# systems

unique_id: 46c7ff9bdfdd742b9a795da899cda207
username: fafb
key_value_pairs:
  {"name": "Re4S8_W_ads2", "host": "Re4S8", "dopant": "W", "site": "ads2", "depth": 1.7623443919932027, "conv1": -0.00612061, "conv2": -0.000167325, "en1": -363.47133612, "en2": -363.63285645, "defecttype": "adsorbate", "extension_factor": 0.9024263658125096, "supercell": 221, "dopant_chemical_potential": -12.932701305, "eform": 6.743313524999996, "hostenergy": -357.44346867, "host_spacegroup": 2, "spin": 6, "converged": true}


unique_id: cec1a2cbfe994107ec543b9e8a13aeb8
username: fafb
key_value_pairs:
  {"name": "O2Ti_Mn_int1", "host": "TiO2", "dopant": "Mn", "site": "int1", "depth": -1.6855391698732736, "conv1": -0.00479276, "conv2": 0.00610477, "en1": -431.4261988, "en2": -431.41867493, "defecttype": "adsorbate", "extension_factor": 1.5809641274999595, "supercell": 441, "dopant_chemical_potential": -8.9133661725, "eform": 1.1396431425000149, "hostenergy": -423.6449519, "host_spacegroup": 164, "spin": -3, "converged": true}


unique_id: 39c436c78fd920ef5618b8177585e988
username: fafb
key_value_pairs:
  {"name": "O2Ti_Ho_ads1", "host": "TiO2", "dopant": "Ho", "site": "ads1", "depth": 5.34128597207918, "conv1": -0.00916823, "conv2": -0.00664389, "en1": -424.92676291, "en2": -425.02433794, "defecttype": "adsorbate", "extension_factor": 1.438212359561818, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -423.6449519, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: eca232d09cd78e293449deccb9fef98b
username: fafb
key_value_pairs:
  {"name": "PtS2_F_int1", "host": "PtS2", "dopant": "F", "site": "int1", "depth": -2.3299760195746844, "conv1": -0.00255585, "conv2": 0.266433, "en1": -133.92398262, "en2": -133.69554753, "defecttype": "adsorbate", "extension_factor": 2.796322334033959, "supercell": 331, "dopant_chemical_potential": -1.8299670325, "eform": 7.989238252499994, "hostenergy": -139.85481875, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: b545fab167120ee285eb10e58136ce32
username: fafb
key_value_pairs:
  {"name": "NiSe2_Ba_ads2", "host": "NiSe2", "dopant": "Ba", "site": "ads2", "depth": 2.6931235032739425, "conv1": -0.0036295, "conv2": -9.74732e-05, "en1": -122.85166636, "en2": -122.85997864, "defecttype": "adsorbate", "extension_factor": 0.9182231363620296, "supercell": 331, "dopant_chemical_potential": -1.90654936, "eform": -1.2866983799999896, "hostenergy": -119.66673090000002, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 3a65d74d8c033d1224474222834daab4
username: fafb
key_value_pairs:
  {"name": "NiSe2_Cr_ads2", "host": "NiSe2", "dopant": "Cr", "site": "ads2", "depth": 1.6947035185911516, "conv1": -0.00491471, "conv2": -0.00524693, "en1": -127.41513079, "en2": -127.4605557, "defecttype": "adsorbate", "extension_factor": 1.0170680848130496, "supercell": 331, "dopant_chemical_potential": -9.512811205, "eform": 1.7189864050000043, "hostenergy": -119.66673090000002, "host_spacegroup": 164, "spin": -6, "converged": true}


unique_id: 9709c63dcb84e6d0dd6d23a833b2dbcc
username: fafb
key_value_pairs:
  {"name": "Re4S8_K_int0", "host": "Re4S8", "dopant": "K", "site": "int0", "depth": -1.6447616092215172, "conv1": 0.262181, "conv2": -0.2827659999999999, "en1": -355.07240751, "en2": -356.00304868, "defecttype": "adsorbate", "extension_factor": 1.3979137407320694, "supercell": 221, "dopant_chemical_potential": -1.04398594, "eform": 2.484405930000009, "hostenergy": -357.44346867, "host_spacegroup": 2, "spin": -1, "converged": false}


unique_id: b14ccddcf3d48b9e479dc6c4a374bab3
username: fafb
key_value_pairs:
  {"name": "Re4S8_La_ads2", "host": "Re4S8", "dopant": "La", "site": "ads2", "depth": 1.862223475028144, "conv1": -0.0745816, "conv2": -0.000318346, "en1": -361.34508331, "en2": -361.69190921, "defecttype": "adsorbate", "extension_factor": 0.8416761168689032, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -357.44346867, "host_spacegroup": 2, "spin": 1, "converged": false}


unique_id: c5f0c19ea5019cc964bee4bd0f23a416
username: fafb
key_value_pairs:
  {"name": "Re4S8_Xe_ads0", "host": "Re4S8", "dopant": "Xe", "site": "ads0", "depth": 3.078978062557364, "conv1": -0.00144271, "conv2": 0.000433512, "en1": -357.44003052, "en2": -357.45926896, "defecttype": "adsorbate", "extension_factor": 1.2129136588928024, "supercell": 221, "dopant_chemical_potential": -0.04017684, "eform": 0.0243765500000412, "hostenergy": -357.44346867, "host_spacegroup": 2, "spin": 0, "converged": true}


unique_id: ae3d0672855a2010d12701baf1fa6ba1
username: fafb
key_value_pairs:
  {"name": "NiSe2_Co_int2", "host": "NiSe2", "dopant": "Co", "site": "int2", "depth": 0.7728699700250337, "conv1": 0.00936767, "conv2": -0.00509015, "en1": -125.99089543, "en2": -126.248199, "defecttype": "interstitial", "extension_factor": 1.1293920467526322, "supercell": 331, "dopant_chemical_potential": -7.035318725, "eform": 0.4538506250000047, "hostenergy": -119.66673090000002, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 73a4a1795723a25c7df6712124eefe06
username: fafb
key_value_pairs:
  {"name": "Re4S8_V_ads0", "host": "Re4S8", "dopant": "V", "site": "ads0", "depth": 2.2812401101770265, "conv1": -0.00124156, "conv2": -9.96362e-05, "en1": -362.17065188, "en2": -362.16966422, "defecttype": "adsorbate", "extension_factor": 0.9586412799946118, "supercell": 221, "dopant_chemical_potential": -8.99443121, "eform": 4.26823566, "hostenergy": -357.44346867, "host_spacegroup": 2, "spin": 5, "converged": true}


unique_id: 3fe12a4a72bc81721d059928ec4b2cf0
username: fafb
key_value_pairs:
  {"name": "O2Ti_Xe_ads2", "host": "TiO2", "dopant": "Xe", "site": "ads2", "depth": 3.8798345490238404, "conv1": 0.00166041, "conv2": -0.00455263, "en1": -423.60353828, "en2": -423.80856152, "defecttype": "adsorbate", "extension_factor": 1.4060248520382512, "supercell": 441, "dopant_chemical_potential": -0.04017684, "eform": -0.1234327799999883, "hostenergy": -423.6449519, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 670a549b28dc21b6a72df27ae6d23c49
username: fafb
key_value_pairs:
  {"name": "PtSe2_Pt_ads1", "host": "PtSe2", "dopant": "Pt", "site": "ads1", "depth": 0.0150226506138162, "conv1": -0.00177931, "conv2": -0.00194109, "en1": -132.76130894, "en2": -132.77219705, "defecttype": "interstitial", "extension_factor": 0.9654125164509176, "supercell": 331, "dopant_chemical_potential": -6.1156370275, "eform": 2.901012827500025, "hostenergy": -129.55757285, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: f03405e9642066101eb519b4b6cb6c03
username: fafb
key_value_pairs:
  {"name": "PtS2_Tl_ads0", "host": "PtS2", "dopant": "Tl", "site": "ads0", "depth": 3.166612504451708, "conv1": -0.00313241, "conv2": -0.00115057, "en1": -141.19922866, "en2": -141.20111773, "defecttype": "adsorbate", "extension_factor": 1.0421676061583165, "supercell": 331, "dopant_chemical_potential": -2.229339995, "eform": 0.8830410149999999, "hostenergy": -139.85481875, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 7d223bbac2609d381f5cea888656018b
username: fafb
key_value_pairs:
  {"name": "MoSSe_Os_int0", "host": "MoSSe", "dopant": "Os", "site": "int0", "depth": -0.4973955599323494, "conv1": 0.298411, "conv2": -0.315651, "en1": -305.65461609, "en2": -303.17800417, "defecttype": "interstitial", "extension_factor": 2.0743593530419173, "supercell": 441, "dopant_chemical_potential": -11.25578988, "eform": 43.30142547000002, "hostenergy": -335.22363976, "host_spacegroup": 156, "spin": 4, "converged": false}


unique_id: fa65ae4c056c052c7f17bbd12488b4fb
username: fafb
key_value_pairs:
  {"name": "P4_Pt_ads0", "host": "P4", "dopant": "Pt", "site": "ads0", "depth": 2.767830181852691, "conv1": 0.00389822, "conv2": -1.96471, "en1": -345.87982684, "en2": -287.30688692, "defecttype": "adsorbate", "extension_factor": 0.9101264079648272, "supercell": 441, "dopant_chemical_potential": -6.1156370275, "eform": 60.75919961749999, "hostenergy": -341.95044951, "host_spacegroup": 53, "spin": -7, "converged": true}


unique_id: a8e2417ca875c89561446560fde57a8e
username: fafb
key_value_pairs:
  {"name": "MoSSe_Mn_int3", "host": "MoSSe", "dopant": "Mn", "site": "int3", "depth": 1.0483427097995568, "conv1": -0.00197891, "conv2": -0.0003941769999999, "en1": -341.22384849, "en2": -341.22064749, "defecttype": "adsorbate", "extension_factor": 1.0990895244037926, "supercell": 441, "dopant_chemical_potential": -8.9133661725, "eform": 2.9163584425000497, "hostenergy": -335.22363976, "host_spacegroup": 156, "spin": 3, "converged": true}


unique_id: 5b6cabdfd3a396e84bb8d2776d61d109
username: fafb
key_value_pairs:
  {"name": "NiSe2_Te_int0", "host": "NiSe2", "dopant": "Te", "site": "int0", "depth": 0.13396579286085902, "conv1": -0.382127, "conv2": 0.0431375, "en1": -111.9905892, "en2": -111.47331166, "defecttype": "interstitial", "extension_factor": 3.43543945647135, "supercell": 331, "dopant_chemical_potential": -3.14365439, "eform": 11.337073630000011, "hostenergy": -119.66673090000002, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 7d989b8ab5fe5229e0d174c8f0698e9f
username: fafb
key_value_pairs:
  {"name": "PtSe2_In_int1", "host": "PtSe2", "dopant": "In", "site": "int1", "depth": -0.8239767553586945, "conv1": -0.141324, "conv2": 0.0423842, "en1": -129.08494599, "en2": -129.40934385, "defecttype": "adsorbate", "extension_factor": 1.2051670805593897, "supercell": 331, "dopant_chemical_potential": -2.5362335, "eform": 2.684462500000014, "hostenergy": -129.55757285, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 2c02d3b25e41fdca49748268cad19e93
username: fafb
key_value_pairs:
  {"name": "O2Ti_La_ads0", "host": "TiO2", "dopant": "La", "site": "ads0", "depth": 2.8014909467029434, "conv1": 0.00437954, "conv2": -0.0397279, "en1": -428.52722531, "en2": -428.82702676, "defecttype": "adsorbate", "extension_factor": 0.8922160673927043, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -423.6449519, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: a844585df23a77e057ccce212d5ee08f
username: fafb
key_value_pairs:
  {"name": "MoSSe_B_int0", "host": "MoSSe", "dopant": "B", "site": "int0", "depth": -0.09320509791053752, "conv1": -0.00365931, "conv2": -0.00131023, "en1": -338.65201906, "en2": -338.64983237, "defecttype": "interstitial", "extension_factor": 1.055509173660166, "supercell": 441, "dopant_chemical_potential": -6.7059564875, "eform": 3.279763877500013, "hostenergy": -335.22363976, "host_spacegroup": 156, "spin": 1, "converged": true}


unique_id: bf18f6e42a7506206a209ce5752a992c
username: fafb
key_value_pairs:
  {"name": "Pd2Se4_Tl_int0", "host": "Pd2Se4", "dopant": "Tl", "site": "int0", "depth": -2.1282757263410383, "conv1": 0.0569429999999999, "conv2": -0.1170079999999999, "en1": -94.84415859, "en2": -95.41521418, "defecttype": "adsorbate", "extension_factor": 6.2106025662537245, "supercell": 221, "dopant_chemical_potential": -2.229339995, "eform": 11.114456924999995, "hostenergy": -104.30033111, "host_spacegroup": 14, "spin": 1, "converged": false}


unique_id: d719fabf86bc774f49e6c5c49a1f415b
username: fafb
key_value_pairs:
  {"name": "MoSSe_Ti_int3", "host": "MoSSe", "dopant": "Ti", "site": "int3", "depth": 1.639667192308349, "conv1": 0.000351349, "conv2": -3.3350300000000005e-05, "en1": -339.65191552, "en2": -339.64858866, "defecttype": "interstitial", "extension_factor": 1.0969415550691364, "supercell": 441, "dopant_chemical_potential": -7.834724325, "eform": 3.4097754250000527, "hostenergy": -335.22363976, "host_spacegroup": 156, "spin": 0, "converged": true}


unique_id: 59a9c809e0c9d927fae0865fa04ea19a
username: fafb
key_value_pairs:
  {"name": "PtSe2_Rh_ads0", "host": "PtSe2", "dopant": "Rh", "site": "ads0", "depth": 2.731564046950419, "conv1": -0.0046582, "conv2": -7.11596e-05, "en1": -132.76418314, "en2": -132.77141342, "defecttype": "adsorbate", "extension_factor": 0.9391720315539585, "supercell": 331, "dopant_chemical_potential": -7.24930329, "eform": 4.035462720000027, "hostenergy": -129.55757285, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 149aa0f99d2ca5bb3b3710a903a4d458
username: fafb
key_value_pairs:
  {"name": "P4_Ru_int1", "host": "P4", "dopant": "Ru", "site": "int1", "depth": -0.27525586582600503, "conv1": -0.000341224, "conv2": -0.00403095, "en1": -350.41298261, "en2": -350.45000202, "defecttype": "interstitial", "extension_factor": 1.4818689905639708, "supercell": 441, "dopant_chemical_potential": -9.241992205, "eform": 0.7424396949999998, "hostenergy": -341.95044951, "host_spacegroup": 53, "spin": 0, "converged": true}


unique_id: 5b0723365d4e74fffbbdb57447d7cb2a
username: fafb
key_value_pairs:
  {"name": "Re4S8_Os_int0", "host": "Re4S8", "dopant": "Os", "site": "int0", "depth": -0.0899136066886731, "conv1": -0.0969996, "conv2": -0.165398, "en1": -342.30427656, "en2": -344.50783824, "defecttype": "interstitial", "extension_factor": 2.539921921508688, "supercell": 221, "dopant_chemical_potential": -11.25578988, "eform": 24.191420310000005, "hostenergy": -357.44346867, "host_spacegroup": 2, "spin": 4, "converged": false}


unique_id: 194fefacbb84f4a36f02ca21d439e6ac
username: fafb
key_value_pairs:
  {"name": "PtS2_Ag_int0", "host": "PtS2", "dopant": "Ag", "site": "int0", "depth": 0.006348737133459733, "conv1": -0.0696503999999999, "conv2": 0.00468184, "en1": -130.48811609, "en2": -130.4753497, "defecttype": "interstitial", "extension_factor": 3.0718445218991026, "supercell": 331, "dopant_chemical_potential": -2.7174974175, "eform": 12.096966467499984, "hostenergy": -139.85481875, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: 501ffc01accd5a9c4094ee4b52236bec
username: fafb
key_value_pairs:
  {"name": "Pd2Se4_Rb_ads1", "host": "Pd2Se4", "dopant": "Rb", "site": "ads1", "depth": 3.9297531131311594, "conv1": -0.00417335, "conv2": 0.0110835999999999, "en1": -106.20666532, "en2": -106.21983922, "defecttype": "adsorbate", "extension_factor": 0.9379244608278268, "supercell": 221, "dopant_chemical_potential": -0.933634225, "eform": -0.9858738849999952, "hostenergy": -104.30033111, "host_spacegroup": 14, "spin": 1, "converged": true}


unique_id: f08b7a742c522b95cd153a20e85afc9a
username: fafb
key_value_pairs:
  {"name": "P4_Rh_ads1", "host": "P4", "dopant": "Rh", "site": "ads1", "depth": 2.0132000276181587, "conv1": 0.0003634319999999, "conv2": -0.00124407, "en1": -348.2591172, "en2": -348.27759439, "defecttype": "adsorbate", "extension_factor": 0.8897081947539041, "supercell": 441, "dopant_chemical_potential": -7.24930329, "eform": 0.9221584100000086, "hostenergy": -341.95044951, "host_spacegroup": 53, "spin": 1, "converged": true}


unique_id: f93cc4f7975b2d43ab8e580c003ddbca
username: fafb
key_value_pairs:
  {"name": "PtSe2_Ru_int0", "host": "PtSe2", "dopant": "Ru", "site": "int0", "depth": -0.017180700520851973, "conv1": 0.141875, "conv2": -0.2370519999999999, "en1": -130.30184742, "en2": -131.43602405, "defecttype": "interstitial", "extension_factor": 1.849285150442276, "supercell": 331, "dopant_chemical_potential": -9.241992205, "eform": 7.3635410050000285, "hostenergy": -129.55757285, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 16c1eb4be52d5123d39e7b7d73a1372f
username: fafb
key_value_pairs:
  {"name": "Pd2Se4_Ag_ads0", "host": "Pd2Se4", "dopant": "Ag", "site": "ads0", "depth": 4.147905690941988, "conv1": -0.00303514, "conv2": -0.0031392, "en1": -105.08161335, "en2": -105.12631899, "defecttype": "adsorbate", "extension_factor": 1.001095428261248, "supercell": 221, "dopant_chemical_potential": -2.7174974175, "eform": 1.8915095375000008, "hostenergy": -104.30033111, "host_spacegroup": 14, "spin": 1, "converged": true}


unique_id: 21fd3deff9208c538b3043f1c958541b
username: fafb
key_value_pairs:
  {"name": "O2Ti_Cd_int0", "host": "TiO2", "dopant": "Cd", "site": "int0", "depth": -0.9362935766538767, "conv1": -0.127566, "conv2": 0.0124072, "en1": -402.2621825, "en2": -402.46802027, "defecttype": "interstitial", "extension_factor": 4.700673580400525, "supercell": 441, "dopant_chemical_potential": -0.76510757, "eform": 21.94203920000001, "hostenergy": -423.6449519, "host_spacegroup": 164, "spin": -3, "converged": false}


unique_id: 939e84b49a251a05c9e8319175bdb4d1
username: fafb
key_value_pairs:
  {"name": "P4_Mg_int1", "host": "P4", "dopant": "Mg", "site": "int1", "depth": -0.5489631696379691, "conv1": -0.0196932, "conv2": 0.010083, "en1": -341.3144383, "en2": -341.30447583, "defecttype": "interstitial", "extension_factor": 1.4431533835994932, "supercell": 441, "dopant_chemical_potential": -1.502700195, "eform": 2.1486738749999974, "hostenergy": -341.95044951, "host_spacegroup": 53, "spin": 0, "converged": true}


unique_id: 63c205662da0cf63851e42a90609afc0
username: fafb
key_value_pairs:
  {"name": "P4_Hf_ads1", "host": "P4", "dopant": "Hf", "site": "ads1", "depth": 2.2206611740201225, "conv1": -0.00487561, "conv2": -0.00222537, "en1": -349.30267214, "en2": -349.32230119, "defecttype": "adsorbate", "extension_factor": 0.90940521447237, "supercell": 441, "dopant_chemical_potential": -9.92359994, "eform": 2.551748259999981, "hostenergy": -341.95044951, "host_spacegroup": 53, "spin": 2, "converged": true}


unique_id: 902d37276c7708e48b3a14e52bd397e6
username: fafb
key_value_pairs:
  {"name": "O2Ti_Fe_ads0", "host": "TiO2", "dopant": "Fe", "site": "ads0", "depth": 2.730948553478786, "conv1": 0.00278354, "conv2": 0.1262049999999999, "en1": -428.36407848, "en2": -428.39653841, "defecttype": "adsorbate", "extension_factor": 0.986505780100128, "supercell": 441, "dopant_chemical_potential": -8.24112909, "eform": 3.489542580000018, "hostenergy": -423.6449519, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 116a84c36263840114a24fe393837830
username: fafb
key_value_pairs:
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unique_id: 3a72e8adcd4b4e94be424b6abe749ebc
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unique_id: 11f58f524440e5dd930a9277eeee1324
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unique_id: 9dbf65ba75943d8825db4341ff3b4dea
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unique_id: 91ca87f3a805b8e7253068754336bad5
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unique_id: afddd5fb22bc798ffdce718a7b6bdf57
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unique_id: d4a386f66fa63047502999e06176557b
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unique_id: 16fa9646cbb88dd97e13b53f9471ea1d
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