Na", "site": "ads1", "depth": 2.0338056482192255, "conv1": 0.0124149, "conv2": -0.5373720000000001, "en1": -90.67721698, "en2": -91.33546361, "defecttype": "adsorbate", "extension_factor": 1.0106123591876357, "supercell": 331, "dopant_chemical_potential": -1.3120441066666666, "eform": -2.4577271433333383, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": true}


unique_id: 6bcef0bc74da7b3a4055856e9aae4823
username: fafb
key_value_pairs:
  {"name": "BiITe_Xe_int0", "host": "BiITe", "dopant": "Xe", "site": "int0", "depth": -0.20150542229489088, "conv1": -0.0803325, "conv2": -0.00925367, "en1": -81.22885577, "en2": -81.41772609, "defecttype": "interstitial", "extension_factor": 2.6017056323938936, "supercell": 331, "dopant_chemical_potential": -0.04017684, "eform": 6.188143109999998, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 1739a8e3188a96257a688d11d4ea94e4
username: fafb
key_value_pairs:
  {"name": "BiITe_Si_ads1", "host": "BiITe", "dopant": "Si", "site": "ads1", "depth": 1.6414709325837618, "conv1": 1.05798, "conv2": 2.05175, "en1": -92.93885256, "en2": -92.02725904, "defecttype": "adsorbate", "extension_factor": 1.03473798236381, "supercell": 331, "dopant_chemical_potential": -5.420370725, "eform": 0.9588040449999956, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 97a6a1d40b5061e5924ae41b79d26ec9
username: fafb
key_value_pairs:
  {"name": "Bi2I6_S_int3", "host": "Bi2I6", "dopant": "S", "site": "int3", "depth": 0.4978791266889648, "conv1": 0.445192, "conv2": -0.512121, "en1": -86.8961308, "en2": -88.07823548, "defecttype": "interstitial", "extension_factor": 1.0577104807775686, "supercell": 221, "dopant_chemical_potential": -3.50545684, "eform": -1.1646459799999969, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: e5c4fd46b7ac2637754ae8160b301267
username: fafb
key_value_pairs:
  {"name": "CNb2O2_B_int0", "host": "Nb2CO2", "dopant": "B", "site": "int0", "depth": -0.0005069334132535683, "conv1": -0.00195851, "conv2": -9.41448e-05, "en1": -771.17520431, "en2": -771.17557047, "defecttype": "interstitial", "extension_factor": 1.0742532194927648, "supercell": 441, "dopant_chemical_potential": -6.7059564875, "eform": 3.260386687499956, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 9f5421fa1e2876c07636d23c7ce45e8b
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Sc_int1", "host": "Nb2CO2", "dopant": "Sc", "site": "int1", "depth": 0.4569663502358914, "conv1": -0.0475738, "conv2": 0.327448, "en1": -766.33923626, "en2": -766.43375674, "defecttype": "interstitial", "extension_factor": 1.1607764615803935, "supercell": 441, "dopant_chemical_potential": -6.249091255, "eform": 7.545335184999947, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 281e02894ff5b17927ec87756bec68c7
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Re_int2", "host": "Bi2I6", "dopant": "Re", "site": "int2", "depth": -0.13154675506388355, "conv1": -0.020012, "conv2": -0.000130836, "en1": -90.92426293, "en2": -91.00203166, "defecttype": "interstitial", "extension_factor": 1.2433784426492256, "supercell": 221, "dopant_chemical_potential": -12.42760037, "eform": 4.833701370000006, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 3, "converged": true}


unique_id: 605661d64ad6beb42521219a6ee0a7d5
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Rb_int1", "host": "Bi2I6", "dopant": "Rb", "site": "int1", "depth": 0.002963899250965834, "conv1": 0.00673952, "conv2": -0.106734, "en1": -28.53388621, "en2": -60.30899808, "defecttype": "interstitial", "extension_factor": 1.288284179004468, "supercell": 221, "dopant_chemical_potential": -0.933634225, "eform": 24.032768805000003, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": true}


unique_id: fb63d43f5c425b5a7fead91290a71f96
username: fafb
key_value_pairs:
  {"name": "C3Nb4_F_int2", "host": "Nb4C3", "dopant": "F", "site": "int2", "depth": 0.3569528853005673, "conv1": -0.00984407, "conv2": 0.000664832, "en1": -1121.90177833, "en2": -1121.89794821, "defecttype": "interstitial", "extension_factor": 1.021176561866853, "supercell": 441, "dopant_chemical_potential": -1.8299670325, "eform": 5.129986202499813, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: e338e9857c515bcdfbc3606fca60ca7f
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Co_int0", "host": "Nb2CO2", "dopant": "Co", "site": "int0", "depth": -0.0014683226308309454, "conv1": 0.0108377999999999, "conv2": 0.00913235, "en1": -765.135771, "en2": -765.19899253, "defecttype": "interstitial", "extension_factor": 1.276019318787878, "supercell": 441, "dopant_chemical_potential": -7.035318725, "eform": 9.566326864999926, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 5c3fb5afbf0208e55951fb84a647e9ae
username: fafb
key_value_pairs:
  {"name": "C2H2_Nd_int2", "host": "C2H2", "dopant": "Nd", "site": "int2", "depth": 3.0048001651253964, "conv1": -0.929615, "conv2": -0.0148477999999999, "en1": -395.95646056, "en2": -396.8988542, "defecttype": "adsorbate", "extension_factor": 4.079038255436774, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: e72e1d9e8275c0df0593f82b6106a2a8
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Bi_int3", "host": "Bi2I6", "dopant": "Bi", "site": "int3", "depth": 1.0124687020967358, "conv1": -0.00328825, "conv2": 0.3789679999999999, "en1": -27.70077144, "en2": -61.0092177, "defecttype": "adsorbate", "extension_factor": 1.214413193844073, "supercell": 221, "dopant_chemical_potential": -3.8828783716666666, "eform": 26.281793331666677, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": true}


unique_id: 3731dec269dcd54ae1e5126cec6ac81f
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Nd_int0", "host": "Ti2CO2", "dopant": "Nd", "site": "int0", "depth": 0.033264526176067295, "conv1": -0.488252, "conv2": -0.0216694, "en1": -705.94408156, "en2": -706.70192344, "defecttype": "interstitial", "extension_factor": 2.474133862417851, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 6, "converged": false}


unique_id: 3fd0e7f534c05b4a75ab70def1e6bc61
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Nd_ads2", "host": "Nb4C3", "dopant": "Nd", "site": "ads2", "depth": 1.658607764343461, "conv1": -0.0037199, "conv2": -3.4945e-05, "en1": -1129.91242864, "en2": -1129.91298469, "defecttype": "adsorbate", "extension_factor": 0.9392797841440677, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 60aecc81e174ddf93138f05540646100
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Tm_ads1", "host": "Nb4C3", "dopant": "Tm", "site": "ads1", "depth": 1.6410460516440624, "conv1": -0.00427857, "conv2": -0.00050459, "en1": -1129.19043475, "en2": -1129.20351006, "defecttype": "adsorbate", "extension_factor": 0.93426988238831, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: e33dae610043211680aeb9af7064a778
username: fafb
key_value_pairs:
  {"name": "BiITe_Ta_ads4", "host": "BiITe", "dopant": "Ta", "site": "ads4", "depth": -1.7242290898211787, "conv1": 1.12726, "conv2": 0.165295, "en1": -97.29234396, "en2": -96.97502811, "defecttype": "adsorbate", "extension_factor": 0.9640746725598344, "supercell": 331, "dopant_chemical_potential": -11.81970551, "eform": 2.410369760000004, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: df8841245d6daaac7310d2bcdcb8329a
username: fafb
key_value_pairs:
  {"name": "BiITe_K_ads4", "host": "BiITe", "dopant": "K", "site": "ads4", "depth": -2.3162613833167796, "conv1": 1.10326, "conv2": 0.206401, "en1": -91.03305643, "en2": -90.9013958, "defecttype": "adsorbate", "extension_factor": 1.006686488085698, "supercell": 331, "dopant_chemical_potential": -1.04398594, "eform": -2.2917175000000034, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 3eb3bd95a816d1a69c35317a8f069b3a
username: fafb
key_value_pairs:
  {"name": "BiITe_Gd_ads5", "host": "BiITe", "dopant": "Gd", "site": "ads5", "depth": -1.679241411016165, "conv1": -0.472009, "conv2": -0.101398, "en1": -96.42204746, "en2": -96.1753617, "defecttype": "adsorbate", "extension_factor": 0.940964079731446, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: da5aa22097ffedf7ba7958498ff5a4cf
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Cr_ads0", "host": "Nb2CO2", "dopant": "Cr", "site": "ads0", "depth": 1.8037706814681957, "conv1": -0.000710095, "conv2": 4.18911e-05, "en1": -774.69803275, "en2": -774.68127859, "defecttype": "adsorbate", "extension_factor": 0.9920673337566958, "supercell": 441, "dopant_chemical_potential": -9.512811205, "eform": 2.561533284999948, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 98ed1032c03c5c03b80f79ff989f6233
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ba_ads0", "host": "Nb2CO2", "dopant": "Ba", "site": "ads0", "depth": 1.9558087973287228, "conv1": -0.00394375, "conv2": -8.85226e-05, "en1": -771.53981583, "en2": -771.54822865, "defecttype": "adsorbate", "extension_factor": 0.9278948668894242, "supercell": 441, "dopant_chemical_potential": -1.90654936, "eform": -1.9116786200000744, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: a5e7e6e8cdd7eb441782b9cbff5ae646
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Pb_int1", "host": "Mo2CO2", "dopant": "Pb", "site": "int1", "depth": 0.31820611069136784, "conv1": 2.1257200000000003, "conv2": 1.71187, "en1": -659.48391116, "en2": -664.15351056, "defecttype": "interstitial", "extension_factor": 6.651098004589279, "supercell": 441, "dopant_chemical_potential": -3.554778985, "eform": 68.72369876500001, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": -14, "converged": false}


unique_id: 84ba76845b7fdf73bd74fb10a95ac87c
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Pb_ads1", "host": "Nb4C3", "dopant": "Pb", "site": "ads1", "depth": 1.6678119491364178, "conv1": -0.551195, "conv2": -1.4104, "en1": -1131.39649731, "en2": -1131.47147079, "defecttype": "adsorbate", "extension_factor": 0.9919096579155552, "supercell": 441, "dopant_chemical_potential": -3.554778985, "eform": -2.718724425000103, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": -1, "converged": false}


unique_id: 48f3baf561bfd68aef0bfcde80017f2f
username: fafb
key_value_pairs:
  {"name": "C2H2_Pb_int1", "host": "C2H2", "dopant": "Pb", "site": "int1", "depth": -3.003080974837006, "conv1": -0.870309, "conv2": 0.112138, "en1": -386.60791606, "en2": -389.63911145, "defecttype": "adsorbate", "extension_factor": 3.894983868378784, "supercell": 441, "dopant_chemical_potential": -3.554778985, "eform": 23.036851235000047, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: e27bd5605456c58d314fdb58d65adbe8
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Tl_ads0", "host": "Bi2I6", "dopant": "Tl", "site": "ads0", "depth": 2.616129055158462, "conv1": 0.0495307, "conv2": 0.1045519999999999, "en1": -86.63287662, "en2": -86.90933764, "defecttype": "adsorbate", "extension_factor": 1.0248564997842782, "supercell": 221, "dopant_chemical_potential": -2.229339995, "eform": -1.271864984999997, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": true}


unique_id: 19bbfa823d0bcf9b4985bca52de5a258
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Cu_int4", "host": "Bi2I6", "dopant": "Cu", "site": "int4", "depth": 0.0010663980846392506, "conv1": -0.328339, "conv2": 1.4863, "en1": -89.26986595, "en2": -88.63677762, "defecttype": "interstitial", "extension_factor": 1.0284480807620968, "supercell": 221, "dopant_chemical_potential": -3.7298232125, "eform": -1.4988217474999967, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: 716a6e9de34f767bffea87dd30acab4d
username: fafb
key_value_pairs:
  {"name": "BiITe_Cd_ads2", "host": "BiITe", "dopant": "Cd", "site": "ads2", "depth": 1.558934654461097, "conv1": -1.28417, "conv2": 0.357473, "en1": -89.97815304, "en2": -89.99632443, "defecttype": "adsorbate", "extension_factor": 1.0099415251089987, "supercell": 331, "dopant_chemical_potential": -0.76510757, "eform": -1.6655245000000014, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 5b95d8640410ae859d15613ced17da2d
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Y_ads1", "host": "Nb2CO2", "dopant": "Y", "site": "ads1", "depth": 2.695654799540777, "conv1": -0.0241584, "conv2": -0.000389289, "en1": -770.66419702, "en2": -770.34397962, "defecttype": "adsorbate", "extension_factor": 1.385308241913108, "supercell": 441, "dopant_chemical_potential": -6.42870606, "eform": 3.8147271099999536, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": -4, "converged": true}


unique_id: dfb3c61f4bd61233155566028f5f3575
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Cs_ads2", "host": "Nb2CO2", "dopant": "Cs", "site": "ads2", "depth": 2.0643702159880624, "conv1": -0.00460865, "conv2": 0.0003150209999999, "en1": -771.07134408, "en2": -771.09576188, "defecttype": "adsorbate", "extension_factor": 0.997852966279158, "supercell": 441, "dopant_chemical_potential": -0.847900625, "eform": -2.517860585000073, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: b34ff6fa07bfabc725083b20735ed0ea
username: fafb
key_value_pairs:
  {"name": "BiITe_Ni_ads5", "host": "BiITe", "dopant": "Ni", "site": "ads5", "depth": -1.1983965976757933, "conv1": 0.122977, "conv2": -0.4300569999999999, "en1": -93.26556309, "en2": -94.02507695, "defecttype": "adsorbate", "extension_factor": 0.9880399319702472, "supercell": 331, "dopant_chemical_potential": -5.469610195, "eform": -0.9897743949999996, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: d5bbc7e796906c174160b576d1f957b2
username: fafb
key_value_pairs:
  {"name": "CMo2O2_W_ads1", "host": "Mo2CO2", "dopant": "W", "site": "ads1", "depth": 2.20008192412178, "conv1": 0.00849203, "conv2": -0.0435223999999999, "en1": -735.11417128, "en2": -736.17069138, "defecttype": "adsorbate", "extension_factor": 1.156579534174964, "supercell": 441, "dopant_chemical_potential": -12.932701305, "eform": 6.084440264999988, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: f83e336bda40676e159505e982e1a311
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Xe_ads2", "host": "Nb2CO2", "dopant": "Xe", "site": "ads2", "depth": 2.2744532014137677, "conv1": -0.00215789, "conv2": 0.0091985, "en1": -767.65636409, "en2": -767.68370332, "defecttype": "adsorbate", "extension_factor": 1.276998212061771, "supercell": 441, "dopant_chemical_potential": -0.04017684, "eform": 0.0864741900000316, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: a7cf3be62ee84e2ab95f4cb3351056ab
username: fafb
key_value_pairs:
  {"name": "BiITe_Tl_ads5", "host": "BiITe", "dopant": "Tl", "site": "ads5", "depth": -1.8429655973439707, "conv1": -0.0261738, "conv2": -0.240588, "en1": -90.83295618, "en2": -91.42278073, "defecttype": "adsorbate", "extension_factor": 1.0828639034896668, "supercell": 331, "dopant_chemical_potential": -2.229339995, "eform": -1.6277483749999997, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": true}


unique_id: d0b41b37183de8b118de68e2b776c9da
username: fafb
key_value_pairs:
  {"name": "BiITe_F_ads5", "host": "BiITe", "dopant": "F", "site": "ads5", "depth": -0.981693482819241, "conv1": -0.709254, "conv2": -0.849851, "en1": -90.40838994, "en2": -89.93239151, "defecttype": "interstitial", "extension_factor": 1.030236047861827, "supercell": 331, "dopant_chemical_potential": -1.8299670325, "eform": -0.5367321175000024, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": false}


unique_id: b1a4d4f8d1125db47e3aa1a1c6719e36
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Li_int0", "host": "Nb4C3", "dopant": "Li", "site": "int0", "depth": -0.0034408155876804497, "conv1": -0.00135861, "conv2": -4.7358900000000005e-05, "en1": -1121.40205646, "en2": -1121.39723703, "defecttype": "interstitial", "extension_factor": 1.0256852589898822, "supercell": 441, "dopant_chemical_potential": -1.90645214, "eform": 5.707182489999868, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 8d437b59fd323056427454fcb4d01a07
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Li_ads0", "host": "Mo2CO2", "dopant": "Li", "site": "ads0", "depth": 1.7573294074370305, "conv1": -0.00430848, "conv2": 0.0010706, "en1": -732.88522654, "en2": -732.92328096, "defecttype": "adsorbate", "extension_factor": 0.9852541550932506, "supercell": 441, "dopant_chemical_potential": -1.90645214, "eform": -1.6943984800000738, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: a28dd638b53a526074194eeadc8773f1
username: fafb
key_value_pairs:
  {"name": "C2H2_Li_ads0", "host": "C2H2", "dopant": "Li", "site": "ads0", "depth": 2.52492611022624, "conv1": -0.00290775, "conv2": -0.00471893, "en1": -409.46345205, "en2": -409.444915, "defecttype": "adsorbate", "extension_factor": 1.1199170299834582, "supercell": 441, "dopant_chemical_potential": -1.90645214, "eform": 1.582720840000037, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 7266c7a0d71497536e955aa18d4b73a3
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Li_ads2", "host": "Ti2CO2", "dopant": "Li", "site": "ads2", "depth": 1.4608414662538716, "conv1": -0.00258292, "conv2": 0.000561713, "en1": -722.88260007, "en2": -722.90960783, "defecttype": "adsorbate", "extension_factor": 0.9704138916769092, "supercell": 441, "dopant_chemical_potential": -1.90645214, "eform": -175.05784716, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: baff8c87c85a59101c4bcff8e23b4b31
username: fafb
key_value_pairs:
  {"name": "Bi2I6_W_int4", "host": "Bi2I6", "dopant": "W", "site": "int4", "depth": 0.001224801440066495, "conv1": -2.26278, "conv2": 2.1025400000000003, "en1": -98.73245246, "en2": -96.80029356, "defecttype": "interstitial", "extension_factor": 1.0545657966472963, "supercell": 221, "dopant_chemical_potential": -12.932701305, "eform": -0.4594595949999931, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 48cc752816490461c5e219adee0f5ebf
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ni_ads0", "host": "Bi2I6", "dopant": "Ni", "site": "ads0", "depth": 2.209863337985925, "conv1": -0.18126, "conv2": -0.350461, "en1": -86.62626742, "en2": -87.23833795, "defecttype": "adsorbate", "extension_factor": 0.9718128272793002, "supercell": 221, "dopant_chemical_potential": -5.469610195, "eform": 1.6394049050000046, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 2, "converged": false}


unique_id: eee82f153dd3bed8b75ef24374c45f45
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ge_ads2", "host": "Bi2I6", "dopant": "Ge", "site": "ads2", "depth": 0.9207123446344169, "conv1": 0.0161118, "conv2": 0.107001, "en1": -86.82965176, "en2": -87.16823102, "defecttype": "interstitial", "extension_factor": 1.0616013602072722, "supercell": 221, "dopant_chemical_potential": -4.507869405, "eform": 0.7477710450000137, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": true}


unique_id: 3ed9e65b9e935269fb0e9b906b83dbab
username: fafb
key_value_pairs:
  {"name": "BiITe_Sc_ads3", "host": "BiITe", "dopant": "Sc", "site": "ads3", "depth": -2.2597613531079066, "conv1": -0.141111, "conv2": -0.679098, "en1": -94.39415216, "en2": -94.7664242, "defecttype": "adsorbate", "extension_factor": 0.9780945447052738, "supercell": 331, "dopant_chemical_potential": -6.249091255, "eform": -0.9516405850000034, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 81354fe5f7ee006458f4e608487ceb02
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Pr_int0", "host": "Nb4C3", "dopant": "Pr", "site": "int0", "depth": -0.0014143174835690108, "conv1": -0.0602933, "conv2": 0.108386, "en1": -1111.04190897, "en2": -1111.20651313, "defecttype": "interstitial", "extension_factor": 1.5538461978091762, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": false}


unique_id: aeba4ff1c904c28f3f0fe9d15576a397
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Pr_ads0", "host": "Mo2CO2", "dopant": "Pr", "site": "ads0", "depth": 1.845024770190511, "conv1": -0.0240369, "conv2": -0.0132742, "en1": -734.29684498, "en2": -734.7858838999999, "defecttype": "adsorbate", "extension_factor": 0.9457587881739322, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 20e8b7320bf53294309df6e15bc384ce
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Pr_ads2", "host": "Ti2CO2", "dopant": "Pr", "site": "ads2", "depth": 1.573688541849709, "conv1": 0.0686179, "conv2": 0.0159459, "en1": -720.62337248, "en2": -720.53892624, "defecttype": "adsorbate", "extension_factor": 1.2286184815382029, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: c86e4a4af465146856c64c47557ff7b0
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Hf_int3", "host": "Bi2I6", "dopant": "Hf", "site": "int3", "depth": 0.46023352775577636, "conv1": 0.412647, "conv2": 0.00585595, "en1": -99.4122588, "en2": -100.17280961, "defecttype": "interstitial", "extension_factor": 1.0837453349876305, "supercell": 221, "dopant_chemical_potential": -9.92359994, "eform": -6.841077009999994, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 8bb7a7a6a68b6d5f0aec631fb5d3344d
username: fafb
key_value_pairs:
  {"name": "C2H2_Pr_ads0", "host": "C2H2", "dopant": "Pr", "site": "ads0", "depth": 2.8266222208539897, "conv1": -0.0019171, "conv2": -0.0008560519999999, "en1": -409.55288925, "en2": -409.57308918, "defecttype": "adsorbate", "extension_factor": 1.0109877604004291, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: d54bbde19b10901cfe8e712b35c6116e
username: fafb
key_value_pairs:
  {"name": "BiITe_Au_ads2", "host": "BiITe", "dopant": "Au", "site": "ads2", "depth": 1.393254911175097, "conv1": 0.127112, "conv2": -0.433835, "en1": -90.70197048, "en2": -91.28941024, "defecttype": "adsorbate", "extension_factor": 0.987064711112036, "supercell": 331, "dopant_chemical_potential": -3.2074311425, "eform": -0.5162867374999953, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: f0f960330d04b2f9e5cc80b00fde3765
username: fafb
key_value_pairs:
  {"name": "CNb2O2_La_ads0", "host": "Nb2CO2", "dopant": "La", "site": "ads0", "depth": 1.8314812839719714, "conv1": -0.00416435, "conv2": -5.63561e-05, "en1": -772.43316478, "en2": -772.43689612, "defecttype": "adsorbate", "extension_factor": 0.9228846638884106, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 8b07db255f990f9b1b47e818e355a1e2
username: fafb
key_value_pairs:
  {"name": "BiITe_Tc_ads2", "host": "BiITe", "dopant": "Tc", "site": "ads2", "depth": 1.4050451952728142, "conv1": 1.43958, "conv2": -0.90569, "en1": -96.98503363, "en2": -97.31203179, "defecttype": "adsorbate", "extension_factor": 0.955556864772566, "supercell": 331, "dopant_chemical_potential": -10.341723195, "eform": 0.595383764999994, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 2, "converged": false}


unique_id: e9e942d7559710f7c9be98eee73ffea7
username: fafb
key_value_pairs:
  {"name": "As2_Pr_ads1", "host": "As2", "dopant": "Pr", "site": "ads1", "depth": 3.1717366457604426, "conv1": -0.00695273, "conv2": -0.00614811, "en1": -83.60321715, "en2": -83.87967467, "defecttype": "adsorbate", "extension_factor": 0.7998868939868864, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: bd122d03b0dac5c4a873eeded8eb7347
username: fafb
key_value_pairs:
  {"name": "BiITe_Eu_ads5", "host": "BiITe", "dopant": "Eu", "site": "ads5", "depth": -1.8050224466504503, "conv1": 0.822176, "conv2": -0.496242, "en1": -92.00888224, "en2": -91.97384326, "defecttype": "adsorbate", "extension_factor": 0.9437264270701156, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 1384614d157708a20dc400873ae3cc4a
username: fafb
key_value_pairs:
  {"name": "C3Nb4_W_ads1", "host": "Nb4C3", "dopant": "W", "site": "ads1", "depth": 1.504880116485187, "conv1": 0.00661796, "conv2": -0.00039803, "en1": -1129.83204342, "en2": -1129.83788501, "defecttype": "adsorbate", "extension_factor": 1.2792797480511482, "supercell": 441, "dopant_chemical_potential": -12.932701305, "eform": 8.292783674999873, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 88bc1be72f5a203903b1d25ae41440ad
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Hg_ads0", "host": "Ti2CO2", "dopant": "Hg", "site": "ads0", "depth": 2.2555465584178287, "conv1": -0.00457552, "conv2": -6.38576e-05, "en1": -719.14414065, "en2": -719.17116314, "defecttype": "adsorbate", "extension_factor": 1.1889307349803713, "supercell": 441, "dopant_chemical_potential": -0.183595435, "eform": -173.0422591749999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: a67d0de5d52ae571c7e927b86eab6937
username: fafb
key_value_pairs:
  {"name": "As2_Li_ads1", "host": "As2", "dopant": "Li", "site": "ads1", "depth": 3.3682058352194844, "conv1": -0.00256918, "conv2": -0.00404854, "en1": -81.55701109, "en2": -81.62348497, "defecttype": "adsorbate", "extension_factor": 1.0112791477846768, "supercell": 331, "dopant_chemical_potential": -1.90645214, "eform": -0.0952294500000039, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 4118b2c0025f32230fd51f0fd13322a7
username: fafb
key_value_pairs:
  {"name": "C2H2_Hg_ads2", "host": "C2H2", "dopant": "Hg", "site": "ads2", "depth": 3.2134143298444457, "conv1": -0.00235421, "conv2": -0.00118101, "en1": -297.43699601, "en2": -409.15129618, "defecttype": "adsorbate", "extension_factor": 1.67414418267274, "supercell": 441, "dopant_chemical_potential": -0.183595435, "eform": 0.1534829550000429, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: f0f58d49519677427f91d238622e8f2b
username: fafb
key_value_pairs:
  {"name": "CNb2O2_I_int0", "host": "Nb2CO2", "dopant": "I", "site": "int0", "depth": 0.03296844089358079, "conv1": -0.042923, "conv2": -0.035436, "en1": -743.56210361, "en2": -742.87361259, "defecttype": "interstitial", "extension_factor": 2.289708081038952, "supercell": 441, "dopant_chemical_potential": -1.522929255, "eform": 26.37931733499999, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 10, "converged": true}


unique_id: 501b2735602a48e59dc74b058daf99ab
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Hg_ads2", "host": "Mo2CO2", "dopant": "Hg", "site": "ads2", "depth": 2.0038100293585352, "conv1": 0.0526595, "conv2": 0.00155955, "en1": -729.37478669, "en2": -729.33768567, "defecttype": "adsorbate", "extension_factor": 1.233965093955181, "supercell": 441, "dopant_chemical_potential": -0.183595435, "eform": 0.1683401049999409, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: eac36c47e3cf8beba87266a5c751dd28
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Gd_ads0", "host": "Bi2I6", "dopant": "Gd", "site": "ads0", "depth": 2.3673432720366536, "conv1": 0.0757531, "conv2": 0.546054, "en1": -89.25369949, "en2": -88.65802903, "defecttype": "adsorbate", "extension_factor": 0.9652917388593304, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: cebe4ae526649c02d8197adb7d641bda
username: fafb
key_value_pairs:
  {"name": "BiITe_Sb_ads1", "host": "BiITe", "dopant": "Sb", "site": "ads1", "depth": 1.860765753984779, "conv1": -1.01054, "conv2": 0.0154942999999999, "en1": -92.79169781, "en2": -93.02674053, "defecttype": "adsorbate", "extension_factor": 1.0115449537495171, "supercell": 331, "dopant_chemical_potential": -4.14761935, "eform": -1.3134288199999975, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 3be83bf36657f0b3db193b6db1392a42
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Lu_ads2", "host": "Nb4C3", "dopant": "Lu", "site": "ads2", "depth": 1.6286596683597525, "conv1": -0.00298932, "conv2": -2.59387e-05, "en1": -1129.10278787, "en2": -1129.10519314, "defecttype": "adsorbate", "extension_factor": 0.9404236592155392, "supercell": 441, "dopant_chemical_potential": -4.452474715, "eform": 0.5452489549999262, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 9, "converged": true}


unique_id: 5ffd6ba6cc3301a816e13ad595a383b0
username: fafb
key_value_pairs:
  {"name": "C2H2_Lu_int2", "host": "C2H2", "dopant": "Lu", "site": "int2", "depth": 2.179486752131211, "conv1": -0.374007, "conv2": -0.109345, "en1": -392.51437753, "en2": -398.62233173, "defecttype": "adsorbate", "extension_factor": 2.710424289731705, "supercell": 441, "dopant_chemical_potential": -4.452474715, "eform": 14.951326685000032, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 6087dab3f5282f7e57dd7ce9f1aea521
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Lu_int0", "host": "Ti2CO2", "dopant": "Lu", "site": "int0", "depth": 0.007137980928823424, "conv1": -0.0112899, "conv2": 1.7061400000000002e-05, "en1": -717.57401206, "en2": -717.82480781, "defecttype": "interstitial", "extension_factor": 1.450840039485909, "supercell": 441, "dopant_chemical_potential": -4.452474715, "eform": -167.427024565, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: fc0d9faf62f86ab8335f7537bc93ca18
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ta_ads1", "host": "Bi2I6", "dopant": "Ta", "site": "ads1", "depth": 1.4186961469008263, "conv1": 0.243062, "conv2": -2.69516, "en1": -97.24198335, "en2": -98.33107129, "defecttype": "adsorbate", "extension_factor": 0.95978599130962, "supercell": 221, "dopant_chemical_potential": -11.81970551, "eform": -3.1032331199999903, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 1f69320bcdd3625e67f833c3fdf7ee7f
username: fafb
key_value_pairs:
  {"name": "BiITe_S_int1", "host": "BiITe", "dopant": "S", "site": "int1", "depth": -0.0093369539368613, "conv1": -0.596094, "conv2": 0.399012, "en1": -90.96151066, "en2": -88.79682817, "defecttype": "interstitial", "extension_factor": 1.248615566288825, "supercell": 331, "dopant_chemical_potential": -3.50545684, "eform": 2.274321030000002, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 2, "converged": false}


unique_id: c25a8b99fa5eca80ef5174a249f52d16
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Cd_int0", "host": "Nb2CO2", "dopant": "Cd", "site": "int0", "depth": -0.04165766945559367, "conv1": 0.0204994, "conv2": -0.0771483999999999, "en1": -741.36592908, "en2": -742.85145152, "defecttype": "interstitial", "extension_factor": 2.529320324588381, "supercell": 441, "dopant_chemical_potential": -0.76510757, "eform": 25.643656720000035, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 11, "converged": true}


unique_id: cda1162bf865d011514faeba0063f40a
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Fe_ads0", "host": "Nb2CO2", "dopant": "Fe", "site": "ads0", "depth": 1.7674437738840225, "conv1": -0.00206823, "conv2": -0.000398334, "en1": -772.40350806, "en2": -772.25226089, "defecttype": "adsorbate", "extension_factor": 1.0056041593035054, "supercell": 441, "dopant_chemical_potential": -8.24112909, "eform": 3.7188688699999775, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 1a48b960e1dee0f7fc066ea667e4abea
username: fafb
key_value_pairs:
  {"name": "C2H2_P_ads1", "host": "C2H2", "dopant": "P", "site": "ads1", "depth": 2.3772899150053672, "conv1": -0.0116189, "conv2": -0.00262857, "en1": -410.84806516, "en2": -410.96850726, "defecttype": "adsorbate", "extension_factor": 1.549013264075999, "supercell": 441, "dopant_chemical_potential": -5.37555892, "eform": 3.5282353599999934, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 691f8a07d39e763d1f9882105b56693e
username: fafb
key_value_pairs:
  {"name": "BiITe_As_ads3", "host": "BiITe", "dopant": "As", "site": "ads3", "depth": -2.274141074722125, "conv1": 1.00116, "conv2": -0.642049, "en1": -90.3119542, "en2": -90.98109647, "defecttype": "adsorbate", "extension_factor": 1.0247886640368664, "supercell": 331, "dopant_chemical_potential": -4.681127165, "eform": 1.2657230550000031, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": false}


unique_id: 1c6f76a83c9a4e7a4f7e2227645afa3d
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Pt_int2", "host": "Bi2I6", "dopant": "Pt", "site": "int2", "depth": -0.2358386528723092, "conv1": 0.53359, "conv2": 0.294247, "en1": -89.35640565, "en2": -89.51171283, "defecttype": "interstitial", "extension_factor": 1.0259543025992657, "supercell": 221, "dopant_chemical_potential": -6.1156370275, "eform": 0.0120568575000135, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 9ce14b22382bd43a7126f74fd9c5b2ba
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Sr_ads2", "host": "Nb2CO2", "dopant": "Sr", "site": "ads2", "depth": 1.676060987745924, "conv1": -0.0032854, "conv2": -6.70924e-05, "en1": -772.07044044, "en2": -772.07053185, "defecttype": "adsorbate", "extension_factor": 0.9484004784866404, "supercell": 441, "dopant_chemical_potential": -1.6408387475, "eform": -2.6996924324999707, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: bcd6654134b2f00196d316271fa76487
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Cl_int0", "host": "Mo2CO2", "dopant": "Cl", "site": "int0", "depth": 0.12367569002237408, "conv1": 0.168922, "conv2": 0.00832801, "en1": -715.78241501, "en2": -715.86729016, "defecttype": "interstitial", "extension_factor": 2.0667028390257483, "supercell": 441, "dopant_chemical_potential": -1.84984151, "eform": 15.304981689999943, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 11, "converged": false}


unique_id: f052534c42ffe1ffa09a3cb3e91850b5
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Cl_ads0", "host": "Nb4C3", "dopant": "Cl", "site": "ads0", "depth": 1.622866681154915, "conv1": -0.00167738, "conv2": -9.3316e-05, "en1": -1129.55520731, "en2": -1129.55181657, "defecttype": "adsorbate", "extension_factor": 0.978219080668036, "supercell": 441, "dopant_chemical_potential": -1.84984151, "eform": -2.5040076800001194, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: cc56c93cd8580595ef48a8ab90072238
username: fafb
key_value_pairs:
  {"name": "As2_Ir_ads2", "host": "As2", "dopant": "Ir", "site": "ads2", "depth": 2.9182246617549645, "conv1": -0.326949, "conv2": -0.00184373, "en1": -85.37944722, "en2": -86.96020806, "defecttype": "adsorbate", "extension_factor": 0.9825722937284936, "supercell": 331, "dopant_chemical_potential": -8.8569808225, "eform": 1.5185761425000042, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 9cec12601c56f811f6f32cc0c4472a7d
username: fafb
key_value_pairs:
  {"name": "C2H2_Cl_int0", "host": "C2H2", "dopant": "Cl", "site": "int0", "depth": -0.15736009381133628, "conv1": -0.0949455, "conv2": -0.00639798, "en1": -396.53898458, "en2": -397.34775145, "defecttype": "interstitial", "extension_factor": 1.3162478659373025, "supercell": 441, "dopant_chemical_potential": -1.84984151, "eform": 13.623273760000044, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: d2b3a0aaf1a7d0a38947f92dc5c0d328
username: fafb
key_value_pairs:
  {"name": "Bi2I6_In_ads2", "host": "Bi2I6", "dopant": "In", "site": "ads2", "depth": 1.4691518278920965, "conv1": 0.377901, "conv2": 0.356039, "en1": -88.57643613, "en2": -88.64994325, "defecttype": "adsorbate", "extension_factor": 1.0073531721650504, "supercell": 221, "dopant_chemical_potential": -2.5362335, "eform": -2.70557709, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 53f20858e615faf3f059d29d5e798314
username: fafb
key_value_pairs:
  {"name": "BiITe_N_ads1", "host": "BiITe", "dopant": "N", "site": "ads1", "depth": 0.9634650812364285, "conv1": 0.280285, "conv2": -0.689334, "en1": -93.54476301, "en2": -94.18071976, "defecttype": "interstitial", "extension_factor": 1.0243356279135487, "supercell": 331, "dopant_chemical_potential": -8.34141351, "eform": 1.7263861099999982, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 4cc1cf9298ddac3a4b3f134060ddb95d
username: fafb
key_value_pairs:
  {"name": "CNb2O2_O_int1", "host": "Nb2CO2", "dopant": "O", "site": "int1", "depth": 0.7494165975403981, "conv1": -0.00975755, "conv2": -1.47124e-05, "en1": -771.62406319, "en2": -771.6439498999999, "defecttype": "interstitial", "extension_factor": 1.038260412398444, "supercell": 441, "dopant_chemical_potential": -4.953416425, "eform": 1.0394671949999292, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 5b14d75de7f47238c52b9bc5dd4c0d0e
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Rh_int3", "host": "Bi2I6", "dopant": "Rh", "site": "int3", "depth": 0.4552908394048113, "conv1": 0.490461, "conv2": -0.0471402, "en1": -91.38637485, "en2": -91.19357757, "defecttype": "interstitial", "extension_factor": 1.0502648293999213, "supercell": 221, "dopant_chemical_potential": -7.24930329, "eform": -0.5361416199999951, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 2, "converged": false}


unique_id: 360545befed2fa8e2e516129593e27a4
username: fafb
key_value_pairs:
  {"name": "BiITe_Co_ads2", "host": "BiITe", "dopant": "Co", "site": "ads2", "depth": 1.223606594691209, "conv1": 0.0910091, "conv2": 0.319891, "en1": -95.10458752, "en2": -95.58279219, "defecttype": "adsorbate", "extension_factor": 0.9857842736662624, "supercell": 331, "dopant_chemical_potential": -7.035318725, "eform": -0.9817811050000068, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 2, "converged": false}


unique_id: 6f1ec28750e27516f7879f21e5a5f5c0
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ir_ads1", "host": "Ti2CO2", "dopant": "Ir", "site": "ads1", "depth": 1.402993612913434, "conv1": -0.000480163, "conv2": 0.157495, "en1": -721.98902314, "en2": -722.42531835, "defecttype": "adsorbate", "extension_factor": 0.951556882363478, "supercell": 441, "dopant_chemical_potential": -8.8569808225, "eform": -167.62302899749997, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: d98eca046cec6a6a8d9a9c9d24a82a20
username: fafb
key_value_pairs:
  {"name": "As2_Cl_int1", "host": "As2", "dopant": "Cl", "site": "int1", "depth": 0.0041994193817670835, "conv1": -0.0145899, "conv2": -0.0768589, "en1": -77.26775209, "en2": -77.37229339, "defecttype": "interstitial", "extension_factor": 1.066914350484777, "supercell": 331, "dopant_chemical_potential": -1.84984151, "eform": 4.099351500000006, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: e828a37bcf2b684ea9d51cc036c04d26
username: fafb
key_value_pairs:
  {"name": "Bi2I6_C_ads2", "host": "Bi2I6", "dopant": "C", "site": "ads2", "depth": 0.8768822403085632, "conv1": -1.0960299999999998, "conv2": 0.265615, "en1": -90.38614325, "en2": -90.3337674, "defecttype": "interstitial", "extension_factor": 1.0598212564306713, "supercell": 221, "dopant_chemical_potential": -9.2282470075, "eform": 2.302612267500008, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 609419453dbe47328d294f3c9603f990
username: fafb
key_value_pairs:
  {"name": "BiITe_Nb_ads5", "host": "BiITe", "dopant": "Nb", "site": "ads5", "depth": -1.5300743251797035, "conv1": -3.26507, "conv2": -2.5742700000000003, "en1": -103.80510606, "en2": -104.15287682, "defecttype": "adsorbate", "extension_factor": 0.9675292382025212, "supercell": 331, "dopant_chemical_potential": -10.22726841, "eform": -6.3599160500000025, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: b621a53835cec5001299c91d3a1dbb29
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ru_int1", "host": "Ti2CO2", "dopant": "Ru", "site": "int1", "depth": 0.24927987178540106, "conv1": -2.26702, "conv2": 0.0529673, "en1": -684.69553636, "en2": -694.39194575, "defecttype": "interstitial", "extension_factor": 2.4316513865718923, "supercell": 441, "dopant_chemical_potential": -9.241992205, "eform": -139.20464501499995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: b1ceee2c949978a05dcf013a0edac570
username: fafb
key_value_pairs:
  {"name": "BiITe_Te_ads0", "host": "BiITe", "dopant": "Te", "site": "ads0", "depth": 0.0057851858783957, "conv1": -0.0609717, "conv2": -0.4182649999999999, "en1": -89.99113865, "en2": -90.74504218, "defecttype": "interstitial", "extension_factor": 1.0009596545648891, "supercell": 331, "dopant_chemical_potential": -3.14365439, "eform": -0.0356954299999987, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": false}


unique_id: b7cde540e98da6747dbe595d12f1f4aa
username: fafb
key_value_pairs:
  {"name": "BiITe_O_ads0", "host": "BiITe", "dopant": "O", "site": "ads0", "depth": 1.9404600403483294, "conv1": 0.634991, "conv2": -0.0598283, "en1": -92.68281557, "en2": -92.94533392, "defecttype": "adsorbate", "extension_factor": 0.988832305642114, "supercell": 331, "dopant_chemical_potential": -4.953416425, "eform": -0.4262251349999957, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: ab1e408fe807e611ecf1af3100c1eef9
username: fafb
key_value_pairs:
  {"name": "As2_Al_ads1", "host": "As2", "dopant": "Al", "site": "ads1", "depth": 2.8797619217970696, "conv1": 0.000471284, "conv2": -0.00167611, "en1": -82.13592957, "en2": -82.20469375, "defecttype": "adsorbate", "extension_factor": 1.0015902140269797, "supercell": 331, "dopant_chemical_potential": -3.7374191225, "eform": 1.1545287524999988, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 4c083d420eab9aca2d6d20706a0cb40d
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ir_int3", "host": "Bi2I6", "dopant": "Ir", "site": "int3", "depth": 0.43000723637541927, "conv1": -0.235682, "conv2": -1.28909, "en1": -91.68905731, "en2": -93.01445995, "defecttype": "interstitial", "extension_factor": 1.0487882824443806, "supercell": 221, "dopant_chemical_potential": -8.8569808225, "eform": -0.7493464674999952, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 94886b6e9b6b0b764ce6c8541e29d467
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Dy_ads2", "host": "Nb2CO2", "dopant": "Dy", "site": "ads2", "depth": 1.461900244277833, "conv1": -0.00325139, "conv2": -0.000166725, "en1": -773.95853477, "en2": -773.95967466, "defecttype": "adsorbate", "extension_factor": 0.900464889700263, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: ce463bc20cfc0675ac07626385d4f073
username: fafb
key_value_pairs:
  {"name": "Bi2I6_P_int4", "host": "Bi2I6", "dopant": "P", "site": "int4", "depth": 0.0018766078650534715, "conv1": 0.320696, "conv2": 0.0629199, "en1": -90.65087902, "en2": -90.46396574, "defecttype": "interstitial", "extension_factor": 1.0331044808187189, "supercell": 221, "dopant_chemical_potential": -5.37555892, "eform": -1.6802741599999995, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 84ae8aa37bae46c09ac619792781a1f9
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Rh_ads1", "host": "Ti2CO2", "dopant": "Rh", "site": "ads1", "depth": 1.6328167560451656, "conv1": -0.0357293, "conv2": -0.0008692989999999, "en1": -722.78596804, "en2": -722.84174324, "defecttype": "adsorbate", "extension_factor": 0.9227284768535758, "supercell": 441, "dopant_chemical_potential": -7.24930329, "eform": -169.64713142, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 2df66fe07d7936e89c6dcf8371d6836c
username: fafb
key_value_pairs:
  {"name": "BiITe_Ca_ads4", "host": "BiITe", "dopant": "Ca", "site": "ads4", "depth": -1.9819173238771535, "conv1": 0.323823, "conv2": 0.674413, "en1": -92.52777523, "en2": -92.5325984, "defecttype": "adsorbate", "extension_factor": 0.9835659630822632, "supercell": 331, "dopant_chemical_potential": -1.9296010675, "eform": -3.0373049724999976, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 5deab625e818c65b292c1f97db8725c7
username: fafb
key_value_pairs:
  {"name": "BiITe_Ga_ads3", "host": "BiITe", "dopant": "Ga", "site": "ads3", "depth": -2.432096658281433, "conv1": -0.237938, "conv2": -0.2092389999999999, "en1": -91.19314818, "en2": -91.08615786, "defecttype": "adsorbate", "extension_factor": 1.0239071517547436, "supercell": 331, "dopant_chemical_potential": -2.92144759375, "eform": -0.5990179062500003, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: ababd5af02a289655919be52c10b78ab
username: fafb
key_value_pairs:
  {"name": "C3Nb4_In_ads2", "host": "Nb4C3", "dopant": "In", "site": "ads2", "depth": 1.6499783068093186, "conv1": 0.360579, "conv2": 1.06564, "en1": -1131.55480887, "en2": -1130.24646863, "defecttype": "adsorbate", "extension_factor": 1.0063173622365449, "supercell": 441, "dopant_chemical_potential": -2.5362335, "eform": -2.5122677500000723, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": -2, "converged": false}


unique_id: aa63294a8e29e54f8fdd5b1029780af8
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_In_int0", "host": "Ti2CO2", "dopant": "In", "site": "int0", "depth": 0.05978126964840913, "conv1": 0.703226, "conv2": -3.73133, "en1": -657.74226196, "en2": -663.19634076, "defecttype": "interstitial", "extension_factor": 1.475005995861974, "supercell": 441, "dopant_chemical_potential": -2.5362335, "eform": -114.71479872999996, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 2dba7e07ffcd22436fe4413c35e3633e
username: fafb
key_value_pairs:
  {"name": "As2_Rh_ads2", "host": "As2", "dopant": "Rh", "site": "ads2", "depth": 3.0407189326744053, "conv1": -0.00269557, "conv2": -0.0126889, "en1": -84.37766533, "en2": -85.64484194, "defecttype": "adsorbate", "extension_factor": 1.0099458251985551, "supercell": 331, "dopant_chemical_potential": -7.24930329, "eform": 1.226264729999997, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: fd34c5da7cb15c96a79c866a7f523ef1
username: fafb
key_value_pairs:
  {"name": "C2H2_In_int2", "host": "C2H2", "dopant": "In", "site": "int2", "depth": 1.95701658275316, "conv1": -0.237296, "conv2": -0.201297, "en1": -398.24285113, "en2": -397.74418836, "defecttype": "adsorbate", "extension_factor": 2.3438176746896238, "supercell": 441, "dopant_chemical_potential": -2.5362335, "eform": 13.913228840000007, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: d3f33143f44cbd680aa1ae37cf899803
username: fafb
key_value_pairs:
  {"name": "C3Nb4_P_ads1", "host": "Nb4C3", "dopant": "P", "site": "ads1", "depth": 1.4902326590029176, "conv1": -0.00410101, "conv2": 4.02981e-05, "en1": -1132.44611078, "en2": -1132.44793058, "defecttype": "adsorbate", "extension_factor": 0.96401223985084, "supercell": 441, "dopant_chemical_potential": -5.37555892, "eform": -1.8744042800001388, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 9f822c3adc12c7abec1b4e1aa3929e7a
username: fafb
key_value_pairs:
  {"name": "CNb2O2_S_ads0", "host": "Nb2CO2", "dopant": "S", "site": "ads0", "depth": 1.7221377531791018, "conv1": -0.00359841, "conv2": -1.20685e-05, "en1": -769.40509338, "en2": -769.40343055, "defecttype": "adsorbate", "extension_factor": 1.0012590598878472, "supercell": 441, "dopant_chemical_potential": -3.50545684, "eform": 1.8320269599999284, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: ddf27f50571f41828d809e61efa4d991
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Cl_ads0", "host": "Bi2I6", "dopant": "Cl", "site": "ads0", "depth": 2.3072935464684377, "conv1": 0.128115, "conv2": 0.0423446999999999, "en1": -85.42483765, "en2": -85.75786242, "defecttype": "adsorbate", "extension_factor": 1.007102331516582, "supercell": 221, "dopant_chemical_potential": -1.84984151, "eform": -0.4998882499999882, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 13f9cd5e9b2207ce77fde7e392a5b63a
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Al_ads0", "host": "Mo2CO2", "dopant": "Al", "site": "ads0", "depth": 1.7819243577760084, "conv1": -0.00984048, "conv2": 0.00680199, "en1": -733.01717136, "en2": -732.97659001, "defecttype": "adsorbate", "extension_factor": 1.0140479152967008, "supercell": 441, "dopant_chemical_potential": -3.7374191225, "eform": 0.0832594524999872, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 2a3d05ffa944e48ec0e47901aee7ac3f
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Pt_int2", "host": "Nb4C3", "dopant": "Pt", "site": "int2", "depth": 0.3831895901257189, "conv1": 0.0501181, "conv2": 0.00590006, "en1": -1121.34363993, "en2": -1121.22982542, "defecttype": "interstitial", "extension_factor": 1.1029981407335392, "supercell": 441, "dopant_chemical_potential": -6.1156370275, "eform": 10.083778987499912, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": false}


unique_id: 53e0d7450b1a62315d3996eae8bc8aa8
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Pt_ads2", "host": "Mo2CO2", "dopant": "Pt", "site": "ads2", "depth": 1.3852919636743952, "conv1": -0.116077, "conv2": -0.00538559, "en1": -732.13392785, "en2": -732.38283861, "defecttype": "adsorbate", "extension_factor": 0.9891633247130308, "supercell": 441, "dopant_chemical_potential": -6.1156370275, "eform": 3.055228757499961, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 1e0388f37284f9d93cee29fbd4370f3c
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_F_ads0", "host": "Ti2CO2", "dopant": "F", "site": "ads0", "depth": 1.8617678273544678, "conv1": -0.00260785, "conv2": -0.000167709, "en1": -720.64326125, "en2": -720.65810834, "defecttype": "adsorbate", "extension_factor": 1.1221271856739292, "supercell": 441, "dopant_chemical_potential": -1.8299670325, "eform": -172.88283277749997, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 34875a04fc7b14a7cd6149b431751db9
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Al_int0", "host": "Nb4C3", "dopant": "Al", "site": "int0", "depth": 0.0008880812106920548, "conv1": -0.00478413, "conv2": -0.00898879, "en1": -1119.1858647, "en2": -1119.19596718, "defecttype": "interstitial", "extension_factor": 1.0407979073349745, "supercell": 441, "dopant_chemical_potential": -3.7374191225, "eform": 9.739419322499884, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 4428ebb9bf23a48fad17783d7b3967cf
username: fafb
key_value_pairs:
  {"name": "C2H2_Pt_ads2", "host": "C2H2", "dopant": "Pt", "site": "ads2", "depth": 1.9829226108889844, "conv1": -0.00146523, "conv2": -0.000354884, "en1": -410.38953846, "en2": -410.38856404, "defecttype": "adsorbate", "extension_factor": 1.1340523149832542, "supercell": 441, "dopant_chemical_potential": -6.1156370275, "eform": 4.848256687500012, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 11d85df358f9cb9969234cc5d79e7641
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Pt_ads0", "host": "Ti2CO2", "dopant": "Pt", "site": "ads0", "depth": 1.8483791871964725, "conv1": -0.00426814, "conv2": 6.36999e-05, "en1": -721.14116354, "en2": -721.14801412, "defecttype": "adsorbate", "extension_factor": 0.9816910466975056, "supercell": 441, "dopant_chemical_potential": -6.1156370275, "eform": -169.08706856249995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 88b74a6c482572c5f067b14369ffd4ec
username: fafb
key_value_pairs:
  {"name": "C2H2_Al_ads0", "host": "C2H2", "dopant": "Al", "site": "ads0", "depth": 2.6708113557852884, "conv1": -0.00518829, "conv2": 4.6057e-06, "en1": -409.52512606, "en2": -409.53419674, "defecttype": "adsorbate", "extension_factor": 1.1686265572109609, "supercell": 441, "dopant_chemical_potential": -3.7374191225, "eform": 3.3244060824999906, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 8b196e9cd0fb2952239197e87aa7bf0d
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Al_ads2", "host": "Ti2CO2", "dopant": "Al", "site": "ads2", "depth": 1.333345121901156, "conv1": -0.00465424, "conv2": -5.65488e-05, "en1": -723.31266586, "en2": -723.29707332, "defecttype": "adsorbate", "extension_factor": 0.9751186775297628, "supercell": 441, "dopant_chemical_potential": -3.7374191225, "eform": -173.61434566749998, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 86ee82754ca509614556234ad0a0dcc7
username: fafb
key_value_pairs:
  {"name": "CNb2O2_N_int0", "host": "Nb2CO2", "dopant": "N", "site": "int0", "depth": -0.012475958351673552, "conv1": -0.00161232, "conv2": -0.00203766, "en1": -771.43792886, "en2": -771.47272198, "defecttype": "interstitial", "extension_factor": 1.065320115982068, "supercell": 441, "dopant_chemical_potential": -8.34141351, "eform": 4.598692200000022, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 86d0b0f68dd90c32ae99c8340b85d0c2
username: fafb
key_value_pairs:
  {"name": "BiITe_Se_ads1", "host": "BiITe", "dopant": "Se", "site": "ads1", "depth": 1.71159345441582, "conv1": 0.195762, "conv2": -0.249325, "en1": -91.92972568, "en2": -91.37410187, "defecttype": "adsorbate", "extension_factor": 1.0218016619286512, "supercell": 331, "dopant_chemical_potential": -3.5038482133333333, "eform": -0.3045612966666709, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 190e37deb3303b8b605ab688e5ee5f6b
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ta_int1", "host": "Mo2CO2", "dopant": "Ta", "site": "int1", "depth": 0.35864471878187554, "conv1": -7.5636, "conv2": -6.129169999999999, "en1": -682.16568596, "en2": -678.07353228, "defecttype": "interstitial", "extension_factor": 5.752450348224777, "supercell": 441, "dopant_chemical_potential": -11.81970551, "eform": 63.06860356999999, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": -2, "converged": false}


unique_id: 679fa704545388fbe682f32b6d74a14f
username: fafb
key_value_pairs:
  {"name": "C2H2_W_ads1", "host": "C2H2", "dopant": "W", "site": "ads1", "depth": 2.527525382801148, "conv1": -0.00500578, "conv2": -0.00017204, "en1": -413.82299212, "en2": -413.83180925, "defecttype": "adsorbate", "extension_factor": 1.2105295006824208, "supercell": 441, "dopant_chemical_potential": -12.932701305, "eform": 8.222075755000025, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 1839522eb20eef2cda554a5fe8194d2f
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ta_ads1", "host": "Nb4C3", "dopant": "Ta", "site": "ads1", "depth": 1.5298400237043235, "conv1": -0.00237897, "conv2": -0.0012357999999999, "en1": -1134.22370132, "en2": -1134.20104886, "defecttype": "adsorbate", "extension_factor": 0.9167708823362908, "supercell": 441, "dopant_chemical_potential": -11.81970551, "eform": 2.8166240300000087, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 288703e7e65b1354022e8309b5a9fce7
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Lu_ads2", "host": "Bi2I6", "dopant": "Lu", "site": "ads2", "depth": 1.5990117248730442, "conv1": -0.00303464, "conv2": -0.000405871, "en1": -85.92225131, "en2": -85.96516302, "defecttype": "adsorbate", "extension_factor": 0.9594466193235476, "supercell": 221, "dopant_chemical_potential": -4.452474715, "eform": 1.8954443550000013, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": true}


unique_id: e3aad590dc6f38539cb3e59bf135f3f1
username: fafb
key_value_pairs:
  {"name": "C2H2_Ta_int1", "host": "C2H2", "dopant": "Ta", "site": "int1", "depth": -2.1439045524713083, "conv1": 0.7770239999999999, "conv2": -0.143466, "en1": -393.15834603, "en2": -393.06102014, "defecttype": "adsorbate", "extension_factor": 3.1174717732342656, "supercell": 441, "dopant_chemical_potential": -11.81970551, "eform": 27.879869070000037, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 7, "converged": false}


unique_id: 32f14e06ff2487881d73456a6333bc79
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Be_ads2", "host": "Ti2CO2", "dopant": "Be", "site": "ads2", "depth": 1.1865290428429836, "conv1": -0.00391361, "conv2": -0.000447388, "en1": -724.05246701, "en2": -724.11346739, "defecttype": "adsorbate", "extension_factor": 0.943468105291134, "supercell": 441, "dopant_chemical_potential": -3.758531975, "eform": -174.40962688499994, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: e60c9bb1b5660624e782c33f111e574c
username: fafb
key_value_pairs:
  {"name": "C2H2_Be_ads0", "host": "C2H2", "dopant": "Be", "site": "ads0", "depth": 2.384166317473126, "conv1": -0.00510112, "conv2": -0.00416994, "en1": -409.08545139, "en2": -409.17778143, "defecttype": "adsorbate", "extension_factor": 1.1579211222441157, "supercell": 441, "dopant_chemical_potential": -3.758531975, "eform": 3.701934245000035, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 1206c1badd8073975661ede4e8c458c7
username: fafb
key_value_pairs:
  {"name": "C2H2_Gd_int0", "host": "C2H2", "dopant": "Gd", "site": "int0", "depth": -4.94221685101285e-05, "conv1": -1.40324, "conv2": -1.35355, "en1": -358.80989713, "en2": -383.54072109, "defecttype": "interstitial", "extension_factor": 1.4171535083271196, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": -3, "converged": false}


unique_id: 42beae4f695dbfd077a6fa3fed99f351
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Be_int0", "host": "Nb4C3", "dopant": "Be", "site": "int0", "depth": -0.0002648988365667595, "conv1": -0.00294496, "conv2": -0.000436774, "en1": -1123.81266154, "en2": -1123.8134583, "defecttype": "interstitial", "extension_factor": 1.0251563341210197, "supercell": 441, "dopant_chemical_potential": -3.758531975, "eform": 5.1430410549998165, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 4b4447a95215315735e99f28689c0aee
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Gd_int0", "host": "Mo2CO2", "dopant": "Gd", "site": "int0", "depth": 0.008568288586824768, "conv1": 0.00639007, "conv2": 0.0198402, "en1": -720.84756855, "en2": -721.18201175, "defecttype": "interstitial", "extension_factor": 3.6643347618960256, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": -10, "converged": true}


unique_id: 7818efa3ceeb8456ae2a2a2c01cb9c6c
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Gd_ads0", "host": "Nb4C3", "dopant": "Gd", "site": "ads0", "depth": 1.6773192827738563, "conv1": -0.00455937, "conv2": -0.021519, "en1": -1125.99797997, "en2": -1125.78948724, "defecttype": "adsorbate", "extension_factor": 1.109504372867222, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: b26767f4cf9838bafd3e9dc8581c4212
username: fafb
key_value_pairs:
  {"name": "BiITe_Zn_ads0", "host": "BiITe", "dopant": "Zn", "site": "ads0", "depth": 2.336905653096159, "conv1": -0.151038, "conv2": -0.70153, "en1": -88.30465365, "en2": -88.49819548, "defecttype": "adsorbate", "extension_factor": 1.0014293748142848, "supercell": 331, "dopant_chemical_potential": -1.09682738, "eform": 0.164324259999993, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 7c9353ca7f0218cb32faa6d82bec2172
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Be_ads0", "host": "Mo2CO2", "dopant": "Be", "site": "ads0", "depth": 1.61879931269412, "conv1": -0.0129964, "conv2": -0.0153556, "en1": -731.98879149, "en2": -731.94718444, "defecttype": "adsorbate", "extension_factor": 0.9945173439056488, "supercell": 441, "dopant_chemical_potential": -3.758531975, "eform": 1.1337778749999816, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 2311377ec7af9528596830d5aabe4dce
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Hg_int2", "host": "Bi2I6", "dopant": "Hg", "site": "int2", "depth": -0.2194464306039638, "conv1": -0.324502, "conv2": -0.237563, "en1": -86.45964314, "en2": -86.29260387, "defecttype": "interstitial", "extension_factor": 1.0724010887696245, "supercell": 221, "dopant_chemical_potential": -0.183595435, "eform": -2.7008757749999868, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: a591f0b96a450df26400f1cbb60c7b49
username: fafb
key_value_pairs:
  {"name": "BiITe_Pb_ads4", "host": "BiITe", "dopant": "Pb", "site": "ads4", "depth": -1.9490221288785134, "conv1": 0.7570859999999999, "conv2": 0.94049, "en1": -94.10382062, "en2": -93.86243452, "defecttype": "adsorbate", "extension_factor": 1.0247042644632272, "supercell": 331, "dopant_chemical_potential": -3.554778985, "eform": -2.7419631749999938, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: a4923e0dded2d1a26c22e4d31a32010d
username: fafb
key_value_pairs:
  {"name": "As2_Ni_int1", "host": "As2", "dopant": "Ni", "site": "int1", "depth": -0.004051456159712116, "conv1": 0.00341522, "conv2": -0.000810525, "en1": -84.01065337, "en2": -84.11524255, "defecttype": "interstitial", "extension_factor": 1.0960514154171146, "supercell": 331, "dopant_chemical_potential": -5.469610195, "eform": 0.9761710249999976, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: b9fb87ffcdb6f02324ef6972c79950b5
username: fafb
key_value_pairs:
  {"name": "As2_Hf_ads2", "host": "As2", "dopant": "Hf", "site": "ads2", "depth": 3.3635257863738373, "conv1": -0.0483629, "conv2": 0.0329056999999999, "en1": -86.30491311, "en2": -86.97028464, "defecttype": "adsorbate", "extension_factor": 0.9127781753527106, "supercell": 331, "dopant_chemical_potential": -9.92359994, "eform": 2.575118680000001, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 37d8af3625186cfa012dd0663c1dfaf0
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Mn_int1", "host": "Nb2CO2", "dopant": "Mn", "site": "int1", "depth": 0.178618464510041, "conv1": -0.0274664, "conv2": 0.0031669, "en1": -772.42098907, "en2": -772.48808001, "defecttype": "interstitial", "extension_factor": 1.0644266623692544, "supercell": 441, "dopant_chemical_potential": -8.9133661725, "eform": 4.155286832500005, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 5e988dc948c2b33f9d954e80fe5dd366
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ho_ads1", "host": "Nb2CO2", "dopant": "Ho", "site": "ads1", "depth": 2.655262121135547, "conv1": -0.00720295, "conv2": 0.151463, "en1": -768.96495516, "en2": -768.80237543, "defecttype": "adsorbate", "extension_factor": 1.298123481155984, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 4d4f7c1220f93615c535eda7ff2ce139
username: fafb
key_value_pairs:
  {"name": "BiITe_I_ads1", "host": "BiITe", "dopant": "I", "site": "ads1", "depth": -0.0012163304149339, "conv1": -0.8455940000000001, "conv2": 0.549377, "en1": -89.96963568, "en2": -89.49258903, "defecttype": "adsorbate", "extension_factor": 1.030571377562826, "supercell": 331, "dopant_chemical_potential": -1.522929255, "eform": -0.403967415000005, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 987a456e18a028275ba3e8547f8ff21b
username: fafb
key_value_pairs:
  {"name": "BiITe_Pm_ads3", "host": "BiITe", "dopant": "Pm", "site": "ads3", "depth": -2.3617226783174967, "conv1": -0.563322, "conv2": 0.338227, "en1": -93.25028324, "en2": -93.06627705, "defecttype": "adsorbate", "extension_factor": 0.9722506909755596, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: c67b9758d7f78922ab3114983f9cc7c5
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Hf_ads1", "host": "Ti2CO2", "dopant": "Hf", "site": "ads1", "depth": 2.4322412461188767, "conv1": -0.00911766, "conv2": 0.0324234, "en1": -723.29526242, "en2": -723.50795575, "defecttype": "adsorbate", "extension_factor": 1.1627607366503592, "supercell": 441, "dopant_chemical_potential": -9.92359994, "eform": -167.63904727999991, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 4a29a1c3dadd4ce03b4f209c212711cd
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Mg_int1", "host": "Ti2CO2", "dopant": "Mg", "site": "int1", "depth": 0.3801335627907969, "conv1": 0.0831474, "conv2": -0.0110786, "en1": -711.84890572, "en2": -712.78366682, "defecttype": "interstitial", "extension_factor": 1.1195982901565402, "supercell": 441, "dopant_chemical_potential": -1.502700195, "eform": -165.335658095, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 121235084330c9ca9ccd42cd64607090
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ge_int0", "host": "Ti2CO2", "dopant": "Ge", "site": "int0", "depth": -0.022463756901635077, "conv1": -0.00417228, "conv2": -0.00254401, "en1": -715.91238444, "en2": -715.94462454, "defecttype": "interstitial", "extension_factor": 1.3870793444187852, "supercell": 441, "dopant_chemical_potential": -4.507869405, "eform": -165.4914466049999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 3d5b2df1ff489906838593652574b2e2
username: fafb
key_value_pairs:
  {"name": "C2H2_Ge_int2", "host": "C2H2", "dopant": "Ge", "site": "int2", "depth": 2.4799371819991256, "conv1": 0.439903, "conv2": -0.2358719999999999, "en1": -369.7185541, "en2": -380.19778623, "defecttype": "adsorbate", "extension_factor": 2.1908133093365256, "supercell": 441, "dopant_chemical_potential": -4.507869405, "eform": 33.431266875, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 4b5fe5e5607a25b382bad752e279fb2e
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ge_ads2", "host": "Nb4C3", "dopant": "Ge", "site": "ads2", "depth": 1.5282859263854451, "conv1": -2.5501, "conv2": 1.04833, "en1": -1143.79022582, "en2": -1141.27733202, "defecttype": "adsorbate", "extension_factor": 0.997785136954075, "supercell": 441, "dopant_chemical_potential": -4.507869405, "eform": -11.571495234999992, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 583c3faae3b02d24f175fbdd30f4c045
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ni_ads0", "host": "Nb4C3", "dopant": "Ni", "site": "ads0", "depth": 1.5797524245767152, "conv1": -0.00198644, "conv2": 0.0671442, "en1": -1128.90534693, "en2": -1128.95124081, "defecttype": "adsorbate", "extension_factor": 0.9379267081194632, "supercell": 441, "dopant_chemical_potential": -5.469610195, "eform": 1.716336764999964, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 9c5c3d27feac1153f26223c121d2deeb
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Y_int2", "host": "Bi2I6", "dopant": "Y", "site": "int2", "depth": -0.1492457030398549, "conv1": -0.6509189999999999, "conv2": -0.0323966, "en1": -97.8175145, "en2": -97.35191986, "defecttype": "interstitial", "extension_factor": 1.0815431325231142, "supercell": 221, "dopant_chemical_potential": -6.42870606, "eform": -7.515081139999988, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 931ca1084d8ae7dacc59d3f7394b4507
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ni_int0", "host": "Mo2CO2", "dopant": "Ni", "site": "int0", "depth": -0.026550116015781302, "conv1": 0.0182057, "conv2": 0.0142747999999999, "en1": -726.04497428, "en2": -726.0199062, "defecttype": "interstitial", "extension_factor": 1.7272228431388703, "supercell": 441, "dopant_chemical_potential": -5.469610195, "eform": 8.772134334999945, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 8, "converged": true}


unique_id: 51b40f749d06506458ec7bff8daa0ca1
username: fafb
key_value_pairs:
  {"name": "C2H2_Ni_int0", "host": "C2H2", "dopant": "Ni", "site": "int0", "depth": 0.10056768627647183, "conv1": -0.0855363, "conv2": -0.0104359999999999, "en1": -402.71371827, "en2": -402.73799329, "defecttype": "interstitial", "extension_factor": 1.0412040103358955, "supercell": 441, "dopant_chemical_potential": -5.469610195, "eform": 11.852800604999995, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: c297c041e4b929a2f8b0a8f472a57020
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Li_int0", "host": "Bi2I6", "dopant": "Li", "site": "int0", "depth": -0.0014858264495183743, "conv1": -0.0418934, "conv2": -0.0566881, "en1": -86.90123992, "en2": -86.68976605, "defecttype": "interstitial", "extension_factor": 1.1499862159766476, "supercell": 221, "dopant_chemical_potential": -1.90645214, "eform": -1.3751812499999958, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": true}


unique_id: f8f983f43f12a066a3d3328f8971779c
username: fafb
key_value_pairs:
  {"name": "BiITe_Tb_ads3", "host": "BiITe", "dopant": "Tb", "site": "ads3", "depth": -2.3236452434893007, "conv1": -0.470717, "conv2": -2.42322, "en1": -92.6434167, "en2": -93.92468985, "defecttype": "adsorbate", "extension_factor": 0.9584849908120796, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 2189f2e0570e656401c87e5db333b19a
username: fafb
key_value_pairs:
  {"name": "BiITe_H_ads3", "host": "BiITe", "dopant": "H", "site": "ads3", "depth": -1.8284503065901823, "conv1": 0.352875, "conv2": -0.59307, "en1": -90.4586851, "en2": -90.49510478, "defecttype": "adsorbate", "extension_factor": 1.0208040209286366, "supercell": 331, "dopant_chemical_potential": -3.3953663975, "eform": 0.4659539774999946, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 28173754ef27cc532d409a766e051ca0
username: fafb
key_value_pairs:
  {"name": "As2_Be_ads1", "host": "As2", "dopant": "Be", "site": "ads1", "depth": 1.527312876389022, "conv1": -0.0443053, "conv2": 0.000105814, "en1": -82.7380079, "en2": -83.08799237, "defecttype": "adsorbate", "extension_factor": 0.9439263348576892, "supercell": 331, "dopant_chemical_potential": -3.758531975, "eform": 0.2923429850000079, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: c3718450c7b79da9a55871c40c2dff24
username: fafb
key_value_pairs:
  {"name": "As2_Gd_int1", "host": "As2", "dopant": "Gd", "site": "int1", "depth": 0.01519954673016958, "conv1": -0.00144529, "conv2": 0.00174472, "en1": -81.5479398, "en2": -81.6013407, "defecttype": "interstitial", "extension_factor": 1.1551791530071955, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 4ec8dcf220b403371d472f94be4deeb0
username: fafb
key_value_pairs:
  {"name": "C3Nb4_As_ads2", "host": "Nb4C3", "dopant": "As", "site": "ads2", "depth": 1.517129785999162, "conv1": -0.00457353, "conv2": -7.706270000000001e-05, "en1": -1131.71005949, "en2": -1131.70895907, "defecttype": "adsorbate", "extension_factor": 0.9836373646054376, "supercell": 441, "dopant_chemical_potential": -4.681127165, "eform": -1.8298645250000825, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 28f3f44d0c0d4349c335715efd772914
username: fafb
key_value_pairs:
  {"name": "C2H2_As_int2", "host": "C2H2", "dopant": "As", "site": "int2", "depth": 2.8652365020115322, "conv1": 0.2160429999999999, "conv2": -0.0328974, "en1": -400.26751267, "en2": -402.20625165, "defecttype": "adsorbate", "extension_factor": 2.3335230526770423, "supercell": 441, "dopant_chemical_potential": -4.681127165, "eform": 11.596059215000004, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: a8dfdce12d8358b1c2f33ca3071ea795
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_As_int0", "host": "Ti2CO2", "dopant": "As", "site": "int0", "depth": -0.020042820974970916, "conv1": -0.00394417, "conv2": -0.00298308, "en1": -715.00875047, "en2": -715.0758258, "defecttype": "interstitial", "extension_factor": 1.3916417652946622, "supercell": 441, "dopant_chemical_potential": -4.681127165, "eform": -164.44939010499994, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: f0533de43eef439645ec3bbf5cff1fc2
username: fafb
key_value_pairs:
  {"name": "As2_Ba_ads2", "host": "As2", "dopant": "Ba", "site": "ads2", "depth": 4.076214410515358, "conv1": -0.00420014, "conv2": 0.00199305, "en1": -82.27253617, "en2": -82.33056105, "defecttype": "adsorbate", "extension_factor": 0.9278103521662744, "supercell": 331, "dopant_chemical_potential": -1.90654936, "eform": -0.802208309999997, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 15880a97bc01ce61e8daca566da838f9
username: fafb
key_value_pairs:
  {"name": "BiITe_Mo_ads5", "host": "BiITe", "dopant": "Mo", "site": "ads5", "depth": -1.4367777189468196, "conv1": 0.848891, "conv2": -0.357019, "en1": -96.68182013, "en2": -98.99366831, "defecttype": "adsorbate", "extension_factor": 0.9676020757460284, "supercell": 331, "dopant_chemical_potential": -10.90733766, "eform": -0.5206382900000044, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 64c58462484c751fe04e46c602f2f0f6
username: fafb
key_value_pairs:
  {"name": "As2_Cr_ads2", "host": "As2", "dopant": "Cr", "site": "ads2", "depth": 3.3111012749789253, "conv1": -0.00304993, "conv2": 8.536600000000001e-05, "en1": -86.55829118, "en2": -86.56179776, "defecttype": "adsorbate", "extension_factor": 1.0042216204981451, "supercell": 331, "dopant_chemical_potential": -9.512811205, "eform": 2.5728168249999985, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 74cca86b31b81d7eb48b49a1d2140b45
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Se_ads0", "host": "Bi2I6", "dopant": "Se", "site": "ads0", "depth": 2.383409048224, "conv1": -1.06474, "conv2": -0.5692, "en1": -87.40071699, "en2": -86.52412603, "defecttype": "adsorbate", "extension_factor": 1.0204323900044978, "supercell": 221, "dopant_chemical_potential": -3.5038482133333333, "eform": 0.3878548433333351, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 2, "converged": false}


unique_id: e1158766463cce72426466cb93b60607
username: fafb
key_value_pairs:
  {"name": "BiITe_B_ads5", "host": "BiITe", "dopant": "B", "site": "ads5", "depth": -0.9158134431455701, "conv1": 0.949474, "conv2": 0.4152979999999999, "en1": -92.95425745, "en2": -94.62540464, "defecttype": "interstitial", "extension_factor": 1.0703455661006698, "supercell": 331, "dopant_chemical_potential": -6.7059564875, "eform": -0.3537557924999994, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 922ed7436712b27c591249a81ad3cf28
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ga_ads2", "host": "Bi2I6", "dopant": "Ga", "site": "ads2", "depth": 0.9366715823113706, "conv1": 0.347178, "conv2": 1.406, "en1": -89.22629796, "en2": -89.02052709, "defecttype": "interstitial", "extension_factor": 1.083364806798879, "supercell": 221, "dopant_chemical_potential": -2.92144759375, "eform": -2.6909468362499958, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: cf6c5ce63af112281ce9802ea2b8c386
username: fafb
key_value_pairs:
  {"name": "C2H2_Cs_ads1", "host": "C2H2", "dopant": "Cs", "site": "ads1", "depth": 3.1848846773017234, "conv1": -0.00403828, "conv2": -0.00124073, "en1": -409.4252097, "en2": -409.44287596, "defecttype": "adsorbate", "extension_factor": 1.111609097901076, "supercell": 441, "dopant_chemical_potential": -0.847900625, "eform": 0.5262083650000365, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 559cf3476da7d44c38b4b89c1cf261e7
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Cs_ads1", "host": "Mo2CO2", "dopant": "Cs", "site": "ads1", "depth": 2.1420848003895117, "conv1": -0.00252666, "conv2": -5.08122e-05, "en1": -733.08401681, "en2": -733.08991033, "defecttype": "adsorbate", "extension_factor": 0.986930859416776, "supercell": 441, "dopant_chemical_potential": -0.847900625, "eform": -2.9195793649999704, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: f2d1e3fe6af0b9d98c2c21dc5d4d5e4b
username: fafb
key_value_pairs:
  {"name": "As2_C_ads2", "host": "As2", "dopant": "C", "site": "ads2", "depth": 0.8434295351138299, "conv1": 3.16604e-05, "conv2": -0.00557891, "en1": -84.67464327, "en2": -84.74976067, "defecttype": "interstitial", "extension_factor": 1.1605194080848025, "supercell": 331, "dopant_chemical_potential": -9.2282470075, "eform": 4.100289717500003, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 6a2356b6f5a87acfe6f7ecb0461e0272
username: fafb
key_value_pairs:
  {"name": "BiITe_Cl_ads1", "host": "BiITe", "dopant": "Cl", "site": "ads1", "depth": 1.582758833381552, "conv1": -0.4756149999999999, "conv2": -0.296383, "en1": -90.12834069, "en2": -89.93721391, "defecttype": "adsorbate", "extension_factor": 1.0554773915992834, "supercell": 331, "dopant_chemical_potential": -1.84984151, "eform": -0.521680039999997, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 86c19d127d2d3c21cd6557e42dfda719
username: fafb
key_value_pairs:
  {"name": "C2H2_N_int2", "host": "C2H2", "dopant": "N", "site": "int2", "depth": 2.1395359275418255, "conv1": -0.0276675999999999, "conv2": -0.000782816, "en1": -412.15696459, "en2": -412.26430333, "defecttype": "adsorbate", "extension_factor": 1.6242363126141317, "supercell": 441, "dopant_chemical_potential": -8.34141351, "eform": 5.19829388, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: eba7b2f9933172153c75695ee7c7b144
username: fafb
key_value_pairs:
  {"name": "As2_Cs_ads0", "host": "As2", "dopant": "Cs", "site": "ads0", "depth": 6.1018329704034535, "conv1": 0.00264555, "conv2": -0.00597347, "en1": -80.92645557, "en2": -80.97736598, "defecttype": "adsorbate", "extension_factor": 0.9741047530882831, "supercell": 331, "dopant_chemical_potential": -0.847900625, "eform": -0.507661974999999, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: c3380f9f42f5618dbe35e46c36b114f2
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Co_int1", "host": "Ti2CO2", "dopant": "Co", "site": "int1", "depth": 0.15853774345954919, "conv1": -0.0145379, "conv2": -1.71717, "en1": -723.49206644, "en2": -724.34974718, "defecttype": "interstitial", "extension_factor": 1.117092468779885, "supercell": 441, "dopant_chemical_potential": -7.035318725, "eform": -171.36911992499995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 5e4cf73f91d8a71ef76e52989cc10faa
username: fafb
key_value_pairs:
  {"name": "BiITe_Os_ads4", "host": "BiITe", "dopant": "Os", "site": "ads4", "depth": -1.5902764918514127, "conv1": 0.953075, "conv2": 0.777216, "en1": -94.54558662, "en2": -94.20590507, "defecttype": "adsorbate", "extension_factor": 0.9667526355854216, "supercell": 331, "dopant_chemical_potential": -11.25578988, "eform": 4.61557717, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -6, "converged": false}


unique_id: eb4325c259bef2aed96309b0631e4dfd
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Cr_ads1", "host": "Ti2CO2", "dopant": "Cr", "site": "ads1", "depth": 1.4983077230926911, "conv1": -0.00408683, "conv2": -0.00138164, "en1": -726.94241792, "en2": -726.97864442, "defecttype": "adsorbate", "extension_factor": 0.9135436252870972, "supercell": 441, "dopant_chemical_potential": -9.512811205, "eform": -171.520524685, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": -4, "converged": true}


unique_id: 696d1b237b4f3a5356ff60623354f75a
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Te_ads1", "host": "Bi2I6", "dopant": "Te", "site": "ads1", "depth": 0.7905389319803138, "conv1": -0.286623, "conv2": -0.72358, "en1": -87.93468642, "en2": -88.4960959, "defecttype": "interstitial", "extension_factor": 1.0872644499851063, "supercell": 221, "dopant_chemical_potential": -3.14365439, "eform": -1.9443088499999928, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: b4e30780edae1664b25869653302c8aa
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ba_ads1", "host": "Ti2CO2", "dopant": "Ba", "site": "ads1", "depth": 1.8207570560650255, "conv1": -9.77587e-05, "conv2": -0.00122384, "en1": -724.09073908, "en2": -724.09809895, "defecttype": "adsorbate", "extension_factor": 0.8958330246625271, "supercell": 441, "dopant_chemical_potential": -1.90654936, "eform": -176.24624105999996, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 3657b1099380a4434a7623ae03669448
username: fafb
key_value_pairs:
  {"name": "C2H2_S_ads2", "host": "C2H2", "dopant": "S", "site": "ads2", "depth": 2.273201884082324, "conv1": -0.0148387, "conv2": -0.000902282, "en1": -410.2430383, "en2": -410.30623074, "defecttype": "adsorbate", "extension_factor": 1.6740504918029446, "supercell": 441, "dopant_chemical_potential": -3.50545684, "eform": 2.320409800000028, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 83b11365ec281b37337e6fd7d6de5d60
username: fafb
key_value_pairs:
  {"name": "BiITe_Li_int1", "host": "BiITe", "dopant": "Li", "site": "int1", "depth": -0.04905280900400625, "conv1": -0.978507, "conv2": 0.443141, "en1": -91.13900185, "en2": -91.08540201, "defecttype": "interstitial", "extension_factor": 1.1246724786825295, "supercell": 331, "dopant_chemical_potential": -1.90645214, "eform": -1.6132575099999955, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 2, "converged": false}


unique_id: 604ba4330f50f33f6029fb6114834ddc
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Tb_ads2", "host": "Bi2I6", "dopant": "Tb", "site": "ads2", "depth": 1.7005901859177652, "conv1": -0.205448, "conv2": 0.0987835, "en1": -93.26388852, "en2": -93.27742172, "defecttype": "adsorbate", "extension_factor": 0.934410034032354, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 2652b7cb4d4c5e5a4ac9d540b81b4417
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Zr_int3", "host": "Bi2I6", "dopant": "Zr", "site": "int3", "depth": 0.49635057094339835, "conv1": 1.4876, "conv2": -1.54633, "en1": -98.38040414, "en2": -99.85622893, "defecttype": "interstitial", "extension_factor": 1.0781814930338824, "supercell": 221, "dopant_chemical_potential": -8.521698665, "eform": -7.926397604999992, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 859a645ffc5e9df634f07584cc386a61
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Cu_ads0", "host": "Mo2CO2", "dopant": "Cu", "site": "ads0", "depth": 1.7936746153728242, "conv1": -0.0358482, "conv2": -0.00913897, "en1": -731.12460995, "en2": -731.11978014, "defecttype": "adsorbate", "extension_factor": 0.9976910839365842, "supercell": 441, "dopant_chemical_potential": -3.7298232125, "eform": 1.9324734124999936, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: df19144043c8257da7c6c1fa2e37c23a
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Cu_int0", "host": "Nb4C3", "dopant": "Cu", "site": "int0", "depth": -0.0005353729643488859, "conv1": -0.00293919, "conv2": -0.00105694, "en1": -1120.9098767, "en2": -1120.9137673, "defecttype": "interstitial", "extension_factor": 1.046004659019261, "supercell": 441, "dopant_chemical_potential": -3.7298232125, "eform": 8.014023292499889, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: f36c3fbf59c3f75ba06ca69be5d89027
username: fafb
key_value_pairs:
  {"name": "C2H2_Cu_ads0", "host": "C2H2", "dopant": "Cu", "site": "ads0", "depth": 2.310931062538797, "conv1": -0.00336012, "conv2": -0.000183681, "en1": -409.52566494, "en2": -409.54569656, "defecttype": "adsorbate", "extension_factor": 1.0145526777000295, "supercell": 441, "dopant_chemical_potential": -3.7298232125, "eform": 3.3053103525000065, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: e589f87ea7fcc97c57369c6fb09caa7a
username: fafb
key_value_pairs:
  {"name": "As2_Sb_int1", "host": "As2", "dopant": "Sb", "site": "int1", "depth": 0.0042008538753378535, "conv1": 0.00422372, "conv2": -0.00874672, "en1": -78.05833216, "en2": -78.04093534, "defecttype": "interstitial", "extension_factor": 1.1454175861318454, "supercell": 331, "dopant_chemical_potential": -4.14761935, "eform": 5.728487389999999, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 8311bed4fa96828a05842241b746d6bf
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Cu_ads2", "host": "Ti2CO2", "dopant": "Cu", "site": "ads2", "depth": 1.4546029669099978, "conv1": -0.00384223, "conv2": 2.91945e-05, "en1": -721.03427437, "en2": -721.05178483, "defecttype": "adsorbate", "extension_factor": 0.9363762493503588, "supercell": 441, "dopant_chemical_potential": -3.7298232125, "eform": -171.3766530874999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: c57eb9b52943306f8921dbeff3270aeb
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Pm_ads2", "host": "Bi2I6", "dopant": "Pm", "site": "ads2", "depth": 1.7526073319916502, "conv1": 1.05551, "conv2": -0.506416, "en1": -92.96459956, "en2": -94.44382606, "defecttype": "adsorbate", "extension_factor": 0.9408242768832548, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 70f0a98bd0bd1e343f10ff3c13ca972b
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Sc_int0", "host": "Ti2CO2", "dopant": "Sc", "site": "int0", "depth": -0.013740663585943311, "conv1": -0.0172807, "conv2": -0.00432227, "en1": -719.58012102, "en2": -719.88469902, "defecttype": "interstitial", "extension_factor": 1.1588489028928022, "supercell": 441, "dopant_chemical_potential": -6.249091255, "eform": -167.69029923499994, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 2399cb3b9ca3115375457e4b38e71419
username: fafb
key_value_pairs:
  {"name": "C2H2_Sc_int2", "host": "C2H2", "dopant": "Sc", "site": "int2", "depth": 2.3756405073498112, "conv1": -0.121865, "conv2": -0.00321477, "en1": -402.11924769, "en2": -402.576965, "defecttype": "adsorbate", "extension_factor": 1.8656971067379604, "supercell": 441, "dopant_chemical_potential": -6.249091255, "eform": 12.793309955000046, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: ffe105f1d9934785cdba5e5d36f22e30
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Sc_ads2", "host": "Nb4C3", "dopant": "Sc", "site": "ads2", "depth": 1.6107966108500331, "conv1": -0.00338213, "conv2": -5.10774e-05, "en1": -1130.88417287, "en2": -1130.88497024, "defecttype": "adsorbate", "extension_factor": 0.94835651027732, "supercell": 441, "dopant_chemical_potential": -6.249091255, "eform": 0.5620883949998792, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 9, "converged": true}


unique_id: 9fd87f268034c02102bf430b8cd8f766
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_C_ads1", "host": "Ti2CO2", "dopant": "C", "site": "ads1", "depth": 0.4049191654672216, "conv1": 0.0702013999999999, "conv2": 0.0470885999999999, "en1": -721.51319815, "en2": -723.30324535, "defecttype": "interstitial", "extension_factor": 0.9580852011206198, "supercell": 441, "dopant_chemical_potential": -9.2282470075, "eform": -168.12968981249998, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 81ce38331fb2dd469dcab63d1cc0b726
username: fafb
key_value_pairs:
  {"name": "C3Nb4_H_int0", "host": "Nb4C3", "dopant": "H", "site": "int0", "depth": 1.1390668550512752e-05, "conv1": -0.000850435, "conv2": -4.92645e-05, "en1": -1126.26656102, "en2": -1126.26438607, "defecttype": "interstitial", "extension_factor": 1.0116722661911233, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": 2.3289477074999088, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: e682021b900bea35dd7e30c232d22f84
username: fafb
key_value_pairs:
  {"name": "BiITe_Sn_ads5", "host": "BiITe", "dopant": "Sn", "site": "ads5", "depth": -1.7177845947881665, "conv1": -0.837822, "conv2": 0.545086, "en1": -93.56597372, "en2": -92.87891926, "defecttype": "adsorbate", "extension_factor": 1.0580457251549915, "supercell": 331, "dopant_chemical_potential": -3.846099155, "eform": -1.4671277450000035, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: d2dac328fd933c2ca4059fe0225b01df
username: fafb
key_value_pairs:
  {"name": "BiITe_Lu_ads3", "host": "BiITe", "dopant": "Lu", "site": "ads3", "depth": -2.4009864953798408, "conv1": -0.00183904, "conv2": 0.0007845139999999, "en1": -88.7759713, "en2": -88.76991788, "defecttype": "adsorbate", "extension_factor": 0.9711015134387492, "supercell": 331, "dopant_chemical_potential": -4.452474715, "eform": 3.2482491950000068, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": true}


unique_id: 8b8a6f71a1d63909d124a65c045af771
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Zn_ads1", "host": "Bi2I6", "dopant": "Zn", "site": "ads1", "depth": 0.8671349095304417, "conv1": -0.507916, "conv2": -0.0180620999999999, "en1": -87.54063615, "en2": -86.6886126, "defecttype": "interstitial", "extension_factor": 1.0606393605132367, "supercell": 221, "dopant_chemical_potential": -1.09682738, "eform": -2.1836525599999925, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 85871708f2205b2467d57a57ac62d80d
username: fafb
key_value_pairs:
  {"name": "As2_Cu_ads1", "host": "As2", "dopant": "Cu", "site": "ads1", "depth": 3.140331194979335, "conv1": -0.0025654, "conv2": -0.00470272, "en1": -81.59278102, "en2": -81.61945483, "defecttype": "adsorbate", "extension_factor": 0.9388663077682202, "supercell": 331, "dopant_chemical_potential": -3.7298232125, "eform": 1.7321717625000077, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 599289ba678f821b7fba0f374e22a5ee
username: fafb
key_value_pairs:
  {"name": "C2H2_Sb_int0", "host": "C2H2", "dopant": "Sb", "site": "int0", "depth": 0.0036862736716724996, "conv1": -0.923885, "conv2": -0.154781, "en1": -362.21552729, "en2": -366.8464382, "defecttype": "interstitial", "extension_factor": 1.5141360893080928, "supercell": 441, "dopant_chemical_potential": -4.14761935, "eform": 46.42236485, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: 1a0123ffde38eb790801d78de7d9163c
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Sb_ads0", "host": "Nb4C3", "dopant": "Sb", "site": "ads0", "depth": 1.6785962242410468, "conv1": -0.00279328, "conv2": -2.15029e-05, "en1": -1130.12685984, "en2": -1130.1252592, "defecttype": "adsorbate", "extension_factor": 0.9550014120425728, "supercell": 441, "dopant_chemical_potential": -4.14761935, "eform": -0.7796724700001638, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 67ffb6382e5f787a4cb0662cb8f485db
username: fafb
key_value_pairs:
  {"name": "CNb2O2_V_ads1", "host": "Nb2CO2", "dopant": "V", "site": "ads1", "depth": 1.5390145839662144, "conv1": -0.00207139, "conv2": 0.00132756, "en1": -774.56980422, "en2": -774.58085062, "defecttype": "adsorbate", "extension_factor": 0.9003456153754161, "supercell": 441, "dopant_chemical_potential": -8.99443121, "eform": 2.1435812600000035, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 75b4113f69e9a1538ba302992942c38d
username: fafb
key_value_pairs:
  {"name": "As2_Zr_ads2", "host": "As2", "dopant": "Zr", "site": "ads2", "depth": 3.071745799979815, "conv1": -0.000258505, "conv2": -0.1051349999999999, "en1": -85.62474367, "en2": -85.76317585, "defecttype": "adsorbate", "extension_factor": 0.8921565742950541, "supercell": 331, "dopant_chemical_potential": -8.521698665, "eform": 2.3803261950000074, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: b4917d52f1ea5ffe4f37c9eea34aca7e
username: fafb
key_value_pairs:
  {"name": "C2H2_Zn_int1", "host": "C2H2", "dopant": "Zn", "site": "int1", "depth": -1.7508327321575934, "conv1": -3.728, "conv2": -0.587797, "en1": -375.32554094, "en2": -384.6445379, "defecttype": "adsorbate", "extension_factor": 1.939410730396996, "supercell": 441, "dopant_chemical_potential": -1.09682738, "eform": 25.573473180000036, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 479c83cd1fa9340ef38bd855b3d6cd39
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Sb_ads0", "host": "Bi2I6", "dopant": "Sb", "site": "ads0", "depth": 2.4434712822603357, "conv1": 0.238958, "conv2": -0.591971, "en1": -86.48617104, "en2": -87.36835025, "defecttype": "adsorbate", "extension_factor": 1.0092652691990571, "supercell": 221, "dopant_chemical_potential": -4.14761935, "eform": 0.187401760000001, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: 1467e63a7772971ee7b02006bfd2c5a2
username: fafb
key_value_pairs:
  {"name": "C2H2_H_int0", "host": "C2H2", "dopant": "H", "site": "int0", "depth": 0.58510750068781, "conv1": -0.00212886, "conv2": -9.94398e-05, "en1": -406.5057823, "en2": -406.51557998, "defecttype": "interstitial", "extension_factor": 1.0106173730777048, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": 6.0009701175000325, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 155733ab46b9390568c0cb772847cfe1
username: fafb
key_value_pairs:
  {"name": "BiITe_Gd_ads1", "host": "BiITe", "dopant": "Gd", "site": "ads1", "depth": 1.9766948771442303, "conv1": -0.358459, "conv2": -0.235982, "en1": -95.18347926, "en2": -95.17525041, "defecttype": "adsorbate", "extension_factor": 0.9325829989130662, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": false}


unique_id: a2fdb7cf6957fd6941b3bf810d90c3a0
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Zn_ads1", "host": "Nb4C3", "dopant": "Zn", "site": "ads1", "depth": 1.600806229557693, "conv1": -0.00157099, "conv2": -3.40152e-05, "en1": -1126.07845659, "en2": -1126.09874308, "defecttype": "adsorbate", "extension_factor": 0.9939819997533428, "supercell": 441, "dopant_chemical_potential": -1.09682738, "eform": 0.1960516799998324, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 80e847e3cdf4eabd8f8b36cfdef5db7d
username: fafb
key_value_pairs:
  {"name": "BiITe_Be_int1", "host": "BiITe", "dopant": "Be", "site": "int1", "depth": -0.052345017535882075, "conv1": 0.859604, "conv2": 0.209346, "en1": -92.52694279, "en2": -91.8987663, "defecttype": "interstitial", "extension_factor": 1.058874410095156, "supercell": 331, "dopant_chemical_potential": -3.758531975, "eform": -0.5745419650000056, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: c982f95da9297be8fad5f8ee84d5abd5
username: fafb
key_value_pairs:
  {"name": "BiITe_K_ads0", "host": "BiITe", "dopant": "K", "site": "ads0", "depth": 2.7820758626630577, "conv1": -0.463516, "conv2": -0.343489, "en1": -90.69497648, "en2": -90.62982971, "defecttype": "adsorbate", "extension_factor": 0.9963319547690302, "supercell": 331, "dopant_chemical_potential": -1.04398594, "eform": -2.020151409999996, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 5a81989e7bc5944a4719324afc7a298f
username: fafb
key_value_pairs:
  {"name": "BiITe_Ta_ads0", "host": "BiITe", "dopant": "Ta", "site": "ads0", "depth": 2.2381225307124657, "conv1": -0.377527, "conv2": -0.8442959999999999, "en1": -96.05998064, "en2": -95.47260274, "defecttype": "adsorbate", "extension_factor": 0.9681037049510676, "supercell": 331, "dopant_chemical_potential": -11.81970551, "eform": 3.912795130000001, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: c2866c0e8c3e7d6f2a2e7819eb22f252
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Pd_int0", "host": "Nb2CO2", "dopant": "Pd", "site": "int0", "depth": -0.005929460565557054, "conv1": -0.0623014999999999, "conv2": 0.0650511999999999, "en1": -760.62577021, "en2": -761.68793927, "defecttype": "interstitial", "extension_factor": 1.5306726963211867, "supercell": 441, "dopant_chemical_potential": -5.223210975, "eform": 11.265272374999968, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 852d4ebec0f54a20f45a968eea5f38c3
username: fafb
key_value_pairs:
  {"name": "BiITe_Yb_ads2", "host": "BiITe", "dopant": "Yb", "site": "ads2", "depth": 1.8852879697175289, "conv1": 0.107454, "conv2": -0.36633, "en1": -92.11677544, "en2": -92.43247733, "defecttype": "adsorbate", "extension_factor": 0.961516046933872, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 7bf775a72b092af382591d46207b1e64
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ag_int4", "host": "Bi2I6", "dopant": "Ag", "site": "int4", "depth": -0.0036762092319337076, "conv1": 0.1093359999999999, "conv2": 0.014987, "en1": -87.49817513, "en2": -87.31330212, "defecttype": "interstitial", "extension_factor": 1.0168974074298878, "supercell": 221, "dopant_chemical_potential": -2.7174974175, "eform": -1.1876720424999958, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: d80eb7ff863b384f086059c7084e9317
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Re_ads1", "host": "Nb2CO2", "dopant": "Re", "site": "ads1", "depth": 1.7373198981336535, "conv1": -0.00429322, "conv2": -0.000557873, "en1": -773.24526249, "en2": -773.27184343, "defecttype": "adsorbate", "extension_factor": 0.983557475797238, "supercell": 441, "dopant_chemical_potential": -12.42760037, "eform": 6.885757609999992, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 4b065e0a1d2c8bf9c09fc43731362a6a
username: fafb
key_value_pairs:
  {"name": "BiITe_Ni_ads1", "host": "BiITe", "dopant": "Ni", "site": "ads1", "depth": 1.5149034336170235, "conv1": -0.394683, "conv2": 0.172178, "en1": -93.08304369, "en2": -92.56905143, "defecttype": "adsorbate", "extension_factor": 0.9404281115541292, "supercell": 331, "dopant_chemical_potential": -5.469610195, "eform": 0.4662511249999977, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: dab2d7312517a160801efecc13349b3c
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Sc_ads2", "host": "Bi2I6", "dopant": "Sc", "site": "ads2", "depth": 1.5562254049726332, "conv1": -1.12559, "conv2": 3.34115, "en1": -97.52829997, "en2": -95.64445626, "defecttype": "adsorbate", "extension_factor": 0.9470108391399406, "supercell": 221, "dopant_chemical_potential": -6.249091255, "eform": -5.987232344999992, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 30903580561d326745036cdacf90b21a
username: fafb
key_value_pairs:
  {"name": "C2H2_I_int2", "host": "C2H2", "dopant": "I", "site": "int2", "depth": 2.9019879231239236, "conv1": -0.327881, "conv2": 0.300319, "en1": -397.00689224, "en2": -397.31237519, "defecttype": "adsorbate", "extension_factor": 3.653669776926352, "supercell": 441, "dopant_chemical_potential": -1.522929255, "eform": 13.331737765000003, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 13b7276fb71e96890dd5aad1e855e069
username: fafb
key_value_pairs:
  {"name": "BiITe_Ge_ads3", "host": "BiITe", "dopant": "Ge", "site": "ads3", "depth": -2.329392153476492, "conv1": -0.29009, "conv2": 0.0766954, "en1": -89.02024844, "en2": -88.96210506, "defecttype": "adsorbate", "extension_factor": 1.0140989293533065, "supercell": 331, "dopant_chemical_potential": -4.507869405, "eform": 3.111456705000001, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 9d819ea6f942cd26c1a58c213ae2160a
username: fafb
key_value_pairs:
  {"name": "BiITe_Mg_ads2", "host": "BiITe", "dopant": "Mg", "site": "ads2", "depth": 1.5135023986779557, "conv1": 1.18304, "conv2": -0.00657886, "en1": -90.52478457, "en2": -91.39697232, "defecttype": "adsorbate", "extension_factor": 0.9889868672347376, "supercell": 331, "dopant_chemical_potential": -1.502700195, "eform": -2.328579765000004, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 846c0dd48820eb94ac68871953f26b23
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Pm_ads2", "host": "Nb4C3", "dopant": "Pm", "site": "ads2", "depth": 1.6560075662017881, "conv1": -0.00150978, "conv2": -5.77348e-05, "en1": -1129.80396819, "en2": -1129.80368073, "defecttype": "adsorbate", "extension_factor": 0.936837229141436, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 81791cae8f7acdd8820b9a640398450b
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Er_int0", "host": "Nb2CO2", "dopant": "Er", "site": "int0", "depth": 0.02586748510156973, "conv1": -0.107296, "conv2": 0.117306, "en1": -752.13500202, "en2": -751.2837803, "defecttype": "interstitial", "extension_factor": 2.273809587455008, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 10, "converged": false}


unique_id: f2e293dceca30f299d8b88c05ba3b80b
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Pm_int0", "host": "Ti2CO2", "dopant": "Pm", "site": "int0", "depth": -0.25075510859204214, "conv1": -0.18858, "conv2": -0.112043, "en1": -706.46225553, "en2": -706.48053226, "defecttype": "interstitial", "extension_factor": 2.342025133579245, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": -1, "converged": false}


unique_id: 4ad93ae6d51cf978ee1d1968ad2e8c43
username: fafb
key_value_pairs:
  {"name": "C2H2_Pm_int2", "host": "C2H2", "dopant": "Pm", "site": "int2", "depth": 2.8834100320647256, "conv1": -0.1713579999999999, "conv2": 0.00829157, "en1": -390.44265731, "en2": -396.65559818, "defecttype": "adsorbate", "extension_factor": 3.894230539282277, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: 7d213a81f9defcdc135692ec5b50f914
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_B_ads0", "host": "Ti2CO2", "dopant": "B", "site": "ads0", "depth": 1.5471764766466893, "conv1": -0.00153316, "conv2": -7.66082e-05, "en1": -723.6939428999999, "en2": -723.70910782, "defecttype": "adsorbate", "extension_factor": 1.018263448110542, "supercell": 441, "dopant_chemical_potential": -6.7059564875, "eform": -171.05784280249995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: aba7a14f3cff7d46836a38b47c083034
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Cu_int0", "host": "Bi2I6", "dopant": "Cu", "site": "int0", "depth": 0.0024262419852291877, "conv1": 0.365243, "conv2": 0.231377, "en1": -88.64235373, "en2": -88.58240954, "defecttype": "interstitial", "extension_factor": 1.1406080663975071, "supercell": 221, "dopant_chemical_potential": -3.7298232125, "eform": -1.4444536674999937, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: 1941f72c4b4b7e118c2df7652248a91b
username: fafb
key_value_pairs:
  {"name": "C2H2_Tb_int2", "host": "C2H2", "dopant": "Tb", "site": "int2", "depth": 2.9180498213441655, "conv1": -0.385492, "conv2": -0.132649, "en1": -384.75545669, "en2": -385.41583742, "defecttype": "adsorbate", "extension_factor": 3.0689503712215034, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: fee045d3c54a41728dcbeca2238f0fb3
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Tb_int0", "host": "Ti2CO2", "dopant": "Tb", "site": "int0", "depth": -0.17489798593196756, "conv1": -0.048101, "conv2": -0.00136831, "en1": -718.58318391, "en2": -718.67669445, "defecttype": "interstitial", "extension_factor": 1.4391024958069134, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 570c200c2d8a235a9d4996c6b5330c9f
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Zr_ads1", "host": "Ti2CO2", "dopant": "Zr", "site": "ads1", "depth": 2.779062097878712, "conv1": -0.00420256, "conv2": 0.105973, "en1": -722.5117489, "en2": -722.40131818, "defecttype": "adsorbate", "extension_factor": 1.1719750676233964, "supercell": 441, "dopant_chemical_potential": -8.521698665, "eform": -167.93431098499994, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 8d234d9ecb10f538b600db46f46d36a4
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Tb_ads2", "host": "Nb4C3", "dopant": "Tb", "site": "ads2", "depth": 1.6422651055638982, "conv1": -0.00125767, "conv2": -9.74533e-05, "en1": -1129.40155064, "en2": -1129.40650418, "defecttype": "adsorbate", "extension_factor": 0.9460964953362532, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 9, "converged": true}


unique_id: de56202dd36597466a82ca306394c647
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Te_ads1", "host": "Nb4C3", "dopant": "Te", "site": "ads1", "depth": 1.5967201034962677, "conv1": -0.00317674, "conv2": 0.000512641, "en1": -1131.02209589, "en2": -1131.02762943, "defecttype": "adsorbate", "extension_factor": 0.9732993076018112, "supercell": 441, "dopant_chemical_potential": -3.14365439, "eform": -2.6860076600000244, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 308ad0c9c39107a6ddbd04398fe55e64
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Te_int1", "host": "Mo2CO2", "dopant": "Te", "site": "int1", "depth": 1.0426290855078326, "conv1": -0.326606, "conv2": -0.00409884, "en1": -732.02096637, "en2": -733.65262155, "defecttype": "interstitial", "extension_factor": 1.4156428653316944, "supercell": 441, "dopant_chemical_potential": -3.14365439, "eform": -1.1865368200000663, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 9e034be1509764b5ac98c188d3e43842
username: fafb
key_value_pairs:
  {"name": "C2H2_Te_int1", "host": "C2H2", "dopant": "Te", "site": "int1", "depth": -2.9632959701203117, "conv1": 5.07123, "conv2": 0.0248184, "en1": -391.85181405, "en2": -397.4824208, "defecttype": "adsorbate", "extension_factor": 3.717078016697644, "supercell": 441, "dopant_chemical_potential": -3.14365439, "eform": 14.782417290000016, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 30d61af7b0e8f50a69d8e73c889e1c1e
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Cr_int3", "host": "Bi2I6", "dopant": "Cr", "site": "int3", "depth": 0.49150952308862206, "conv1": -0.351228, "conv2": 1.51332, "en1": -95.041705, "en2": -94.60040692, "defecttype": "interstitial", "extension_factor": 1.049021415995919, "supercell": 221, "dopant_chemical_potential": -9.512811205, "eform": -1.6794630549999905, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 2, "converged": false}


unique_id: 1b239e82673a4d1352f3b8c9bde6798d
username: fafb
key_value_pairs:
  {"name": "BiITe_Ru_ads2", "host": "BiITe", "dopant": "Ru", "site": "ads2", "depth": 1.4018833044893988, "conv1": 1.30482, "conv2": -0.149454, "en1": -95.60490099, "en2": -95.65308645, "defecttype": "adsorbate", "extension_factor": 0.9576193217142752, "supercell": 331, "dopant_chemical_potential": -9.241992205, "eform": 1.154598114999997, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 3, "converged": false}


unique_id: 3750d3a02461d554afc8e59b1e4ae40e
username: fafb
key_value_pairs:
  {"name": "As2_Se_int1", "host": "As2", "dopant": "Se", "site": "int1", "depth": -0.001096557557515152, "conv1": 0.00203185, "conv2": -3.5359e-05, "en1": -79.03285532, "en2": -79.05628826, "defecttype": "interstitial", "extension_factor": 1.08734129291629, "supercell": 331, "dopant_chemical_potential": -3.5038482133333333, "eform": 4.069363333333333, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: c0c49f0bf5ea46a6345586f965d56e39
username: fafb
key_value_pairs:
  {"name": "C3Nb4_N_int2", "host": "Nb4C3", "dopant": "N", "site": "int2", "depth": 0.2676043633010911, "conv1": -0.0149819, "conv2": -0.000146138, "en1": -1128.10699976, "en2": -1128.17424775, "defecttype": "interstitial", "extension_factor": 1.0152035130562815, "supercell": 441, "dopant_chemical_potential": -8.34141351, "eform": 5.36513313999996, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 54533266087712d1014ff4cd21030b43
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Bi_ads0", "host": "Nb2CO2", "dopant": "Bi", "site": "ads0", "depth": 1.9326353529783564, "conv1": 1.175, "conv2": 0.1015679999999999, "en1": -775.98445799, "en2": -779.34783009, "defecttype": "adsorbate", "extension_factor": 1.0316175322055698, "supercell": 441, "dopant_chemical_potential": -3.8828783716666666, "eform": -7.734951048333354, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 2f49f3ff91ccf3ee49bf9bdb05b01ee2
username: fafb
key_value_pairs:
  {"name": "C3Nb4_S_ads2", "host": "Nb4C3", "dopant": "S", "site": "ads2", "depth": 1.4759583661346196, "conv1": -0.00228876, "conv2": -6.74435e-05, "en1": -1132.5962065, "en2": -1132.59548542, "defecttype": "adsorbate", "extension_factor": 0.9863440797171688, "supercell": 441, "dopant_chemical_potential": -3.50545684, "eform": -3.892061200000023, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: c7ba5694af44e4647809ce26331a4341
username: fafb
key_value_pairs:
  {"name": "BiITe_C_ads4", "host": "BiITe", "dopant": "C", "site": "ads4", "depth": -0.7575568362451037, "conv1": 0.0619550999999999, "conv2": -0.8182229999999999, "en1": -92.25505244, "en2": -93.94448956, "defecttype": "interstitial", "extension_factor": 1.080413284949679, "supercell": 331, "dopant_chemical_potential": -9.2282470075, "eform": 2.8494498075000063, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 7939a115289814bfac35bf2cd1ffbc13
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Rb_ads2", "host": "Nb2CO2", "dopant": "Rb", "site": "ads2", "depth": 1.9721670857442257, "conv1": -0.00317279, "conv2": -0.000244977, "en1": -770.97712266, "en2": -770.94338427, "defecttype": "adsorbate", "extension_factor": 0.9957330258922166, "supercell": 441, "dopant_chemical_potential": -0.933634225, "eform": -2.279749375000043, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 3edec96b2341a69a9474b37c5deddaf5
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Sm_int0", "host": "Nb2CO2", "dopant": "Sm", "site": "int0", "depth": 0.0260985766123179, "conv1": 0.0392053, "conv2": 0.0186791, "en1": -750.04479476, "en2": -750.09905004, "defecttype": "interstitial", "extension_factor": 2.6994654935302376, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 10, "converged": true}


unique_id: 45ea129152dce0f3c5c75782b78c0b6f
username: fafb
key_value_pairs:
  {"name": "BiITe_In_ads3", "host": "BiITe", "dopant": "In", "site": "ads3", "depth": -2.5202511284861298, "conv1": 0.387751, "conv2": -1.24491, "en1": -91.1565627, "en2": -92.30554076, "defecttype": "adsorbate", "extension_factor": 1.0318277189992349, "supercell": 331, "dopant_chemical_potential": -2.5362335, "eform": -2.2036149, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 62d20879692636251e9dfd1e9015044c
username: fafb
key_value_pairs:
  {"name": "C2H2_Ga_int2", "host": "C2H2", "dopant": "Ga", "site": "int2", "depth": 2.1207890115345234, "conv1": -1.01873, "conv2": -0.0859921, "en1": -378.47537711, "en2": -383.39940184, "defecttype": "adsorbate", "extension_factor": 1.9604159676007016, "supercell": 441, "dopant_chemical_potential": -2.92144759375, "eform": 28.64322945375002, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: a1189608d336813ddac3563f26ee1a7a
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ga_int0", "host": "Ti2CO2", "dopant": "Ga", "site": "int0", "depth": 0.024018825499593065, "conv1": -0.00465176, "conv2": -0.00075484, "en1": -715.05936641, "en2": -715.09393716, "defecttype": "interstitial", "extension_factor": 1.389086093080251, "supercell": 441, "dopant_chemical_potential": -2.92144759375, "eform": -166.22718103624996, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 60a63763c9de84ffaeaa4636973a193e
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ga_ads2", "host": "Nb4C3", "dopant": "Ga", "site": "ads2", "depth": 1.5376772833560286, "conv1": -0.00196111, "conv2": -8.74719e-05, "en1": -1128.28061009, "en2": -1128.27862308, "defecttype": "adsorbate", "extension_factor": 0.9817219503383636, "supercell": 441, "dopant_chemical_potential": -2.92144759375, "eform": -0.1592081062500794, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 7f7e6a0c9a12e4016d5922b8f3437066
username: fafb
key_value_pairs:
  {"name": "BiITe_Si_ads5", "host": "BiITe", "dopant": "Si", "site": "ads5", "depth": -0.8785405122847314, "conv1": 0.7693810000000001, "conv2": -0.592208, "en1": -93.36313414, "en2": -94.46359618, "defecttype": "interstitial", "extension_factor": 1.0687659849377689, "supercell": 331, "dopant_chemical_potential": -5.420370725, "eform": -1.4775330949999963, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: cbc8f057cf6d263aca540e1e887338b8
username: fafb
key_value_pairs:
  {"name": "C2H2_Se_int0", "host": "C2H2", "dopant": "Se", "site": "int0", "depth": -0.044130616403549865, "conv1": 0.329117, "conv2": -0.420138, "en1": -384.20181517, "en2": -390.53479101, "defecttype": "interstitial", "extension_factor": 1.3635745629679206, "supercell": 441, "dopant_chemical_potential": -3.5038482133333333, "eform": 22.09024090333336, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 48101a353a329586936fde6cfc278285
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Se_int0", "host": "Mo2CO2", "dopant": "Se", "site": "int0", "depth": -0.20036780913900562, "conv1": -0.148667, "conv2": -0.0447294, "en1": -718.43695875, "en2": -717.76760587, "defecttype": "interstitial", "extension_factor": 2.343925242216872, "supercell": 441, "dopant_chemical_potential": -3.5038482133333333, "eform": 15.058672683333304, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 12, "converged": false}


unique_id: 9e2e844bae9802eb280252ed06948941
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Se_ads0", "host": "Nb4C3", "dopant": "Se", "site": "ads0", "depth": 1.6208741614101736, "conv1": -0.00276499, "conv2": -2.95061e-05, "en1": -1130.69014476, "en2": -1130.68843403, "defecttype": "adsorbate", "extension_factor": 0.9568979905493366, "supercell": 441, "dopant_chemical_potential": -3.5038482133333333, "eform": -1.9866184366668107, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 7e271d59e9b136ce7c0f743eabb46e3d
username: fafb
key_value_pairs:
  {"name": "BiITe_Na_ads5", "host": "BiITe", "dopant": "Na", "site": "ads5", "depth": -1.8421681832512764, "conv1": 0.116273, "conv2": 0.0667452, "en1": -91.15181214, "en2": -91.50542102, "defecttype": "adsorbate", "extension_factor": 1.0042403004677496, "supercell": 331, "dopant_chemical_potential": -1.3120441066666666, "eform": -2.6276845533333333, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 710a43e88cf63cabd8996dbd5e47eb64
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Y_int1", "host": "Ti2CO2", "dopant": "Y", "site": "int1", "depth": 0.8540346687526754, "conv1": 0.167472, "conv2": -0.0105226, "en1": -709.62772921, "en2": -710.16761943, "defecttype": "interstitial", "extension_factor": 1.6242768433402468, "supercell": 441, "dopant_chemical_potential": -6.42870606, "eform": -157.79360483999992, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": -1, "converged": false}


unique_id: ea8001f8a3af75a14042672818f6c990
username: fafb
key_value_pairs:
  {"name": "BiITe_Al_int1", "host": "BiITe", "dopant": "Al", "site": "int1", "depth": -0.06800673275274158, "conv1": -0.00100464, "conv2": -0.00254429, "en1": -88.01538853, "en2": -87.99150069, "defecttype": "interstitial", "extension_factor": 1.2150784873336782, "supercell": 331, "dopant_chemical_potential": -3.7374191225, "eform": 3.3116107925000047, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": true}


unique_id: 3f40296f30f0356042b5879666043cf5
username: fafb
key_value_pairs:
  {"name": "BiITe_Pt_int3", "host": "BiITe", "dopant": "Pt", "site": "int3", "depth": 0.5271391901597462, "conv1": 0.292009, "conv2": -0.8696879999999999, "en1": -93.61037925, "en2": -96.09482685, "defecttype": "interstitial", "extension_factor": 1.091873652141193, "supercell": 331, "dopant_chemical_potential": -6.1156370275, "eform": -2.413497462500004, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": false}


unique_id: f57eb1ee37917efdd7c91d189f035744
username: fafb
key_value_pairs:
  {"name": "Bi2I6_As_ads2", "host": "Bi2I6", "dopant": "As", "site": "ads2", "depth": 0.7880960296213569, "conv1": 0.447326, "conv2": 1.16638, "en1": -90.04162555, "en2": -89.37595919, "defecttype": "interstitial", "extension_factor": 1.0882753411195516, "supercell": 221, "dopant_chemical_potential": -4.681127165, "eform": -1.2866993649999958, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 3f1fc8423477de9c1ce4f432ecb7dbd9
username: fafb
key_value_pairs:
  {"name": "BiITe_Rh_ads3", "host": "BiITe", "dopant": "Rh", "site": "ads3", "depth": -2.2735739441793505, "conv1": 0.586331, "conv2": 1.1655799999999998, "en1": -91.06158634, "en2": -90.88694025, "defecttype": "adsorbate", "extension_factor": 0.9842454391426488, "supercell": 331, "dopant_chemical_potential": -7.24930329, "eform": 3.9280554000000047, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 4, "converged": false}


unique_id: 5aba5d2cf9084848a3fe37c50501ec25
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Co_int2", "host": "Bi2I6", "dopant": "Co", "site": "int2", "depth": -0.2547367704682794, "conv1": 0.503579, "conv2": 0.291155, "en1": -91.26687637, "en2": -91.43962966, "defecttype": "interstitial", "extension_factor": 1.029034966175921, "supercell": 221, "dopant_chemical_potential": -7.035318725, "eform": -0.9961782749999876, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 5, "converged": false}


unique_id: 42562df30a634117edae9e56ae03386b
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ba_ads2", "host": "Bi2I6", "dopant": "Ba", "site": "ads2", "depth": 2.0942476811548243, "conv1": -0.0430546999999999, "conv2": 0.00757451, "en1": -90.72919172, "en2": -90.72408155, "defecttype": "adsorbate", "extension_factor": 0.9782407312891118, "supercell": 221, "dopant_chemical_potential": -1.90654936, "eform": -5.409399529999988, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": true}


unique_id: 6b9c6d4a40bdb47f8ef10389734d2506
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Te_ads2", "host": "Ti2CO2", "dopant": "Te", "site": "ads2", "depth": 1.9138446877682753, "conv1": -0.00500264, "conv2": -0.0001892029999999, "en1": -719.91337481, "en2": -719.96256306, "defecttype": "adsorbate", "extension_factor": 1.2070190496860866, "supercell": 441, "dopant_chemical_potential": -3.14365439, "eform": -170.87360013999995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 473c08dceaeb9f92f75cf947aeeb36f6
username: fafb
key_value_pairs:
  {"name": "C2H2_Te_ads0", "host": "C2H2", "dopant": "Te", "site": "ads0", "depth": 2.401775206461979, "conv1": -0.00188997, "conv2": -5.523979999999999e-05, "en1": -409.49114704, "en2": -409.499917, "defecttype": "adsorbate", "extension_factor": 1.0416411475670448, "supercell": 441, "dopant_chemical_potential": -3.14365439, "eform": 2.764921090000035, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: a8f5862a38ef150d2966053a1ee78d25
username: fafb
key_value_pairs:
  {"name": "CMo2O2_C_ads2", "host": "Mo2CO2", "dopant": "C", "site": "ads2", "depth": 0.4566220119795741, "conv1": -0.0187882999999999, "conv2": 0.00513219, "en1": -731.89144825, "en2": -732.01058127, "defecttype": "interstitial", "extension_factor": 1.0492633938189395, "supercell": 441, "dopant_chemical_potential": -9.2282470075, "eform": 6.540096077499994, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 8d55c6629737ab808b082a70b13eef4b
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Te_ads0", "host": "Mo2CO2", "dopant": "Te", "site": "ads0", "depth": 1.8648197780266595, "conv1": -0.0313638, "conv2": -0.0118689, "en1": -731.17139769, "en2": -731.40026126, "defecttype": "adsorbate", "extension_factor": 1.018874270077756, "supercell": 441, "dopant_chemical_potential": -3.14365439, "eform": 1.065823470000003, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 90f6871fdab78d5ba39e93a07c73d82a
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Te_int0", "host": "Nb4C3", "dopant": "Te", "site": "int0", "depth": -0.0009155446783443745, "conv1": -0.00304284, "conv2": -6.23435e-05, "en1": -1110.02408135, "en2": -1110.07151209, "defecttype": "interstitial", "extension_factor": 1.537626339417434, "supercell": 441, "dopant_chemical_potential": -3.14365439, "eform": 18.27010967999997, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: cdc54f870508d761267707109f963955
username: fafb
key_value_pairs:
  {"name": "BiITe_Ru_int3", "host": "BiITe", "dopant": "Ru", "site": "int3", "depth": 0.45916257756341794, "conv1": -0.180848, "conv2": 1.29672, "en1": -97.6351001, "en2": -97.20039311, "defecttype": "interstitial", "extension_factor": 1.0554148327696604, "supercell": 331, "dopant_chemical_potential": -9.241992205, "eform": -0.3927085449999925, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 338d0a08ab460583af4613002c880a8e
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Cr_ads2", "host": "Bi2I6", "dopant": "Cr", "site": "ads2", "depth": 1.2338906715962172, "conv1": 0.948796, "conv2": 0.235999, "en1": -94.81202869, "en2": -94.97441448, "defecttype": "adsorbate", "extension_factor": 0.9564968208378106, "supercell": 221, "dopant_chemical_potential": -9.512811205, "eform": -2.053470614999985, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -3, "converged": false}


unique_id: bbb94899fb6db4c43a3001ba373e7902
username: fafb
key_value_pairs:
  {"name": "As2_Se_ads0", "host": "As2", "dopant": "Se", "site": "ads0", "depth": 3.122451473506871, "conv1": -0.00138327, "conv2": -0.0029136999999999, "en1": -83.08178298, "en2": -83.1262502, "defecttype": "adsorbate", "extension_factor": 0.8498954286715973, "supercell": 331, "dopant_chemical_potential": -3.5038482133333333, "eform": -0.000598606666665, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: e00082e7b9dc5cfa08b971e102deef00
username: fafb
key_value_pairs:
  {"name": "BiITe_Xe_ads5", "host": "BiITe", "dopant": "Xe", "site": "ads5", "depth": -2.4416284265682675, "conv1": -0.041294, "conv2": -0.0255133, "en1": -86.78485019, "en2": -86.85824938, "defecttype": "adsorbate", "extension_factor": 1.3833647416583708, "supercell": 331, "dopant_chemical_potential": -0.04017684, "eform": 0.7476198199999962, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": true}


unique_id: 7a7ebad3ed67b07661e0748044a1e343
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Se_ads1", "host": "Mo2CO2", "dopant": "Se", "site": "ads1", "depth": 1.75319790519395, "conv1": -0.0309834, "conv2": -0.0062106999999999, "en1": -730.39883607, "en2": -730.36153762, "defecttype": "adsorbate", "extension_factor": 1.066194041788729, "supercell": 441, "dopant_chemical_potential": -3.5038482133333333, "eform": 2.4647409333332804, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 4dc7643665ba4f866a85a1bafbd3be73
username: fafb
key_value_pairs:
  {"name": "C2H2_Se_ads1", "host": "C2H2", "dopant": "Se", "site": "ads1", "depth": 2.361815789589452, "conv1": -0.00254588, "conv2": -0.00182696, "en1": -409.75856427, "en2": -410.08138595, "defecttype": "adsorbate", "extension_factor": 1.4953083189269518, "supercell": 441, "dopant_chemical_potential": -3.5038482133333333, "eform": 2.5436459633333244, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: d66496353a661877bdc7204fedffd77c
username: fafb
key_value_pairs:
  {"name": "C2H2_O_ads2", "host": "C2H2", "dopant": "O", "site": "ads2", "depth": 2.1147561895666738, "conv1": 0.0208737, "conv2": -0.0005136969999999, "en1": -411.24614163, "en2": -411.33674615, "defecttype": "adsorbate", "extension_factor": 1.5954793920781345, "supercell": 441, "dopant_chemical_potential": -4.953416425, "eform": 2.737853975000008, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 417ffb35cb5b6da8862c60a7c0662d79
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Y_ads0", "host": "Ti2CO2", "dopant": "Y", "site": "ads0", "depth": 1.8177393994228788, "conv1": -0.00325797, "conv2": -0.00373615, "en1": -725.19543965, "en2": -725.31949898, "defecttype": "adsorbate", "extension_factor": 0.9405517489331284, "supercell": 441, "dopant_chemical_potential": -6.42870606, "eform": -172.94548439000005, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 208cef33daed5c6e6a49b9a454870a4f
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Tl_ads2", "host": "Nb2CO2", "dopant": "Tl", "site": "ads2", "depth": 1.8822026328397925, "conv1": -0.00180097, "conv2": -6.45169e-05, "en1": -770.38148424, "en2": -770.38047148, "defecttype": "adsorbate", "extension_factor": 1.1102693810667528, "supercell": 441, "dopant_chemical_potential": -2.229339995, "eform": -0.4211308150000015, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 22e30a36a90253155a3aacdf45aacaf6
username: fafb
key_value_pairs:
  {"name": "As2_Te_ads1", "host": "As2", "dopant": "Te", "site": "ads1", "depth": 3.1589505865936953, "conv1": -0.0226217, "conv2": 0.0122665999999999, "en1": -82.70316204, "en2": -82.75785416, "defecttype": "adsorbate", "extension_factor": 1.0390272292004088, "supercell": 331, "dopant_chemical_potential": -3.14365439, "eform": 0.0076036100000091, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 56cd74ad35f41f075b5caa40224dde74
username: fafb
key_value_pairs:
  {"name": "Bi2I6_As_int3", "host": "Bi2I6", "dopant": "As", "site": "int3", "depth": 0.48649722537501106, "conv1": -0.978049, "conv2": -0.8275129999999999, "en1": -90.50550231, "en2": -91.78005583, "defecttype": "interstitial", "extension_factor": 1.0824434217473995, "supercell": 221, "dopant_chemical_potential": -4.681127165, "eform": -3.690796004999988, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 6514e56977001034e8632f1719da7cd4
username: fafb
key_value_pairs:
  {"name": "BiITe_Pt_ads2", "host": "BiITe", "dopant": "Pt", "site": "ads2", "depth": 1.215960099409458, "conv1": -0.5932149999999999, "conv2": -0.370772, "en1": -95.19516438, "en2": -95.67542027, "defecttype": "adsorbate", "extension_factor": 0.9469718695130824, "supercell": 331, "dopant_chemical_potential": -6.1156370275, "eform": -1.994090882500004, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 709825a3dfbb3f95c55f2f4e33996d5a
username: fafb
key_value_pairs:
  {"name": "BiITe_Al_ads0", "host": "BiITe", "dopant": "Al", "site": "ads0", "depth": 2.3696155649282757, "conv1": -0.0886534, "conv2": 0.157183, "en1": -90.3370828, "en2": -90.22419389, "defecttype": "adsorbate", "extension_factor": 1.0227232782424929, "supercell": 331, "dopant_chemical_potential": -3.7374191225, "eform": 1.0789175925000047, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 96882a0996b65e01daf0e7c881a449e1
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Sm_ads1", "host": "Nb2CO2", "dopant": "Sm", "site": "ads1", "depth": 2.3944757513179886, "conv1": -0.3719969999999999, "conv2": -0.0143227999999999, "en1": -768.38586757, "en2": -768.49709878, "defecttype": "adsorbate", "extension_factor": 1.668999378623789, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": -4, "converged": false}


unique_id: 2090ec2c6590be1be3f77766a4cc07dd
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Cs_ads0", "host": "Bi2I6", "dopant": "Cs", "site": "ads0", "depth": 3.015459715218302, "conv1": 0.507225, "conv2": 0.267334, "en1": -87.40784578, "en2": -87.44295882, "defecttype": "adsorbate", "extension_factor": 0.993804208886536, "supercell": 221, "dopant_chemical_potential": -0.847900625, "eform": -3.1869255349999945, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: e803259bf154b1a388f24c4e7bc07c46
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ga_ads1", "host": "Ti2CO2", "dopant": "Ga", "site": "ads1", "depth": 1.7670478703982486, "conv1": 0.00207696, "conv2": -0.000789835, "en1": -721.92466303, "en2": -721.96076307, "defecttype": "adsorbate", "extension_factor": 1.0074119197244251, "supercell": 441, "dopant_chemical_potential": -2.92144759375, "eform": -173.09400694624995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 1e79a4009443053ad389358b33f96074
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Tc_int2", "host": "Bi2I6", "dopant": "Tc", "site": "int2", "depth": -0.2063101377752754, "conv1": -1.42642, "conv2": 0.377133, "en1": -94.3628472, "en2": -96.19164008, "defecttype": "interstitial", "extension_factor": 1.0379193559789228, "supercell": 221, "dopant_chemical_potential": -10.341723195, "eform": -2.441784224999992, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 3, "converged": false}


unique_id: 39305373a4a5fa7d76c5af14b8eb4def
username: fafb
key_value_pairs:
  {"name": "BiITe_V_ads1", "host": "BiITe", "dopant": "V", "site": "ads1", "depth": 1.6491492620275316, "conv1": -0.216557, "conv2": 1.00841, "en1": -96.56311906, "en2": -95.3130808, "defecttype": "adsorbate", "extension_factor": 0.9523696270776992, "supercell": 331, "dopant_chemical_potential": -8.99443121, "eform": 1.2470427700000055, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: a6de8537b6a9d83c7051da882406af1c
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Pd_ads1", "host": "Nb2CO2", "dopant": "Pd", "site": "ads1", "depth": 1.6360030605959812, "conv1": -0.0028211, "conv2": -0.00129974, "en1": -770.53773973, "en2": -770.45184432, "defecttype": "adsorbate", "extension_factor": 0.9478874499273692, "supercell": 441, "dopant_chemical_potential": -5.223210975, "eform": 2.501367325000017, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 241f9d5f2cbd39f904ff1aaef09206a0
username: fafb
key_value_pairs:
  {"name": "As2_Pm_ads2", "host": "As2", "dopant": "Pm", "site": "ads2", "depth": 3.0218795549711364, "conv1": -0.133573, "conv2": -0.0170339, "en1": -83.7671088, "en2": -83.80443154, "defecttype": "adsorbate", "extension_factor": 0.8426301604248216, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: b3f388e068fe39db2f48ac7e9e3e3a16
username: fafb
key_value_pairs:
  {"name": "BiITe_Yb_int3", "host": "BiITe", "dopant": "Yb", "site": "int3", "depth": 0.5228390523419317, "conv1": -0.0748297, "conv2": -1.20425, "en1": -92.78124002, "en2": -92.79618197, "defecttype": "interstitial", "extension_factor": 1.053864257261217, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": false}


unique_id: 18c2645c8d839cc0ff624056479021e9
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Br_ads0", "host": "Nb2CO2", "dopant": "Br", "site": "ads0", "depth": 2.1140465327588163, "conv1": -0.00438663, "conv2": -0.0002116579999999, "en1": -768.25589446, "en2": -768.28173771, "defecttype": "adsorbate", "extension_factor": 1.1159364553266031, "supercell": 441, "dopant_chemical_potential": -1.64240752625, "eform": 1.0906704862499654, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 6a50b2ac8bbb0754efc87009a0a223a0
username: fafb
key_value_pairs:
  {"name": "As2_Tb_ads2", "host": "As2", "dopant": "Tb", "site": "ads2", "depth": 3.314254494052121, "conv1": 0.0703628, "conv2": -0.0140708, "en1": -83.21899879, "en2": -83.40553515, "defecttype": "adsorbate", "extension_factor": 0.8823152318833637, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 7c80ee9655a7557b8f49b9892d67ebd8
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Nb_ads2", "host": "Nb2CO2", "dopant": "Nb", "site": "ads2", "depth": 0.6308231060081854, "conv1": 0.0444174, "conv2": -5.2281800000000005e-05, "en1": -775.47297829, "en2": -775.78324057, "defecttype": "interstitial", "extension_factor": 0.8978258285277501, "supercell": 441, "dopant_chemical_potential": -10.22726841, "eform": 2.1740285100000065, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 14c21d4eb676af478c54c5cf5fd9a6b9
username: fafb
key_value_pairs:
  {"name": "BiITe_Be_ads0", "host": "BiITe", "dopant": "Be", "site": "ads0", "depth": 2.1505889057544594, "conv1": -0.640436, "conv2": -0.462633, "en1": -90.48131501, "en2": -89.39804035, "defecttype": "adsorbate", "extension_factor": 0.9881298021647604, "supercell": 331, "dopant_chemical_potential": -3.758531975, "eform": 1.926183984999997, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 1dbe01ff4895a0bfdbfd9bd6d7d13325
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Zn_ads0", "host": "Mo2CO2", "dopant": "Zn", "site": "ads0", "depth": 1.9118972932270488, "conv1": -0.0043925, "conv2": 0.00322715, "en1": -729.51382475, "en2": -729.50534474, "defecttype": "adsorbate", "extension_factor": 1.0450017449127078, "supercell": 441, "dopant_chemical_potential": -1.09682738, "eform": 0.9139129799999276, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 8fb03d0ab1072deb689b32788f6b65a5
username: fafb
key_value_pairs:
  {"name": "C2H2_H_ads1", "host": "C2H2", "dopant": "H", "site": "ads1", "depth": 0.4422004481081262, "conv1": -0.0161352999999999, "conv2": -0.00151044, "en1": -410.02532248, "en2": -410.2067974, "defecttype": "interstitial", "extension_factor": 1.356949447475008, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": 2.3097526974999902, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 8bc53ebd980912d79f60c5b8b094343d
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Sb_int1", "host": "Bi2I6", "dopant": "Sb", "site": "int1", "depth": 0.0169978695437483, "conv1": 0.341192, "conv2": -0.87797, "en1": -90.16611145, "en2": -90.9015657, "defecttype": "interstitial", "extension_factor": 1.2207987515039396, "supercell": 221, "dopant_chemical_potential": -4.14761935, "eform": -3.3458136899999986, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 5301b7c151f07144f6ffce572097edea
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Zn_ads2", "host": "Ti2CO2", "dopant": "Zn", "site": "ads2", "depth": 1.4575667695856898, "conv1": -0.00408337, "conv2": -2.86152e-05, "en1": -718.97284883, "en2": -718.9924348, "defecttype": "adsorbate", "extension_factor": 1.0171340408963123, "supercell": 441, "dopant_chemical_potential": -1.09682738, "eform": -171.9502988899999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 39e83a2cf1cd8d17faa832a4b9c487fd
username: fafb
key_value_pairs:
  {"name": "C2H2_Zn_ads0", "host": "C2H2", "dopant": "Zn", "site": "ads0", "depth": 2.647345642097653, "conv1": -0.00550466, "conv2": -0.00122976, "en1": -409.07495988, "en2": -409.15033605, "defecttype": "adsorbate", "extension_factor": 1.1595025938306898, "supercell": 441, "dopant_chemical_potential": -1.09682738, "eform": 1.067675029999996, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: b1d6b66c72094f9592976ea3dad1a186
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Cu_ads1", "host": "Bi2I6", "dopant": "Cu", "site": "ads1", "depth": 0.8829948872862607, "conv1": 0.758167, "conv2": -1.13788, "en1": -89.78289024, "en2": -90.01286236, "defecttype": "interstitial", "extension_factor": 1.0470996409600433, "supercell": 221, "dopant_chemical_potential": -3.7298232125, "eform": -2.874906487499993, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: 12764651e24933c54da0f10e448ca21b
username: fafb
key_value_pairs:
  {"name": "As2_Zn_ads1", "host": "As2", "dopant": "Zn", "site": "ads1", "depth": 2.7574709113075584, "conv1": -0.0466013, "conv2": -6.554609999999999e-05, "en1": -80.309598, "en2": -80.44331761, "defecttype": "adsorbate", "extension_factor": 1.0180915137348796, "supercell": 331, "dopant_chemical_potential": -1.09682738, "eform": 0.2753131500000088, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: d8e0c548b20c85123da1164d6710f798
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_B_int1", "host": "Ti2CO2", "dopant": "B", "site": "int1", "depth": 0.16996972583593564, "conv1": -0.0150742999999999, "conv2": -8.06567e-05, "en1": -725.12821268, "en2": -725.16415097, "defecttype": "interstitial", "extension_factor": 1.0401688334411578, "supercell": 441, "dopant_chemical_potential": -6.7059564875, "eform": -172.5128859525, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 70bca175fd564d9ef672d465166192d3
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Zr_ads2", "host": "Nb4C3", "dopant": "Zr", "site": "ads2", "depth": 1.583028086392759, "conv1": -0.00498438, "conv2": -4.96211e-05, "en1": -1132.52284982, "en2": -1132.5278142000002, "defecttype": "adsorbate", "extension_factor": 0.9424706879630844, "supercell": 441, "dopant_chemical_potential": -8.521698665, "eform": 1.1918518449999436, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 8, "converged": true}


unique_id: 16d3897cc2696825db5ed496378731ec
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Zr_int0", "host": "Ti2CO2", "dopant": "Zr", "site": "int0", "depth": 0.024348566895897275, "conv1": -0.00425867, "conv2": 4.13903e-05, "en1": -722.09940588, "en2": -722.12984747, "defecttype": "interstitial", "extension_factor": 1.415474029553384, "supercell": 441, "dopant_chemical_potential": -8.521698665, "eform": -167.6628402749999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 86d0c3757e0caaeac2f0a2c62e96a585
username: fafb
key_value_pairs:
  {"name": "C2H2_Zr_int2", "host": "C2H2", "dopant": "Zr", "site": "int2", "depth": 3.0485587068772224, "conv1": -0.0335821999999999, "conv2": -0.0480087, "en1": -400.22201761, "en2": -400.91875019, "defecttype": "adsorbate", "extension_factor": 2.9710912709531496, "supercell": 441, "dopant_chemical_potential": -8.521698665, "eform": 16.724132174999994, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 315502e76097c6c94ecb05aed9aa0a33
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Tb_ads1", "host": "Ti2CO2", "dopant": "Tb", "site": "ads1", "depth": 2.5538298581871093, "conv1": 0.0106977999999999, "conv2": -0.00240427, "en1": -720.47671153, "en2": -720.52706407, "defecttype": "adsorbate", "extension_factor": 1.2520628415318322, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 3070e7e3103c0c570dcf3e42cc379bae
username: fafb
key_value_pairs:
  {"name": "BiITe_W_ads3", "host": "BiITe", "dopant": "W", "site": "ads3", "depth": -2.1959769137089937, "conv1": 0.163422, "conv2": 0.230917, "en1": -94.11988202, "en2": -94.33248135, "defecttype": "adsorbate", "extension_factor": 0.9866774536995584, "supercell": 331, "dopant_chemical_potential": -12.932701305, "eform": 6.165912315000004, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 3, "converged": false}


unique_id: 173a2aecafddc1d64a922211e4405c2d
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Re_int0", "host": "Nb2CO2", "dopant": "Re", "site": "int0", "depth": 0.00601477361377049, "conv1": 0.231897, "conv2": 0.0008587789999999, "en1": -755.67583547, "en2": -756.31515704, "defecttype": "interstitial", "extension_factor": 1.9062801829946112, "supercell": 441, "dopant_chemical_potential": -12.42760037, "eform": 23.842443999999947, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 9, "converged": false}


unique_id: f2b07f508a365928151908bb27c48fea
username: fafb
key_value_pairs:
  {"name": "BiITe_Ni_int0", "host": "BiITe", "dopant": "Ni", "site": "int0", "depth": -0.4154370123391209, "conv1": 0.4588489999999999, "conv2": -0.2069349999999999, "en1": -64.59114188, "en2": -64.98823683, "defecttype": "interstitial", "extension_factor": 1.4381424807892258, "supercell": 331, "dopant_chemical_potential": -5.469610195, "eform": 28.047065725, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 522f8e9bd343ef616a2cd3850e4af188
username: fafb
key_value_pairs:
  {"name": "BiITe_Sr_ads5", "host": "BiITe", "dopant": "Sr", "site": "ads5", "depth": -1.900410906437868, "conv1": 0.583607, "conv2": 0.513353, "en1": -93.21458278, "en2": -93.62627281, "defecttype": "adsorbate", "extension_factor": 0.9745451937309066, "supercell": 331, "dopant_chemical_potential": -1.6408387475, "eform": -4.419741702500003, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 6d602075a595cea22ca682d0c05b4324
username: fafb
key_value_pairs:
  {"name": "Bi2I6_F_int2", "host": "Bi2I6", "dopant": "F", "site": "int2", "depth": -0.2604967823600697, "conv1": 0.290048, "conv2": -0.54932, "en1": -85.67094797, "en2": -86.47370472, "defecttype": "interstitial", "extension_factor": 1.021577742399835, "supercell": 221, "dopant_chemical_potential": -1.8299670325, "eform": -1.235605027499994, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 2, "converged": false}


unique_id: dd6f4a9141418543c9e4bcc81ef859d2
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Sc_int3", "host": "Bi2I6", "dopant": "Sc", "site": "int3", "depth": 0.48613416896507733, "conv1": 1.68823, "conv2": -1.37954, "en1": -97.28701014, "en2": -98.45552642, "defecttype": "interstitial", "extension_factor": 1.077374879930866, "supercell": 221, "dopant_chemical_potential": -6.249091255, "eform": -8.798302504999992, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: c9177eccb019c2a68a88be18f635f014
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Pm_ads1", "host": "Ti2CO2", "dopant": "Pm", "site": "ads1", "depth": 2.0274185070887976, "conv1": 0.0514425999999999, "conv2": -0.0018227, "en1": -720.33878777, "en2": -720.48792169, "defecttype": "adsorbate", "extension_factor": 1.2767000525800192, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: c11360391da4f48209a0d3ad456e244b
username: fafb
key_value_pairs:
  {"name": "BiITe_Hf_ads3", "host": "BiITe", "dopant": "Hf", "site": "ads3", "depth": -2.263607913192977, "conv1": 0.220984, "conv2": -3.13642, "en1": -94.61179938, "en2": -99.29858556, "defecttype": "adsorbate", "extension_factor": 0.9771038807361976, "supercell": 331, "dopant_chemical_potential": -9.92359994, "eform": -1.8092932600000056, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 5c17c5f84723a4277a6bbea609cda30b
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Er_ads1", "host": "Nb2CO2", "dopant": "Er", "site": "ads1", "depth": 2.6893087770293036, "conv1": 0.00513133, "conv2": 0.0053678999999999, "en1": -769.24923051, "en2": -769.21624298, "defecttype": "adsorbate", "extension_factor": 1.181262496809088, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: bb726db049c9c25305943ccc5885cdc3
username: fafb
key_value_pairs:
  {"name": "BiITe_Mg_int3", "host": "BiITe", "dopant": "Mg", "site": "int3", "depth": 0.5226021431252335, "conv1": -0.17103, "conv2": -0.540559, "en1": -91.42285606, "en2": -91.74189203, "defecttype": "interstitial", "extension_factor": 1.0394567973740858, "supercell": 331, "dopant_chemical_potential": -1.502700195, "eform": -2.6734994750000025, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 74b4c8252d5ef49c017c7a0c298cf9a8
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Au_int2", "host": "Bi2I6", "dopant": "Au", "site": "int2", "depth": -0.24856770678219764, "conv1": -0.49504, "conv2": 0.3803269999999999, "en1": -88.06491621, "en2": -87.35071678, "defecttype": "interstitial", "extension_factor": 1.0433890078709045, "supercell": 221, "dopant_chemical_potential": -3.2074311425, "eform": -0.7351529774999923, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 5df9fcd66827357a266dd3c80a3f7179
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Au_ads2", "host": "Mo2CO2", "dopant": "Au", "site": "ads2", "depth": 1.7106372174189708, "conv1": 7.53812e-05, "conv2": -0.00424686, "en1": -729.98976802, "en2": -730.10935647, "defecttype": "adsorbate", "extension_factor": 1.1137321612898012, "supercell": 441, "dopant_chemical_potential": -3.2074311425, "eform": 2.4205050125000165, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 61577e454cc26f336a9b315c70028f88
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Au_ads0", "host": "Ti2CO2", "dopant": "Au", "site": "ads0", "depth": 1.9093845515664227, "conv1": -0.0032884999999999, "conv2": -5.65462e-05, "en1": -719.66871794, "en2": -719.67503573, "defecttype": "adsorbate", "extension_factor": 1.0094020501824903, "supercell": 441, "dopant_chemical_potential": -3.2074311425, "eform": -170.52229605749994, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 7f948c5b47e70ccb7fa62c2db21d374f
username: fafb
key_value_pairs:
  {"name": "C2H2_Au_ads2", "host": "C2H2", "dopant": "Au", "site": "ads2", "depth": 2.2772611939826874, "conv1": -0.00359109, "conv2": 2.54645e-06, "en1": -409.56943856, "en2": -409.58044099, "defecttype": "adsorbate", "extension_factor": 1.244147836619344, "supercell": 441, "dopant_chemical_potential": -3.2074311425, "eform": 2.7481738525000177, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 8ee6173c819954ce89d2c6ab9edaa4c2
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Pm_int3", "host": "Bi2I6", "dopant": "Pm", "site": "int3", "depth": 0.41330681350880083, "conv1": -0.97369, "conv2": -0.685465, "en1": -95.34666401, "en2": -95.17807449, "defecttype": "interstitial", "extension_factor": 1.161537815465457, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 38f2dd963dc64082846153db638ec9f3
username: fafb
key_value_pairs:
  {"name": "BiITe_Pr_ads0", "host": "BiITe", "dopant": "Pr", "site": "ads0", "depth": 2.555733867126186, "conv1": -0.660738, "conv2": 0.992664, "en1": -93.9177281, "en2": -94.02554295, "defecttype": "adsorbate", "extension_factor": 0.9762498930677908, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: d9e434ff53b2b21245a47866bd0da22f
username: fafb
key_value_pairs:
  {"name": "Bi2I6_H_int4", "host": "Bi2I6", "dopant": "H", "site": "int4", "depth": 0.0025129734573357, "conv1": 0.13705, "conv2": -0.28686, "en1": -84.84726343, "en2": -84.98522151, "defecttype": "interstitial", "extension_factor": 1.0137939148897428, "supercell": 221, "dopant_chemical_potential": -3.3953663975, "eform": 1.8182775475000048, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: e20950aaf2b776eb21aab9dc1937aee9
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Sc_ads1", "host": "Ti2CO2", "dopant": "Sc", "site": "ads1", "depth": 2.5031072888849453, "conv1": 0.0930861, "conv2": -0.00518118, "en1": -722.10463554, "en2": -722.07370055, "defecttype": "adsorbate", "extension_factor": 1.2306746649317606, "supercell": 441, "dopant_chemical_potential": -6.249091255, "eform": -169.87930076499995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 702fcbbb0c4379279022cc3788a41fa2
username: fafb
key_value_pairs:
  {"name": "BiITe_Y_ads5", "host": "BiITe", "dopant": "Y", "site": "ads5", "depth": -1.6812224377132738, "conv1": 0.4177359999999999, "conv2": 0.00934656, "en1": -97.95886437, "en2": -98.40975539, "defecttype": "adsorbate", "extension_factor": 0.9603940527375124, "supercell": 331, "dopant_chemical_potential": -6.42870606, "eform": -4.415356970000001, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: d2d0b86a47b87db50fc3c33defec72d3
username: fafb
key_value_pairs:
  {"name": "BiITe_Li_ads0", "host": "BiITe", "dopant": "Li", "site": "ads0", "depth": 2.321576911735344, "conv1": 0.638352, "conv2": 1.31024, "en1": -90.41115353, "en2": -90.41107274, "defecttype": "adsorbate", "extension_factor": 0.9990119646589656, "supercell": 331, "dopant_chemical_potential": -1.90645214, "eform": -0.9389282399999944, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 95733a9aca26fcd03463f170bc27e881
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Zr_ads2", "host": "Bi2I6", "dopant": "Zr", "site": "ads2", "depth": 1.5797072882417047, "conv1": -2.27415, "conv2": -0.560753, "en1": -99.54984557, "en2": -97.48626986, "defecttype": "adsorbate", "extension_factor": 0.9610799918424616, "supercell": 221, "dopant_chemical_potential": -8.521698665, "eform": -5.5564385349999865, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 266fc8331dec403bbe3231f5746ad258
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Tb_int3", "host": "Bi2I6", "dopant": "Tb", "site": "int3", "depth": 0.4497015248663891, "conv1": -1.31666, "conv2": -0.463263, "en1": -95.46125523, "en2": -94.78185958, "defecttype": "interstitial", "extension_factor": 1.1093324614643378, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: d680b5be7501a82139f0f0853077a7ee
username: fafb
key_value_pairs:
  {"name": "As2_Sb_ads0", "host": "As2", "dopant": "Sb", "site": "ads0", "depth": 3.886910445939762, "conv1": 0.0587322, "conv2": 0.0701209, "en1": -82.09230872, "en2": -82.13618009, "defecttype": "adsorbate", "extension_factor": 0.9222921576111096, "supercell": 331, "dopant_chemical_potential": -4.14761935, "eform": 1.6332426400000069, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: a104aa6783ea27c0a334c24f79cf0363
username: fafb
key_value_pairs:
  {"name": "C2H2_Cu_int1", "host": "C2H2", "dopant": "Cu", "site": "int1", "depth": -1.9632296125940703, "conv1": -0.0122646, "conv2": 0.00608776, "en1": -397.48335684, "en2": -398.79365404, "defecttype": "adsorbate", "extension_factor": 1.943764643956084, "supercell": 441, "dopant_chemical_potential": -3.7298232125, "eform": 14.057352872500038, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: a9fda894ca58b569a5d6d02d31693015
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Cu_ads1", "host": "Nb4C3", "dopant": "Cu", "site": "ads1", "depth": 1.5406464037508933, "conv1": -0.00430321, "conv2": -0.000171885, "en1": -1128.36765234, "en2": -1128.37112457, "defecttype": "adsorbate", "extension_factor": 0.9530677925177712, "supercell": 441, "dopant_chemical_potential": -3.7298232125, "eform": 0.5566660225000164, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 3b1ea072d0a86a78e83adf22a0fb577a
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Cu_int1", "host": "Mo2CO2", "dopant": "Cu", "site": "int1", "depth": -0.007404069816433256, "conv1": 1.13205, "conv2": -0.250086, "en1": -670.20106428, "en2": -675.97805766, "defecttype": "interstitial", "extension_factor": 4.3537029272315, "supercell": 441, "dopant_chemical_potential": -3.7298232125, "eform": 57.07419589249999, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": -9, "converged": false}


unique_id: b097a72661a75a7d07e69dcdffc202eb
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Sb_ads1", "host": "Mo2CO2", "dopant": "Sb", "site": "ads1", "depth": 1.605575223559082, "conv1": 0.0499374, "conv2": -0.0159863, "en1": -733.33846696, "en2": -733.42505227, "defecttype": "adsorbate", "extension_factor": 1.0105600496682223, "supercell": 441, "dopant_chemical_potential": -4.14761935, "eform": 0.0449974199999454, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: e97df4c4633c6718b001b9a184d08632
username: fafb
key_value_pairs:
  {"name": "C2H2_Sb_ads1", "host": "C2H2", "dopant": "Sb", "site": "ads1", "depth": 2.5682588894939617, "conv1": -0.00905338, "conv2": -0.00206062, "en1": -409.90490888, "en2": -410.5084829, "defecttype": "adsorbate", "extension_factor": 1.3614990849857025, "supercell": 441, "dopant_chemical_potential": -4.14761935, "eform": 2.760320150000028, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 4bf44342c4fc7a7da98a87d19c1e154f
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Zn_int0", "host": "Bi2I6", "dopant": "Zn", "site": "int0", "depth": 0.08414680258618619, "conv1": -0.316778, "conv2": 2.13853, "en1": -84.77589481, "en2": -82.87372381, "defecttype": "interstitial", "extension_factor": 1.21925751739072, "supercell": 221, "dopant_chemical_potential": -1.09682738, "eform": 1.6312362300000054, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: 2097b95a352cd3e8a20e24f8b332a428
username: fafb
key_value_pairs:
  {"name": "CNb2O2_V_int0", "host": "Nb2CO2", "dopant": "V", "site": "int0", "depth": -0.01180612885997267, "conv1": -0.00628258, "conv2": -0.00221257, "en1": -768.20280236, "en2": -768.19751591, "defecttype": "interstitial", "extension_factor": 1.2709650434082571, "supercell": 441, "dopant_chemical_potential": -8.99443121, "eform": 8.526915969999989, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: f736939e44ff8bc2d571f7b5b0a303e9
username: fafb
key_value_pairs:
  {"name": "BiITe_Hg_ads2", "host": "BiITe", "dopant": "Hg", "site": "ads2", "depth": 1.4960400825532985, "conv1": 0.246751, "conv2": -0.096537, "en1": -87.91402669, "en2": -88.42996011, "defecttype": "adsorbate", "extension_factor": 1.0373452071273874, "supercell": 331, "dopant_chemical_potential": -0.183595435, "eform": -0.6806723149999963, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 94fe5a09f8a1ede1d054082eaee1d4ff
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Pb_int4", "host": "Bi2I6", "dopant": "Pb", "site": "int4", "depth": 0.006107928236679475, "conv1": -0.935059, "conv2": 0.26006, "en1": -92.27456516, "en2": -92.77431969, "defecttype": "interstitial", "extension_factor": 1.0421185000417834, "supercell": 221, "dopant_chemical_potential": -3.554778985, "eform": -5.811408044999991, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 95313d00ead2487e7e85477fc198e4fe
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_C_int0", "host": "Ti2CO2", "dopant": "C", "site": "int0", "depth": 0.4989991370165685, "conv1": -0.00230982, "conv2": -0.000303225, "en1": -726.51435146, "en2": -726.52286256, "defecttype": "interstitial", "extension_factor": 1.070572522604293, "supercell": 441, "dopant_chemical_potential": -9.2282470075, "eform": -171.3493070225, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: de2cfb3f9d04ead2183ac6948a9a7996
username: fafb
key_value_pairs:
  {"name": "BiITe_Dy_ads5", "host": "BiITe", "dopant": "Dy", "site": "ads5", "depth": -1.6857358150799107, "conv1": 0.451229, "conv2": -0.611879, "en1": -96.39181539, "en2": -97.62810645, "defecttype": "adsorbate", "extension_factor": 0.9436954230775768, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 58943cfacb6da4c53a86a4e328a4a517
username: fafb
key_value_pairs:
  {"name": "As2_Sc_ads2", "host": "As2", "dopant": "Sc", "site": "ads2", "depth": 3.233958215671284, "conv1": -0.0387786, "conv2": -0.0649821, "en1": -84.84242609, "en2": -86.18267496, "defecttype": "adsorbate", "extension_factor": 0.9146431020460324, "supercell": 331, "dopant_chemical_potential": -6.249091255, "eform": -0.3117803249999973, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 3be0b8ad072e7622b9ba9e2d034dff28
username: fafb
key_value_pairs:
  {"name": "C3Nb4_H_ads1", "host": "Nb4C3", "dopant": "H", "site": "ads1", "depth": 1.331268802357325, "conv1": -0.00459219, "conv2": 0.00326781, "en1": -1129.25583886, "en2": -1129.2428109000002, "defecttype": "adsorbate", "extension_factor": 1.0094122786901731, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": -0.6494771225000857, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 5f1e2ff3c0b2ff69b35fd4da707a9448
username: fafb
key_value_pairs:
  {"name": "CNb2O2_K_ads0", "host": "Nb2CO2", "dopant": "K", "site": "ads0", "depth": 2.0679140203350834, "conv1": -0.00311258, "conv2": -5.68357e-05, "en1": -770.68834913, "en2": -770.69209635, "defecttype": "adsorbate", "extension_factor": 0.9890450072335804, "supercell": 441, "dopant_chemical_potential": -1.04398594, "eform": -1.9181097400000613, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: d75c43297d5ba305ffb7cdadec4a5f8e
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Tm_int4", "host": "Bi2I6", "dopant": "Tm", "site": "int4", "depth": -0.0005260341916763469, "conv1": 0.1088869999999999, "conv2": -0.909383, "en1": -97.70441588, "en2": -96.99791289, "defecttype": "interstitial", "extension_factor": 1.0250826978643917, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: ae3e30cd1ffb1d9b5d7a2809ec5afd9b
username: fafb
key_value_pairs:
  {"name": "C2H2_Tc_ads2", "host": "C2H2", "dopant": "Tc", "site": "ads2", "depth": 2.4819416039713778, "conv1": -0.00363515, "conv2": -0.000276277, "en1": -412.67825428, "en2": -412.69609595, "defecttype": "adsorbate", "extension_factor": 1.237010463322726, "supercell": 441, "dopant_chemical_potential": -10.341723195, "eform": 6.766810945000047, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 6bb77f2feb09238ea31582e027429b7a
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Tc_ads0", "host": "Ti2CO2", "dopant": "Tc", "site": "ads0", "depth": 1.8121216845723491, "conv1": -0.00289409, "conv2": -0.00159468, "en1": -724.29988552, "en2": -724.32095852, "defecttype": "adsorbate", "extension_factor": 0.9890649452845084, "supercell": 441, "dopant_chemical_potential": -10.341723195, "eform": -168.03392679499996, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 4c21fcf49abde4113cb83e177d16d731
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Tc_ads2", "host": "Mo2CO2", "dopant": "Tc", "site": "ads2", "depth": 1.4787399786926458, "conv1": -0.00260275, "conv2": -0.0261057, "en1": -735.56762802, "en2": -736.26699083, "defecttype": "adsorbate", "extension_factor": 0.9949798512104472, "supercell": 441, "dopant_chemical_potential": -10.341723195, "eform": 3.3971627049999285, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 88d02ac918dc2226f8270d2fec25c1ff
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ga_int3", "host": "Bi2I6", "dopant": "Ga", "site": "int3", "depth": 0.5118939225523145, "conv1": -0.278357, "conv2": 0.6676770000000001, "en1": -91.51352740000002, "en2": -89.96800488, "defecttype": "interstitial", "extension_factor": 1.0546891314734652, "supercell": 221, "dopant_chemical_potential": -2.92144759375, "eform": -3.638424626249989, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: dfd58cb093741e7b1449117abcec2994
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Cs_ads0", "host": "Nb4C3", "dopant": "Cs", "site": "ads0", "depth": 1.9706027087176274, "conv1": 0.00112878, "conv2": -5.836770000000001e-05, "en1": -1127.24951267, "en2": -1127.25271078, "defecttype": "adsorbate", "extension_factor": 0.965378666282376, "supercell": 441, "dopant_chemical_potential": -0.847900625, "eform": -1.2068427750000068, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: eea21e1e4d1964caae061fd4b0d37eea
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Cs_int0", "host": "Mo2CO2", "dopant": "Cs", "site": "int0", "depth": 0.007088284732590343, "conv1": -0.119527, "conv2": -0.00473373, "en1": -701.28924441, "en2": -703.0158464, "defecttype": "interstitial", "extension_factor": 4.461759033837236, "supercell": 441, "dopant_chemical_potential": -0.847900625, "eform": 27.154484565, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": -8, "converged": false}


unique_id: fcbb86b7fdcedadf28585e5e64b2827d
username: fafb
key_value_pairs:
  {"name": "C2H2_Cs_int0", "host": "C2H2", "dopant": "Cs", "site": "int0", "depth": 0.1481245618285829, "conv1": -0.600366, "conv2": 0.245378, "en1": -330.86828682, "en2": -332.55431655, "defecttype": "interstitial", "extension_factor": 1.2314763563419862, "supercell": 441, "dopant_chemical_potential": -0.847900625, "eform": 77.414767775, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: 64aebd414f1c037d57a42013c18e065a
username: fafb
key_value_pairs:
  {"name": "C3Nb4_O_ads2", "host": "Nb4C3", "dopant": "O", "site": "ads2", "depth": 1.3164520650391949, "conv1": -0.00293783, "conv2": -9.50517e-05, "en1": -1134.62570646, "en2": -1134.62354363, "defecttype": "adsorbate", "extension_factor": 0.97548770099148, "supercell": 441, "dopant_chemical_potential": -4.953416425, "eform": -4.472159825000176, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 52cfe72ac9d398fe32bf887089b8d1fb
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_As_ads1", "host": "Ti2CO2", "dopant": "As", "site": "ads1", "depth": 1.8412692930276038, "conv1": 0.0012246, "conv2": 0.00348261, "en1": -720.65084774, "en2": -720.66090124, "defecttype": "adsorbate", "extension_factor": 1.0408487191288778, "supercell": 441, "dopant_chemical_potential": -4.681127165, "eform": -170.03446554500005, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 792337888c0d264bbafddd005935283e
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Se_int1", "host": "Bi2I6", "dopant": "Se", "site": "int1", "depth": -0.022511169598538355, "conv1": -0.0749025, "conv2": 0.307288, "en1": -87.85298593, "en2": -87.73883071, "defecttype": "interstitial", "extension_factor": 1.1905545613784685, "supercell": 221, "dopant_chemical_potential": -3.5038482133333333, "eform": -0.8268498366666619, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 63467ea60620e3bba3e86a71d7a9ceef
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Cr_ads2", "host": "Nb4C3", "dopant": "Cr", "site": "ads2", "depth": 1.5745323673403449, "conv1": -0.00109551, "conv2": -0.00243321, "en1": -1132.88960882, "en2": -1132.23721292, "defecttype": "adsorbate", "extension_factor": 0.9744895948366727, "supercell": 441, "dopant_chemical_potential": -9.512811205, "eform": 2.4735656649998616, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 50b2f98b822d970ad48df765116c4681
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Cr_int0", "host": "Ti2CO2", "dopant": "Cr", "site": "int0", "depth": 0.015396170817720715, "conv1": -0.00616681, "conv2": -6.17708e-05, "en1": -725.91467173, "en2": -725.93924524, "defecttype": "interstitial", "extension_factor": 1.134600909497582, "supercell": 441, "dopant_chemical_potential": -9.512811205, "eform": -170.48112550499997, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: ec79b1070099f142640e88154195c4bb
username: fafb
key_value_pairs:
  {"name": "C2H2_Cr_int2", "host": "C2H2", "dopant": "Cr", "site": "int2", "depth": 2.119475046667517, "conv1": -0.505799, "conv2": -0.00431759, "en1": -405.82262135, "en2": -414.5758171, "defecttype": "adsorbate", "extension_factor": 1.7317803702563024, "supercell": 441, "dopant_chemical_potential": -9.512811205, "eform": 4.058177805000024, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 6, "converged": false}


unique_id: 1eb2897f6323159eb26f8ceaf5fe78e8
username: fafb
key_value_pairs:
  {"name": "C2H2_Ba_int2", "host": "C2H2", "dopant": "Ba", "site": "int2", "depth": 2.8348046505579423, "conv1": -0.176498, "conv2": -0.0118614, "en1": -371.9743329, "en2": -380.15894432, "defecttype": "adsorbate", "extension_factor": 4.38909549088989, "supercell": 441, "dopant_chemical_potential": -1.90654936, "eform": 30.868788740000035, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: befd572b23b4473fdf742503c1eaf2f0
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ba_int0", "host": "Ti2CO2", "dopant": "Ba", "site": "int0", "depth": 0.17175295267942997, "conv1": -0.303513, "conv2": -0.0750642, "en1": -701.44687699, "en2": -703.19040212, "defecttype": "interstitial", "extension_factor": 2.396634738121049, "supercell": 441, "dopant_chemical_potential": -1.90654936, "eform": -155.33854423, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: ae0ace42fee71c9c82851c34eaafe437
username: fafb
key_value_pairs:
  {"name": "BiITe_P_ads3", "host": "BiITe", "dopant": "P", "site": "ads3", "depth": -2.215895537330372, "conv1": -0.0989245, "conv2": -0.6095510000000001, "en1": -91.17178645, "en2": -90.88433618, "defecttype": "adsorbate", "extension_factor": 1.011172431897302, "supercell": 331, "dopant_chemical_potential": -5.37555892, "eform": 2.056915099999994, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -3, "converged": false}


unique_id: dcfc3b58f7d326b143d655aa21ebd1ce
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ba_ads2", "host": "Nb4C3", "dopant": "Ba", "site": "ads2", "depth": 1.7809039840715115, "conv1": -0.00443251, "conv2": -3.1053e-05, "en1": -1128.02207754, "en2": -1128.02055455, "defecttype": "adsorbate", "extension_factor": 0.9631026596590488, "supercell": 441, "dopant_chemical_potential": -1.90654936, "eform": -0.9160378100001334, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: a0a2e0c73c50ac66533f8890c8a99609
username: fafb
key_value_pairs:
  {"name": "As2_As_ads2", "host": "As2", "dopant": "As", "site": "ads2", "depth": 0.0070138069799269, "conv1": -0.00875121, "conv2": -0.00468223, "en1": -83.29251973, "en2": -83.63222275, "defecttype": "interstitial", "extension_factor": 1.1760735575042267, "supercell": 331, "dopant_chemical_potential": -4.681127165, "eform": 0.6707077950000064, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: d55b1f873495a9f4af39397acd940139
username: fafb
key_value_pairs:
  {"name": "BiITe_Ir_ads3", "host": "BiITe", "dopant": "Ir", "site": "ads3", "depth": -2.2036961275126266, "conv1": 0.653572, "conv2": 0.5741149999999999, "en1": -90.92378761, "en2": -91.12933049, "defecttype": "adsorbate", "extension_factor": 0.9877987125730568, "supercell": 331, "dopant_chemical_potential": -8.8569808225, "eform": 5.2933426925, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 3, "converged": false}


unique_id: fd86a7c9662a6d2d5363c680d66b84bb
username: fafb
key_value_pairs:
  {"name": "As2_Cs_int1", "host": "As2", "dopant": "Cs", "site": "int1", "depth": -0.0004172439734299, "conv1": -0.00448385, "conv2": 0.00353265, "en1": -78.24514414, "en2": -78.26165718, "defecttype": "interstitial", "extension_factor": 2.047727894573685, "supercell": 331, "dopant_chemical_potential": -0.847900625, "eform": 2.2080468250000025, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: e7f3ad610e1b0c0e7d55924b535d6326
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Co_ads2", "host": "Mo2CO2", "dopant": "Co", "site": "ads2", "depth": 1.2004757886881823, "conv1": 0.0175555, "conv2": -0.00140258, "en1": -735.19803295, "en2": -735.23230377, "defecttype": "adsorbate", "extension_factor": 0.9845657349543778, "supercell": 441, "dopant_chemical_potential": -7.035318725, "eform": 1.1254452949999385, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: b6b4c3bbc7a37fac59797e1f3aa62af4
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Co_ads0", "host": "Ti2CO2", "dopant": "Co", "site": "ads0", "depth": 1.776464499130702, "conv1": -0.00220056, "conv2": 9.33427e-05, "en1": -722.68149708, "en2": -722.71340095, "defecttype": "adsorbate", "extension_factor": 0.9835435890363208, "supercell": 441, "dopant_chemical_potential": -7.035318725, "eform": -169.73277369500005, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 59202fefd5eeabf9d72b360eda7b654d
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ca_int4", "host": "Bi2I6", "dopant": "Ca", "site": "int4", "depth": -0.005058113221295148, "conv1": -0.056707, "conv2": 0.163599, "en1": -91.65790765, "en2": -91.88049869, "defecttype": "interstitial", "extension_factor": 1.0213866419545283, "supercell": 221, "dopant_chemical_potential": -1.9296010675, "eform": -6.542764962499988, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: b576e9ddfbab486bb4ea1af498e6d218
username: fafb
key_value_pairs:
  {"name": "C2H2_Co_ads2", "host": "C2H2", "dopant": "Co", "site": "ads2", "depth": 1.9160426848339167, "conv1": -0.0285151999999999, "conv2": -0.00220125, "en1": -411.31196097, "en2": -411.35427729, "defecttype": "adsorbate", "extension_factor": 1.2065076546774254, "supercell": 441, "dopant_chemical_potential": -7.035318725, "eform": 4.802225134999991, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 20cbcf658080c33eb96f2cc254cfdf9b
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Nd_ads0", "host": "Nb2CO2", "dopant": "Nd", "site": "ads0", "depth": 1.8518230544541836, "conv1": -0.00192507, "conv2": -0.00012783, "en1": -771.54513434, "en2": -771.55194798, "defecttype": "adsorbate", "extension_factor": 0.9405104765891764, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: c0708c4804df1b24a53c9d6e0dba00da
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ti_ads0", "host": "Nb2CO2", "dopant": "Ti", "site": "ads0", "depth": 1.787231030072447, "conv1": 4.51357, "conv2": -0.184613, "en1": -773.4808815, "en2": -773.62602246, "defecttype": "adsorbate", "extension_factor": 1.0019645658071676, "supercell": 441, "dopant_chemical_potential": -7.834724325, "eform": 1.9387025350000364, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: 3d00e27399f2dd68058fa7c1d742ec8a
username: fafb
key_value_pairs:
  {"name": "As2_Ni_ads0", "host": "As2", "dopant": "Ni", "site": "ads0", "depth": 3.913710285009536, "conv1": -0.00560008, "conv2": 0.0774083999999999, "en1": -81.99052824, "en2": -82.176898, "defecttype": "adsorbate", "extension_factor": 0.9247424122495392, "supercell": 331, "dopant_chemical_potential": -5.469610195, "eform": 2.914515575000008, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 1db81257a666f423ef00ab02766bd898
username: fafb
key_value_pairs:
  {"name": "As2_Ge_ads2", "host": "As2", "dopant": "Ge", "site": "ads2", "depth": 2.0380535515650147, "conv1": -0.0448195, "conv2": 7.52626e-05, "en1": -83.36111131, "en2": -83.4178687, "defecttype": "adsorbate", "extension_factor": 1.1995605058506684, "supercell": 331, "dopant_chemical_potential": -4.507869405, "eform": 0.7118040850000034, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 5c3d9303c8d9c07cf82f9c92896ce159
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Yb_int2", "host": "Nb4C3", "dopant": "Yb", "site": "int2", "depth": 0.07663910175724703, "conv1": -0.00440374, "conv2": -0.0006041859999999, "en1": -1113.70321045, "en2": -1113.70766122, "defecttype": "interstitial", "extension_factor": 1.027506939131945, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 2420cc69a0a0195975232a9409fca132
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ho_int0", "host": "Nb2CO2", "dopant": "Ho", "site": "int0", "depth": -0.003684292507669666, "conv1": -0.00101387, "conv2": 0.0549668, "en1": -751.25385152, "en2": -751.27856731, "defecttype": "interstitial", "extension_factor": 2.5563742475925726, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 81061067282c5d115547b4bfe4b16db4
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Mn_ads0", "host": "Nb2CO2", "dopant": "Mn", "site": "ads0", "depth": 1.8205616488519298, "conv1": -0.00174844, "conv2": -1.0599e-05, "en1": -774.30367239, "en2": -774.30201391, "defecttype": "adsorbate", "extension_factor": 1.0025678191963556, "supercell": 441, "dopant_chemical_potential": -8.9133661725, "eform": 2.3413529324999534, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 37351d10be7b58015f62e60c16a4f4c1
username: fafb
key_value_pairs:
  {"name": "C2H2_Ta_ads0", "host": "C2H2", "dopant": "Ta", "site": "ads0", "depth": 2.580676440701511, "conv1": -0.000535618, "conv2": 4.86817e-05, "en1": -412.54446585, "en2": -412.5528417, "defecttype": "adsorbate", "extension_factor": 1.0046973622297826, "supercell": 441, "dopant_chemical_potential": -11.81970551, "eform": 8.38804751000003, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 11465a95f5f898238b99cbb4d80eb777
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Lu_int3", "host": "Bi2I6", "dopant": "Lu", "site": "int3", "depth": 0.4536873894752841, "conv1": -0.0120573, "conv2": -0.00519184, "en1": -87.85602574, "en2": -87.93811002, "defecttype": "interstitial", "extension_factor": 1.2063188290064597, "supercell": 221, "dopant_chemical_potential": -4.452474715, "eform": -0.0775026449999893, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": true}


unique_id: 25fd6799c1e61d76946ba209c5133d38
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ta_ads2", "host": "Ti2CO2", "dopant": "Ta", "site": "ads2", "depth": 2.34037016117766, "conv1": 0.00306537, "conv2": 0.0323232, "en1": -723.12673975, "en2": -723.27345685, "defecttype": "adsorbate", "extension_factor": 1.3433233476773123, "supercell": 441, "dopant_chemical_potential": -11.81970551, "eform": -165.50844280999996, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 6529a7ec21b0be00f12b073b5f7866e0
username: fafb
key_value_pairs:
  {"name": "C2H2_W_int0", "host": "C2H2", "dopant": "W", "site": "int0", "depth": 0.07843553090666192, "conv1": 0.0194717999999999, "conv2": -0.372676, "en1": -365.05593983, "en2": -384.25779516, "defecttype": "interstitial", "extension_factor": 1.092589947535607, "supercell": 441, "dopant_chemical_potential": -12.932701305, "eform": 37.796089845000026, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: e4bbf83ba6d800944030b776c6583d70
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ta_ads0", "host": "Mo2CO2", "dopant": "Ta", "site": "ads0", "depth": 1.7359215429464967, "conv1": 0.0308113, "conv2": -0.0955931, "en1": -736.49871319, "en2": -736.61776599, "defecttype": "adsorbate", "extension_factor": 0.9709551239860869, "supercell": 441, "dopant_chemical_potential": -11.81970551, "eform": 4.52436986000003, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 4dbbf370d1f0a3ca915ea30faa6c8a24
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Be_int1", "host": "Mo2CO2", "dopant": "Be", "site": "int1", "depth": 0.41438645074886254, "conv1": -0.0796178999999999, "conv2": -0.0126137, "en1": -734.10720757, "en2": -734.88236427, "defecttype": "interstitial", "extension_factor": 1.1285572407518336, "supercell": 441, "dopant_chemical_potential": -3.758531975, "eform": -1.8014019550000566, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: c52990c3c9fcc63660ae7ff36aa42af5
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Gd_ads1", "host": "Mo2CO2", "dopant": "Gd", "site": "ads1", "depth": 1.58660448862289, "conv1": -0.424085, "conv2": -0.0286565, "en1": -737.26126952, "en2": -738.86013943, "defecttype": "adsorbate", "extension_factor": 0.917831924267382, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 9f672a07b764a22b0d298905fba1fe22
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Be_ads1", "host": "Nb4C3", "dopant": "Be", "site": "ads1", "depth": 1.48028945283032, "conv1": -0.00471173, "conv2": -0.000100191, "en1": -1127.44677292, "en2": -1127.42377884, "defecttype": "adsorbate", "extension_factor": 0.9789078348011612, "supercell": 441, "dopant_chemical_potential": -3.758531975, "eform": 1.5327205149998409, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 8, "converged": true}


unique_id: eb0535618993dc789fe1dfe406656126
username: fafb
key_value_pairs:
  {"name": "C2H2_Gd_ads1", "host": "C2H2", "dopant": "Gd", "site": "ads1", "depth": 2.596193016487495, "conv1": 0.00363417, "conv2": -0.0409149, "en1": -409.45533031, "en2": -409.55396333, "defecttype": "adsorbate", "extension_factor": 1.0846128931214252, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: be3d60c3056c4fe47c95057daa70ba7b
username: fafb
key_value_pairs:
  {"name": "C2H2_Be_int1", "host": "C2H2", "dopant": "Be", "site": "int1", "depth": -1.7262313888890117, "conv1": -0.30249, "conv2": -0.00169831, "en1": -408.47270756, "en2": -409.18043405, "defecttype": "adsorbate", "extension_factor": 1.4121345972743071, "supercell": 441, "dopant_chemical_potential": -3.758531975, "eform": 3.6992816250000433, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 9f697086436ca21e9a2ac1be32503677
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Li_ads1", "host": "Bi2I6", "dopant": "Li", "site": "ads1", "depth": 0.5493972302424199, "conv1": -0.250374, "conv2": -0.187743, "en1": -88.65104434, "en2": -88.4136413, "defecttype": "interstitial", "extension_factor": 1.041969169122814, "supercell": 221, "dopant_chemical_potential": -1.90645214, "eform": -3.099056499999988, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 1431154064124551a5c390a311a63187
username: fafb
key_value_pairs:
  {"name": "C2H2_K_ads2", "host": "C2H2", "dopant": "K", "site": "ads2", "depth": 2.8380655804125157, "conv1": -0.00461285, "conv2": -0.00100984, "en1": -409.37971848, "en2": -409.42231461, "defecttype": "adsorbate", "extension_factor": 1.1331189017598695, "supercell": 441, "dopant_chemical_potential": -1.04398594, "eform": 0.7428550300000165, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: fd4ad42c08e974d5c089656f5a34623e
username: fafb
key_value_pairs:
  {"name": "BiITe_H_int2", "host": "BiITe", "dopant": "H", "site": "int2", "depth": 0.5581010506089239, "conv1": 0.4107949999999999, "conv2": -0.832564, "en1": -64.95964184, "en2": -65.79411657, "defecttype": "interstitial", "extension_factor": 1.0945736521681872, "supercell": 331, "dopant_chemical_potential": -3.3953663975, "eform": 25.1669421875, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: d807efb32d16ef97b809bb05c03faaa5
username: fafb
key_value_pairs:
  {"name": "BiITe_Zr_ads3", "host": "BiITe", "dopant": "Zr", "site": "ads3", "depth": -2.25948051154197, "conv1": 1.28976, "conv2": 0.687804, "en1": -93.13228722, "en2": -92.72108567, "defecttype": "adsorbate", "extension_factor": 0.9791896804011164, "supercell": 331, "dopant_chemical_potential": -8.521698665, "eform": 3.3663053550000064, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 2789782daa6339d18ae5b93d4d97952a
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Mo_ads2", "host": "Nb2CO2", "dopant": "Mo", "site": "ads2", "depth": 1.568945170252284, "conv1": -0.0125477, "conv2": -0.00177061, "en1": -773.88504724, "en2": -773.99471127, "defecttype": "adsorbate", "extension_factor": 0.982879363896898, "supercell": 441, "dopant_chemical_potential": -10.90733766, "eform": 4.642627059999942, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: a5813d2828dcf40a013d5d170673b005
username: fafb
key_value_pairs:
  {"name": "As2_Gd_ads0", "host": "As2", "dopant": "Gd", "site": "ads0", "depth": 4.525222235311792, "conv1": 0.0801952, "conv2": 0.2617489999999999, "en1": -81.28120397, "en2": -81.57764201, "defecttype": "adsorbate", "extension_factor": 0.9080272237870278, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 4315ad70f0e91039ee61563a5dd451be
username: fafb
key_value_pairs:
  {"name": "As2_Be_int0", "host": "As2", "dopant": "Be", "site": "int0", "depth": 3.8386213474022965e-05, "conv1": -0.000885966, "conv2": -0.00108235, "en1": -81.07566831, "en2": -80.75810134, "defecttype": "interstitial", "extension_factor": 3.5425121823500567, "supercell": 331, "dopant_chemical_potential": -3.758531975, "eform": 2.6222340150000067, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 5edac46fe2f33bd6a355806042426c1b
username: fafb
key_value_pairs:
  {"name": "As2_Ta_ads1", "host": "As2", "dopant": "Ta", "site": "ads1", "depth": 3.055392513915106, "conv1": -0.0367597, "conv2": -0.063888, "en1": -86.50096122, "en2": -86.67307074, "defecttype": "adsorbate", "extension_factor": 0.8401206359812847, "supercell": 331, "dopant_chemical_potential": -11.81970551, "eform": 4.768438150000003, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: c28fa1e503c180e3f99c00451235a0d9
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Mg_ads0", "host": "Ti2CO2", "dopant": "Mg", "site": "ads0", "depth": 1.8258473539435398, "conv1": -0.00491931, "conv2": 6.35779e-05, "en1": -720.28843427, "en2": -720.30204597, "defecttype": "adsorbate", "extension_factor": 0.9946897232331412, "supercell": 441, "dopant_chemical_potential": -1.502700195, "eform": -172.85403724499997, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: a594840cc00f5ff9a312c59e457ce8d3
username: fafb
key_value_pairs:
  {"name": "C2H2_Mg_ads2", "host": "C2H2", "dopant": "Mg", "site": "ads2", "depth": 2.9669687627060326, "conv1": -0.00253767, "conv2": -0.00233645, "en1": -409.14854283, "en2": -409.15578866, "defecttype": "adsorbate", "extension_factor": 1.5231277500889864, "supercell": 441, "dopant_chemical_potential": -1.502700195, "eform": 1.4680952350000327, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: fb6ba5f9d1343f78cebe2444d7fab583
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Pr_ads1", "host": "Bi2I6", "dopant": "Pr", "site": "ads1", "depth": 1.767567916149401, "conv1": -0.243519, "conv2": 0.290604, "en1": -94.0919854, "en2": -93.84594225, "defecttype": "adsorbate", "extension_factor": 0.9710986516159356, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 23571152906f58e3b5ef8794e3cc9d44
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Hf_int0", "host": "Ti2CO2", "dopant": "Hf", "site": "int0", "depth": -0.18834153995726172, "conv1": 0.0140687, "conv2": 0.000217653, "en1": -723.62227373, "en2": -723.70047754, "defecttype": "interstitial", "extension_factor": 1.4228018064848562, "supercell": 441, "dopant_chemical_potential": -9.92359994, "eform": -167.83156906999992, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 39d2733f09a316848b5a997c91f7c8b8
username: fafb
key_value_pairs:
  {"name": "C2H2_Hf_int2", "host": "C2H2", "dopant": "Hf", "site": "int2", "depth": 2.828885014148517, "conv1": -0.0252306, "conv2": -0.0133722, "en1": -338.55795819, "en2": -402.03561993, "defecttype": "adsorbate", "extension_factor": 2.929233267680348, "supercell": 441, "dopant_chemical_potential": -9.92359994, "eform": 17.009163710000028, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 4e13e05cfab5dafede97f58c8812edc8
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Hf_ads2", "host": "Nb4C3", "dopant": "Hf", "site": "ads2", "depth": 1.5708528157834956, "conv1": -0.00118837, "conv2": -1.36058, "en1": -1133.55564967, "en2": -1104.02919399, "defecttype": "adsorbate", "extension_factor": 0.9370954038465956, "supercell": 441, "dopant_chemical_potential": -9.92359994, "eform": 31.09237332999984, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: e9773d0815a79a02de5e4b3d01384a14
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Mg_ads2", "host": "Mo2CO2", "dopant": "Mg", "site": "ads2", "depth": 1.445016149856638, "conv1": -0.00548245, "conv2": 0.0111948999999999, "en1": -732.91233315, "en2": -732.94703243, "defecttype": "adsorbate", "extension_factor": 0.9917731230593176, "supercell": 441, "dopant_chemical_potential": -1.502700195, "eform": -2.121901895000053, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 28bd98a36e118a597d1f73287d30f6ab
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ge_ads1", "host": "Ti2CO2", "dopant": "Ge", "site": "ads1", "depth": 1.5725614912205388, "conv1": -0.00317642, "conv2": -0.000495608, "en1": -723.0785682999999, "en2": -723.10488029, "defecttype": "adsorbate", "extension_factor": 0.9649421128189672, "supercell": 441, "dopant_chemical_potential": -4.507869405, "eform": -172.6517023549999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 9550c4c177baa0d370cb093b7f42d8cc
username: fafb
key_value_pairs:
  {"name": "C2H2_Ni_ads1", "host": "C2H2", "dopant": "Ni", "site": "ads1", "depth": 1.4602992612180221, "conv1": -0.00163999, "conv2": 2.6538200000000003e-05, "en1": -409.89647143, "en2": -409.90822085, "defecttype": "adsorbate", "extension_factor": 1.0417433931078366, "supercell": 441, "dopant_chemical_potential": -5.469610195, "eform": 4.682573044999996, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 5b3b6e865dbaed7e8f67a67de4e41115
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ni_ads1", "host": "Mo2CO2", "dopant": "Ni", "site": "ads1", "depth": 1.469280588458424, "conv1": -0.00698683, "conv2": 0.0281862, "en1": -732.69911851, "en2": -733.01074842, "defecttype": "adsorbate", "extension_factor": 0.9540961998336478, "supercell": 441, "dopant_chemical_potential": -5.469610195, "eform": 1.781292114999955, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: ca3154be48e1667751b1b86ed5e91326
username: fafb
key_value_pairs:
  {"name": "C2H2_V_int2", "host": "C2H2", "dopant": "V", "site": "int2", "depth": 2.289056102208139, "conv1": -0.0622307, "conv2": -0.0717104, "en1": -404.16182823, "en2": -404.48357498, "defecttype": "adsorbate", "extension_factor": 1.6449041893376508, "supercell": 441, "dopant_chemical_potential": -8.99443121, "eform": 13.632039930000005, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: 50f1fb9aa097c857134f1cec06ad4ded
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ir_ads2", "host": "Bi2I6", "dopant": "Ir", "site": "ads2", "depth": 1.2840341259973904, "conv1": 0.6250939999999999, "conv2": -0.105338, "en1": -91.3743336, "en2": -91.67927265, "defecttype": "adsorbate", "extension_factor": 0.973823244862184, "supercell": 221, "dopant_chemical_potential": -8.8569808225, "eform": 0.585840832500006, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 5711c5dbf6d16aaf9eeff1f812ad9931
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ce_ads0", "host": "Nb2CO2", "dopant": "Ce", "site": "ads0", "depth": 1.8198298843413327, "conv1": 0.105096, "conv2": -0.0780866, "en1": -773.08514601, "en2": -773.23027007, "defecttype": "adsorbate", "extension_factor": 0.9536293332967598, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: b60a5d75b1ddc4dec969621a09f3a0fa
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Sn_ads2", "host": "Nb2CO2", "dopant": "Sn", "site": "ads2", "depth": 1.6357035798957176, "conv1": -6.74883, "conv2": -3.11596, "en1": -779.87370439, "en2": -777.2154313999999, "defecttype": "adsorbate", "extension_factor": 1.0536181184542148, "supercell": 441, "dopant_chemical_potential": -3.846099155, "eform": -5.639331575000075, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: ebdca0a391f1094aa7f4f04b43d91160
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Rh_ads2", "host": "Nb4C3", "dopant": "Rh", "site": "ads2", "depth": 1.4911042891386392, "conv1": -0.00363097, "conv2": -3.4423e-05, "en1": -1132.4558957, "en2": -1132.45319057, "defecttype": "adsorbate", "extension_factor": 0.9483850884817148, "supercell": 441, "dopant_chemical_potential": -7.24930329, "eform": -0.0059199000001513, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: ce1123133793d2c64bf37e276d8a59d1
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Rh_int0", "host": "Ti2CO2", "dopant": "Rh", "site": "int0", "depth": -0.015416142327458244, "conv1": -0.00296218, "conv2": 0.0008088139999999, "en1": -717.90956939, "en2": -717.93399455, "defecttype": "interstitial", "extension_factor": 1.4397264754153214, "supercell": 441, "dopant_chemical_potential": -7.24930329, "eform": -164.7393827299999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 7f7c1e343d9d8356dfd87c8412932a2c
username: fafb
key_value_pairs:
  {"name": "As2_In_ads2", "host": "As2", "dopant": "In", "site": "ads2", "depth": 3.5397418400286336, "conv1": -0.107891, "conv2": -0.944833, "en1": -82.95172102, "en2": -84.08230245, "defecttype": "adsorbate", "extension_factor": 1.1535292988388854, "supercell": 331, "dopant_chemical_potential": -2.5362335, "eform": -1.924265569999997, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: ba7fa6a28c0c39600acec69902f37b3d
username: fafb
key_value_pairs:
  {"name": "C2H2_Rh_int2", "host": "C2H2", "dopant": "Rh", "site": "int2", "depth": 0.17547254951277577, "conv1": -11.9447, "conv2": -2.18794, "en1": -88.02881724, "en2": -351.03959291, "defecttype": "interstitial", "extension_factor": 5.910499299697044, "supercell": 441, "dopant_chemical_potential": -7.24930329, "eform": 65.33089408000001, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: fa1427a9b2d007b8c251fbeaa90a3769
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Os_int4", "host": "Bi2I6", "dopant": "Os", "site": "int4", "depth": 0.0008108666480166347, "conv1": 0.37844, "conv2": 0.86615, "en1": -93.16580803, "en2": -95.31957741, "defecttype": "interstitial", "extension_factor": 1.023355533841004, "supercell": 221, "dopant_chemical_potential": -11.25578988, "eform": -0.6556548699999869, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: acd4ccae2aa0c53c11f60472f5de69e1
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ru_ads2", "host": "Mo2CO2", "dopant": "Ru", "site": "ads2", "depth": 1.360476320657316, "conv1": -0.0339319, "conv2": 0.00663125, "en1": -735.09800798, "en2": -736.67390387, "defecttype": "adsorbate", "extension_factor": 0.9621072294067669, "supercell": 441, "dopant_chemical_potential": -9.241992205, "eform": 1.89051867499998, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 5ac5eb874d050f4ad25fd7a9527b8233
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ru_ads0", "host": "Ti2CO2", "dopant": "Ru", "site": "ads0", "depth": 1.8330170148042366, "conv1": -0.00428382, "conv2": -0.00503562, "en1": -723.00673205, "en2": -723.04313057, "defecttype": "adsorbate", "extension_factor": 0.9853119312158232, "supercell": 441, "dopant_chemical_potential": -9.241992205, "eform": -167.85582983499995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": -2, "converged": true}


unique_id: b8faf54feeae67deb5fbc05d952c48cd
username: fafb
key_value_pairs:
  {"name": "C2H2_Ru_ads2", "host": "C2H2", "dopant": "Ru", "site": "ads2", "depth": 1.7994253992839413, "conv1": -0.00222312, "conv2": -2.57789e-05, "en1": -411.62265162, "en2": -411.62798423, "defecttype": "adsorbate", "extension_factor": 1.0377235382715804, "supercell": 441, "dopant_chemical_potential": -9.241992205, "eform": 6.735191675000037, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 20e1153c11a60edea7d42afce60389bc
username: fafb
key_value_pairs:
  {"name": "BiITe_O_int1", "host": "BiITe", "dopant": "O", "site": "int1", "depth": 0.21263163696191797, "conv1": -0.825434, "conv2": 0.677692, "en1": -93.94240595, "en2": -93.65350045, "defecttype": "interstitial", "extension_factor": 1.0952473206381823, "supercell": 331, "dopant_chemical_potential": -4.953416425, "eform": -1.1343916649999954, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 12f059a40ed4a09f5ee625f0fda1abda
username: fafb
key_value_pairs:
  {"name": "BiITe_Te_int1", "host": "BiITe", "dopant": "Te", "site": "int1", "depth": 0.0302428361657744, "conv1": 0.6059979999999999, "conv2": -0.0944796, "en1": -89.70261035, "en2": -89.57650042, "defecttype": "interstitial", "extension_factor": 1.280621644304328, "supercell": 331, "dopant_chemical_potential": -3.14365439, "eform": 1.1328463299999978, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 1ab7c9c3ac9a0674547e904bff816d9f
username: fafb
key_value_pairs:
  {"name": "C2H2_Al_int1", "host": "C2H2", "dopant": "Al", "site": "int1", "depth": -2.0146979301672863, "conv1": -0.0483808, "conv2": 0.0212779, "en1": -398.64831707, "en2": -398.72897826, "defecttype": "adsorbate", "extension_factor": 2.0724865924748364, "supercell": 441, "dopant_chemical_potential": -3.7374191225, "eform": 14.129624562499998, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 7180171b1e5d06bfed7e77fe2a588fa0
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Pt_int1", "host": "Ti2CO2", "dopant": "Pt", "site": "int1", "depth": 0.25420508980155304, "conv1": -0.255969, "conv2": -0.0544936, "en1": -701.35908368, "en2": -706.73664843, "defecttype": "interstitial", "extension_factor": 1.48030194944689, "supercell": 441, "dopant_chemical_potential": -6.1156370275, "eform": -154.6757028724999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": -2, "converged": false}


unique_id: b5cb40ba5bb2a54851fd6fbd5bb9e1fd
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Al_ads1", "host": "Nb4C3", "dopant": "Al", "site": "ads1", "depth": 1.570704669927666, "conv1": -0.00373828, "conv2": -0.00025931, "en1": -1128.48679119, "en2": -1128.48877822, "defecttype": "adsorbate", "extension_factor": 0.9828513026675356, "supercell": 441, "dopant_chemical_potential": -3.7374191225, "eform": 0.4466082824998234, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 6541f5cd7161634ceba64924720ef760
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_F_int1", "host": "Ti2CO2", "dopant": "F", "site": "int1", "depth": 0.3607006215822987, "conv1": -0.0228909, "conv2": 0.0108725, "en1": -718.76452517, "en2": -718.76227603, "defecttype": "interstitial", "extension_factor": 1.0788978955947752, "supercell": 441, "dopant_chemical_potential": -1.8299670325, "eform": -170.9870004674999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 6378cabcfc776bf200740f82eaabd251
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Al_int1", "host": "Mo2CO2", "dopant": "Al", "site": "int1", "depth": 0.007565904832715597, "conv1": -4.698580000000001, "conv2": -0.6785909999999999, "en1": -556.37584664, "en2": -612.67741375, "defecttype": "interstitial", "extension_factor": 18.643444829220268, "supercell": 441, "dopant_chemical_potential": -3.7374191225, "eform": 120.38243571249996, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: db3032f0d074ee60476234fb215bb382
username: fafb
key_value_pairs:
  {"name": "CNb2O2_N_ads1", "host": "Nb2CO2", "dopant": "N", "site": "ads1", "depth": 1.4728972345665914, "conv1": -0.168953, "conv2": -0.10295, "en1": -772.08959525, "en2": -773.23848837, "defecttype": "adsorbate", "extension_factor": 1.0632866770518563, "supercell": 441, "dopant_chemical_potential": -8.34141351, "eform": 2.8329258099999546, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 9ffbac147d5b85d411152ca14e186db8
username: fafb
key_value_pairs:
  {"name": "BiITe_Ga_int2", "host": "BiITe", "dopant": "Ga", "site": "int2", "depth": 0.27876965515856833, "conv1": -1.99907, "conv2": -0.3290909999999999, "en1": -88.2093336, "en2": -90.38996995, "defecttype": "interstitial", "extension_factor": 1.472408770499945, "supercell": 331, "dopant_chemical_potential": -2.92144759375, "eform": 0.0971700037500058, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 5f7cd5a3add0b43bd0883d093288c396
username: fafb
key_value_pairs:
  {"name": "Bi2I6_B_int2", "host": "Bi2I6", "dopant": "B", "site": "int2", "depth": -0.26309089110916895, "conv1": 0.467451, "conv2": -0.504139, "en1": -91.01063028, "en2": -92.09493266, "defecttype": "interstitial", "extension_factor": 1.038932530425207, "supercell": 221, "dopant_chemical_potential": -6.7059564875, "eform": -1.980843512499991, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: dd36f881c75fc42f9f275a595ed6ce25
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_In_ads1", "host": "Ti2CO2", "dopant": "In", "site": "ads1", "depth": 1.9236166066551748, "conv1": 2.01941, "conv2": -0.8812959999999999, "en1": -550.21081629, "en2": -554.82556841, "defecttype": "adsorbate", "extension_factor": 1.0232399178296658, "supercell": 441, "dopant_chemical_potential": -2.5362335, "eform": -6.344026379999926, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": -6, "converged": false}


unique_id: 4d148bf2fb28cd48edd780d5d68cfe52
username: fafb
key_value_pairs:
  {"name": "C3Nb4_P_int0", "host": "Nb4C3", "dopant": "P", "site": "int0", "depth": 0.0022191449721715006, "conv1": 0.00165294, "conv2": -0.00152772, "en1": -1121.04725441, "en2": -1121.05390474, "defecttype": "interstitial", "extension_factor": 1.0553092833558098, "supercell": 441, "dopant_chemical_potential": -5.37555892, "eform": 9.5196215599999, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 9d29b74a218ce3445a89e72796ca49e5
username: fafb
key_value_pairs:
  {"name": "C2H2_Cl_ads1", "host": "C2H2", "dopant": "Cl", "site": "ads1", "depth": 2.3636279895567958, "conv1": -0.0105398, "conv2": 9.19281e-06, "en1": -410.25174575, "en2": -410.33095561, "defecttype": "adsorbate", "extension_factor": 1.5424735539917904, "supercell": 441, "dopant_chemical_potential": -1.84984151, "eform": 0.6400696000000279, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: aadadf49c7b54cddae9b0746d6af7f02
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Cl_int1", "host": "Nb4C3", "dopant": "Cl", "site": "int1", "depth": -0.9004170462069849, "conv1": -0.780409, "conv2": -0.102052, "en1": -1105.49275405, "en2": -1120.3572612, "defecttype": "interstitial", "extension_factor": 1.4395568506929124, "supercell": 441, "dopant_chemical_potential": -1.84984151, "eform": 6.69054768999987, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: c5fef8cfd4cdab259b78e9bc90ccabe2
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Cl_ads1", "host": "Mo2CO2", "dopant": "Cl", "site": "ads1", "depth": 1.7322664192179287, "conv1": -0.0224407, "conv2": 0.0233207, "en1": -730.14367085, "en2": -730.03717421, "defecttype": "adsorbate", "extension_factor": 1.0892825935104682, "supercell": 441, "dopant_chemical_potential": -1.84984151, "eform": 1.1350976399999937, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 3ddadf6648f7d0a55308e54976431431
username: fafb
key_value_pairs:
  {"name": "BiITe_Cs_ads1", "host": "BiITe", "dopant": "Cs", "site": "ads1", "depth": 2.5975797103095903, "conv1": -0.0217583, "conv2": 0.435979, "en1": -91.16536422, "en2": -91.22003522, "defecttype": "adsorbate", "extension_factor": 0.9993584855326558, "supercell": 331, "dopant_chemical_potential": -0.847900625, "eform": -2.806442235, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": true}


unique_id: f09628825bafdb2be9631554c315906f
username: fafb
key_value_pairs:
  {"name": "Bi2I6_In_int3", "host": "Bi2I6", "dopant": "In", "site": "int3", "depth": 0.45521983900233065, "conv1": 0.278346, "conv2": 1.53132, "en1": -89.67221376, "en2": -90.07543223, "defecttype": "interstitial", "extension_factor": 1.0921449070713642, "supercell": 221, "dopant_chemical_potential": -2.5362335, "eform": -4.1310660699999975, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 31a857b58c108cef6b8cd9ded5cc99d9
username: fafb
key_value_pairs:
  {"name": "BiITe_N_int0", "host": "BiITe", "dopant": "N", "site": "int0", "depth": -0.41819063473425117, "conv1": -1.5189, "conv2": -0.937657, "en1": -93.24309612, "en2": -93.13294776, "defecttype": "interstitial", "extension_factor": 1.1890612074727127, "supercell": 331, "dopant_chemical_potential": -8.34141351, "eform": 2.7741581100000072, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: f2790a2cdfe5fb3c051002ca284d5777
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Cd_ads1", "host": "Nb2CO2", "dopant": "Cd", "site": "ads1", "depth": 2.0826138075814096, "conv1": -0.00348226, "conv2": -0.000192106, "en1": -767.69664913, "en2": -767.72704715, "defecttype": "adsorbate", "extension_factor": 1.1181186032466617, "supercell": 441, "dopant_chemical_potential": -0.76510757, "eform": 0.7680610900000054, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 24073804fb483a3b4acee903cf602514
username: fafb
key_value_pairs:
  {"name": "BiITe_S_ads0", "host": "BiITe", "dopant": "S", "site": "ads0", "depth": 2.1457646231529814, "conv1": -0.1779069999999999, "conv2": 0.167847, "en1": -91.46245167, "en2": -91.20937489, "defecttype": "adsorbate", "extension_factor": 0.991963096407357, "supercell": 331, "dopant_chemical_potential": -3.50545684, "eform": -0.1382256900000067, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 2, "converged": false}


unique_id: d84d31ab766491d309b797e588cc8012
username: fafb
key_value_pairs:
  {"name": "C2H2_P_int0", "host": "C2H2", "dopant": "P", "site": "int0", "depth": 0.07682875033363161, "conv1": 0.176586, "conv2": -0.0294479, "en1": -400.29987289, "en2": -404.01811324, "defecttype": "interstitial", "extension_factor": 1.3624708797508454, "supercell": 441, "dopant_chemical_potential": -5.37555892, "eform": 10.478629380000026, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 59561e4b7944920f9e7efa2bba736f8a
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Al_ads1", "host": "Bi2I6", "dopant": "Al", "site": "ads1", "depth": 0.8498351099249074, "conv1": 0.0848708, "conv2": 0.439838, "en1": -90.63278363, "en2": -89.93709021, "defecttype": "interstitial", "extension_factor": 1.07062430319615, "supercell": 221, "dopant_chemical_potential": -3.7374191225, "eform": -2.791538427499987, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: c98f716cce1f836bb248a179847f8f4f
username: fafb
key_value_pairs:
  {"name": "BiITe_As_int2", "host": "BiITe", "dopant": "As", "site": "int2", "depth": 0.07258957551661828, "conv1": -0.106103, "conv2": 0.8979860000000001, "en1": -87.07750426, "en2": -88.0902127, "defecttype": "interstitial", "extension_factor": 1.7663944148259716, "supercell": 331, "dopant_chemical_potential": -4.681127165, "eform": 4.156606825000004, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: a42ba9bafba43770e6a2dea8b39c9c7e
username: fafb
key_value_pairs:
  {"name": "BiITe_Ba_ads3", "host": "BiITe", "dopant": "Ba", "site": "ads3", "depth": -2.5783579584912744, "conv1": 0.318446, "conv2": -1.50931, "en1": -91.97610752, "en2": -93.90626505, "defecttype": "adsorbate", "extension_factor": 0.9859496508180112, "supercell": 331, "dopant_chemical_potential": -1.90654936, "eform": -4.434023330000001, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 5a93e787e66ac545b2c8657e60246b1b
username: fafb
key_value_pairs:
  {"name": "Bi2I6_C_int3", "host": "Bi2I6", "dopant": "C", "site": "int3", "depth": 0.5191828204439456, "conv1": -0.698933, "conv2": -1.97421, "en1": -90.07425351, "en2": -91.31901334, "defecttype": "interstitial", "extension_factor": 1.031748337839838, "supercell": 221, "dopant_chemical_potential": -9.2282470075, "eform": 1.3173663275000091, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 17e41e5360aed83245d274dfb5074e24
username: fafb
key_value_pairs:
  {"name": "BiITe_Cr_ads3", "host": "BiITe", "dopant": "Cr", "site": "ads3", "depth": -2.2522624743677517, "conv1": -0.2821, "conv2": 0.327004, "en1": -95.15027284, "en2": -94.31477896, "defecttype": "adsorbate", "extension_factor": 0.9945427487247122, "supercell": 331, "dopant_chemical_potential": -9.512811205, "eform": 2.763724605000002, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 4, "converged": false}


unique_id: 1f339f4529f39b32be6339d4fd67f4c9
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ru_int2", "host": "Bi2I6", "dopant": "Ru", "site": "int2", "depth": -0.2198826398003005, "conv1": 1.33597, "conv2": -1.60936, "en1": -91.69650645, "en2": -93.61979107, "defecttype": "interstitial", "extension_factor": 1.040319098185872, "supercell": 221, "dopant_chemical_potential": -9.241992205, "eform": -0.9696662049999976, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 3, "converged": false}


unique_id: d56f0789dc9f30d471f535c575ade355
username: fafb
key_value_pairs:
  {"name": "CNb2O2_O_ads0", "host": "Nb2CO2", "dopant": "O", "site": "ads0", "depth": 0.5905886686902457, "conv1": -0.00408763, "conv2": 0.000568883, "en1": -770.08573858, "en2": -770.08254188, "defecttype": "interstitial", "extension_factor": 1.0086503742749775, "supercell": 441, "dopant_chemical_potential": -4.953416425, "eform": 2.6008752149999737, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: dc47374480be3f50ce606df36ad22464
username: fafb
key_value_pairs:
  {"name": "BiITe_Co_int3", "host": "BiITe", "dopant": "Co", "site": "int3", "depth": 0.4840237439169973, "conv1": 0.82552, "conv2": 0.10972, "en1": -94.97270665, "en2": -96.10856383, "defecttype": "interstitial", "extension_factor": 1.0499471019043287, "supercell": 331, "dopant_chemical_potential": -7.035318725, "eform": -1.5075527449999946, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 3, "converged": false}


unique_id: fa4c61991b3926c679fac7b03614cc64
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Rh_ads2", "host": "Bi2I6", "dopant": "Rh", "site": "ads2", "depth": 1.3910537673297436, "conv1": 0.348376, "conv2": 0.571915, "en1": -90.0943058, "en2": -90.77817587, "defecttype": "adsorbate", "extension_factor": 0.9835383327370368, "supercell": 221, "dopant_chemical_potential": -7.24930329, "eform": -0.1207399199999912, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: c6e13f06c4f5189db44ab171bdfa0883
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ir_ads2", "host": "Nb4C3", "dopant": "Ir", "site": "ads2", "depth": 1.4860678131944591, "conv1": -0.00156578, "conv2": -4.13758e-05, "en1": -1133.91598491, "en2": -1133.91271841, "defecttype": "adsorbate", "extension_factor": 0.9474318926039343, "supercell": 441, "dopant_chemical_potential": -8.8569808225, "eform": 0.1422297924998847, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 66bab3ea62ae666a57a7400108c2de9c
username: fafb
key_value_pairs:
  {"name": "As2_Cl_ads0", "host": "As2", "dopant": "Cl", "site": "ads0", "depth": 4.275872037205288, "conv1": -0.000615429, "conv2": -0.000126424, "en1": -81.73695579, "en2": -81.8061891, "defecttype": "adsorbate", "extension_factor": 0.9899180509845544, "supercell": 331, "dopant_chemical_potential": -1.84984151, "eform": -0.3345442099999945, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: f3d1162f4b3b6b99c1b14894ebe98596
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ir_int0", "host": "Ti2CO2", "dopant": "Ir", "site": "int0", "depth": 0.08974025854101916, "conv1": -0.00352733, "conv2": 0.0462298, "en1": -718.82829678, "en2": -718.87434311, "defecttype": "interstitial", "extension_factor": 1.4400906742103563, "supercell": 441, "dopant_chemical_potential": -8.8569808225, "eform": -164.07205375750004, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": -1, "converged": true}


unique_id: 2857b7ddf518549a17251fa1c45ae869
username: fafb
key_value_pairs:
  {"name": "C2H2_Ir_int2", "host": "C2H2", "dopant": "Ir", "site": "int2", "depth": 2.878079109972322, "conv1": -0.316488, "conv2": -0.104798, "en1": -397.33163687, "en2": -398.3528243, "defecttype": "adsorbate", "extension_factor": 2.9782708509278057, "supercell": 441, "dopant_chemical_potential": -8.8569808225, "eform": 19.625340222500007, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: 6a5c587caf1db4e7f12d997a093554dc
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ge_int3", "host": "Bi2I6", "dopant": "Ge", "site": "int3", "depth": 0.48731647574047143, "conv1": -0.160041, "conv2": -0.2415739999999999, "en1": -87.36676012, "en2": -87.86461971, "defecttype": "interstitial", "extension_factor": 1.0782094053284696, "supercell": 221, "dopant_chemical_potential": -4.507869405, "eform": 0.0513823550000074, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: b7ba12f6ad4778c9df909ddf18d10ebc
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Mg_int2", "host": "Bi2I6", "dopant": "Mg", "site": "int2", "depth": -0.21532268833928234, "conv1": -0.763919, "conv2": -0.112565, "en1": -89.50081955, "en2": -89.30189148, "defecttype": "interstitial", "extension_factor": 1.0386042262032114, "supercell": 221, "dopant_chemical_potential": -1.502700195, "eform": -4.391058624999988, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: c394361406cc43f483f0d725c1190f11
username: fafb
key_value_pairs:
  {"name": "C2H2_Pr_int1", "host": "C2H2", "dopant": "Pr", "site": "int1", "depth": -2.665655913344742, "conv1": -1.02431, "conv2": -0.530262, "en1": -382.31187431, "en2": -388.95434623, "defecttype": "adsorbate", "extension_factor": 4.011557408755977, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 43bf1aa30da00503ee0ad8d3cbd109aa
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Hf_ads2", "host": "Bi2I6", "dopant": "Hf", "site": "ads2", "depth": 1.51648626353099, "conv1": 0.286109, "conv2": -0.5750109999999999, "en1": -99.18693695, "en2": -99.17608931, "defecttype": "adsorbate", "extension_factor": 0.9442385672969144, "supercell": 221, "dopant_chemical_potential": -9.92359994, "eform": -5.844356709999987, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: 7f737bea9708e218f8a41252275ed93c
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Pr_int1", "host": "Mo2CO2", "dopant": "Pr", "site": "int1", "depth": 0.14243379275339413, "conv1": -1.09916, "conv2": 0.6381680000000001, "en1": -682.8117366, "en2": -690.02863604, "defecttype": "interstitial", "extension_factor": 3.1968267231874457, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 4b76eee277346a08e86f7306102123e5
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Pr_ads1", "host": "Nb4C3", "dopant": "Pr", "site": "ads1", "depth": 1.6749743576100735, "conv1": -0.00428343, "conv2": -0.0010266, "en1": -1129.92813219, "en2": -1129.94268903, "defecttype": "adsorbate", "extension_factor": 0.9300128358925492, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 706f80d93cdabb85d59661ddb9f16582
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Si_ads2", "host": "Nb2CO2", "dopant": "Si", "site": "ads2", "depth": 1.4462744194340944, "conv1": -0.00317067, "conv2": -9.81706e-05, "en1": -772.12509859, "en2": -772.12415877, "defecttype": "adsorbate", "extension_factor": 1.0324303085485202, "supercell": 441, "dopant_chemical_potential": -5.420370725, "eform": 1.0262126249999728, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: b17a67bf519879ab52e9a19ecb2f32d8
username: fafb
key_value_pairs:
  {"name": "BiITe_Au_int3", "host": "BiITe", "dopant": "Au", "site": "int3", "depth": 0.597545930007711, "conv1": -0.0940395, "conv2": 0.202618, "en1": -91.07642735, "en2": -91.74241477, "defecttype": "interstitial", "extension_factor": 1.0790297137681506, "supercell": 331, "dopant_chemical_potential": -3.2074311425, "eform": -0.9692912674999964, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: bd62151c2dd9fc894e85486a01538b07
username: fafb
key_value_pairs:
  {"name": "C3Nb4_K_ads2", "host": "Nb4C3", "dopant": "K", "site": "ads2", "depth": 1.844618024627876, "conv1": -0.00494344, "conv2": -0.000623663, "en1": -1127.10967246, "en2": -1127.11586152, "defecttype": "adsorbate", "extension_factor": 1.0013650581303717, "supercell": 441, "dopant_chemical_potential": -1.04398594, "eform": -0.8739082000000441, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: b3872eedab93e04eccd9f4b4a7718572
username: fafb
key_value_pairs:
  {"name": "As2_Lu_ads2", "host": "As2", "dopant": "Lu", "site": "ads2", "depth": 3.4081516732984722, "conv1": -0.0430199999999999, "conv2": 0.0134665, "en1": -83.05716117, "en2": -83.64167688, "defecttype": "adsorbate", "extension_factor": 0.8829231665423506, "supercell": 331, "dopant_chemical_potential": -4.452474715, "eform": 0.4326012149999974, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: d3ca4a82e99832827b72c8b000fb61c9
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Na_ads2", "host": "Nb2CO2", "dopant": "Na", "site": "ads2", "depth": 1.7467692921799698, "conv1": -4.52851, "conv2": 5.29124, "en1": -781.08963312, "en2": -774.12679936, "defecttype": "adsorbate", "extension_factor": 1.00990722155498, "supercell": 441, "dopant_chemical_potential": -1.3120441066666666, "eform": -5.084754583333302, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 26729116693be8c4344b4329b7b37ecb
username: fafb
key_value_pairs:
  {"name": "BiITe_Cu_ads0", "host": "BiITe", "dopant": "Cu", "site": "ads0", "depth": 2.189903005430362, "conv1": 0.350109, "conv2": -1.261, "en1": -91.31501538, "en2": -92.59755319, "defecttype": "adsorbate", "extension_factor": 0.9768820846973908, "supercell": 331, "dopant_chemical_potential": -3.7298232125, "eform": -1.3020376174999997, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: bf68fe99b1fa8d80cd87078405b2f660
username: fafb
key_value_pairs:
  {"name": "C2H2_Li_int1", "host": "C2H2", "dopant": "Li", "site": "int1", "depth": -1.5979159968344507, "conv1": -0.0106979, "conv2": -0.00815564, "en1": -409.24157584, "en2": -409.42557624, "defecttype": "adsorbate", "extension_factor": 1.3266526996203631, "supercell": 441, "dopant_chemical_potential": -1.90645214, "eform": 1.6020596000000191, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: b475a34a3c39d3fd24db3ecfdc730581
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Li_int1", "host": "Mo2CO2", "dopant": "Li", "site": "int1", "depth": 0.5510428827922152, "conv1": -0.0730996999999999, "conv2": -0.0218864, "en1": -729.39766147, "en2": -729.44750517, "defecttype": "interstitial", "extension_factor": 1.131834921172849, "supercell": 441, "dopant_chemical_potential": -1.90645214, "eform": 1.7813773099999832, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: b5df32311bda0bdcbb7b22dd0935e259
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Li_ads1", "host": "Nb4C3", "dopant": "Li", "site": "ads1", "depth": 1.6487083801095204, "conv1": -0.00215517, "conv2": -3.02734e-05, "en1": -1127.35062007, "en2": -1127.34821474, "defecttype": "adsorbate", "extension_factor": 1.0013535090515913, "supercell": 441, "dopant_chemical_potential": -1.90645214, "eform": -0.2437952200000939, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 6293af5d568fef0a25c3556553f47071
username: fafb
key_value_pairs:
  {"name": "CNb2O2_I_ads1", "host": "Nb2CO2", "dopant": "I", "site": "ads1", "depth": 1.9536432952182359, "conv1": -0.00721091, "conv2": -0.00210238, "en1": -768.10307857, "en2": -768.11083204, "defecttype": "adsorbate", "extension_factor": 1.114143249650698, "supercell": 441, "dopant_chemical_potential": -1.522929255, "eform": 1.14209788499999, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 82654e3dafcb81e61b514ab59aa7ee06
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Be_ads1", "host": "Bi2I6", "dopant": "Be", "site": "ads1", "depth": 0.8812792493373492, "conv1": -0.115424, "conv2": 0.0176856, "en1": -89.64625893, "en2": -90.13434124, "defecttype": "interstitial", "extension_factor": 1.0512916249842974, "supercell": 221, "dopant_chemical_potential": -3.758531975, "eform": -2.967676604999991, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: c76f21c2ee1d9f3eaf711e9af6a92520
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Lu_ads1", "host": "Ti2CO2", "dopant": "Lu", "site": "ads1", "depth": 1.543639795026831, "conv1": 4.128430000000001, "conv2": 2.90143, "en1": -704.71407177, "en2": -704.27127071, "defecttype": "adsorbate", "extension_factor": 0.8545509962947648, "supercell": 441, "dopant_chemical_potential": -4.452474715, "eform": -153.8734874649999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: d4d0992f8e75742ce615f9f0e596febb
username: fafb
key_value_pairs:
  {"name": "BiITe_Tc_int3", "host": "BiITe", "dopant": "Tc", "site": "int3", "depth": 0.4479647563303871, "conv1": -1.60235, "conv2": 1.82232, "en1": -99.90014834, "en2": -97.65981363, "defecttype": "interstitial", "extension_factor": 1.0628923157926895, "supercell": 331, "dopant_chemical_potential": -10.341723195, "eform": 0.2476019249999979, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": false}


unique_id: c64f46da3ae95429b99c2a7b564dfce1
username: fafb
key_value_pairs:
  {"name": "BiITe_Ag_ads4", "host": "BiITe", "dopant": "Ag", "site": "ads4", "depth": -1.7779222630791787, "conv1": -0.214781, "conv2": -0.8158810000000001, "en1": -90.53190914, "en2": -90.35737235, "defecttype": "adsorbate", "extension_factor": 0.9931421060581908, "supercell": 331, "dopant_chemical_potential": -2.7174974175, "eform": -0.0741825725000056, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: ae7b83eb75cd17539c38f91ce4aa67bf
username: fafb
key_value_pairs:
  {"name": "BiITe_Rb_ads5", "host": "BiITe", "dopant": "Rb", "site": "ads5", "depth": -2.2927252043169095, "conv1": 0.0484712, "conv2": -0.660795, "en1": -91.44691742, "en2": -91.95446023, "defecttype": "adsorbate", "extension_factor": 1.00359603293125, "supercell": 331, "dopant_chemical_potential": -0.933634225, "eform": -3.455133644999995, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": true}


unique_id: f470a5a85322cebbdbd52d9ddc5868d3
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Cr_int1", "host": "Nb2CO2", "dopant": "Cr", "site": "int1", "depth": 0.22196079613163716, "conv1": 0.0125099, "conv2": 0.00136659, "en1": -771.72252547, "en2": -771.74297348, "defecttype": "interstitial", "extension_factor": 1.0659371117620746, "supercell": 441, "dopant_chemical_potential": -9.512811205, "eform": 5.499838394999935, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 8093c26975500f0573b36d620d037ca1
username: fafb
key_value_pairs:
  {"name": "BiITe_Be_ads4", "host": "BiITe", "dopant": "Be", "site": "ads4", "depth": -1.1670679250659517, "conv1": 0.82644, "conv2": 0.179903, "en1": -91.49887432, "en2": -92.65476649, "defecttype": "adsorbate", "extension_factor": 0.9818594912262792, "supercell": 331, "dopant_chemical_potential": -3.758531975, "eform": -1.3305421550000005, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: bd81844d27737207cc472b8dc57f5651
username: fafb
key_value_pairs:
  {"name": "C2H2_Pb_ads0", "host": "C2H2", "dopant": "Pb", "site": "ads0", "depth": 2.63729087628805, "conv1": -0.00214692, "conv2": 0.000117778, "en1": -409.90482053, "en2": -409.89900581, "defecttype": "adsorbate", "extension_factor": 1.1174925407198808, "supercell": 441, "dopant_chemical_potential": -3.554778985, "eform": 2.776956875000012, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: f79720a63aa37fd2f385705982e945fc
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Pb_ads2", "host": "Ti2CO2", "dopant": "Pb", "site": "ads2", "depth": 1.6788021053019533, "conv1": 0.00101005, "conv2": -0.000112216, "en1": -722.61018192, "en2": -722.62067098, "defecttype": "adsorbate", "extension_factor": 1.0251398837674064, "supercell": 441, "dopant_chemical_potential": -3.554778985, "eform": -173.12058346499995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 6a166adad1828673aa2c9f743525f9ff
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_P_ads2", "host": "Ti2CO2", "dopant": "P", "site": "ads2", "depth": 1.5669032603902024, "conv1": -0.00330297, "conv2": -5.33272e-05, "en1": -719.65820328, "en2": -719.67309204, "defecttype": "adsorbate", "extension_factor": 1.028944939127859, "supercell": 441, "dopant_chemical_potential": -5.37555892, "eform": -168.35222459, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: b4e2ae4f8ac71be8a8c3dc060503235d
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Pb_ads0", "host": "Mo2CO2", "dopant": "Pb", "site": "ads0", "depth": 1.9701382914191765, "conv1": -2.23454, "conv2": 7.99198, "en1": -738.83609849, "en2": -738.30589661, "defecttype": "adsorbate", "extension_factor": 1.0260877554707728, "supercell": 441, "dopant_chemical_potential": -3.554778985, "eform": -5.4286872850000085, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 7aafa4ddc4e1750346fb6c47cb416572
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Rb_ads0", "host": "Bi2I6", "dopant": "Rb", "site": "ads0", "depth": 2.882470755218828, "conv1": 0.698257, "conv2": -0.387036, "en1": -87.10791462, "en2": -87.79614424, "defecttype": "adsorbate", "extension_factor": 0.9966549356752874, "supercell": 221, "dopant_chemical_potential": -0.933634225, "eform": -3.454377354999997, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 409c80d280add76346ca16315efffe14
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ag_ads1", "host": "Bi2I6", "dopant": "Ag", "site": "ads1", "depth": 1.19270131459048, "conv1": 0.35578, "conv2": 0.4265569999999999, "en1": -87.3743033, "en2": -87.19452125, "defecttype": "adsorbate", "extension_factor": 0.9766114244445, "supercell": 221, "dopant_chemical_potential": -2.7174974175, "eform": -1.068891172499987, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: c6e5dabecb126965cf0d4f57d2e522e6
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Co_ads1", "host": "Nb2CO2", "dopant": "Co", "site": "ads1", "depth": 1.4568340914315647, "conv1": -0.00298149, "conv2": -0.00326221, "en1": -771.90823332, "en2": -771.90099545, "defecttype": "adsorbate", "extension_factor": 0.9265907632480626, "supercell": 441, "dopant_chemical_potential": -7.035318725, "eform": 2.864323944999999, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": -3, "converged": true}


unique_id: 88e11b842fdec3925d74fa66dffb7c26
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Tm_int0", "host": "Nb4C3", "dopant": "Tm", "site": "int0", "depth": -0.0008018844183288527, "conv1": -0.0117289, "conv2": -3.05752e-05, "en1": -1115.23397895, "en2": -1115.24645231, "defecttype": "interstitial", "extension_factor": 1.5318124732496996, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: fca69817bf0a7264a17e2d4409585ebc
username: fafb
key_value_pairs:
  {"name": "BiITe_V_ads5", "host": "BiITe", "dopant": "V", "site": "ads5", "depth": -1.4388285370298879, "conv1": 0.8466799999999999, "conv2": -0.4301729999999999, "en1": -96.72660331, "en2": -97.41590213, "defecttype": "adsorbate", "extension_factor": 0.9617245901683992, "supercell": 331, "dopant_chemical_potential": -8.99443121, "eform": -0.8557785600000063, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 33622d8b48820659f3a102666c724e20
username: fafb
key_value_pairs:
  {"name": "CMo2O2_K_ads2", "host": "Mo2CO2", "dopant": "K", "site": "ads2", "depth": 1.9051095088808647, "conv1": -0.00480365, "conv2": -0.00227287, "en1": -733.02771311, "en2": -733.01288747, "defecttype": "adsorbate", "extension_factor": 1.009208913512169, "supercell": 441, "dopant_chemical_potential": -1.04398594, "eform": -2.646471190000028, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: fb6af98948831bc4f2b521cf2473892a
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Nd_ads1", "host": "Ti2CO2", "dopant": "Nd", "site": "ads1", "depth": 2.9768287397819755, "conv1": 0.0771152, "conv2": -0.000485884, "en1": -720.51872199, "en2": -720.5350788, "defecttype": "adsorbate", "extension_factor": 1.2661538552416205, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 2631886fb9981d2702ca4f9f0fddb168
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Bi_ads2", "host": "Bi2I6", "dopant": "Bi", "site": "ads2", "depth": 0.7568868450700029, "conv1": -0.397007, "conv2": 0.432613, "en1": -90.19419868, "en2": -89.90163319, "defecttype": "interstitial", "extension_factor": 1.0440239851695037, "supercell": 221, "dopant_chemical_potential": -3.8828783716666666, "eform": -2.610622158333325, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 2a4380655cafde10aecbe9e00693afd4
username: fafb
key_value_pairs:
  {"name": "As2_Tm_ads1", "host": "As2", "dopant": "Tm", "site": "ads1", "depth": 2.718118811747083, "conv1": -0.0221437999999999, "conv2": -0.000637898, "en1": -83.33412483, "en2": -83.28845098, "defecttype": "adsorbate", "extension_factor": 0.828857246486525, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 2071b65fc66646f62aa47ae9cdd9f800
username: fafb
key_value_pairs:
  {"name": "As2_Nd_ads2", "host": "As2", "dopant": "Nd", "site": "ads2", "depth": 2.851091886469071, "conv1": -0.0588712, "conv2": -0.0193252, "en1": -83.96464725, "en2": -83.87803148, "defecttype": "adsorbate", "extension_factor": 0.8448211196944558, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: ef40c050d1f34532345710eb625c1be6
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Y_int0", "host": "Nb2CO2", "dopant": "Y", "site": "int0", "depth": -0.049328402211078023, "conv1": -0.0807565, "conv2": -0.00133612, "en1": -755.76993752, "en2": -756.55088431, "defecttype": "interstitial", "extension_factor": 1.994279304545393, "supercell": 441, "dopant_chemical_potential": -6.42870606, "eform": 17.607822419999966, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 9, "converged": false}


unique_id: 8512db254b003d049b50309b26672d30
username: fafb
key_value_pairs:
  {"name": "BiITe_Sr_ads1", "host": "BiITe", "dopant": "Sr", "site": "ads1", "depth": 2.170583803493343, "conv1": -0.258679, "conv2": 0.818753, "en1": -92.70375969, "en2": -91.8866054, "defecttype": "adsorbate", "extension_factor": 0.9803986482467542, "supercell": 331, "dopant_chemical_potential": -1.6408387475, "eform": -2.6800742924999934, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 1524a354107d7cc2fd6cfa7b733586ac
username: fafb
key_value_pairs:
  {"name": "CMo2O2_W_int0", "host": "Mo2CO2", "dopant": "W", "site": "int0", "depth": -0.0742380864071603, "conv1": -0.2038839999999999, "conv2": 0.0155317999999999, "en1": -676.55262629, "en2": -713.67776807, "defecttype": "interstitial", "extension_factor": 3.53876850767533, "supercell": 441, "dopant_chemical_potential": -12.932701305, "eform": 28.57736357500003, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 7, "converged": false}


unique_id: 5f667eae3516791aed03c8e979807454
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Sm_int2", "host": "Bi2I6", "dopant": "Sm", "site": "int2", "depth": -0.1321917404976251, "conv1": -1.41556, "conv2": 0.872439, "en1": -95.69489188, "en2": -95.3619146, "defecttype": "interstitial", "extension_factor": 1.1036935586702008, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: da83d08b45f7c5237b288946ea893fc2
username: fafb
key_value_pairs:
  {"name": "CNb2O2_As_ads0", "host": "Nb2CO2", "dopant": "As", "site": "ads0", "depth": 1.7776938320015538, "conv1": -0.0025704, "conv2": -5.71361e-05, "en1": -769.99596016, "en2": -769.99669863, "defecttype": "adsorbate", "extension_factor": 1.0207415770413808, "supercell": 441, "dopant_chemical_potential": -4.681127165, "eform": 2.4144292050000127, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: f1adc7900c9b63529c6bc8f0bccc4f2f
username: fafb
key_value_pairs:
  {"name": "As2_Pb_ads1", "host": "As2", "dopant": "Pb", "site": "ads1", "depth": 3.3068996178868773, "conv1": -0.00245748, "conv2": -0.0645906999999999, "en1": -82.33831746, "en2": -82.43269122, "defecttype": "adsorbate", "extension_factor": 0.9787910832245476, "supercell": 331, "dopant_chemical_potential": -3.554778985, "eform": 0.7438911450000076, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 6c14b0d26810835813eda2f598d3a3d0
username: fafb
key_value_pairs:
  {"name": "BiITe_Cd_int3", "host": "BiITe", "dopant": "Cd", "site": "int3", "depth": 0.5883008707129598, "conv1": -0.361591, "conv2": 1.20092, "en1": -89.64634896, "en2": -88.64493297, "defecttype": "interstitial", "extension_factor": 1.0426706124028178, "supercell": 331, "dopant_chemical_potential": -0.76510757, "eform": -0.3141330399999994, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 4b0fca9ee7e0b1b728603c21cac13c90
username: fafb
key_value_pairs:
  {"name": "BiITe_Fe_ads3", "host": "BiITe", "dopant": "Fe", "site": "ads3", "depth": -2.174195589431359, "conv1": -0.370149, "conv2": 0.916127, "en1": -92.77115015, "en2": -92.17095523, "defecttype": "adsorbate", "extension_factor": 0.9908064614438592, "supercell": 331, "dopant_chemical_potential": -8.24112909, "eform": 3.635866219999995, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -3, "converged": false}


unique_id: f3763a6dac4c8511cc9baec2d13dc2a1
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Sb_ads2", "host": "Nb2CO2", "dopant": "Sb", "site": "ads2", "depth": 1.5783725374514004, "conv1": 0.00321675, "conv2": -0.000605187, "en1": -769.51298972, "en2": -769.52589889, "defecttype": "adsorbate", "extension_factor": 1.0407898016829626, "supercell": 441, "dopant_chemical_potential": -4.14761935, "eform": 2.3517211299999743, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 71cc7f904eddc87c87b6e91b5a638f61
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Nb_int1", "host": "Bi2I6", "dopant": "Nb", "site": "int1", "depth": 0.05282167452369068, "conv1": 5.44086, "conv2": 1.04408, "en1": -100.35681495, "en2": -99.74094844, "defecttype": "interstitial", "extension_factor": 1.202391853905346, "supercell": 221, "dopant_chemical_potential": -10.22726841, "eform": -6.1055473699999885, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: d1f80ebb0cb1ce129c7fafc737bcba36
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Br_int3", "host": "Bi2I6", "dopant": "Br", "site": "int3", "depth": 0.554922635809211, "conv1": -0.0616416999999999, "conv2": 0.481919, "en1": -84.68743954, "en2": -85.62049866, "defecttype": "interstitial", "extension_factor": 1.1197018287991292, "supercell": 221, "dopant_chemical_potential": -1.64240752625, "eform": -0.5699584737499888, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 2, "converged": false}


unique_id: de52d29a04b5e5880de532c22427f0a2
username: fafb
key_value_pairs:
  {"name": "BiITe_C_int1", "host": "BiITe", "dopant": "C", "site": "int1", "depth": 0.10872044643395815, "conv1": 0.864391, "conv2": 0.365065, "en1": -92.4250315, "en2": -92.60121802, "defecttype": "interstitial", "extension_factor": 1.0504561400010333, "supercell": 331, "dopant_chemical_potential": -9.2282470075, "eform": 4.192721347499996, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 479850e8e309473c3fe0f11da5d33062
username: fafb
key_value_pairs:
  {"name": "C2H2_Ca_ads0", "host": "C2H2", "dopant": "Ca", "site": "ads0", "depth": 2.811094413477001, "conv1": -0.0099741, "conv2": -0.00255245, "en1": -409.15461891, "en2": -409.1935067, "defecttype": "adsorbate", "extension_factor": 1.0810250313007406, "supercell": 441, "dopant_chemical_potential": -1.9296010675, "eform": 1.857278067500017, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 721d06927cea3d6bee031407d1f31791
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ca_ads2", "host": "Ti2CO2", "dopant": "Ca", "site": "ads2", "depth": 1.59956202545606, "conv1": -0.00406331, "conv2": -0.000516787, "en1": -723.97581819, "en2": -723.99551147, "defecttype": "adsorbate", "extension_factor": 0.9361576519586235, "supercell": 441, "dopant_chemical_potential": -1.9296010675, "eform": -176.12060187249998, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: ae06193800ad5d50469b23d0d7e146f6
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Pd_int2", "host": "Bi2I6", "dopant": "Pd", "site": "int2", "depth": -0.226392562416542, "conv1": 0.0723728, "conv2": 0.250142, "en1": -89.7074382, "en2": -89.574621, "defecttype": "interstitial", "extension_factor": 1.0257768086714794, "supercell": 221, "dopant_chemical_potential": -5.223210975, "eform": -0.9432773649999868, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 2, "converged": false}


unique_id: 112083ae47902e5c6fc394a5b096caf9
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ca_ads0", "host": "Mo2CO2", "dopant": "Ca", "site": "ads0", "depth": 1.8445361234574733, "conv1": -0.00581535, "conv2": -0.0781752, "en1": -733.00465524, "en2": -733.64147871, "defecttype": "adsorbate", "extension_factor": 0.9481131729372566, "supercell": 441, "dopant_chemical_potential": -1.9296010675, "eform": -2.3894473025000185, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 7e9e612186bd65b1199f5fbc84238e5f
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Tc_ads1", "host": "Nb2CO2", "dopant": "Tc", "site": "ads1", "depth": 1.4984086456423555, "conv1": -0.00230772, "conv2": 0.0126441, "en1": -773.47585636, "en2": -773.44269746, "defecttype": "adsorbate", "extension_factor": 0.905340530574741, "supercell": 441, "dopant_chemical_potential": -10.341723195, "eform": 4.629026405000005, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 2bcacca159744175191ebd3fcc994818
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Au_ads1", "host": "Nb2CO2", "dopant": "Au", "site": "ads1", "depth": 1.8329755286615335, "conv1": -0.00451069, "conv2": 0.000564766, "en1": -768.10461789, "en2": -768.15280491, "defecttype": "adsorbate", "extension_factor": 1.0259183473249165, "supercell": 441, "dopant_chemical_potential": -3.2074311425, "eform": 2.7846269024999954, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 18031f654daf80328ef6340dcd3e62b2
username: fafb
key_value_pairs:
  {"name": "Bi2I6_S_ads2", "host": "Bi2I6", "dopant": "S", "site": "ads2", "depth": 0.9748601971599716, "conv1": -0.2419239999999999, "conv2": 0.966184, "en1": -88.63774152, "en2": -88.03513549, "defecttype": "interstitial", "extension_factor": 1.063210620139552, "supercell": 221, "dopant_chemical_potential": -3.50545684, "eform": -1.121545989999995, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: 5df0f25533a3488b80ce617793ce2383
username: fafb
key_value_pairs:
  {"name": "BiITe_La_ads3", "host": "BiITe", "dopant": "La", "site": "ads3", "depth": -2.4133587793750277, "conv1": -0.8886440000000001, "conv2": -2.2894, "en1": -96.788119, "en2": -97.25376008, "defecttype": "adsorbate", "extension_factor": 0.974730203481358, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: a46bb434d1b7a6c1ed693b53a489260b
username: fafb
key_value_pairs:
  {"name": "As2_Ca_ads1", "host": "As2", "dopant": "Ca", "site": "ads1", "depth": 2.956770836399924, "conv1": -0.0314177, "conv2": -0.000639781, "en1": -81.97793482, "en2": -82.09656114, "defecttype": "adsorbate", "extension_factor": 0.8913159803515612, "supercell": 331, "dopant_chemical_potential": -1.9296010675, "eform": -0.5451566925000029, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 36f1e41f58bd381aacb4bf9edf6b274e
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Er_int2", "host": "Bi2I6", "dopant": "Er", "site": "int2", "depth": -0.14755075906909584, "conv1": -0.112124, "conv2": -0.0187589, "en1": -87.3361498, "en2": -87.30496995, "defecttype": "interstitial", "extension_factor": 1.2476108062498183, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: 321417e853f1f023f7deb2e08f9524bb
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Sc_ads0", "host": "Nb2CO2", "dopant": "Sc", "site": "ads0", "depth": 1.7756221565773478, "conv1": -0.00241697, "conv2": -0.00107526, "en1": -772.75362204, "en2": -772.76611176, "defecttype": "adsorbate", "extension_factor": 0.9583854977163688, "supercell": 441, "dopant_chemical_potential": -6.249091255, "eform": 1.2129801650000367, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: ed9418ee24d5794d463f8c97dab0357b
username: fafb
key_value_pairs:
  {"name": "CNb2O2_B_ads1", "host": "Nb2CO2", "dopant": "B", "site": "ads1", "depth": 1.5037535216771, "conv1": 0.2822409999999999, "conv2": 0.325111, "en1": -769.47165612, "en2": -769.96000034, "defecttype": "adsorbate", "extension_factor": 1.0618165453010384, "supercell": 441, "dopant_chemical_potential": -6.7059564875, "eform": 4.475956817500017, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: f39cbf9a66fa2de8814395ed308142eb
username: fafb
key_value_pairs:
  {"name": "BiITe_Al_ads4", "host": "BiITe", "dopant": "Al", "site": "ads4", "depth": -1.6217902458011795, "conv1": -0.016196, "conv2": 0.597446, "en1": -91.69316687, "en2": -91.23362957, "defecttype": "adsorbate", "extension_factor": 1.0118751733491087, "supercell": 331, "dopant_chemical_potential": -3.7374191225, "eform": 0.0694819124999948, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": true}


unique_id: c2fc30c18e619ef4a49f18f0f7b31734
username: fafb
key_value_pairs:
  {"name": "As2_P_ads1", "host": "As2", "dopant": "P", "site": "ads1", "depth": 2.522616334188341, "conv1": -0.00445333, "conv2": 0.00478013, "en1": -83.94899042, "en2": -83.98192323, "defecttype": "adsorbate", "extension_factor": 1.0424056686698968, "supercell": 331, "dopant_chemical_potential": -5.37555892, "eform": 1.0154390699999958, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: f2fe6bb984de416f967fdca61643ea77
username: fafb
key_value_pairs:
  {"name": "BiITe_Xe_ads1", "host": "BiITe", "dopant": "Xe", "site": "ads1", "depth": 2.6601967907922384, "conv1": -0.0022378, "conv2": -8.49002e-05, "en1": -86.83844875, "en2": -86.80783301, "defecttype": "adsorbate", "extension_factor": 1.3077360488473333, "supercell": 331, "dopant_chemical_potential": -0.04017684, "eform": 0.7980361900000039, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": true}


unique_id: 22e2a5b868b4a9535c27f82976bf48cc
username: fafb
key_value_pairs:
  {"name": "Bi2I6_N_int2", "host": "Bi2I6", "dopant": "N", "site": "int2", "depth": -0.2997379978534718, "conv1": 1.55882, "conv2": -0.915811, "en1": -88.77184556, "en2": -90.33834277, "defecttype": "interstitial", "extension_factor": 1.024615274868187, "supercell": 221, "dopant_chemical_potential": -8.34141351, "eform": 1.4112034000000104, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: f8e4e555e5c8083aedeeaa9aa56a3648
username: fafb
key_value_pairs:
  {"name": "As2_Nb_ads0", "host": "As2", "dopant": "Nb", "site": "ads0", "depth": 4.002759130343439, "conv1": 0.00184858, "conv2": 0.0117697, "en1": -84.6125571, "en2": -84.61397449, "defecttype": "adsorbate", "extension_factor": 0.8515655991891302, "supercell": 331, "dopant_chemical_potential": -10.22726841, "eform": 5.2350973, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: eda857a74804451865480224e23429c3
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Tb_ads0", "host": "Nb2CO2", "dopant": "Tb", "site": "ads0", "depth": 1.8172086240629013, "conv1": -0.0031735, "conv2": -0.0001228539999999, "en1": -771.37598271, "en2": -771.37361553, "defecttype": "adsorbate", "extension_factor": 0.9448986054024104, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 5847ea18674ed3c4cd5c54a49f577a4b
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_W_ads2", "host": "Ti2CO2", "dopant": "W", "site": "ads2", "depth": 2.3216634535927914, "conv1": 0.0862184, "conv2": 0.00963797, "en1": -724.15331779, "en2": -724.19290154, "defecttype": "adsorbate", "extension_factor": 1.1466941288810355, "supercell": 441, "dopant_chemical_potential": -12.932701305, "eform": -165.31489170499995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 6, "converged": false}


unique_id: ad0bfa5d7ec241d4e0e7011cd9ff6a39
username: fafb
key_value_pairs:
  {"name": "As2_Br_ads2", "host": "As2", "dopant": "Br", "site": "ads2", "depth": 3.6031716499926216, "conv1": -0.000220042, "conv2": 0.000272041, "en1": -81.44717731, "en2": -81.49949038, "defecttype": "adsorbate", "extension_factor": 1.3570256780436054, "supercell": 331, "dopant_chemical_potential": -1.64240752625, "eform": -0.2352794737499945, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: adf8d7fc6219331c7ca9990346f2eab0
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Er_ads2", "host": "Mo2CO2", "dopant": "Er", "site": "ads2", "depth": 1.4938588854625685, "conv1": -0.190375, "conv2": -0.00668382, "en1": -738.76163893, "en2": -739.62730143, "defecttype": "adsorbate", "extension_factor": 0.9427831906908009, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: a5f34abe198b4c9f8e85b13ffed15d4d
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Pm_ads0", "host": "Nb2CO2", "dopant": "Pm", "site": "ads0", "depth": 1.839848789762664, "conv1": -0.00412963, "conv2": -9.2729e-05, "en1": -771.50298042, "en2": -771.50919686, "defecttype": "adsorbate", "extension_factor": 0.9399960276083256, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 8cc72ca76e38a602b47f5eb2fc36a7e3
username: fafb
key_value_pairs:
  {"name": "C2H2_Er_ads2", "host": "C2H2", "dopant": "Er", "site": "ads2", "depth": 2.892463571949543, "conv1": -0.00153475, "conv2": -0.0030838, "en1": -409.51816052, "en2": -409.53900919, "defecttype": "adsorbate", "extension_factor": 1.2113975223218274, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: f482f0b464e7702411fe6f22468604d8
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Er_ads0", "host": "Ti2CO2", "dopant": "Er", "site": "ads0", "depth": 1.8166855554760089, "conv1": 0.00153937, "conv2": -0.000654697, "en1": -723.2617585, "en2": -723.27300444, "defecttype": "adsorbate", "extension_factor": 0.9437145238614302, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: f9413fc0c7754664b232c7aecc270cb2
username: fafb
key_value_pairs:
  {"name": "BiITe_Os_int1", "host": "BiITe", "dopant": "Os", "site": "int1", "depth": 0.134478556116691, "conv1": -0.236168, "conv2": -0.182893, "en1": -96.63448097, "en2": -98.3576252, "defecttype": "interstitial", "extension_factor": 1.1583828661015267, "supercell": 331, "dopant_chemical_potential": -11.25578988, "eform": 0.4638570399999988, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 2, "converged": false}


unique_id: 373a76bf9eac5904d78750ccd0424375
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ca_int0", "host": "Bi2I6", "dopant": "Ca", "site": "int0", "depth": -0.039962210679838524, "conv1": -0.114189, "conv2": -0.228818, "en1": -88.90315563, "en2": -88.47562852, "defecttype": "interstitial", "extension_factor": 1.282304132949781, "supercell": 221, "dopant_chemical_potential": -1.9296010675, "eform": -3.1378947924999934, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 5ea171f36fcf18698975d36840e106ba
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Pd_ads0", "host": "Ti2CO2", "dopant": "Pd", "site": "ads0", "depth": 1.893217707472875, "conv1": -0.00390323, "conv2": -8.03618e-05, "en1": -721.83341673, "en2": -721.83743353, "defecttype": "adsorbate", "extension_factor": 0.9916921700238036, "supercell": 441, "dopant_chemical_potential": -5.223210975, "eform": -170.66891402499996, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 43b7c0fdd00c23653e913a1b39960a8b
username: fafb
key_value_pairs:
  {"name": "C2H2_Pd_ads2", "host": "C2H2", "dopant": "Pd", "site": "ads2", "depth": 2.043890051017327, "conv1": -0.00286393, "conv2": -0.00187807, "en1": -411.27590843, "en2": -411.28004518, "defecttype": "adsorbate", "extension_factor": 1.1488044613882198, "supercell": 441, "dopant_chemical_potential": -5.223210975, "eform": 3.0643494950000147, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: a6780eaf49938a4f7eb057a308ba72a1
username: fafb
key_value_pairs:
  {"name": "BiITe_Ho_ads2", "host": "BiITe", "dopant": "Ho", "site": "ads2", "depth": 1.797572285185029, "conv1": -0.644848, "conv2": -0.771871, "en1": -94.21688389, "en2": -94.33250751, "defecttype": "adsorbate", "extension_factor": 0.9347004030863304, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 93d89e4b38009fb05d1cc433cd4cd8a2
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_V_ads0", "host": "Ti2CO2", "dopant": "V", "site": "ads0", "depth": 1.7582012244524752, "conv1": -0.00408001, "conv2": -0.0007477219999999, "en1": -725.21157241, "en2": -725.20798732, "defecttype": "adsorbate", "extension_factor": 0.9698984021751206, "supercell": 441, "dopant_chemical_potential": -8.99443121, "eform": -170.26824758, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: cd7dad148d45a3ea2c801d431c14fb7f
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Pd_ads2", "host": "Mo2CO2", "dopant": "Pd", "site": "ads2", "depth": 1.5007829908892458, "conv1": 0.00102223, "conv2": -4.23563e-07, "en1": -732.23554235, "en2": -732.25916286, "defecttype": "adsorbate", "extension_factor": 0.9962245823923404, "supercell": 441, "dopant_chemical_potential": -5.223210975, "eform": 2.286478455000036, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: ab899bfaeab09841df364ca271c00bbe
username: fafb
key_value_pairs:
  {"name": "CMo2O2_P_int0", "host": "Mo2CO2", "dopant": "P", "site": "int0", "depth": -0.12288902653825247, "conv1": 0.00125312, "conv2": 0.0057843, "en1": -721.91488332, "en2": -721.53015319, "defecttype": "interstitial", "extension_factor": 1.732323841275328, "supercell": 441, "dopant_chemical_potential": -5.37555892, "eform": 13.167836070000016, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 11, "converged": true}


unique_id: cb134fb9f55d00eb2ac7129bc7874325
username: fafb
key_value_pairs:
  {"name": "Bi2I6_O_int3", "host": "Bi2I6", "dopant": "O", "site": "int3", "depth": 0.5481394426886037, "conv1": 0.8029189999999999, "conv2": -0.0890611, "en1": -87.4285057, "en2": -87.89247297, "defecttype": "interstitial", "extension_factor": 1.025626184049615, "supercell": 221, "dopant_chemical_potential": -4.953416425, "eform": 0.4690761150000071, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: f3b2239d0a29a0b98e00f2938856e773
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Br_ads1", "host": "Ti2CO2", "dopant": "Br", "site": "ads1", "depth": 1.969091534617071, "conv1": -0.000927377, "conv2": -0.00759456, "en1": -719.74980742, "en2": -719.6816034, "defecttype": "adsorbate", "extension_factor": 1.067891747963645, "supercell": 441, "dopant_chemical_potential": -1.64240752625, "eform": -172.0938873437499, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: a5fc6b0baee497736fc40a346569f76b
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Nb_ads1", "host": "Mo2CO2", "dopant": "Nb", "site": "ads1", "depth": 1.5392763594774501, "conv1": -0.0108211, "conv2": -0.2476789999999999, "en1": -736.88041443, "en2": -737.35673686, "defecttype": "adsorbate", "extension_factor": 0.9420488768370489, "supercell": 441, "dopant_chemical_potential": -10.22726841, "eform": 2.192961890000028, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: fc880f1e2a322b16e2a51efcd59b2cba
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Te_int4", "host": "Bi2I6", "dopant": "Te", "site": "int4", "depth": 6.427750930084742e-05, "conv1": -0.690381, "conv2": 1.7008900000000002, "en1": -89.61261911, "en2": -87.75079144, "defecttype": "interstitial", "extension_factor": 1.0310149708605385, "supercell": 221, "dopant_chemical_potential": -3.14365439, "eform": -1.1990043899999936, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 9b9cf321c883ad879deb559be6b1c5b9
username: fafb
key_value_pairs:
  {"name": "C2H2_Nb_ads1", "host": "C2H2", "dopant": "Nb", "site": "ads1", "depth": 2.3303896719913144, "conv1": -0.00777096, "conv2": 0.000646471, "en1": -412.42896713, "en2": -412.49393374, "defecttype": "adsorbate", "extension_factor": 1.1335991271301358, "supercell": 441, "dopant_chemical_potential": -10.22726841, "eform": 6.8545183700000285, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: cc39aa89f5f039c0594b28b47a7a6c75
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_K_int0", "host": "Ti2CO2", "dopant": "K", "site": "int0", "depth": 0.006210353334263261, "conv1": -0.176594, "conv2": 0.4483859999999999, "en1": -709.33319451, "en2": -709.09788986, "defecttype": "interstitial", "extension_factor": 1.4160250760227442, "supercell": 441, "dopant_chemical_potential": -1.04398594, "eform": -162.10859538999995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 1d6007f9395ce4e392a3b027851502bd
username: fafb
key_value_pairs:
  {"name": "CNb2O2_C_ads0", "host": "Nb2CO2", "dopant": "C", "site": "ads0", "depth": 0.3532691106712634, "conv1": -0.0611788, "conv2": -0.0153746, "en1": -772.76074356, "en2": -773.01493156, "defecttype": "interstitial", "extension_factor": 1.0858492989146673, "supercell": 441, "dopant_chemical_potential": -9.2282470075, "eform": 3.9433161174999447, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 34f591d45f28010f12162caeb5edea7f
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Se_ads2", "host": "Nb2CO2", "dopant": "Se", "site": "ads2", "depth": 2.169198085978146, "conv1": -0.00447884, "conv2": -0.00201437, "en1": -768.76755995, "en2": -768.76936866, "defecttype": "adsorbate", "extension_factor": 1.273125778096386, "supercell": 441, "dopant_chemical_potential": -3.5038482133333333, "eform": 2.46448022333326, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: cd21caafca199e4cb13592880d11cfb9
username: fafb
key_value_pairs:
  {"name": "C2H2_Tl_ads1", "host": "C2H2", "dopant": "Tl", "site": "ads1", "depth": 2.919573776311387, "conv1": -0.0171799, "conv2": -5.7129e-05, "en1": -301.97975358, "en2": -409.40881469, "defecttype": "adsorbate", "extension_factor": 1.4481200410121386, "supercell": 441, "dopant_chemical_potential": -2.229339995, "eform": 1.941709005000032, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: ad74cb85b684db2bb2ab01a51e0392bd
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Tl_ads1", "host": "Mo2CO2", "dopant": "Tl", "site": "ads1", "depth": 1.8975969160797996, "conv1": -0.00279105, "conv2": 0.00275727, "en1": -732.42101023, "en2": -732.40153502, "defecttype": "adsorbate", "extension_factor": 1.062026360525087, "supercell": 441, "dopant_chemical_potential": -2.229339995, "eform": -0.8497646850000002, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: c276662901518879a8c7a4baf75a341d
username: fafb
key_value_pairs:
  {"name": "BiITe_Y_ads1", "host": "BiITe", "dopant": "Y", "site": "ads1", "depth": 1.9792296579012796, "conv1": -1.40849, "conv2": 2.2268, "en1": -98.8705809, "en2": -96.80599429, "defecttype": "adsorbate", "extension_factor": 0.9489023853875332, "supercell": 331, "dopant_chemical_potential": -6.42870606, "eform": -2.811595870000001, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 3a62c8dd651da7aa3625fbd031483e49
username: fafb
key_value_pairs:
  {"name": "BiITe_Li_ads4", "host": "BiITe", "dopant": "Li", "site": "ads4", "depth": -1.6790897701005179, "conv1": 0.2020839999999999, "conv2": 0.0151712999999999, "en1": -91.67450167, "en2": -91.86732734, "defecttype": "adsorbate", "extension_factor": 1.0051355509520885, "supercell": 331, "dopant_chemical_potential": -1.90645214, "eform": -2.395182840000003, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 98ee86df159d5e9c56b959e22d9d1630
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Sm_ads2", "host": "Mo2CO2", "dopant": "Sm", "site": "ads2", "depth": 1.5529953695164713, "conv1": -0.0163152999999999, "conv2": -0.0237356, "en1": -737.99584899, "en2": -739.29559201, "defecttype": "adsorbate", "extension_factor": 0.9420010994169016, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: c3b781f3674a512aa0535cb5e4c1250a
username: fafb
key_value_pairs:
  {"name": "As2_Rb_int1", "host": "As2", "dopant": "Rb", "site": "int1", "depth": 0.006250355821774477, "conv1": -0.082824, "conv2": -0.0274700999999999, "en1": -73.57320461, "en2": -73.41517158, "defecttype": "interstitial", "extension_factor": 1.1192541032024677, "supercell": 331, "dopant_chemical_potential": -0.933634225, "eform": 7.140266024999997, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 9fabee05c2551f88a28ab834a5181837
username: fafb
key_value_pairs:
  {"name": "C2H2_Sm_ads2", "host": "C2H2", "dopant": "Sm", "site": "ads2", "depth": 2.6142102782382595, "conv1": -0.0105151, "conv2": -0.000823767, "en1": -409.53829837, "en2": -409.53994231, "defecttype": "adsorbate", "extension_factor": 1.0913269665580112, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 18841f4318e619af46160ea622c06858
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Sm_ads0", "host": "Ti2CO2", "dopant": "Sm", "site": "ads0", "depth": 1.824879880727884, "conv1": -0.00881496, "conv2": -0.00118705, "en1": -720.07906076, "en2": -720.25648875, "defecttype": "adsorbate", "extension_factor": 1.3144322741510408, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": -4, "converged": true}


unique_id: c8ef618dd975bbbec41e39a901dcbca8
username: fafb
key_value_pairs:
  {"name": "Bi2I6_H_int0", "host": "Bi2I6", "dopant": "H", "site": "int0", "depth": 0.0017216129997691305, "conv1": 0.167033, "conv2": -0.333551, "en1": -86.83535463, "en2": -87.62958753, "defecttype": "interstitial", "extension_factor": 1.035531007948472, "supercell": 221, "dopant_chemical_potential": -3.3953663975, "eform": -0.826088472499988, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 26a9eca88cc19aadcf16fdac08d9688f
username: fafb
key_value_pairs:
  {"name": "BiITe_Pr_ads4", "host": "BiITe", "dopant": "Pr", "site": "ads4", "depth": -1.917655794786544, "conv1": -0.267837, "conv2": 0.933896, "en1": -96.3084784, "en2": -96.31145161, "defecttype": "adsorbate", "extension_factor": 0.972897118128709, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 8db7ff6573bb419fc017de75b988f847
username: fafb
key_value_pairs:
  {"name": "As2_Eu_ads0", "host": "As2", "dopant": "Eu", "site": "ads0", "depth": 5.179987918681226, "conv1": -0.000103979, "conv2": -0.00216135, "en1": -80.44438274, "en2": -80.39069327, "defecttype": "adsorbate", "extension_factor": 0.9395336172494374, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 60e85b99c977701d29fc66c1c9e43913
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ga_ads0", "host": "Nb2CO2", "dopant": "Ga", "site": "ads0", "depth": 1.832460315914724, "conv1": -0.00113782, "conv2": -9.10511e-05, "en1": -770.37461789, "en2": -770.37335503, "defecttype": "adsorbate", "extension_factor": 1.0353668455849814, "supercell": 441, "dopant_chemical_potential": -2.92144759375, "eform": 0.2780932337500106, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 92ac2ac798bdf6ac42bc403f773b1ae1
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Bi_ads2", "host": "Nb4C3", "dopant": "Bi", "site": "ads2", "depth": 1.621837656820843, "conv1": -2.34504, "conv2": 1.3453700000000002, "en1": -1141.20823794, "en2": -1141.81862031, "defecttype": "adsorbate", "extension_factor": 0.9893145463275804, "supercell": 441, "dopant_chemical_potential": -3.8828783716666666, "eform": -12.73777455833334, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 5ca21728487011d117dfd28c4410ca7b
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Tm_int0", "host": "Bi2I6", "dopant": "Tm", "site": "int0", "depth": 0.03186673475018024, "conv1": 0.6516689999999999, "conv2": 1.75718, "en1": -91.95595503, "en2": -93.74315888, "defecttype": "interstitial", "extension_factor": 1.3143968377328392, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -3, "converged": false}


unique_id: 85ee809f7c083961e8fde9805bca43c5
username: fafb
key_value_pairs:
  {"name": "C2H2_Bi_int2", "host": "C2H2", "dopant": "Bi", "site": "int2", "depth": 3.738521656968712, "conv1": 0.0104412, "conv2": -0.1104319999999999, "en1": -384.44912025, "en2": -387.49846516, "defecttype": "adsorbate", "extension_factor": 4.039736451238491, "supercell": 441, "dopant_chemical_potential": -3.8828783716666666, "eform": 25.50559691166666, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 668735c8511ff8e763d6d860086cbbec
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Nd_int3", "host": "Bi2I6", "dopant": "Nd", "site": "int3", "depth": 0.43274849559727907, "conv1": 0.0868077, "conv2": -0.6987359999999999, "en1": -92.6643474, "en2": -93.2211584, "defecttype": "interstitial", "extension_factor": 1.3249880065094342, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: e30cb0f5a6df73de6794cf791db636d3
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Bi_int0", "host": "Ti2CO2", "dopant": "Bi", "site": "int0", "depth": -0.008387778918003436, "conv1": 1.11598, "conv2": 4.29896, "en1": -719.39515804, "en2": -720.16566637, "defecttype": "interstitial", "extension_factor": 1.5186365995766749, "supercell": 441, "dopant_chemical_potential": -3.8828783716666666, "eform": -170.33747946833338, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: ce232a926084d2dd862ff28a4d24e88a
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ag_ads1", "host": "Nb4C3", "dopant": "Ag", "site": "ads1", "depth": 1.6039347496055383, "conv1": -0.00240159, "conv2": -2.76179e-05, "en1": -1127.76314442, "en2": -1127.76088361, "defecttype": "adsorbate", "extension_factor": 0.9661011450031486, "supercell": 441, "dopant_chemical_potential": -2.7174974175, "eform": 0.1545811874998448, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: d0b9bbd322e468b9d899bd759b00a4fa
username: fafb
key_value_pairs:
  {"name": "C2H2_Ag_int1", "host": "C2H2", "dopant": "Ag", "site": "int1", "depth": -1.8373425904799616, "conv1": -4.384469999999999, "conv2": 0.134348, "en1": -328.60010314, "en2": -356.4467082, "defecttype": "adsorbate", "extension_factor": 3.1161962234497893, "supercell": 441, "dopant_chemical_potential": -2.7174974175, "eform": 55.39197291750003, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 7, "converged": false}


unique_id: dca7879f4c32fee45c80bc1ccb2de4da
username: fafb
key_value_pairs:
  {"name": "C2H2_Rb_int0", "host": "C2H2", "dopant": "Rb", "site": "int0", "depth": 0.0026541410351141018, "conv1": -0.520353, "conv2": -0.0633773, "en1": -376.27957087, "en2": -379.46808268, "defecttype": "interstitial", "extension_factor": 1.2650119027806688, "supercell": 441, "dopant_chemical_potential": -0.933634225, "eform": 30.58673524500001, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 7, "converged": false}


unique_id: aa9e51a6405f86117c10574615dcc6d5
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Rb_ads0", "host": "Nb4C3", "dopant": "Rb", "site": "ads0", "depth": 1.9240293000477917, "conv1": -0.00249861, "conv2": -8.03268e-05, "en1": -1127.11625012, "en2": -1127.11594701, "defecttype": "adsorbate", "extension_factor": 0.966446183627803, "supercell": 441, "dopant_chemical_potential": -0.933634225, "eform": -0.9843454049999908, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 123db0bbc083508e4603b09a66567320
username: fafb
key_value_pairs:
  {"name": "BiITe_Dy_ads1", "host": "BiITe", "dopant": "Dy", "site": "ads1", "depth": 1.9336758000380083, "conv1": -0.517917, "conv2": -0.478852, "en1": -96.06869093, "en2": -96.07806168, "defecttype": "adsorbate", "extension_factor": 0.9343632730317296, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 9e0d0e6facb14579af5385ef40742860
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Rb_int0", "host": "Mo2CO2", "dopant": "Rb", "site": "int0", "depth": -0.05980993913334262, "conv1": 0.0152685, "conv2": -0.0213294999999999, "en1": -710.8898998, "en2": -711.02763146, "defecttype": "interstitial", "extension_factor": 3.351339385512901, "supercell": 441, "dopant_chemical_potential": -0.933634225, "eform": 19.228433105000036, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 2, "converged": true}


