# systems

unique_id: f76ea47d84d51bc1e248804de09f2258
username: fafb
key_value_pairs:
  {"name": "P4_Er_ads1", "host": "P4", "dopant": "Er", "site": "ads1", "depth": 2.420588284743221, "conv1": -0.000657732, "conv2": -0.0018503, "en1": -345.42385865, "en2": -345.43980195, "defecttype": "adsorbate", "extension_factor": 0.914578547857507, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -341.95044951, "host_spacegroup": 53, "spin": 1, "converged": true}


unique_id: 6d35c1883fc58045cc4e36925e00e605
username: fafb
key_value_pairs:
  {"name": "Pd2Se4_Ni_ads0", "host": "Pd2Se4", "dopant": "Ni", "site": "ads0", "depth": 3.525772459312932, "conv1": -0.00495519, "conv2": 0.00671717, "en1": -106.70798415, "en2": -106.73854177, "defecttype": "adsorbate", "extension_factor": 0.9349409587097872, "supercell": 221, "dopant_chemical_potential": -5.469610195, "eform": 3.0313995350000043, "hostenergy": -104.30033111, "host_spacegroup": 14, "spin": 0, "converged": true}


unique_id: ecbbbf7a33179ccfafb5e22fcce3e13c
username: fafb
key_value_pairs:
  {"name": "P4_Bi_int1", "host": "P4", "dopant": "Bi", "site": "int1", "depth": -0.4822193264943738, "conv1": -0.0211488, "conv2": 0.00218841, "en1": -342.12975836, "en2": -342.23858887, "defecttype": "interstitial", "extension_factor": 1.836696497972832, "supercell": 441, "dopant_chemical_potential": -3.8828783716666666, "eform": 3.5947390116666638, "hostenergy": -341.95044951, "host_spacegroup": 53, "spin": 1, "converged": true}


unique_id: 67a358c15806b7f5228ab0d48de77437
username: fafb
key_value_pairs:
  {"name": "P4_W_ads1", "host": "P4", "dopant": "W", "site": "ads1", "depth": 2.0917595313475816, "conv1": -0.0120301, "conv2": -0.00214723, "en1": -350.69815262, "en2": -350.8135312, "defecttype": "adsorbate", "extension_factor": 0.8876787339377326, "supercell": 441, "dopant_chemical_potential": -12.932701305, "eform": 4.069619614999999, "hostenergy": -341.95044951, "host_spacegroup": 53, "spin": 0, "converged": true}


unique_id: 8b09733c5292b84be5d1ac7f6210cbef
username: fafb
key_value_pairs:
  {"name": "MoSSe_I_ads0", "host": "MoSSe", "dopant": "I", "site": "ads0", "depth": 2.6676406210156562, "conv1": -0.00401451, "conv2": -6.215060000000001e-05, "en1": -335.91830217, "en2": -335.90789983, "defecttype": "adsorbate", "extension_factor": 1.040509839563133, "supercell": 441, "dopant_chemical_potential": -1.522929255, "eform": 0.8386691850000065, "hostenergy": -335.22363976, "host_spacegroup": 156, "spin": 1, "converged": true}


unique_id: c35213b630a3ee8705916c336fb85c48
username: fafb
key_value_pairs:
  {"name": "NiSe2_P_ads0", "host": "NiSe2", "dopant": "P", "site": "ads0", "depth": 2.520936038148891, "conv1": -0.00416375, "conv2": -8.325430000000001e-05, "en1": -122.97134276, "en2": -122.98296544, "defecttype": "adsorbate", "extension_factor": 1.0142388667002855, "supercell": 331, "dopant_chemical_potential": -5.37555892, "eform": 2.059324380000003, "hostenergy": -119.66673090000002, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 4b19b9a8a94dfb17c1926f58cf2448ba
username: fafb
key_value_pairs:
  {"name": "MoSSe_Tb_ads3", "host": "MoSSe", "dopant": "Tb", "site": "ads3", "depth": -2.6849578862333354, "conv1": -0.00189601, "conv2": -1.54872e-05, "en1": -336.52912153, "en2": -336.37268076, "defecttype": "adsorbate", "extension_factor": 0.9368296165828928, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -335.22363976, "host_spacegroup": 156, "spin": 3, "converged": true}


unique_id: f98da130b27531aacdea58e35198c1fa
username: fafb
key_value_pairs:
  {"name": "MoSSe_Zr_int2", "host": "MoSSe", "dopant": "Zr", "site": "int2", "depth": -0.8781145107131059, "conv1": -0.000641552, "conv2": -0.000181752, "en1": -337.92546814, "en2": -337.96659673, "defecttype": "interstitial", "extension_factor": 1.2095707766874413, "supercell": 441, "dopant_chemical_potential": -8.521698665, "eform": 5.7787416950000345, "hostenergy": -335.22363976, "host_spacegroup": 156, "spin": 0, "converged": true}


unique_id: 7165e90f16961f334c8f3337041f265d
username: fafb
key_value_pairs:
  {"name": "Re4S8_Zn_ads0", "host": "Re4S8", "dopant": "Zn", "site": "ads0", "depth": 2.789246680131188, "conv1": -0.00444553, "conv2": -0.00244136, "en1": -357.4218119, "en2": -357.45980092, "defecttype": "adsorbate", "extension_factor": 1.1640449322992583, "supercell": 221, "dopant_chemical_potential": -1.09682738, "eform": 1.080495129999995, "hostenergy": -357.44346867, "host_spacegroup": 2, "spin": 0, "converged": true}


unique_id: 6ea4706dc982703503bed1119579dad3
username: fafb
key_value_pairs:
  {"name": "MoSSe_Pm_ads3", "host": "MoSSe", "dopant": "Pm", "site": "ads3", "depth": -2.6657599125251727, "conv1": -0.00160634, "conv2": -5.35221e-06, "en1": -336.74783757, "en2": -336.74164475, "defecttype": "adsorbate", "extension_factor": 0.9310401882083076, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -335.22363976, "host_spacegroup": 156, "spin": 3, "converged": true}


unique_id: 720309e2ad08005840cfb73444a6c1de
username: fafb
key_value_pairs:
  {"name": "O2Ti_Tc_ads0", "host": "TiO2", "dopant": "Tc", "site": "ads0", "depth": 2.9538389753682344, "conv1": -0.000763001, "conv2": 0.00452117, "en1": -428.43561348, "en2": -428.39942716, "defecttype": "adsorbate", "extension_factor": 1.0010309204185344, "supercell": 441, "dopant_chemical_potential": -10.341723195, "eform": 5.587247935000009, "hostenergy": -423.6449519, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: c499c4895cba668a2a51d48298faeeaf
username: fafb
key_value_pairs:
  {"name": "PtS2_P_int2", "host": "PtS2", "dopant": "P", "site": "int2", "depth": 0.8491912867374826, "conv1": -0.029087, "conv2": -0.000538788, "en1": -140.49547038, "en2": -140.64899693, "defecttype": "interstitial", "extension_factor": 1.1330700967522342, "supercell": 331, "dopant_chemical_potential": -5.37555892, "eform": 4.5813807399999815, "hostenergy": -139.85481875, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: ec4abafcbc5bd8bbafd340d5663e0084
username: fafb
key_value_pairs:
  {"name": "PtSe2_Bi_int0", "host": "PtSe2", "dopant": "Bi", "site": "int0", "depth": 0.019853793936808802, "conv1": -1.34832, "conv2": 0.963546, "en1": -123.28543977, "en2": -126.14861603, "defecttype": "interstitial", "extension_factor": 2.789087898304246, "supercell": 331, "dopant_chemical_potential": -3.8828783716666666, "eform": 7.2918351916666815, "hostenergy": -129.55757285, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 57900f220c0345b00e17108c7e0b64f8
username: fafb
key_value_pairs:
  {"name": "PtS2_In_int2", "host": "PtS2", "dopant": "In", "site": "int2", "depth": 1.1614910955590345, "conv1": -3.51108, "conv2": -2.80167, "en1": -145.31637144, "en2": -146.37596643, "defecttype": "adsorbate", "extension_factor": 1.2432961715612303, "supercell": 331, "dopant_chemical_potential": -2.5362335, "eform": -3.984914180000013, "hostenergy": -139.85481875, "host_spacegroup": 164, "spin": -1, "converged": false}


unique_id: 1ddda21127d0dc5775ed5c80c3b1ee2c
username: fafb
key_value_pairs:
  {"name": "Pd2Se4_Al_int0", "host": "Pd2Se4", "dopant": "Al", "site": "int0", "depth": -2.1749306038067107, "conv1": -0.0634372, "conv2": -0.0952985, "en1": -104.86748952, "en2": -104.81044334, "defecttype": "adsorbate", "extension_factor": 3.088250601600443, "supercell": 221, "dopant_chemical_potential": -3.7374191225, "eform": 3.227306892499996, "hostenergy": -104.30033111, "host_spacegroup": 14, "spin": 1, "converged": false}


unique_id: 9e331a55a5a0ab871681d0e740002013
username: fafb
key_value_pairs:
  {"name": "O2Ti_Au_ads0", "host": "TiO2", "dopant": "Au", "site": "ads0", "depth": 3.1742512886298506, "conv1": -0.00308662, "conv2": -8.70884e-05, "en1": -424.03536629, "en2": -424.039826, "defecttype": "adsorbate", "extension_factor": 1.02734189383438, "supercell": 441, "dopant_chemical_potential": -3.2074311425, "eform": 2.8125570425000186, "hostenergy": -423.6449519, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: ddd92ae934ae4dffea9e87a5135c50d7
username: fafb
key_value_pairs:
  {"name": "PtSe2_Sm_ads0", "host": "PtSe2", "dopant": "Sm", "site": "ads0", "depth": 2.999506669334523, "conv1": -0.00154556, "conv2": -4.81757e-05, "en1": -131.20452591, "en2": -131.21226246, "defecttype": "adsorbate", "extension_factor": 0.921716929410742, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -129.55757285, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: d3ded62fe518e53c151cd473e00f2ba0
username: fafb
key_value_pairs:
  {"name": "O2Ti_Sc_ads1", "host": "TiO2", "dopant": "Sc", "site": "ads1", "depth": 4.931226597939994, "conv1": -1.391, "conv2": -0.00633012, "en1": -427.74462926, "en2": -426.40221853, "defecttype": "adsorbate", "extension_factor": 1.5003741537811564, "supercell": 441, "dopant_chemical_potential": -6.249091255, "eform": 3.491824624999996, "hostenergy": -423.6449519, "host_spacegroup": 164, "spin": -1, "converged": false}


unique_id: dd4698285e71ddd63f65916a46cfb607
username: fafb
key_value_pairs:
  {"name": "MoSSe_H_ads2", "host": "MoSSe", "dopant": "H", "site": "ads2", "depth": 0.8838946859284184, "conv1": -0.0235975, "conv2": -0.0150375, "en1": -335.75670015, "en2": -335.70577478, "defecttype": "interstitial", "extension_factor": 1.02065105843102, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": 2.913231377500013, "hostenergy": -335.22363976, "host_spacegroup": 156, "spin": 1, "converged": true}


unique_id: 2dd88c60857679d0b5255e068107db12
username: fafb
key_value_pairs:
  {"name": "P4_Sm_ads1", "host": "P4", "dopant": "Sm", "site": "ads1", "depth": 2.5389475660408047, "conv1": -0.00493325, "conv2": -0.0015134, "en1": -345.87384167, "en2": -345.89673158, "defecttype": "adsorbate", "extension_factor": 0.9013613522647402, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -341.95044951, "host_spacegroup": 53, "spin": 1, "converged": true}


unique_id: 4de4798bd53e591e12575333f851885c
username: fafb
key_value_pairs:
  {"name": "PtSe2_P_ads2", "host": "PtSe2", "dopant": "P", "site": "ads2", "depth": 2.013193958588129, "conv1": -0.00234476, "conv2": -8.765540000000001e-05, "en1": -132.15667633, "en2": -132.16981577, "defecttype": "adsorbate", "extension_factor": 1.285187600303594, "supercell": 331, "dopant_chemical_potential": -5.37555892, "eform": 2.763316, "hostenergy": -129.55757285, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: df52aaed02c61b8676f68ef51440cea7
username: fafb
key_value_pairs:
  {"name": "PtS2_Pt_ads2", "host": "PtS2", "dopant": "Pt", "site": "ads2", "depth": 0.0260556114403108, "conv1": -0.00454154, "conv2": -9.31854e-05, "en1": -142.98962967, "en2": -142.98593939, "defecttype": "interstitial", "extension_factor": 1.063259780971773, "supercell": 331, "dopant_chemical_potential": -6.1156370275, "eform": 2.9845163874999936, "hostenergy": -139.85481875, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 9da05fc0b2036052a526a2a01a721583
username: fafb
key_value_pairs:
  {"name": "PtS2_Al_ads0", "host": "PtS2", "dopant": "Al", "site": "ads0", "depth": 2.914682987705063, "conv1": -0.00275504, "conv2": -0.00043645, "en1": -141.43488486, "en2": -141.43670091, "defecttype": "adsorbate", "extension_factor": 1.0142014212748824, "supercell": 331, "dopant_chemical_potential": -3.7374191225, "eform": 2.1555369624999794, "hostenergy": -139.85481875, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: da7e579cef8dbd0a023a141f35b96967
username: fafb
key_value_pairs:
  {"name": "MoSSe_Zn_ads0", "host": "MoSSe", "dopant": "Zn", "site": "ads0", "depth": 2.9096740543694155, "conv1": -0.0038818, "conv2": -4.55609e-05, "en1": -335.24260393, "en2": -335.25539079, "defecttype": "adsorbate", "extension_factor": 1.1634694937287609, "supercell": 441, "dopant_chemical_potential": -1.09682738, "eform": 1.0650763500000473, "hostenergy": -335.22363976, "host_spacegroup": 156, "spin": 0, "converged": true}


unique_id: b2f476ba8a4b1e7110244949d72943b4
username: fafb
key_value_pairs:
  {"name": "NiSe2_Sn_ads1", "host": "NiSe2", "dopant": "Sn", "site": "ads1", "depth": 2.5392213611935994, "conv1": -0.0038655, "conv2": 0.000268617, "en1": -122.4869056, "en2": -122.48537654, "defecttype": "adsorbate", "extension_factor": 1.0301597620644751, "supercell": 331, "dopant_chemical_potential": -3.846099155, "eform": 1.0274535150000004, "hostenergy": -119.66673090000002, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: bbf3bf7c741b1d2fea0a17d9b68a5506
username: fafb
key_value_pairs:
  {"name": "Re4S8_Zr_int2", "host": "Re4S8", "dopant": "Zr", "site": "int2", "depth": 0.5535386055771581, "conv1": -0.0332648, "conv2": -0.000368846, "en1": -363.29865019, "en2": -363.70572733, "defecttype": "interstitial", "extension_factor": 1.1962784197445664, "supercell": 221, "dopant_chemical_potential": -8.521698665, "eform": 2.2594400050000143, "hostenergy": -357.44346867, "host_spacegroup": 2, "spin": 0, "converged": true}


unique_id: f9b056a686999b248a9c00e87b6cdabf
username: fafb
key_value_pairs:
  {"name": "MoSSe_Pb_ads4", "host": "MoSSe", "dopant": "Pb", "site": "ads4", "depth": -2.2329238575731956, "conv1": -3.73706, "conv2": -4.515280000000001, "en1": -343.12476973, "en2": -345.25994017, "defecttype": "adsorbate", "extension_factor": 1.028601970330746, "supercell": 441, "dopant_chemical_potential": -3.554778985, "eform": -6.481521424999968, "hostenergy": -335.22363976, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 551cd9709cf110da4117414449517c6f
username: fafb
key_value_pairs:
  {"name": "NiSe2_Dy_int0", "host": "NiSe2", "dopant": "Dy", "site": "int0", "depth": 0.16391956793704124, "conv1": -0.0265890999999999, "conv2": -0.000804663, "en1": -124.76818346, "en2": -124.49317451, "defecttype": "interstitial", "extension_factor": 1.9223211905440216, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -119.66673090000002, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 82493fc817c9c81c9db4dbed5722748a
username: fafb
key_value_pairs:
  {"name": "Se2Sn_Re_int0", "host": "SnSe2", "dopant": "Re", "site": "int0", "depth": 4.0461625987665015e-05, "conv1": -0.0460847, "conv2": -0.0156964, "en1": -111.02792634, "en2": -111.12191287, "defecttype": "interstitial", "extension_factor": 1.2033536906098925, "supercell": 331, "dopant_chemical_potential": -12.42760037, "eform": 4.45557256, "hostenergy": -103.14988506, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 28bb389dcfaea2e61e479fcff052a843
username: fafb
key_value_pairs:
  {"name": "S2Zr_Lu_int0", "host": "ZrS2", "dopant": "Lu", "site": "int0", "depth": 0.0002498931665758327, "conv1": 0.000859702, "conv2": -9.67795e-05, "en1": -193.72714038, "en2": -193.73945931, "defecttype": "interstitial", "extension_factor": 1.4900083234199528, "supercell": 331, "dopant_chemical_potential": -4.452474715, "eform": 2.1508965049999977, "hostenergy": -191.4378811, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 845c56ba708d64b2b6545fb8c0b43bd4
username: fafb
key_value_pairs:
  {"name": "Se2Sn_Er_ads1", "host": "SnSe2", "dopant": "Er", "site": "ads1", "depth": 1.867523093717779, "conv1": 0.00413304, "conv2": 0.0706962, "en1": -107.68253933, "en2": -107.61343965, "defecttype": "adsorbate", "extension_factor": 0.8788721920159295, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -103.14988506, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 3a4f8150687f0e77f405fe07e7e2b5f4
username: fafb
key_value_pairs:
  {"name": "S2Zr_Hg_ads0", "host": "ZrS2", "dopant": "Hg", "site": "ads0", "depth": 3.160738701440597, "conv1": 0.000254722, "conv2": -0.00573235, "en1": -191.44378605, "en2": -191.46072612, "defecttype": "adsorbate", "extension_factor": 1.1533022733761276, "supercell": 331, "dopant_chemical_potential": -0.183595435, "eform": 0.1607504149999945, "hostenergy": -191.4378811, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 677179293bb2fde23099eab0817d1031
username: fafb
key_value_pairs:
  {"name": "S2Ti_Mo_ads1", "host": "TiS2", "dopant": "Mo", "site": "ads1", "depth": 1.895996481468681, "conv1": -0.0116922, "conv2": 0.0165787999999999, "en1": -185.32891767, "en2": -185.28714469, "defecttype": "adsorbate", "extension_factor": 0.8984605045626562, "supercell": 331, "dopant_chemical_potential": -10.90733766, "eform": 2.393305850000022, "hostenergy": -176.77311288, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: c88ed016761d1729e6960e7ed1985e3f
username: fafb
key_value_pairs:
  {"name": "Re4Se8_Ni_int2", "host": "Re4Se8", "dopant": "Ni", "site": "int2", "depth": -0.9609477827369778, "conv1": 0.000654914, "conv2": -8.33573e-05, "en1": -332.75360564, "en2": -332.79436553, "defecttype": "interstitial", "extension_factor": 1.0596821946793795, "supercell": 221, "dopant_chemical_potential": -5.469610195, "eform": 2.184746424999984, "hostenergy": -329.50950176, "host_spacegroup": 2, "spin": 0, "converged": true}


unique_id: 8d1fc7d643bf3955c02b8784b3a792a3
username: fafb
key_value_pairs:
  {"name": "Re4Se8_Ge_int0", "host": "Re4Se8", "dopant": "Ge", "site": "int0", "depth": -0.4354013734010489, "conv1": 0.00778538, "conv2": 0.0752653, "en1": -307.22192444, "en2": -309.10668573, "defecttype": "interstitial", "extension_factor": 1.7063073027823412, "supercell": 221, "dopant_chemical_potential": -4.507869405, "eform": 24.910685435, "hostenergy": -329.50950176, "host_spacegroup": 2, "spin": 6, "converged": true}


unique_id: 87d19f7669e35da8ff18bdbcc7591fc7
username: fafb
key_value_pairs:
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