# systems

unique_id: f0b03fd12f7a0c835f856d609685851f
username: fafb
key_value_pairs:
  {"name": "Si2_Sb_int1", "host": "Si2", "dopant": "Sb", "site": "int1", "depth": -0.000523993013749104, "conv1": -0.00565643, "conv2": -0.000960335, "en1": -81.17921725, "en2": -81.20079895, "defecttype": "interstitial", "extension_factor": 2.008336431614613, "supercell": 331, "dopant_chemical_potential": -4.14761935, "eform": 5.401980069999994, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: a45dc0fba59ad171effbe7cf5356bdac
username: fafb
key_value_pairs:
  {"name": "Se4W2_Si_ads0", "host": "W2Se4", "dopant": "Si", "site": "ads0", "depth": 2.238468501100624, "conv1": -0.00292556, "conv2": -9.42375e-05, "en1": -685.81093666, "en2": -685.81662041, "defecttype": "adsorbate", "extension_factor": 0.9973687108729702, "supercell": 441, "dopant_chemical_potential": -5.420370725, "eform": 3.478164424999933, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: ad13a9c338b2448040dedeec3a947d5e
username: fafb
key_value_pairs:
  {"name": "Se4W2_Be_int4", "host": "W2Se4", "dopant": "Be", "site": "int4", "depth": -0.7885238657804304, "conv1": -0.00436675, "conv2": -0.00103445, "en1": -686.56522178, "en2": -686.5910418, "defecttype": "interstitial", "extension_factor": 1.0481126683376498, "supercell": 441, "dopant_chemical_potential": -3.758531975, "eform": 1.0419042850000042, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 950fad05117f11491a5371224ac12725
username: fafb
key_value_pairs:
  {"name": "Sn2_La_ads1", "host": "Sn2", "dopant": "La", "site": "ads1", "depth": 5.18156477558933, "conv1": 1.09436, "conv2": -0.293873, "en1": -62.81932834, "en2": -63.24564473, "defecttype": "adsorbate", "extension_factor": 0.9587632605394352, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: db75f8c90e1a5180edfbe1cd6a02ab04
username: fafb
key_value_pairs:
  {"name": "Si2_Cs_ads0", "host": "Si2", "dopant": "Cs", "site": "ads0", "depth": 15.459597974081715, "conv1": 0.00121999, "conv2": 0.0001844879999999, "en1": -84.60286151, "en2": -84.58600718, "defecttype": "adsorbate", "extension_factor": 0.958558691994264, "supercell": 331, "dopant_chemical_potential": -0.847900625, "eform": -1.2829468849999954, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 8589307d28545b471effea34729d74c4
username: fafb
key_value_pairs:
  {"name": "Te4W2_C_ads1", "host": "W2Te4", "dopant": "C", "site": "ads1", "depth": 1.4816350110247967, "conv1": -0.010244, "conv2": 0.00984863, "en1": -355.34626619, "en2": -355.24831723, "defecttype": "adsorbate", "extension_factor": 0.9736330956605396, "supercell": 331, "dopant_chemical_potential": -9.2282470075, "eform": 6.3634035975000085, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 15bf831b1f637518551095fd3de51077
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Li_int1", "host": "ZrSe2", "dopant": "Li", "site": "int1", "depth": -1.2268951056970203, "conv1": -0.00889561, "conv2": -0.0003448059999999, "en1": -177.15021380000002, "en2": -177.39196421, "defecttype": "adsorbate", "extension_factor": 1.3737807411066478, "supercell": 331, "dopant_chemical_potential": -1.90645214, "eform": -1.4335111800000095, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: ab1d41fc101c7d5574d4e08fc947d004
username: fafb
key_value_pairs:
  {"name": "Si2_Cr_ads2", "host": "Si2", "dopant": "Cr", "site": "ads2", "depth": 4.310147766050115, "conv1": -0.00397328, "conv2": -0.00286435, "en1": -90.85147965, "en2": -90.8765999, "defecttype": "adsorbate", "extension_factor": 0.950062341092102, "supercell": 331, "dopant_chemical_potential": -9.512811205, "eform": 1.0913709749999985, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 8993fd4c7fe5cb884068b8d241a1d5ad
username: fafb
key_value_pairs:
  {"name": "Te4W2_Cl_ads1", "host": "W2Te4", "dopant": "Cl", "site": "ads1", "depth": 2.1386002834590894, "conv1": -0.00248268, "conv2": -0.000145235, "en1": -354.36528489, "en2": -354.38020824, "defecttype": "adsorbate", "extension_factor": 1.1330607923739344, "supercell": 331, "dopant_chemical_potential": -1.84984151, "eform": -0.1468929099999956, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: d13e91014c6e73128374f0c4016478f9
username: fafb
key_value_pairs:
  {"name": "Si2_Ba_ads2", "host": "Si2", "dopant": "Ba", "site": "ads2", "depth": 9.201389543820225, "conv1": -0.00471453, "conv2": -0.00102248, "en1": -86.13469991, "en2": -86.16901700000001, "defecttype": "adsorbate", "extension_factor": 0.9918243897897918, "supercell": 331, "dopant_chemical_potential": -1.90654936, "eform": -1.807307969999996, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 2b8693d7011f183469bd8e59f03aac00
username: fafb
key_value_pairs:
  {"name": "Se4W2_K_int4", "host": "W2Se4", "dopant": "K", "site": "int4", "depth": -0.7922991356189479, "conv1": -0.4985529999999999, "conv2": -1.2220799999999998, "en1": -676.41980998, "en2": -678.21003688, "defecttype": "interstitial", "extension_factor": 1.0976423131063815, "supercell": 441, "dopant_chemical_potential": -1.04398594, "eform": 6.7083631700000135, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: 39d86d9d023d7f898294a21fc606b03a
username: fafb
key_value_pairs:
  {"name": "Se2Zr_P_int2", "host": "ZrSe2", "dopant": "P", "site": "int2", "depth": 0.5133189890776904, "conv1": -0.00308131, "conv2": -0.0326549, "en1": -177.32688309, "en2": -177.24991682, "defecttype": "interstitial", "extension_factor": 1.0557832910004614, "supercell": 331, "dopant_chemical_potential": -5.37555892, "eform": 2.1776429899999776, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 570ba5e050b066a670fc36f660d78757
username: fafb
key_value_pairs:
  {"name": "Sn2_N_ads2", "host": "Sn2", "dopant": "N", "site": "ads2", "depth": 0.5983151790937361, "conv1": -0.0963498, "conv2": -0.0240834, "en1": -62.96245327, "en2": -63.84077828, "defecttype": "interstitial", "extension_factor": 1.2619700158858282, "supercell": 331, "dopant_chemical_potential": -8.34141351, "eform": 2.148900539999998, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 1c19cb0f72ceaba46c87d07d2d6553fb
username: fafb
key_value_pairs:
  {"name": "Si2_F_int0", "host": "Si2", "dopant": "F", "site": "int0", "depth": -0.0005209619192013152, "conv1": -0.0260906, "conv2": -0.000240687, "en1": -84.82218597, "en2": -84.91539368, "defecttype": "interstitial", "extension_factor": 6.407417343347455, "supercell": 331, "dopant_chemical_potential": -1.8299670325, "eform": -0.6302669774999936, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 9fcfb2c1ce66939157b124bdfa12611c
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ni_ads1", "host": "ZrSe2", "dopant": "Ni", "site": "ads1", "depth": 1.4153970112454684, "conv1": 0.00486953, "conv2": -0.000893576, "en1": -178.37163143, "en2": -178.38183952, "defecttype": "adsorbate", "extension_factor": 0.8382239301659583, "supercell": 331, "dopant_chemical_potential": -5.469610195, "eform": 1.1397715649999878, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 40d18d4344949d785883842e8ba1f2d8
username: fafb
key_value_pairs:
  {"name": "Te4W2_Pt_int3", "host": "W2Te4", "dopant": "Pt", "site": "int3", "depth": -0.05457044970587001, "conv1": 0.0777292, "conv2": -0.0891346, "en1": -355.25309778, "en2": -355.47575481, "defecttype": "interstitial", "extension_factor": 1.0979137308595546, "supercell": 331, "dopant_chemical_potential": -6.1156370275, "eform": 3.023356037499993, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": false}


unique_id: 3a87022f6d4997f50e2c27afaa5b29b2
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Hf_int2", "host": "ZrSe2", "dopant": "Hf", "site": "int2", "depth": 1.0507330249730442, "conv1": -0.00163945, "conv2": -0.00114635, "en1": -183.88599961, "en2": -183.90500281, "defecttype": "adsorbate", "extension_factor": 1.1066253270657371, "supercell": 331, "dopant_chemical_potential": -9.92359994, "eform": 0.0705980199999753, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": -4, "converged": true}


unique_id: e00c828d016bd5c072418648432b0476
username: fafb
key_value_pairs:
  {"name": "Sn2_Ho_ads0", "host": "Sn2", "dopant": "Ho", "site": "ads0", "depth": 6.310441650504464, "conv1": -0.00386339, "conv2": 0.0021609, "en1": -59.97288184, "en2": -59.97132905, "defecttype": "adsorbate", "extension_factor": 0.9451737106329142, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: c40ad48b83d989ca5c5a7e82f35c5011
username: fafb
key_value_pairs:
  {"name": "Se4W2_Li_int4", "host": "W2Se4", "dopant": "Li", "site": "int4", "depth": -4.4675627203412125, "conv1": -0.00402308, "conv2": -0.000928717, "en1": -686.30991551, "en2": -686.3190429, "defecttype": "adsorbate", "extension_factor": 1.3226721010040388, "supercell": 441, "dopant_chemical_potential": -1.90645214, "eform": -0.5381766500000242, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 787e64beaf4e604ca12c7a7502b602a8
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Mg_ads2", "host": "ZrSe2", "dopant": "Mg", "site": "ads2", "depth": 1.57874424396693, "conv1": -0.000268506, "conv2": -0.000258845, "en1": -175.91574208, "en2": -175.90955321, "defecttype": "adsorbate", "extension_factor": 0.9151572703807456, "supercell": 331, "dopant_chemical_potential": -1.502700195, "eform": -0.3548521250000247, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: b772de1da80871ce2f04fc714cd68788
username: fafb
key_value_pairs:
  {"name": "Te4W2_Xe_int4", "host": "W2Te4", "dopant": "Xe", "site": "int4", "depth": -0.5098390146395727, "conv1": 0.0263471999999999, "conv2": -0.0456848, "en1": -341.95044425, "en2": -341.80907416, "defecttype": "interstitial", "extension_factor": 1.1876613203947104, "supercell": 331, "dopant_chemical_potential": -0.04017684, "eform": 10.614576499999984, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 78f2eef9d0b7d8e26330851e518e4a5f
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ru_ads2", "host": "W2Te4", "dopant": "Ru", "site": "ads2", "depth": 1.5184653352554909, "conv1": -0.00340199, "conv2": -0.00062922, "en1": -357.21202168, "en2": -357.24544927, "defecttype": "adsorbate", "extension_factor": 0.9177955766712772, "supercell": 331, "dopant_chemical_potential": -9.241992205, "eform": 4.380016755000012, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: 7b1d1882a961c1191f707136cb168163
username: fafb
key_value_pairs:
  {"name": "Se4W2_Y_ads0", "host": "W2Se4", "dopant": "Y", "site": "ads0", "depth": 2.3764158337651504, "conv1": -0.00475353, "conv2": -0.000320045, "en1": -687.24646268, "en2": -687.25769371, "defecttype": "adsorbate", "extension_factor": 0.9405907286431772, "supercell": 441, "dopant_chemical_potential": -6.42870606, "eform": 3.0454264599999625, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: 552522607eb90df980f6f52dff57be52
username: fafb
key_value_pairs:
  {"name": "Se4W2_Sn_ads0", "host": "W2Se4", "dopant": "Sn", "site": "ads0", "depth": 2.402819923128558, "conv1": -0.00405039, "conv2": -6.3307e-05, "en1": -685.3873875, "en2": -685.39472563, "defecttype": "adsorbate", "extension_factor": 1.010997528276964, "supercell": 441, "dopant_chemical_potential": -3.846099155, "eform": 2.325787634999936, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: 225f1f35b78f681d8dd586960110a973
username: fafb
key_value_pairs:
  {"name": "Si2_Se_int1", "host": "Si2", "dopant": "Se", "site": "int1", "depth": -0.03330995436507078, "conv1": 0.0120731, "conv2": -0.00125848, "en1": -82.18434097, "en2": -82.22057921, "defecttype": "interstitial", "extension_factor": 2.14248276367719, "supercell": 331, "dopant_chemical_potential": -3.5038482133333333, "eform": 3.738428673333337, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 4e164b20157f84da42dd57f42806ba24
username: fafb
key_value_pairs:
  {"name": "Te4W2_B_ads0", "host": "W2Te4", "dopant": "B", "site": "ads0", "depth": 2.123375375713618, "conv1": -0.0024776, "conv2": -7.224569999999999e-05, "en1": -353.45358684, "en2": -353.46126801, "defecttype": "adsorbate", "extension_factor": 1.0076744081701254, "supercell": 331, "dopant_chemical_potential": -6.7059564875, "eform": 5.628162297499981, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 58e6ece772c60156e9260b5023b11f3f
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Be_int1", "host": "ZrSe2", "dopant": "Be", "site": "int1", "depth": -0.10631453075823563, "conv1": -0.143406, "conv2": 0.0253685999999999, "en1": -172.26815823, "en2": -172.68206382, "defecttype": "interstitial", "extension_factor": 1.7432877866838432, "supercell": 331, "dopant_chemical_potential": -3.758531975, "eform": 5.128469044999992, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 7e2c76f82d928b22589d087f339720c0
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Gd_ads1", "host": "ZrSe2", "dopant": "Gd", "site": "ads1", "depth": 1.9243205231590195, "conv1": 0.00171464, "conv2": -0.028839, "en1": -178.95046249, "en2": -179.44691630000003, "defecttype": "adsorbate", "extension_factor": 0.8460048887338348, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 1aecf54156b516cbbd7e787ba8afe138
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ta_ads0", "host": "ZrSe2", "dopant": "Ta", "site": "ads0", "depth": 2.4604595088811636, "conv1": -0.0233562, "conv2": -0.00276146, "en1": -179.36179647, "en2": -179.50618021, "defecttype": "adsorbate", "extension_factor": 0.944041750176148, "supercell": 331, "dopant_chemical_potential": -11.81970551, "eform": 6.365526189999992, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: d6d1e1ba18a94315c27d07bc98a83814
username: fafb
key_value_pairs:
  {"name": "Te4W2_Mg_ads2", "host": "W2Te4", "dopant": "Mg", "site": "ads2", "depth": 1.7682415799625903, "conv1": -0.00423984, "conv2": -0.0034758, "en1": -352.57144779, "en2": -352.60879988, "defecttype": "adsorbate", "extension_factor": 1.0049224343853675, "supercell": 331, "dopant_chemical_potential": -1.502700195, "eform": 1.2773741350000138, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: f39c9991d4166abe83c06784dffb9a5f
username: fafb
key_value_pairs:
  {"name": "Te4W2_Sr_int4", "host": "W2Te4", "dopant": "Sr", "site": "int4", "depth": -0.6434192417324633, "conv1": 0.289856, "conv2": -0.130176, "en1": -346.2663452, "en2": -347.40592589, "defecttype": "interstitial", "extension_factor": 1.1345694290792818, "supercell": 331, "dopant_chemical_potential": -1.6408387475, "eform": 6.6183866775000135, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": false}


unique_id: 1c64ac4e46e7981436e210d228dd84cf
username: fafb
key_value_pairs:
  {"name": "Se4W2_Mo_ads0", "host": "W2Se4", "dopant": "Mo", "site": "ads0", "depth": 2.3879043302749845, "conv1": -0.00480688, "conv2": -7.90475e-05, "en1": -688.95693275, "en2": -688.96856797, "defecttype": "adsorbate", "extension_factor": 0.9813708166445272, "supercell": 441, "dopant_chemical_potential": -10.90733766, "eform": 5.813183799999994, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 6, "converged": true}


unique_id: 4c6f41afdc2b653d15b78617e3da02c7
username: fafb
key_value_pairs:
  {"name": "Te4W2_Be_int1", "host": "W2Te4", "dopant": "Be", "site": "int1", "depth": -0.1849536547818076, "conv1": 0.2126559999999999, "conv2": -0.0655294999999999, "en1": -351.01396678, "en2": -351.50656454, "defecttype": "interstitial", "extension_factor": 1.487831646407445, "supercell": 331, "dopant_chemical_potential": -3.758531975, "eform": 4.635441255000006, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 2, "converged": false}


unique_id: a7809afe66ad94aa6586a46ebea9dfbf
username: fafb
key_value_pairs:
  {"name": "Te4W2_Gd_ads1", "host": "W2Te4", "dopant": "Gd", "site": "ads1", "depth": 2.1300700492114735, "conv1": -0.00425178, "conv2": 0.000303068, "en1": -353.76680257, "en2": -353.7855547, "defecttype": "adsorbate", "extension_factor": 0.927195539789888, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: f7ce2f86fb754429a701935d7d94e7b2
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ta_ads0", "host": "W2Te4", "dopant": "Ta", "site": "ads0", "depth": 2.310653351955269, "conv1": -0.00354987, "conv2": 3.13949e-05, "en1": -356.59951724, "en2": -356.61032483, "defecttype": "adsorbate", "extension_factor": 0.9580084780493096, "supercell": 331, "dopant_chemical_potential": -11.81970551, "eform": 7.592854499999982, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: 26fc0655aaa1724f1929d1bb68d2c744
username: fafb
key_value_pairs:
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