# systems

unique_id: a51ed99369e397a1dcf5ca1238af264f
username: fafb
key_value_pairs:
  {"name": "MoTe2_K_int4", "host": "MoTe2", "dopant": "K", "site": "int4", "depth": 0.0001843990889009961, "conv1": -0.00343223, "conv2": -1.30589e-05, "en1": -156.06437122, "en2": -156.06543627, "defecttype": "interstitial", "extension_factor": 1.080085242523762, "supercell": 331, "dopant_chemical_potential": -1.04398594, "eform": 8.282039130000017, "hostenergy": -163.30348946, "host_spacegroup": 187, "spin": 1, "converged": true}


unique_id: ce6732f431621bf45d098084f5e59eb3
username: fafb
key_value_pairs:
  {"name": "NbS2_Tb_int4", "host": "NbS2", "dopant": "Tb", "site": "int4", "depth": 0.0007203948597813286, "conv1": 0.0352668, "conv2": -9.56485e-05, "en1": -193.90289712, "en2": -193.94372913, "defecttype": "interstitial", "extension_factor": 1.0860747712948864, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -195.32237769, "host_spacegroup": 187, "spin": 0, "converged": true}


unique_id: 71659162d858949eb09148f6b0892637
username: fafb
key_value_pairs:
  {"name": "Te2W_O_int0", "host": "WTe2", "dopant": "O", "site": "int0", "depth": -0.00016844000102220647, "conv1": -0.00257798, "conv2": -7.53635e-05, "en1": -181.48900653, "en2": -181.49704013, "defecttype": "interstitial", "extension_factor": 1.0370324074351942, "supercell": 331, "dopant_chemical_potential": -4.953416425, "eform": -1.2904515249999804, "hostenergy": -175.25317218, "host_spacegroup": 187, "spin": 0, "converged": true}


unique_id: 44c6c42ed8be099bcecc6767df69dc2f
username: fafb
key_value_pairs:
  {"name": "NbSe2_Fe_ads2", "host": "NbSe2", "dopant": "Fe", "site": "ads2", "depth": 1.1889107703811868, "conv1": -0.00239126, "conv2": 0.112224, "en1": -186.56359127, "en2": -185.4277919, "defecttype": "adsorbate", "extension_factor": 0.7699736830780058, "supercell": 331, "dopant_chemical_potential": -8.24112909, "eform": 1.6695344300000112, "hostenergy": -178.85619724, "host_spacegroup": 187, "spin": -5, "converged": true}


unique_id: cde7f7cd6ee6913532a0b4361d339a4e
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Si_ads2", "host": "Bi2I6", "dopant": "Si", "site": "ads2", "depth": 0.8177710863206537, "conv1": -0.280928, "conv2": -0.6354489999999999, "en1": -91.0764767, "en2": -92.35448019, "defecttype": "interstitial", "extension_factor": 1.0919854033588767, "supercell": 221, "dopant_chemical_potential": -5.420370725, "eform": -3.5259768049999973, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 5cdddc4b9f23c5f773e7f283bcfe40d3
username: fafb
key_value_pairs:
  {"name": "Bi2I6_La_int1", "host": "Bi2I6", "dopant": "La", "site": "int1", "depth": -0.004728830898086466, "conv1": -0.86006, "conv2": 0.438264, "en1": -96.55400895, "en2": -95.84834937, "defecttype": "interstitial", "extension_factor": 1.297765893690927, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 8f990c500a841ba9eef83a800414dde2
username: fafb
key_value_pairs:
  {"name": "CMo2O2_S_ads0", "host": "Mo2CO2", "dopant": "S", "site": "ads0", "depth": 1.7032595904495695, "conv1": -0.000385619, "conv2": -0.0101002999999999, "en1": -731.73404126, "en2": -731.72814324, "defecttype": "adsorbate", "extension_factor": 1.0156114387843171, "supercell": 441, "dopant_chemical_potential": -3.50545684, "eform": 1.099743939999974, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: c5c47cdcd67f241fbe6a19bcd39b9779
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Hf_ads2", "host": "Nb2CO2", "dopant": "Hf", "site": "ads2", "depth": 2.546031432523889, "conv1": 0.0225886, "conv2": -0.00194665, "en1": -771.58558779, "en2": -771.71675525, "defecttype": "adsorbate", "extension_factor": 1.483757037779427, "supercell": 441, "dopant_chemical_potential": -9.92359994, "eform": 5.936845359999976, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 41e473e27c291b33f3a0953dfb7250af
username: fafb
key_value_pairs:
  {"name": "BiITe_Er_ads0", "host": "BiITe", "dopant": "Er", "site": "ads0", "depth": 2.5298298575855136, "conv1": -0.00498136, "conv2": -0.00119838, "en1": -88.38853846, "en2": -88.42280564, "defecttype": "adsorbate", "extension_factor": 0.9565118300360074, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": true}


unique_id: 3f4e19868ef8111e807ff3ff796a3212
username: fafb
key_value_pairs:
  {"name": "As2_Mn_int1", "host": "As2", "dopant": "Mn", "site": "int1", "depth": 2.151031727964461e-05, "conv1": -0.00281438, "conv2": -0.000367464, "en1": -86.75104475, "en2": -86.80684498, "defecttype": "interstitial", "extension_factor": 1.0651054917052387, "supercell": 331, "dopant_chemical_potential": -8.9133661725, "eform": 1.728324572500009, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 8e4cafcc1c85f879122e250443bd06a8
username: fafb
key_value_pairs:
  {"name": "As2_Ho_ads1", "host": "As2", "dopant": "Ho", "site": "ads1", "depth": 2.860310286919949, "conv1": -0.0117966, "conv2": -0.00086292, "en1": -83.3532342, "en2": -83.34001702, "defecttype": "adsorbate", "extension_factor": 0.8402961475096935, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 2cf427d18f4663b5df79ec249115ea43
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ni_int1", "host": "Nb2CO2", "dopant": "Ni", "site": "int1", "depth": 0.01167595394686554, "conv1": 1.6922700000000002, "conv2": -1.13118, "en1": -748.27522902, "en2": -754.38216253, "defecttype": "interstitial", "extension_factor": 1.4769650660083944, "supercell": 441, "dopant_chemical_potential": -5.469610195, "eform": 18.817448335000023, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 23d0a6a1035e787aeb1081565f955309
username: fafb
key_value_pairs:
  {"name": "BiITe_Re_int1", "host": "BiITe", "dopant": "Re", "site": "int1", "depth": -0.06760307589666349, "conv1": -0.00794668, "conv2": 0.0004019869999999, "en1": -94.18134365, "en2": -94.45371401, "defecttype": "interstitial", "extension_factor": 1.1673595733772573, "supercell": 331, "dopant_chemical_potential": -12.42760037, "eform": 5.5395787200000015, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 3, "converged": true}


unique_id: 7fb619e52a166c3f16de301c4c11c33f
username: fafb
key_value_pairs:
  {"name": "As2_Ti_int1", "host": "As2", "dopant": "Ti", "site": "int1", "depth": -0.0024580697224219758, "conv1": -0.00232952, "conv2": -0.000924713, "en1": -85.50572305, "en2": -85.50131899, "defecttype": "interstitial", "extension_factor": 1.0778890565979111, "supercell": 331, "dopant_chemical_potential": -7.834724325, "eform": 1.9552087150000013, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 253a729fd0298cd70a7e42eb25759c18
username: fafb
key_value_pairs:
  {"name": "As2_O_ads0", "host": "As2", "dopant": "O", "site": "ads0", "depth": 2.869891684839469, "conv1": -0.00621564, "conv2": -0.00361511, "en1": -85.4497693, "en2": -85.64391435, "defecttype": "adsorbate", "extension_factor": 0.8521038546512107, "supercell": 331, "dopant_chemical_potential": -4.953416425, "eform": -1.0686945449999996, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: fab027d487d8002fbdc69e72fcc2cea4
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_H_ads0", "host": "Ti2CO2", "dopant": "H", "site": "ads0", "depth": 1.4195036309994291, "conv1": -0.00410461, "conv2": -3.34571e-05, "en1": -722.79942354, "en2": -722.81260276, "defecttype": "adsorbate", "extension_factor": 1.0240032916556094, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": -173.47192783249997, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: e6ebcf81cfb79262d1a9a6f5cf292c42
username: fafb
key_value_pairs:
  {"name": "BiITe_As_ads5", "host": "BiITe", "dopant": "As", "site": "ads5", "depth": -1.3746337394246049, "conv1": -0.594167, "conv2": 0.767602, "en1": -93.06882668, "en2": -92.83969211, "defecttype": "adsorbate", "extension_factor": 1.1368332211901635, "supercell": 331, "dopant_chemical_potential": -4.681127165, "eform": -0.5928725850000012, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 9891de40cb46fb5dfe8ca2a58e1c0017
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Pt_int4", "host": "Bi2I6", "dopant": "Pt", "site": "int4", "depth": -0.004513237194612457, "conv1": -1.4083, "conv2": -1.09575, "en1": -90.34310133, "en2": -91.69998523, "defecttype": "interstitial", "extension_factor": 1.0210248260434172, "supercell": 221, "dopant_chemical_potential": -6.1156370275, "eform": -2.176215542499989, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 25e094fc8ff3aa1048714b642b26f5f5
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Mo_int0", "host": "Ti2CO2", "dopant": "Mo", "site": "int0", "depth": 0.011257767560257008, "conv1": -0.415306, "conv2": -0.0339941999999999, "en1": -721.97046564, "en2": -725.66238662, "defecttype": "interstitial", "extension_factor": 1.415845933833009, "supercell": 441, "dopant_chemical_potential": -10.90733766, "eform": -168.80974042999995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: a3e982b71e68d5df7ed6d25d6eea9bee
username: fafb
key_value_pairs:
  {"name": "C2H2_Mo_int2", "host": "C2H2", "dopant": "Mo", "site": "int2", "depth": 0.12641674089374944, "conv1": 7.118180000000001, "conv2": -1.4286, "en1": -299.87335978, "en2": -340.79833768, "defecttype": "interstitial", "extension_factor": 9.405134297175412, "supercell": 441, "dopant_chemical_potential": -10.90733766, "eform": 79.23018368000005, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 16, "converged": false}


unique_id: 7dc513befbc5d43de83d53dd18e83bd5
username: fafb
key_value_pairs:
  {"name": "C3Nb4_C_int1", "host": "Nb4C3", "dopant": "C", "site": "int1", "depth": 0.2087894141463648, "conv1": 0.0204819, "conv2": -6.63149e-05, "en1": -1129.70988011, "en2": -1129.83809859, "defecttype": "interstitial", "extension_factor": 1.0759279807501487, "supercell": 441, "dopant_chemical_potential": -9.2282470075, "eform": 4.588115797499837, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: f02a583e7b60f0fac5885d59baff13d5
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Mo_ads2", "host": "Nb4C3", "dopant": "Mo", "site": "ads2", "depth": 1.4988567829111032, "conv1": -0.00405599, "conv2": 0.0333881, "en1": -1133.89634097, "en2": -1130.0014322, "defecttype": "adsorbate", "extension_factor": 0.9312665471046446, "supercell": 441, "dopant_chemical_potential": -10.90733766, "eform": 6.103872839999955, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: f154466bc2e8ed8886ec11346d1019d4
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Na_ads2", "host": "Bi2I6", "dopant": "Na", "site": "ads2", "depth": 1.8126782033959448, "conv1": -0.339534, "conv2": 0.453159, "en1": -87.9287733, "en2": -87.50875817, "defecttype": "adsorbate", "extension_factor": 1.0082406724911717, "supercell": 221, "dopant_chemical_potential": -1.3120441066666666, "eform": -2.7885814033333194, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: a77d945ca726ffefe3c52297674a2aee
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Xe_int3", "host": "Bi2I6", "dopant": "Xe", "site": "int3", "depth": 0.47932257754079144, "conv1": -0.000311155, "conv2": 0.00369583, "en1": -81.39416236, "en2": -81.5827341, "defecttype": "interstitial", "extension_factor": 1.2660109042415415, "supercell": 221, "dopant_chemical_potential": -0.04017684, "eform": 1.8655754000000109, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": true}


unique_id: 4e02c79ca8b503d5731430e797b41027
username: fafb
key_value_pairs:
  {"name": "CMo2O2_N_int0", "host": "Mo2CO2", "dopant": "N", "site": "int0", "depth": -0.004999781632207592, "conv1": -0.0337244, "conv2": -0.0446890999999999, "en1": -733.69518334, "en2": -734.71605265, "defecttype": "interstitial", "extension_factor": 1.150688547194176, "supercell": 441, "dopant_chemical_potential": -8.34141351, "eform": 2.947791199999932, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 9fe9e836eec605cc4c2c72579b33ca0d
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ta_int0", "host": "Nb2CO2", "dopant": "Ta", "site": "int0", "depth": 0.07283790210041932, "conv1": 0.00583558, "conv2": -0.0022852, "en1": -762.18297635, "en2": -762.17499125, "defecttype": "interstitial", "extension_factor": 1.8408151688371293, "supercell": 441, "dopant_chemical_potential": -11.81970551, "eform": 17.374714930000028, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 9, "converged": true}


unique_id: cccb8b0c750db7c0970c8652db4c9a87
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Be_ads1", "host": "Nb2CO2", "dopant": "Be", "site": "ads1", "depth": 1.25881033643583, "conv1": 0.00312213, "conv2": 0.0003530919999999, "en1": -767.87977655, "en2": -767.97005022, "defecttype": "adsorbate", "extension_factor": 1.2141613273517708, "supercell": 441, "dopant_chemical_potential": -3.758531975, "eform": 3.51848242500002, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 72b9ef0050d1b15cdf1d33813d35b72c
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Gd_int1", "host": "Nb2CO2", "dopant": "Gd", "site": "int1", "depth": 0.058379518313249425, "conv1": -0.120611, "conv2": -0.00536033, "en1": -752.71857535, "en2": -752.85206372, "defecttype": "interstitial", "extension_factor": 1.356916221998429, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: dab991861e5cf7f9a728a243eb6ce765
username: fafb
key_value_pairs:
  {"name": "BiITe_Nb_ads3", "host": "BiITe", "dopant": "Nb", "site": "ads3", "depth": -2.2673276410540466, "conv1": 1.21919, "conv2": 0.808545, "en1": -93.84447148, "en2": -95.90128274, "defecttype": "adsorbate", "extension_factor": 0.9817703752185216, "supercell": 331, "dopant_chemical_potential": -10.22726841, "eform": 1.891678030000001, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 64bbebfde1b2f72e2072971d0ca38a72
username: fafb
key_value_pairs:
  {"name": "C2H2_B_int0", "host": "C2H2", "dopant": "B", "site": "int0", "depth": -0.00034974196671758905, "conv1": -0.00489338, "conv2": -0.00229982, "en1": -403.79835187, "en2": -403.8167479, "defecttype": "interstitial", "extension_factor": 1.0650493701894828, "supercell": 441, "dopant_chemical_potential": -6.7059564875, "eform": 12.010392287500023, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 18acbba85e3250e2241f0b9f2dd00954
username: fafb
key_value_pairs:
  {"name": "C2H2_Ti_int0", "host": "C2H2", "dopant": "Ti", "site": "int0", "depth": -0.3525189836674068, "conv1": -0.128168, "conv2": -0.0183225, "en1": -398.46933216, "en2": -399.09449233, "defecttype": "interstitial", "extension_factor": 1.2160235384083518, "supercell": 441, "dopant_chemical_potential": -7.834724325, "eform": 17.861415695000037, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: db5535bbede7c24d717b22104d07b23c
username: fafb
key_value_pairs:
  {"name": "BiITe_Br_ads1", "host": "BiITe", "dopant": "Br", "site": "ads1", "depth": 1.7954261852071007, "conv1": -0.00695453, "conv2": -0.760626, "en1": -89.8283105, "en2": -90.31757705, "defecttype": "adsorbate", "extension_factor": 1.0435221125788252, "supercell": 331, "dopant_chemical_potential": -1.64240752625, "eform": -1.1094771637499972, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": true}


unique_id: 82f23ead091af30d664ba059c6736f84
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ti_ads0", "host": "Nb4C3", "dopant": "Ti", "site": "ads0", "depth": 1.676352381479712, "conv1": 0.0893781999999999, "conv2": 0.00917113, "en1": -1127.9543041, "en2": -1128.01240296, "defecttype": "adsorbate", "extension_factor": 1.2144419688765138, "supercell": 441, "dopant_chemical_potential": -7.834724325, "eform": 5.020288744999991, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": -3, "converged": false}


unique_id: 8961f60cce5e0a0ef182270f4d48245d
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ti_int0", "host": "Mo2CO2", "dopant": "Ti", "site": "int0", "depth": 0.03928431996581732, "conv1": -0.0121916, "conv2": 0.00648526, "en1": -725.47095355, "en2": -728.59503904, "defecttype": "interstitial", "extension_factor": 2.4648812571149694, "supercell": 441, "dopant_chemical_potential": -7.834724325, "eform": 8.562115625000022, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 10, "converged": true}


unique_id: 173017eac07ba0a312f63f567c431a89
username: fafb
key_value_pairs:
  {"name": "C2H2_Mn_int0", "host": "C2H2", "dopant": "Mn", "site": "int0", "depth": -0.01791868099408981, "conv1": 0.0774053, "conv2": -0.201455, "en1": -403.36237355, "en2": -403.96281217, "defecttype": "interstitial", "extension_factor": 1.1182002971700449, "supercell": 441, "dopant_chemical_potential": -8.9133661725, "eform": 14.071737702500007, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: b9537b8ebcb48dda36a9b58682da608e
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ho_ads2", "host": "Ti2CO2", "dopant": "Ho", "site": "ads2", "depth": 3.6253131256256403, "conv1": 0.0206044, "conv2": 0.0926093, "en1": -720.17291439, "en2": -720.2695457000001, "defecttype": "adsorbate", "extension_factor": 1.5297793060524063, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": -2, "converged": true}


unique_id: eed78c74122d5b44f8a737bec9cf8224
username: fafb
key_value_pairs:
  {"name": "C2H2_Ho_ads0", "host": "C2H2", "dopant": "Ho", "site": "ads0", "depth": 2.9018879762376315, "conv1": -0.00294073, "conv2": 0.00225489, "en1": -409.52113151, "en2": -409.53830843, "defecttype": "adsorbate", "extension_factor": 1.0596788954838616, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 65be210a5ca16f08f051253375c9017f
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Mn_ads0", "host": "Nb4C3", "dopant": "Mn", "site": "ads0", "depth": 1.6530977294306348, "conv1": -0.00190129, "conv2": 0.00189406, "en1": -1132.4338279, "en2": -1132.45436915, "defecttype": "adsorbate", "extension_factor": 0.9452715169273114, "supercell": 441, "dopant_chemical_potential": -8.9133661725, "eform": 1.656964402499861, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 43b0d37da6e11b0e87c27854c219312f
username: fafb
key_value_pairs:
  {"name": "BiITe_Pd_ads0", "host": "BiITe", "dopant": "Pd", "site": "ads0", "depth": 2.2639884239434833, "conv1": -0.620644, "conv2": 0.00244146, "en1": -91.49153025, "en2": -90.88411864, "defecttype": "adsorbate", "extension_factor": 0.982840532296688, "supercell": 331, "dopant_chemical_potential": -5.223210975, "eform": 1.9047846950000027, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 72eda8e69d3bc2db6b26f929c66e7793
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ho_ads0", "host": "Mo2CO2", "dopant": "Ho", "site": "ads0", "depth": 1.8057575553236822, "conv1": 0.000998006, "conv2": -0.00858975, "en1": -734.05427043, "en2": -735.06927049, "defecttype": "adsorbate", "extension_factor": 0.9518799200351794, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 79253fc9c17c9afe41b0ae9669ebbe58
username: fafb
key_value_pairs:
  {"name": "BiITe_Co_ads4", "host": "BiITe", "dopant": "Co", "site": "ads4", "depth": -1.4992049473026863, "conv1": 0.701437, "conv2": 1.04691, "en1": -93.33812156, "en2": -93.11964342, "defecttype": "adsorbate", "extension_factor": 0.96426483911502, "supercell": 331, "dopant_chemical_potential": -7.035318725, "eform": 1.4813676649999967, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -3, "converged": false}


unique_id: d39216bf5a1b8480f77e37eb560ecb8d
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Mn_int0", "host": "Mo2CO2", "dopant": "Mn", "site": "int0", "depth": -0.052100287819003506, "conv1": -0.0206944999999999, "conv2": 0.00465161, "en1": -733.85693087, "en2": -735.09503981, "defecttype": "interstitial", "extension_factor": 1.4332778155405042, "supercell": 441, "dopant_chemical_potential": -8.9133661725, "eform": 3.14075670249998, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: ea82554cd45d270c68dcb3a58a18a6d0
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_I_ads2", "host": "Ti2CO2", "dopant": "I", "site": "ads2", "depth": 2.263941274781179, "conv1": -0.00742247, "conv2": -1.16512e-05, "en1": -719.4398894, "en2": -719.47632277, "defecttype": "adsorbate", "extension_factor": 1.2127252864831417, "supercell": 441, "dopant_chemical_potential": -1.522929255, "eform": -172.00808498499995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": -1, "converged": true}


unique_id: 3fdd92f90585310bc0401b0515fdfffc
username: fafb
key_value_pairs:
  {"name": "As2_I_ads1", "host": "As2", "dopant": "I", "site": "ads1", "depth": 3.8719996774517313, "conv1": -0.0205819, "conv2": -0.00161643, "en1": -81.10660841, "en2": -81.17777025, "defecttype": "adsorbate", "extension_factor": 1.1605714876210538, "supercell": 331, "dopant_chemical_potential": -1.522929255, "eform": -0.0330376149999918, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 93cd14a06fb4342b8c28098b2650e35d
username: fafb
key_value_pairs:
  {"name": "BiITe_Au_ads4", "host": "BiITe", "dopant": "Au", "site": "ads4", "depth": -1.6745425791927193, "conv1": 0.118958, "conv2": 0.640171, "en1": -90.36091242, "en2": -89.91069883, "defecttype": "adsorbate", "extension_factor": 0.9745298460581502, "supercell": 331, "dopant_chemical_potential": -3.2074311425, "eform": 0.8624246724999987, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 62c121c5d948f8e3dd56d4375bb8d448
username: fafb
key_value_pairs:
  {"name": "As2_Ce_int1", "host": "As2", "dopant": "Ce", "site": "int1", "depth": 0.012917295006210241, "conv1": -0.00161892, "conv2": -0.00116289, "en1": -82.81604867, "en2": -82.83180945, "defecttype": "interstitial", "extension_factor": 1.0944548056429613, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": -2, "converged": true}


unique_id: 76cb34a561413d8a8feb1f7688820468
username: fafb
key_value_pairs:
  {"name": "BiITe_Sc_ads5", "host": "BiITe", "dopant": "Sc", "site": "ads5", "depth": -1.5736216917089891, "conv1": 1.36388, "conv2": 0.16673, "en1": -101.13334507, "en2": -101.91642969, "defecttype": "adsorbate", "extension_factor": 0.9518989381717776, "supercell": 331, "dopant_chemical_potential": -6.249091255, "eform": -8.101646075000001, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 2, "converged": false}


unique_id: 12c13c873a30a7fcf5b148de19ad0225
username: fafb
key_value_pairs:
  {"name": "Bi2I6_W_int2", "host": "Bi2I6", "dopant": "W", "site": "int2", "depth": -0.1899542980394918, "conv1": -1.42108, "conv2": -1.08359, "en1": -96.02293882, "en2": -97.03934996, "defecttype": "interstitial", "extension_factor": 1.034784640178356, "supercell": 221, "dopant_chemical_potential": -12.932701305, "eform": -0.6985159949999886, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 92c9834e0cbef920e520679e4290872e
username: fafb
key_value_pairs:
  {"name": "BiITe_Sm_ads0", "host": "BiITe", "dopant": "Sm", "site": "ads0", "depth": 2.3979947945200024, "conv1": -0.517213, "conv2": 1.72101, "en1": -93.42783371, "en2": -91.62626314, "defecttype": "adsorbate", "extension_factor": 0.9622719297625614, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: c4f0ffa732d254554a712de0b9e709de
username: fafb
key_value_pairs:
  {"name": "As2_Dy_ads2", "host": "As2", "dopant": "Dy", "site": "ads2", "depth": 3.379348133954151, "conv1": -0.287233, "conv2": 0.0236463, "en1": -83.29004114, "en2": -83.83643871, "defecttype": "adsorbate", "extension_factor": 0.8592964972749662, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 6585e4637a255a73887f434ca9fcaa0f
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Sr_int3", "host": "Bi2I6", "dopant": "Sr", "site": "int3", "depth": 0.4762661219999366, "conv1": -0.330395, "conv2": 0.336757, "en1": -90.76471904, "en2": -90.4400871, "defecttype": "interstitial", "extension_factor": 1.1412053641621824, "supercell": 221, "dopant_chemical_potential": -1.6408387475, "eform": -5.391115692499993, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 6be44089933d86c4447257c44b09e41e
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Al_ads1", "host": "Nb2CO2", "dopant": "Al", "site": "ads1", "depth": 1.6146824210507924, "conv1": -0.00303465, "conv2": 0.00268216, "en1": -770.80188675, "en2": -770.78185871, "defecttype": "adsorbate", "extension_factor": 0.995016932980598, "supercell": 441, "dopant_chemical_potential": -3.7374191225, "eform": 0.6855610824999299, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 4e02219a647c2351ba42cba0fd728b52
username: fafb
key_value_pairs:
  {"name": "BiITe_F_ads3", "host": "BiITe", "dopant": "F", "site": "ads3", "depth": -1.9650745479774123, "conv1": -0.362649, "conv2": 0.554027, "en1": -90.39241386, "en2": -90.03589074, "defecttype": "adsorbate", "extension_factor": 1.007996234728132, "supercell": 331, "dopant_chemical_potential": -1.8299670325, "eform": -0.6402313474999994, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 7b5f2aa970ccb1441d1ac8e6c2606c03
username: fafb
key_value_pairs:
  {"name": "BiITe_Tl_ads3", "host": "BiITe", "dopant": "Tl", "site": "ads3", "depth": -2.5310596604614077, "conv1": 0.0123452, "conv2": 0.768946, "en1": -90.24284244, "en2": -90.24597378, "defecttype": "adsorbate", "extension_factor": 1.023152950080627, "supercell": 331, "dopant_chemical_potential": -2.229339995, "eform": -0.4509414249999999, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": true}


unique_id: 6ae352cd2cf456c45a166bc065f37204
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Cd_ads1", "host": "Bi2I6", "dopant": "Cd", "site": "ads1", "depth": 1.120901702039767, "conv1": 0.1026599999999999, "conv2": -0.4205939999999999, "en1": -87.22795158, "en2": -87.96957452, "defecttype": "adsorbate", "extension_factor": 0.9682153555342716, "supercell": 221, "dopant_chemical_potential": -0.76510757, "eform": -3.796334289999988, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: a724ec4241e23ca367e07098da100899
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Fe_int1", "host": "Bi2I6", "dopant": "Fe", "site": "int1", "depth": 0.003542685662472898, "conv1": -1.50332, "conv2": 0.624921, "en1": -93.94932172, "en2": -91.61675724, "defecttype": "interstitial", "extension_factor": 1.0863717148081955, "supercell": 221, "dopant_chemical_potential": -8.24112909, "eform": 0.0325045100000078, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 2, "converged": false}


unique_id: 5f329f3b4a6aa70bafbe56745dd77eb4
username: fafb
key_value_pairs:
  {"name": "Bi2I6_V_int0", "host": "Bi2I6", "dopant": "V", "site": "int0", "depth": -0.041069670100262426, "conv1": 0.141779, "conv2": 1.0812, "en1": -93.94089789, "en2": -92.5656185, "defecttype": "interstitial", "extension_factor": 1.164498592492499, "supercell": 221, "dopant_chemical_potential": -8.99443121, "eform": -0.1630546299999924, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 9b359e67325882f76a8bdb2f4f756587
username: fafb
key_value_pairs:
  {"name": "C2H2_Y_ads1", "host": "C2H2", "dopant": "Y", "site": "ads1", "depth": 2.8882960514350473, "conv1": 0.00266538, "conv2": 0.000218642, "en1": -411.46302654, "en2": -411.48553451, "defecttype": "adsorbate", "extension_factor": 1.2144921869445142, "supercell": 441, "dopant_chemical_potential": -6.42870606, "eform": 4.0643552500000375, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 362f451a4ca8fe908d2253091e637263
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Dy_ads1", "host": "Ti2CO2", "dopant": "Dy", "site": "ads1", "depth": 1.7604626185720178, "conv1": -0.00326506, "conv2": 0.00210107, "en1": -720.59061526, "en2": -720.60350367, "defecttype": "adsorbate", "extension_factor": 1.212494245778154, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: a1fc48b03aa966522ab6b89f3adcbc2d
username: fafb
key_value_pairs:
  {"name": "BiITe_Ag_int3", "host": "BiITe", "dopant": "Ag", "site": "int3", "depth": 0.5711237251938895, "conv1": 0.0328266, "conv2": 0.135364, "en1": -90.88256858, "en2": -90.19335862, "defecttype": "interstitial", "extension_factor": 1.0577278528565686, "supercell": 331, "dopant_chemical_potential": -2.7174974175, "eform": 0.0898311575000021, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": true}


unique_id: b717aa93176dcede27fdd84a9a70afea
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ce_ads0", "host": "Nb4C3", "dopant": "Ce", "site": "ads0", "depth": 1.7295380734402666, "conv1": 0.507073, "conv2": -0.125804, "en1": -1129.80557067, "en2": -1130.25413581, "defecttype": "adsorbate", "extension_factor": 0.955193445336969, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": -1, "converged": false}


unique_id: a9067b681e188a0319b2edf794344a91
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ce_int0", "host": "Mo2CO2", "dopant": "Ce", "site": "int0", "depth": -0.007852781168647682, "conv1": 0.00828552, "conv2": -0.0486691999999999, "en1": -722.95030977, "en2": -723.80890906, "defecttype": "interstitial", "extension_factor": 4.6278246903452365, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": -11, "converged": true}


unique_id: e33f058511c32f68655e078f7f0c6d1b
username: fafb
key_value_pairs:
  {"name": "C2H2_Ce_int0", "host": "C2H2", "dopant": "Ce", "site": "int0", "depth": -0.048344303816688916, "conv1": -0.104375, "conv2": -0.5643819999999999, "en1": -351.48771875, "en2": -374.42837785, "defecttype": "interstitial", "extension_factor": 1.261796962412213, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 4388ced46b5ac571df8e50b272b4e631
username: fafb
key_value_pairs:
  {"name": "C2H2_Sn_int2", "host": "C2H2", "dopant": "Sn", "site": "int2", "depth": 3.3557938888810757, "conv1": 0.0615711, "conv2": -0.0868529, "en1": -396.70849977, "en2": -397.34483387, "defecttype": "adsorbate", "extension_factor": 3.2353290612092014, "supercell": 441, "dopant_chemical_potential": -3.846099155, "eform": 15.622448985000016, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: b7a6df78d6da4e77676214c26c5f43af
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Sn_int0", "host": "Ti2CO2", "dopant": "Sn", "site": "int0", "depth": -0.02423775702536409, "conv1": -0.00585467, "conv2": -0.000372143, "en1": -714.01984044, "en2": -714.04882483, "defecttype": "interstitial", "extension_factor": 1.4520398077575436, "supercell": 441, "dopant_chemical_potential": -3.846099155, "eform": -164.2574171449999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 6e1602c7ef83ec1d81af9ae6b7cb723b
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Sn_ads2", "host": "Nb4C3", "dopant": "Sn", "site": "ads2", "depth": 1.610398206313702, "conv1": 2.73901, "conv2": -2.60637, "en1": -1135.84901656, "en2": -1139.24481466, "defecttype": "adsorbate", "extension_factor": 0.9941230665836136, "supercell": 441, "dopant_chemical_potential": -3.846099155, "eform": -10.200748125000064, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: f71e2e95f13cae813cffdd2239d79403
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Rh_ads2", "host": "Nb2CO2", "dopant": "Rh", "site": "ads2", "depth": 1.4971609659621319, "conv1": -0.00369719, "conv2": 0.0007147239999999, "en1": -771.14332771, "en2": -771.08407701, "defecttype": "adsorbate", "extension_factor": 0.9667463029640876, "supercell": 441, "dopant_chemical_potential": -7.24930329, "eform": 3.8952269499999934, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": -1, "converged": true}


unique_id: ff156543460289c96abd51859cead507
username: fafb
key_value_pairs:
  {"name": "BiITe_Eu_ads3", "host": "BiITe", "dopant": "Eu", "site": "ads3", "depth": -2.3993513909510025, "conv1": -0.2546719999999999, "conv2": 0.767677, "en1": -89.40278735, "en2": -89.11360264, "defecttype": "adsorbate", "extension_factor": 0.9626542251324324, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: c37cd3ec0d77f11bf40d53738b156976
username: fafb
key_value_pairs:
  {"name": "BiITe_Tc_ads4", "host": "BiITe", "dopant": "Tc", "site": "ads4", "depth": -1.6976313253487825, "conv1": -0.412419, "conv2": -1.1362, "en1": -96.01608595, "en2": -96.13083704, "defecttype": "adsorbate", "extension_factor": 0.9641987302587248, "supercell": 331, "dopant_chemical_potential": -10.341723195, "eform": 1.7765785149999966, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 3, "converged": false}


unique_id: 74add4fd32e2a2f876e8ca48887f7450
username: fafb
key_value_pairs:
  {"name": "Bi2I6_K_ads0", "host": "Bi2I6", "dopant": "K", "site": "ads0", "depth": 2.788260198049534, "conv1": 0.0311120999999999, "conv2": 0.552886, "en1": -87.0088938, "en2": -87.1099287, "defecttype": "adsorbate", "extension_factor": 0.9965461903405132, "supercell": 221, "dopant_chemical_potential": -1.04398594, "eform": -2.657810099999991, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": true}


unique_id: ab69c58837789558f5aa85312f18e900
username: fafb
key_value_pairs:
  {"name": "BiITe_Nd_ads1", "host": "BiITe", "dopant": "Nd", "site": "ads1", "depth": 2.0289147931210825, "conv1": 0.0044376, "conv2": -0.997037, "en1": -95.6855352, "en2": -97.32051204, "defecttype": "adsorbate", "extension_factor": 0.9513464531097684, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": true}


unique_id: 1af40d7009b3cdbdf429a050421dfc1e
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Sn_ads2", "host": "Bi2I6", "dopant": "Sn", "site": "ads2", "depth": 1.6613390932730734, "conv1": 0.750753, "conv2": -0.651949, "en1": -89.25865723, "en2": -90.07195917, "defecttype": "adsorbate", "extension_factor": 1.0754509816203182, "supercell": 221, "dopant_chemical_potential": -3.846099155, "eform": -2.8177273549999926, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 8b857096b2bb20daf3dd0446eb234b69
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ce_ads0", "host": "Bi2I6", "dopant": "Ce", "site": "ads0", "depth": 2.486243941867865, "conv1": -1.14058, "conv2": 1.49777, "en1": -93.44024981, "en2": -91.62165813, "defecttype": "adsorbate", "extension_factor": 1.0006437206109735, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 95f879110219e3c68d96a6ea4bc54c1f
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Y_ads1", "host": "Nb4C3", "dopant": "Y", "site": "ads1", "depth": 1.647544769451958, "conv1": -0.00183606, "conv2": -0.0002644959999999, "en1": -1131.26239338, "en2": -1131.2728613, "defecttype": "adsorbate", "extension_factor": 0.9386126706268832, "supercell": 441, "dopant_chemical_potential": -6.42870606, "eform": 0.3538121399999774, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 2f018fa68e734c25c1ed0df2f8e81272
username: fafb
key_value_pairs:
  {"name": "As2_Sr_ads2", "host": "As2", "dopant": "Sr", "site": "ads2", "depth": 3.70197088264041, "conv1": -0.00192069, "conv2": -0.000905459, "en1": -81.89832690000001, "en2": -81.92033255, "defecttype": "adsorbate", "extension_factor": 0.9340461932932628, "supercell": 331, "dopant_chemical_potential": -1.6408387475, "eform": -0.6576904224999949, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 12aac87602fc1efe304135656d3c6847
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Dy_int3", "host": "Bi2I6", "dopant": "Dy", "site": "int3", "depth": 0.44453010559868894, "conv1": 0.831433, "conv2": -0.297268, "en1": -96.02715664, "en2": -95.3278232, "defecttype": "interstitial", "extension_factor": 1.1080610446561028, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 7071cdf7e69abc574701c0a40d741e4c
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ir_ads2", "host": "Nb2CO2", "dopant": "Ir", "site": "ads2", "depth": 1.5337267643298456, "conv1": -0.316853, "conv2": -0.00216542, "en1": -770.85237498, "en2": -771.44764982, "defecttype": "adsorbate", "extension_factor": 0.9386702653713502, "supercell": 441, "dopant_chemical_potential": -8.8569808225, "eform": 5.139331672499943, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: d264061656f0c413f655765e5cccb008
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Hg_int4", "host": "Bi2I6", "dopant": "Hg", "site": "int4", "depth": -0.0006529260432355667, "conv1": 0.467727, "conv2": -0.468188, "en1": -85.59879812, "en2": -86.28822553, "defecttype": "interstitial", "extension_factor": 1.0173509021688456, "supercell": 221, "dopant_chemical_potential": -0.183595435, "eform": -2.6964974349999986, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: fd0913d3d6b06a8ddf5f36c74a5b69f4
username: fafb
key_value_pairs:
  {"name": "BiITe_Pb_ads2", "host": "BiITe", "dopant": "Pb", "site": "ads2", "depth": 1.7540731071942526, "conv1": 0.910967, "conv2": -0.294382, "en1": -93.81551026, "en2": -94.08731804, "defecttype": "adsorbate", "extension_factor": 1.0508078482130387, "supercell": 331, "dopant_chemical_potential": -3.554778985, "eform": -2.966846695, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 618e55c2d05f61bf9f0be9c2083fee3a
username: fafb
key_value_pairs:
  {"name": "CMo2O2_I_int0", "host": "Mo2CO2", "dopant": "I", "site": "int0", "depth": 0.04227891217205551, "conv1": -0.00860162, "conv2": 0.0207772, "en1": -711.12653408, "en2": -712.08408811, "defecttype": "interstitial", "extension_factor": 3.1319887916682494, "supercell": 441, "dopant_chemical_potential": -1.522929255, "eform": 18.761271484999945, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 13, "converged": true}


unique_id: 797bb5156cd81a1480b689802bf8e970
username: fafb
key_value_pairs:
  {"name": "As2_Fe_ads0", "host": "As2", "dopant": "Fe", "site": "ads0", "depth": 3.999848475439839, "conv1": 0.00065594, "conv2": 0.0322368, "en1": -83.87138783, "en2": -83.86568463, "defecttype": "adsorbate", "extension_factor": 0.8769137336733768, "supercell": 331, "dopant_chemical_potential": -8.24112909, "eform": 3.997247839999998, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 4695f1e24a24e90737c007b601689af0
username: fafb
key_value_pairs:
  {"name": "C2H2_Cd_int1", "host": "C2H2", "dopant": "Cd", "site": "int1", "depth": -3.0176114040534165, "conv1": -0.1115049999999999, "conv2": -0.00179661, "en1": -395.75802958, "en2": -396.16330355, "defecttype": "adsorbate", "extension_factor": 3.0991019812212803, "supercell": 441, "dopant_chemical_potential": -0.76510757, "eform": 13.722987719999995, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: a6917c74365108e4d1785c9358772c35
username: fafb
key_value_pairs:
  {"name": "C2H2_Fe_ads1", "host": "C2H2", "dopant": "Fe", "site": "ads1", "depth": 2.3735469277693326, "conv1": -0.0761097, "conv2": -0.0002249029999999, "en1": -412.33735815, "en2": -412.61244853, "defecttype": "adsorbate", "extension_factor": 1.0978989299842257, "supercell": 441, "dopant_chemical_potential": -8.24112909, "eform": 4.749864260000021, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 76dd63e287be551065692c4e91b97dd2
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Fe_ads1", "host": "Mo2CO2", "dopant": "Fe", "site": "ads1", "depth": 1.4733648193493867, "conv1": -0.00862362, "conv2": -0.00179095, "en1": -735.70564427, "en2": -735.89919532, "defecttype": "adsorbate", "extension_factor": 0.9434753186865316, "supercell": 441, "dopant_chemical_potential": -8.24112909, "eform": 1.6643641099999922, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: b95b96e47559223b290eb7772d49777f
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Cd_ads1", "host": "Nb4C3", "dopant": "Cd", "site": "ads1", "depth": 1.6878702085931152, "conv1": -0.00447167, "conv2": 2.87461e-05, "en1": -1125.95404534, "en2": -1125.96043492, "defecttype": "adsorbate", "extension_factor": 0.9939231564112558, "supercell": 441, "dopant_chemical_potential": -0.76510757, "eform": 0.0026400300000112, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: f1d8701bf9483a069dcc0f58875f2a9c
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Cd_int1", "host": "Mo2CO2", "dopant": "Cd", "site": "int1", "depth": 0.6126209070625782, "conv1": 0.280205, "conv2": -0.0308966, "en1": -722.32398266, "en2": -723.56723638, "defecttype": "interstitial", "extension_factor": 1.7270295038694303, "supercell": 441, "dopant_chemical_potential": -0.76510757, "eform": 6.520301529999927, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: ca24524097d633778e545c59f4dbdf20
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Fe_int1", "host": "Nb4C3", "dopant": "Fe", "site": "int1", "depth": -0.8530113311794835, "conv1": 0.549951, "conv2": 0.139825, "en1": -1115.25063388, "en2": -1115.39349029, "defecttype": "interstitial", "extension_factor": 1.5622524194526433, "supercell": 441, "dopant_chemical_potential": -8.24112909, "eform": 18.045606179999865, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 10, "converged": false}


unique_id: 7cabc6dbe4234be24e95662414087dd1
username: fafb
key_value_pairs:
  {"name": "BiITe_H_ads5", "host": "BiITe", "dopant": "H", "site": "ads5", "depth": -0.9769935121767915, "conv1": -0.0579554, "conv2": 0.7037909999999999, "en1": -90.52600633, "en2": -89.74851937, "defecttype": "interstitial", "extension_factor": 1.0364765575040154, "supercell": 331, "dopant_chemical_potential": -3.3953663975, "eform": 1.2125393875000032, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: d6995e7547f5240c197e37530a526832
username: fafb
key_value_pairs:
  {"name": "BiITe_Tb_ads5", "host": "BiITe", "dopant": "Tb", "site": "ads5", "depth": -1.6758178564236497, "conv1": -0.6802189999999999, "conv2": -0.357199, "en1": -96.22229205, "en2": -96.21740297, "defecttype": "adsorbate", "extension_factor": 0.9363575352815172, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: df77794fc474a0ff6a587c133b8f6dff
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Y_int4", "host": "Bi2I6", "dopant": "Y", "site": "int4", "depth": 0.0033305678085861416, "conv1": -0.3734139999999999, "conv2": -0.0820977, "en1": -98.37862841, "en2": -97.39079728, "defecttype": "interstitial", "extension_factor": 1.0281867602446553, "supercell": 221, "dopant_chemical_potential": -6.42870606, "eform": -7.553958559999994, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: eab8041c13c33fdb40b731151e3df7c8
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Sr_ads1", "host": "Ti2CO2", "dopant": "Sr", "site": "ads1", "depth": 1.7242271082703862, "conv1": 0.0402205, "conv2": -0.000675381, "en1": -720.17364499, "en2": -720.16570372, "defecttype": "adsorbate", "extension_factor": 1.2537302503065135, "supercell": 441, "dopant_chemical_potential": -1.6408387475, "eform": -172.57955644249995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: b94867e67f58abda30deace61f213063
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_N_ads2", "host": "Ti2CO2", "dopant": "N", "site": "ads2", "depth": 1.0275540688111506, "conv1": -0.00456268, "conv2": -9.21188e-05, "en1": -723.89736054, "en2": -723.91653991, "defecttype": "adsorbate", "extension_factor": 1.003762886957804, "supercell": 441, "dopant_chemical_potential": -8.34141351, "eform": -169.62981786999995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: b1f7396d9eb5b80900851522894e899c
username: fafb
key_value_pairs:
  {"name": "BiITe_Pm_ads5", "host": "BiITe", "dopant": "Pm", "site": "ads5", "depth": -1.75674638514586, "conv1": -0.336873, "conv2": -1.07362, "en1": -97.39649966, "en2": -97.49066816, "defecttype": "adsorbate", "extension_factor": 0.9501608087041794, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": false}


unique_id: 84c653c67ead337abb91b49cb4558b80
username: fafb
key_value_pairs:
  {"name": "C3Nb4_B_int0", "host": "Nb4C3", "dopant": "B", "site": "int0", "depth": 0.00039759137536755554, "conv1": -0.00303717, "conv2": -0.000121746, "en1": -1127.17343533, "en2": -1127.174083, "defecttype": "interstitial", "extension_factor": 1.0266168261795223, "supercell": 441, "dopant_chemical_potential": -6.7059564875, "eform": 4.729840867499799, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 442219836a8978a6e28e9543b88f24ed
username: fafb
key_value_pairs:
  {"name": "As2_La_ads0", "host": "As2", "dopant": "La", "site": "ads0", "depth": 5.066342996493121, "conv1": 0.00519578, "conv2": 0.0546822, "en1": -82.00702092, "en2": -82.03553094, "defecttype": "adsorbate", "extension_factor": 0.9130685317910368, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 45469098377a8c48dc4b9debe41d19c1
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Mn_ads0", "host": "Bi2I6", "dopant": "Mn", "site": "ads0", "depth": 2.3072502422563574, "conv1": 0.338406, "conv2": 0.340035, "en1": -91.34324636, "en2": -91.5173908, "defecttype": "adsorbate", "extension_factor": 0.97438645340834, "supercell": 221, "dopant_chemical_potential": -8.9133661725, "eform": 0.8041080325000056, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -6, "converged": false}


unique_id: 93901cd21683bfed7f04f2a227e5f8c3
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ho_int0", "host": "Bi2I6", "dopant": "Ho", "site": "int0", "depth": -0.011112252729623648, "conv1": 1.14224, "conv2": 0.266598, "en1": -89.02292316, "en2": -88.74719933, "defecttype": "interstitial", "extension_factor": 1.3236778001838505, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 918ecbb3e8185ed3d81e1372673e3403
username: fafb
key_value_pairs:
  {"name": "As2_N_ads1", "host": "As2", "dopant": "N", "site": "ads1", "depth": 1.1748179842089927, "conv1": 0.00110566, "conv2": -0.0209654, "en1": -85.92277222, "en2": -86.29465908, "defecttype": "adsorbate", "extension_factor": 0.8688269281901545, "supercell": 331, "dopant_chemical_potential": -8.34141351, "eform": 1.6685578100000011, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: c67a909b965c29adcb008a81b1d40e52
username: fafb
key_value_pairs:
  {"name": "BiITe_Ca_ads2", "host": "BiITe", "dopant": "Ca", "site": "ads2", "depth": 1.8995011728128843, "conv1": -1.84427, "conv2": -0.286931, "en1": -94.30956144, "en2": -93.21830045, "defecttype": "adsorbate", "extension_factor": 0.9927367917917131, "supercell": 331, "dopant_chemical_potential": -1.9296010675, "eform": -3.723007022500002, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 2, "converged": false}


unique_id: 161e9c744fc1e34629f582cd3f5ffe26
username: fafb
key_value_pairs:
  {"name": "Bi2I6_P_int2", "host": "Bi2I6", "dopant": "P", "site": "int2", "depth": -0.16636628926743668, "conv1": -0.337204, "conv2": 0.131699, "en1": -90.372095, "en2": -90.43911943, "defecttype": "interstitial", "extension_factor": 1.038455277234083, "supercell": 221, "dopant_chemical_potential": -5.37555892, "eform": -1.6554278499999988, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 8693450a151110c51bb23a1cd91b4bd1
username: fafb
key_value_pairs:
  {"name": "CMo2O2_O_int1", "host": "Mo2CO2", "dopant": "O", "site": "int1", "depth": 0.7000321277841048, "conv1": -0.0244333, "conv2": -0.0505253, "en1": -735.78532454, "en2": -736.57845063, "defecttype": "interstitial", "extension_factor": 1.2142214652154104, "supercell": 441, "dopant_chemical_potential": -4.953416425, "eform": -2.3026038650000373, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 60af177a55205c8709fb327fda39c9e4
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ti_ads0", "host": "Bi2I6", "dopant": "Ti", "site": "ads0", "depth": 2.4342233987634367, "conv1": 0.63083, "conv2": -0.200457, "en1": -34.00128199, "en2": -34.29433386, "defecttype": "adsorbate", "extension_factor": 0.9842025671011504, "supercell": 221, "dopant_chemical_potential": -7.834724325, "eform": 56.94852312500001, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -4, "converged": false}


unique_id: 75d13b7653ff1026dd3f43db4fc900d0
username: fafb
key_value_pairs:
  {"name": "As2_S_int1", "host": "As2", "dopant": "S", "site": "int1", "depth": 0.0012791635233455796, "conv1": -0.00259633, "conv2": -7.59388e-05, "en1": -80.40870944, "en2": -80.40465158, "defecttype": "interstitial", "extension_factor": 1.0826313964709715, "supercell": 331, "dopant_chemical_potential": -3.50545684, "eform": 2.722608639999996, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 808ab3a6e71b865eece99b9ed63d06d2
username: fafb
key_value_pairs:
  {"name": "As2_Xe_ads2", "host": "As2", "dopant": "Xe", "site": "ads2", "depth": 5.295254933675913, "conv1": -0.000760414, "conv2": -0.035617, "en1": -79.60693683, "en2": -79.52979506, "defecttype": "adsorbate", "extension_factor": 1.586529089261282, "supercell": 331, "dopant_chemical_potential": -0.04017684, "eform": 0.132185160000005, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: ee7f47880f669d833d7e6124a375282e
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Xe_ads1", "host": "Ti2CO2", "dopant": "Xe", "site": "ads1", "depth": 2.341173445673782, "conv1": -0.00341526, "conv2": -0.0107875, "en1": -719.14758272, "en2": -719.07842898, "defecttype": "adsorbate", "extension_factor": 1.1873108823798395, "supercell": 441, "dopant_chemical_potential": -0.04017684, "eform": -173.09294361, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 435ac71dcf1da3df26aff07a9e613ef1
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Na_ads2", "host": "Nb4C3", "dopant": "Na", "site": "ads2", "depth": 1.7389335353080793, "conv1": -8.41301, "conv2": -4.0821, "en1": -1139.48416109, "en2": -1137.23045046, "defecttype": "adsorbate", "extension_factor": 1.0064546567253323, "supercell": 441, "dopant_chemical_potential": -1.3120441066666666, "eform": -10.720438973333351, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: a3bcf25dbfedd4a17666ba4ade3a90a8
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Na_int0", "host": "Ti2CO2", "dopant": "Na", "site": "int0", "depth": -0.0008142283529507372, "conv1": -0.00432281, "conv2": -0.000176734, "en1": -713.7519163, "en2": -713.77764193, "defecttype": "interstitial", "extension_factor": 1.1354844370709296, "supercell": 441, "dopant_chemical_potential": -1.3120441066666666, "eform": -166.52028929333324, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 4bff8bf60ed90358f8e56c42f2d37cc4
username: fafb
key_value_pairs:
  {"name": "C2H2_Na_int2", "host": "C2H2", "dopant": "Na", "site": "int2", "depth": 1.145689361640458, "conv1": 3.50241, "conv2": -2.00475, "en1": -297.52485672, "en2": -362.46269056, "defecttype": "adsorbate", "extension_factor": 4.220636808372814, "supercell": 441, "dopant_chemical_potential": -1.3120441066666666, "eform": 47.97053724666669, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 5e4dc17eb44e96fff3af70c3edfbd05b
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Mo_ads2", "host": "Bi2I6", "dopant": "Mo", "site": "ads2", "depth": 1.3870094466608447, "conv1": -1.75302, "conv2": -0.933657, "en1": -95.62954378, "en2": -95.07929057, "defecttype": "adsorbate", "extension_factor": 0.9607925133914724, "supercell": 221, "dopant_chemical_potential": -10.90733766, "eform": -0.7638202499999913, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 9e9f9ea24153a77c890ee8618cbcbeee
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Li_ads1", "host": "Nb2CO2", "dopant": "Li", "site": "ads1", "depth": 1.5389165424265423, "conv1": 0.00163862, "conv2": 0.00827864, "en1": -771.17774203, "en2": -771.18879389, "defecttype": "adsorbate", "extension_factor": 0.9385981368719258, "supercell": 441, "dopant_chemical_potential": -1.90645214, "eform": -1.5523410800000748, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 56f52e9b63864633994e16677f59c512
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Pr_ads1", "host": "Nb2CO2", "dopant": "Pr", "site": "ads1", "depth": 2.6013534140325016, "conv1": -0.0258032, "conv2": -7.14253e-05, "en1": -773.36143353, "en2": -773.38858581, "defecttype": "adsorbate", "extension_factor": 0.8921123972740473, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 76d48ae892d7d01c20c68df4ca3cdd05
username: fafb
key_value_pairs:
  {"name": "C2H2_C_int1", "host": "C2H2", "dopant": "C", "site": "int1", "depth": 0.6910949755643473, "conv1": -0.0138309, "conv2": 5.08791e-05, "en1": -410.39095333, "en2": -410.81559464, "defecttype": "interstitial", "extension_factor": 1.473370202839969, "supercell": 441, "dopant_chemical_potential": -9.2282470075, "eform": 7.533836067500045, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 7a26781657ae21200c111a239c8b0f9c
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Si_int0", "host": "Ti2CO2", "dopant": "Si", "site": "int0", "depth": -0.034947819980754975, "conv1": 0.0758836, "conv2": 0.113095, "en1": -717.33118435, "en2": -717.67659332, "defecttype": "interstitial", "extension_factor": 1.224886709277021, "supercell": 441, "dopant_chemical_potential": -5.420370725, "eform": -166.31091406500005, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 4cf10cc6377e92e27082d5aaf4dfe848
username: fafb
key_value_pairs:
  {"name": "C2H2_La_ads1", "host": "C2H2", "dopant": "La", "site": "ads1", "depth": 2.590753736550235, "conv1": -0.00221685, "conv2": -0.00473101, "en1": -409.75241062, "en2": -409.79068168, "defecttype": "adsorbate", "extension_factor": 1.055070267989134, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: afe304e339d44ed263a251fff2881451
username: fafb
key_value_pairs:
  {"name": "C2H2_Si_int2", "host": "C2H2", "dopant": "Si", "site": "int2", "depth": 2.4325358208750827, "conv1": 0.1213619999999999, "conv2": -1.70153, "en1": -401.17002735, "en2": -403.28881324, "defecttype": "adsorbate", "extension_factor": 1.7775394459814968, "supercell": 441, "dopant_chemical_potential": -5.420370725, "eform": 11.252741184999993, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 87ec50aaab1b456e6cd602811aa08390
username: fafb
key_value_pairs:
  {"name": "BiITe_Ga_ads5", "host": "BiITe", "dopant": "Ga", "site": "ads5", "depth": -1.1775803088518546, "conv1": -0.583094, "conv2": -0.18403, "en1": -91.95487193, "en2": -92.59351442, "defecttype": "adsorbate", "extension_factor": 1.0002957296347423, "supercell": 331, "dopant_chemical_potential": -2.92144759375, "eform": -2.106374466250005, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: d8a6e371a236c2e33ecf6e55929ecb77
username: fafb
key_value_pairs:
  {"name": "CMo2O2_La_ads1", "host": "Mo2CO2", "dopant": "La", "site": "ads1", "depth": 1.5954460995564237, "conv1": -0.191263, "conv2": 0.0195220999999999, "en1": -738.52493283, "en2": -739.0841282, "defecttype": "adsorbate", "extension_factor": 0.9058402018606836, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: e3f5e1bb9ed3d9795f4015e6fbd452d4
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Si_ads2", "host": "Nb4C3", "dopant": "Si", "site": "ads2", "depth": 1.4983198469967507, "conv1": -0.0047908, "conv2": -6.310449999999999e-05, "en1": -1130.8377747000002, "en2": -1130.83816791, "defecttype": "adsorbate", "extension_factor": 0.9866867361765792, "supercell": 441, "dopant_chemical_potential": -5.420370725, "eform": -0.2198298050001295, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 8f85a1048a3eb7bbf4dcb41908f6921e
username: fafb
key_value_pairs:
  {"name": "C3Nb4_La_int1", "host": "Nb4C3", "dopant": "La", "site": "int1", "depth": -0.3399194310355927, "conv1": -0.222453, "conv2": -0.204752, "en1": -1104.85262956, "en2": -1107.58252992, "defecttype": "interstitial", "extension_factor": 2.101240753018062, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": -4, "converged": false}


unique_id: edaa4f8495d56c9e88e6dd64deb94118
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Sm_ads1", "host": "Nb4C3", "dopant": "Sm", "site": "ads1", "depth": 1.6616512258854648, "conv1": -0.00179393, "conv2": -0.00139932, "en1": -1129.66156394, "en2": -1129.67065084, "defecttype": "adsorbate", "extension_factor": 0.9319201056387152, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 99aabf6715b299c3fe68dae350a81b70
username: fafb
key_value_pairs:
  {"name": "C2H2_Sm_int1", "host": "C2H2", "dopant": "Sm", "site": "int1", "depth": -2.8544452222542973, "conv1": -1.02376, "conv2": -0.0530471, "en1": -392.89224871, "en2": -396.86596895, "defecttype": "adsorbate", "extension_factor": 3.899958372665899, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 6, "converged": false}


unique_id: 4081d4160a040bc30dd939e8b845c510
username: fafb
key_value_pairs:
  {"name": "As2_Rb_ads2", "host": "As2", "dopant": "Rb", "site": "ads2", "depth": 4.897767964571091, "conv1": -0.000715983, "conv2": -2.09999e-05, "en1": -81.28029286, "en2": -81.30495939, "defecttype": "adsorbate", "extension_factor": 1.014212379415097, "supercell": 331, "dopant_chemical_potential": -0.933634225, "eform": -0.7495217849999904, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 18a3b55b2d142c21c4af14817d2d93ee
username: fafb
key_value_pairs:
  {"name": "As2_Bi_ads0", "host": "As2", "dopant": "Bi", "site": "ads0", "depth": 4.668151718567838, "conv1": 0.50331, "conv2": 0.480605, "en1": -82.20021733, "en2": -82.09665812, "defecttype": "adsorbate", "extension_factor": 0.9716135932026896, "supercell": 331, "dopant_chemical_potential": -3.8828783716666666, "eform": 1.4080236316666688, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: cd149b622102e0cc6b8ca282a49b73ba
username: fafb
key_value_pairs:
  {"name": "As2_K_ads0", "host": "As2", "dopant": "K", "site": "ads0", "depth": 5.769444579810808, "conv1": -0.00139635, "conv2": 0.00264635, "en1": -80.7883593, "en2": -80.92277139, "defecttype": "adsorbate", "extension_factor": 0.9901049979691308, "supercell": 331, "dopant_chemical_potential": -1.04398594, "eform": -0.2569820699999912, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 4ff3d7f409610a6b29849286a482beee
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Tl_int0", "host": "Ti2CO2", "dopant": "Tl", "site": "int0", "depth": 0.03533670789162927, "conv1": -0.0158361, "conv2": -0.00240367, "en1": -708.1294687000001, "en2": -708.16492655, "defecttype": "interstitial", "extension_factor": 1.4543731946490606, "supercell": 441, "dopant_chemical_potential": -2.229339995, "eform": -159.99027802499995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 70c52ffa8728a3cfad4e2e092afdd439
username: fafb
key_value_pairs:
  {"name": "C2H2_Tl_int2", "host": "C2H2", "dopant": "Tl", "site": "int2", "depth": 2.7516566597343957, "conv1": -0.092178, "conv2": 0.0491993, "en1": -384.35500959, "en2": -385.27596449, "defecttype": "adsorbate", "extension_factor": 3.559216836726232, "supercell": 441, "dopant_chemical_potential": -2.229339995, "eform": 26.07455920500004, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: 9fcc080ffd88d4c172c426062c6b6a62
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Tl_ads2", "host": "Nb4C3", "dopant": "Tl", "site": "ads2", "depth": 1.6737857130708453, "conv1": -0.00318431, "conv2": -3.02926e-05, "en1": -1127.55178575, "en2": -1127.55466672, "defecttype": "adsorbate", "extension_factor": 0.9995374687149158, "supercell": 441, "dopant_chemical_potential": -2.229339995, "eform": -0.1273593449999772, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 4f0874287bd8f64dfa009ebd62d9190f
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Te_int0", "host": "Nb2CO2", "dopant": "Te", "site": "int0", "depth": -0.013603757215722169, "conv1": 0.391055, "conv2": 0.0112854, "en1": -743.6425433999999, "en2": -744.15641055, "defecttype": "interstitial", "extension_factor": 2.3507957861853424, "supercell": 441, "dopant_chemical_potential": -3.14365439, "eform": 26.717244509999947, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 11, "converged": false}


unique_id: 261d4b51217bd578267bafe295ab3fd8
username: fafb
key_value_pairs:
  {"name": "Bi2I6_I_ads1", "host": "Bi2I6", "dopant": "I", "site": "ads1", "depth": 0.9466410567775918, "conv1": 0.1995, "conv2": 1.44959, "en1": -85.73309151, "en2": -85.15716926, "defecttype": "interstitial", "extension_factor": 1.0327784833297944, "supercell": 221, "dopant_chemical_potential": -1.522929255, "eform": -0.2261073449999966, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 551784a631fa419b8be516edb3e077d1
username: fafb
key_value_pairs:
  {"name": "C2H2_F_int0", "host": "C2H2", "dopant": "F", "site": "int0", "depth": -0.008470357154197033, "conv1": -0.0331483, "conv2": 0.109535, "en1": -396.55362145, "en2": -396.66299105, "defecttype": "interstitial", "extension_factor": 1.0411264281970558, "supercell": 441, "dopant_chemical_potential": -1.8299670325, "eform": 14.288159682500002, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 187e64100a2b1b534353ef897519fccc
username: fafb
key_value_pairs:
  {"name": "BiITe_Lu_ads5", "host": "BiITe", "dopant": "Lu", "site": "ads5", "depth": -1.5821439574584737, "conv1": -0.0160932999999999, "conv2": 0.000283077, "en1": -90.21334827, "en2": -90.23111514, "defecttype": "adsorbate", "extension_factor": 0.9283218165072482, "supercell": 331, "dopant_chemical_potential": -4.452474715, "eform": 1.787051935, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 2, "converged": true}


unique_id: 4bb17bc73be182cf010597debb3aa9c1
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Bi_ads1", "host": "Mo2CO2", "dopant": "Bi", "site": "ads1", "depth": 1.6933053993561873, "conv1": 0.0800375, "conv2": -4.9305, "en1": -736.79240514, "en2": -743.84558969, "defecttype": "adsorbate", "extension_factor": 1.010860106680286, "supercell": 441, "dopant_chemical_potential": -3.8828783716666666, "eform": -10.640280978333347, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 7557393e74bbf34947737c9f10253c1a
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Nd_ads0", "host": "Bi2I6", "dopant": "Nd", "site": "ads0", "depth": 2.4702105062652424, "conv1": 0.289956, "conv2": 0.899151, "en1": -90.15291628, "en2": -89.59669577, "defecttype": "adsorbate", "extension_factor": 0.9806879962982192, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 646652b2db0742f95169624d5ea86724
username: fafb
key_value_pairs:
  {"name": "C2H2_Bi_ads1", "host": "C2H2", "dopant": "Bi", "site": "ads1", "depth": 2.6339433220349435, "conv1": -0.0268822999999999, "conv2": -0.00975068, "en1": -410.32107542, "en2": -410.47706841, "defecttype": "adsorbate", "extension_factor": 1.3143502736969916, "supercell": 441, "dopant_chemical_potential": -3.8828783716666666, "eform": 2.5269936616666686, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: a5773fdf9ab52ca107ef7c31db00b621
username: fafb
key_value_pairs:
  {"name": "BiITe_Sn_ads3", "host": "BiITe", "dopant": "Sn", "site": "ads3", "depth": -2.402176682774695, "conv1": 0.950963, "conv2": 1.09816, "en1": -90.91809355, "en2": -90.47917479, "defecttype": "adsorbate", "extension_factor": 1.0069958558552945, "supercell": 331, "dopant_chemical_potential": -3.846099155, "eform": 0.932616724999998, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 8e6af39d9604821b84d90306a0435c3d
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Eu_ads2", "host": "Nb4C3", "dopant": "Eu", "site": "ads2", "depth": 1.708742607364798, "conv1": -0.0041485, "conv2": -6.69159e-05, "en1": -1127.62605494, "en2": -1127.63204888, "defecttype": "adsorbate", "extension_factor": 0.9571787834465052, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: eb6e0372637fa8bfbc2848a96131c38f
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ag_ads2", "host": "Mo2CO2", "dopant": "Ag", "site": "ads2", "depth": 1.6995106394580521, "conv1": 0.00667096, "conv2": -0.00743532, "en1": -730.83998909, "en2": -730.81271838, "defecttype": "adsorbate", "extension_factor": 1.0774109430464835, "supercell": 441, "dopant_chemical_potential": -2.7174974175, "eform": 1.2272093775000044, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 42bb360cca75fb0420a9805f513a9a6a
username: fafb
key_value_pairs:
  {"name": "BiITe_Ce_ads1", "host": "BiITe", "dopant": "Ce", "site": "ads1", "depth": 2.0877201958746734, "conv1": -0.239364, "conv2": -1.6935900000000002, "en1": -97.32322948, "en2": -99.4519668, "defecttype": "adsorbate", "extension_factor": 0.9536041944097016, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: f5f4230bd135c6aa7ee349ca5faebd92
username: fafb
key_value_pairs:
  {"name": "C2H2_Ag_ads2", "host": "C2H2", "dopant": "Ag", "site": "ads2", "depth": 2.3113498360875417, "conv1": -0.00598016, "conv2": -5.57879e-05, "en1": -409.38365861, "en2": -409.42518836, "defecttype": "adsorbate", "extension_factor": 1.2206987509598226, "supercell": 441, "dopant_chemical_potential": -2.7174974175, "eform": 2.4134927575000247, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 8b1ba0a2f8d6c97545c0c984e01846e3
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ag_ads0", "host": "Ti2CO2", "dopant": "Ag", "site": "ads0", "depth": 1.9223459542849812, "conv1": -0.00349177, "conv2": -9.09325e-05, "en1": -720.00315503, "en2": -720.01279137, "defecttype": "adsorbate", "extension_factor": 1.0028038432877262, "supercell": 441, "dopant_chemical_potential": -2.7174974175, "eform": -171.3499854224999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 171e1d0afef6b527d7fd022f6da4ec96
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Rb_ads1", "host": "Ti2CO2", "dopant": "Rb", "site": "ads1", "depth": 2.0899713899975647, "conv1": -0.00428246, "conv2": -0.00066828, "en1": -722.34676253, "en2": -722.32964569, "defecttype": "adsorbate", "extension_factor": 0.9525285639484904, "supercell": 441, "dopant_chemical_potential": -0.933634225, "eform": -175.45070293499995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: db96cf05837cc8b84424163c9da86542
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Re_ads0", "host": "Mo2CO2", "dopant": "Re", "site": "ads0", "depth": 1.8508326449294379, "conv1": 0.0320834, "conv2": -0.00328443, "en1": -735.11335027, "en2": -735.2398244, "defecttype": "adsorbate", "extension_factor": 0.9971792606308556, "supercell": 441, "dopant_chemical_potential": -12.42760037, "eform": 6.510206310000008, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 9, "converged": true}


unique_id: 9b1aa43fa877dbbc01a286244739c30f
username: fafb
key_value_pairs:
  {"name": "C2H2_Re_ads0", "host": "C2H2", "dopant": "Re", "site": "ads0", "depth": 2.7256126268868637, "conv1": -0.00336677, "conv2": -0.0016791, "en1": -413.73000162, "en2": -413.77354478, "defecttype": "adsorbate", "extension_factor": 1.1033528089654612, "supercell": 441, "dopant_chemical_potential": -12.42760037, "eform": 7.775239290000008, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 7e41c12bd6ae5832e7fa6b0d5c892aba
username: fafb
key_value_pairs:
  {"name": "As2_Br_int1", "host": "As2", "dopant": "Br", "site": "int1", "depth": -0.0033358359188995455, "conv1": 0.136497, "conv2": 0.0459180999999999, "en1": -76.12533306, "en2": -75.83144002, "defecttype": "interstitial", "extension_factor": 1.1516756849981382, "supercell": 331, "dopant_chemical_potential": -1.64240752625, "eform": 5.432770886250001, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 549740073fccece51390a5d0b5074c63
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Er_ads1", "host": "Nb4C3", "dopant": "Er", "site": "ads1", "depth": 1.6374343270536589, "conv1": -0.00311094, "conv2": -0.00143963, "en1": -1129.23909222, "en2": -1129.24632715, "defecttype": "adsorbate", "extension_factor": 0.9340169925326992, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: d672a67d468f01aeaec3724de8f5742f
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Er_int1", "host": "Mo2CO2", "dopant": "Er", "site": "int1", "depth": 0.03634956045422624, "conv1": 0.000457485, "conv2": 0.0564056, "en1": -722.84793042, "en2": -724.36417726, "defecttype": "interstitial", "extension_factor": 1.5511235137094643, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": -1, "converged": true}


unique_id: e5ed360e121b3426586cd353146df66a
username: fafb
key_value_pairs:
  {"name": "C2H2_Er_int1", "host": "C2H2", "dopant": "Er", "site": "int1", "depth": -2.3024157421451816, "conv1": -0.4988729999999999, "conv2": 0.336767, "en1": -384.56756859, "en2": -386.78936756, "defecttype": "adsorbate", "extension_factor": 2.8864739484867186, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: a19d7b6b66e4dcaf0e55eeebf8ce345a
username: fafb
key_value_pairs:
  {"name": "BiITe_B_ads3", "host": "BiITe", "dopant": "B", "site": "ads3", "depth": -2.1237113941612824, "conv1": 0.532832, "conv2": -0.280281, "en1": -91.23860582, "en2": -91.16488567, "defecttype": "adsorbate", "extension_factor": 1.015896564585326, "supercell": 331, "dopant_chemical_potential": -6.7059564875, "eform": 3.106763177499996, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: b51e146d0f697f95b48e3fa11a7f2dc1
username: fafb
key_value_pairs:
  {"name": "BiITe_Mo_ads3", "host": "BiITe", "dopant": "Mo", "site": "ads3", "depth": -2.296293416670053, "conv1": 0.00598396, "conv2": -0.217851, "en1": -93.83335971, "en2": -95.42776583, "defecttype": "adsorbate", "extension_factor": 0.9978959278514496, "supercell": 331, "dopant_chemical_potential": -10.90733766, "eform": 3.045264190000001, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 4, "converged": true}


unique_id: 1841aa243997fa2c524631d6479c6022
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Zr_ads2", "host": "Nb2CO2", "dopant": "Zr", "site": "ads2", "depth": 2.472026144031471, "conv1": -0.0658656, "conv2": -0.000357505, "en1": -771.13815327, "en2": -770.50854682, "defecttype": "adsorbate", "extension_factor": 1.1870446271023154, "supercell": 441, "dopant_chemical_potential": -8.521698665, "eform": 5.743152514999991, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": -2, "converged": false}


unique_id: 441db9ce810c05da325ef75e582823bc
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Nb_ads2", "host": "Nb4C3", "dopant": "Nb", "site": "ads2", "depth": 0.1183200074216216, "conv1": -0.00307246, "conv2": -3.92185e-05, "en1": -1133.24862961, "en2": -1133.24889896, "defecttype": "interstitial", "extension_factor": 0.9326592622477128, "supercell": 441, "dopant_chemical_potential": -10.22726841, "eform": 2.1763368300000043, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 350d26c92502205679fd7729232065eb
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Nb_int0", "host": "Ti2CO2", "dopant": "Nb", "site": "int0", "depth": -0.0010545761923250983, "conv1": -0.00220664, "conv2": -0.0013277999999999, "en1": -722.97209122, "en2": -722.99365535, "defecttype": "interstitial", "extension_factor": 1.4005961362331727, "supercell": 441, "dopant_chemical_potential": -10.22726841, "eform": -166.82107841, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 590139a866145ebe5114d51d8f441a51
username: fafb
key_value_pairs:
  {"name": "C2H2_Nb_int2", "host": "C2H2", "dopant": "Nb", "site": "int2", "depth": 2.3324782162168844, "conv1": -0.273317, "conv2": 0.0197882, "en1": -401.08238893, "en2": -401.90853437, "defecttype": "adsorbate", "extension_factor": 2.474879238507929, "supercell": 441, "dopant_chemical_potential": -10.22726841, "eform": 17.439917740000034, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: b7cc647e0dbcd4d5615c4dd227a1bd6d
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Zn_int0", "host": "Nb2CO2", "dopant": "Zn", "site": "int0", "depth": 0.011809819195231282, "conv1": -0.00463895, "conv2": -0.000234905, "en1": -759.19338483, "en2": -759.19546436, "defecttype": "interstitial", "extension_factor": 1.3661382314720103, "supercell": 441, "dopant_chemical_potential": -1.09682738, "eform": 9.631363690000024, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: e931f4779f29f72097b7573278fef779
username: fafb
key_value_pairs:
  {"name": "BiITe_Os_ads2", "host": "BiITe", "dopant": "Os", "site": "ads2", "depth": 1.3101900028055318, "conv1": -0.457464, "conv2": 0.106125, "en1": -96.5727992, "en2": -99.68361357, "defecttype": "adsorbate", "extension_factor": 0.9662132466109116, "supercell": 331, "dopant_chemical_potential": -11.25578988, "eform": -0.8621313300000057, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 966712318a559610396412944090dca0
username: fafb
key_value_pairs:
  {"name": "C2H2_Pd_int1", "host": "C2H2", "dopant": "Pd", "site": "int1", "depth": -2.221977988282563, "conv1": -2.93622, "conv2": -0.2992889999999999, "en1": -369.13538207, "en2": -373.55075075, "defecttype": "adsorbate", "extension_factor": 2.5745419019705262, "supercell": 441, "dopant_chemical_potential": -5.223210975, "eform": 40.793643925, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 25c2eb8e2d463795cb051256d7643060
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Pd_int1", "host": "Mo2CO2", "dopant": "Pd", "site": "int1", "depth": 0.2317007393441728, "conv1": -0.6600189999999999, "conv2": -0.204944, "en1": -700.54993227, "en2": -703.62348226, "defecttype": "interstitial", "extension_factor": 17.741143733648222, "supercell": 441, "dopant_chemical_potential": -5.223210975, "eform": 30.92215905500004, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 7642b15063fc1aaa76589ecd12ebb3e7
username: fafb
key_value_pairs:
  {"name": "BiITe_Ho_int1", "host": "BiITe", "dopant": "Ho", "site": "int1", "depth": -0.0527109022274254, "conv1": 0.2239449999999999, "conv2": -0.425358, "en1": -91.00120448, "en2": -92.74990201, "defecttype": "interstitial", "extension_factor": 1.264267999598604, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: a0d10aa30df04ed6537b0c60ed0aa7a5
username: fafb
key_value_pairs:
  {"name": "BiITe_Mn_ads1", "host": "BiITe", "dopant": "Mn", "site": "ads1", "depth": 1.718014710352736, "conv1": 0.114719, "conv2": 1.62911, "en1": -97.40250884, "en2": -93.89400925, "defecttype": "adsorbate", "extension_factor": 0.9732795247807402, "supercell": 331, "dopant_chemical_potential": -8.9133661725, "eform": 2.5850492825000035, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: c0dbc301914b0c23ff4411ac09f29a99
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Pd_ads1", "host": "Nb4C3", "dopant": "Pd", "site": "ads1", "depth": 1.5407829397575414, "conv1": -0.00202521, "conv2": -7.36554e-05, "en1": -1130.59197475, "en2": -1130.58707271, "defecttype": "adsorbate", "extension_factor": 0.9520330165785792, "supercell": 441, "dopant_chemical_potential": -5.223210975, "eform": -0.1658943550001206, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: cc2d7408037b745d90742b40c2e7924d
username: fafb
key_value_pairs:
  {"name": "Bi2I6_O_ads0", "host": "Bi2I6", "dopant": "O", "site": "ads0", "depth": 1.9824641260046765, "conv1": 0.8192510000000001, "conv2": 0.494359, "en1": -87.55517504, "en2": -87.84523124, "defecttype": "adsorbate", "extension_factor": 0.9832370003970284, "supercell": 221, "dopant_chemical_potential": -4.953416425, "eform": 0.5163178450000032, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 2, "converged": false}


unique_id: 1ed2fd0a5ea444ee4efd47e2199af3c4
username: fafb
key_value_pairs:
  {"name": "As2_Re_ads1", "host": "As2", "dopant": "Re", "site": "ads1", "depth": 3.5471010828293577, "conv1": -0.0927422, "conv2": -0.0358241, "en1": -85.79364296, "en2": -85.96770108, "defecttype": "adsorbate", "extension_factor": 0.93757632339594, "supercell": 331, "dopant_chemical_potential": -12.42760037, "eform": 6.081702670000006, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: 9f7d049adfb3d5e598e0de9f6889134f
username: fafb
key_value_pairs:
  {"name": "C2H2_Br_int0", "host": "C2H2", "dopant": "Br", "site": "int0", "depth": 0.03412420781815976, "conv1": 0.111453, "conv2": -0.472881, "en1": -374.93240872, "en2": -383.72421575, "defecttype": "interstitial", "extension_factor": 1.2234457883025698, "supercell": 441, "dopant_chemical_potential": -1.64240752625, "eform": 27.039375476250036, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 7, "converged": false}


unique_id: a8cc21744d79278afcf09c040c106f6a
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Br_ads0", "host": "Nb4C3", "dopant": "Br", "site": "ads0", "depth": 1.669612472422347, "conv1": -0.00383965, "conv2": -7.72552e-05, "en1": -1129.04995369, "en2": -1129.04920561, "defecttype": "adsorbate", "extension_factor": 0.9735385932371696, "supercell": 441, "dopant_chemical_potential": -1.64240752625, "eform": -2.2088307037500354, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 574e3cc3847e31b198af37eae89da835
username: fafb
key_value_pairs:
  {"name": "BiITe_Ti_ads1", "host": "BiITe", "dopant": "Ti", "site": "ads1", "depth": 1.7436890548122603, "conv1": -1.989, "conv2": 0.0275572999999999, "en1": -97.83488448, "en2": -96.41696184, "defecttype": "adsorbate", "extension_factor": 0.9601370146471528, "supercell": 331, "dopant_chemical_potential": -7.834724325, "eform": -1.016545154999999, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 229f696764cdf6c48684e5dc0b2d543e
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Br_ads0", "host": "Bi2I6", "dopant": "Br", "site": "ads0", "depth": 2.367092513643488, "conv1": -0.196868, "conv2": -0.525779, "en1": -85.746073, "en2": -85.46296955, "defecttype": "adsorbate", "extension_factor": 1.0081776301356529, "supercell": 221, "dopant_chemical_potential": -1.64240752625, "eform": -0.4124293637499901, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 1fe658eaf562b2c2415985677c8619cd
username: fafb
key_value_pairs:
  {"name": "BiITe_C_ads2", "host": "BiITe", "dopant": "C", "site": "ads2", "depth": 0.9546104571134163, "conv1": -0.183564, "conv2": -0.301072, "en1": -94.78183399, "en2": -95.65593508, "defecttype": "interstitial", "extension_factor": 1.0539871185078775, "supercell": 331, "dopant_chemical_potential": -9.2282470075, "eform": 1.1380042874999945, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 590142e61a9474cb25e43538f0e798be
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Pd_ads1", "host": "Bi2I6", "dopant": "Pd", "site": "ads1", "depth": 0.984968955525886, "conv1": -0.2159719999999999, "conv2": 0.0472566999999999, "en1": -88.76763069, "en2": -89.26115967, "defecttype": "interstitial", "extension_factor": 0.9943931447701412, "supercell": 221, "dopant_chemical_potential": -5.223210975, "eform": -0.6298160349999913, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: be1f305015f52267b7bb31bbed99757b
username: fafb
key_value_pairs:
  {"name": "BiITe_Ru_ads4", "host": "BiITe", "dopant": "Ru", "site": "ads4", "depth": -1.6507898994689025, "conv1": -0.44287, "conv2": 0.2808179999999999, "en1": -94.12018143, "en2": -93.40496093, "defecttype": "adsorbate", "extension_factor": 0.9689591674457536, "supercell": 331, "dopant_chemical_potential": -9.241992205, "eform": 3.4027236349999987, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 6, "converged": false}


unique_id: 19569400ed4e1863cdcdf08f9e125b0d
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Sb_int1", "host": "Nb2CO2", "dopant": "Sb", "site": "int1", "depth": 0.24147613191264622, "conv1": -0.312235, "conv2": -0.372927, "en1": -755.72398074, "en2": -756.40868983, "defecttype": "interstitial", "extension_factor": 2.36940063431238, "supercell": 441, "dopant_chemical_potential": -4.14761935, "eform": 15.468930190000028, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: b828e68947e618d5e925a5bc8208fc80
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Nb_ads2", "host": "Bi2I6", "dopant": "Nb", "site": "ads2", "depth": 1.533276092535912, "conv1": -1.6998, "conv2": -1.38601, "en1": -106.25300929, "en2": -103.77251789, "defecttype": "adsorbate", "extension_factor": 0.9673555746004348, "supercell": 221, "dopant_chemical_potential": -10.22726841, "eform": -10.137116819999996, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -6, "converged": false}


unique_id: 34c65a1fff615bdd1c0b1858876dfb6f
username: fafb
key_value_pairs:
  {"name": "BiITe_Na_ads3", "host": "BiITe", "dopant": "Na", "site": "ads3", "depth": -2.4469718053878884, "conv1": -0.346153, "conv2": 0.00158187, "en1": -90.75889499, "en2": -89.99009722, "defecttype": "adsorbate", "extension_factor": 0.9970916143625446, "supercell": 331, "dopant_chemical_potential": -1.3120441066666666, "eform": -1.112360753333329, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 3a6519a2ff98eb231cdbdc6073d7d58c
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Cu_ads1", "host": "Nb2CO2", "dopant": "Cu", "site": "ads1", "depth": 1.5146514138124507, "conv1": -0.000416062, "conv2": -0.000304586, "en1": -769.38565599, "en2": -769.3999226, "defecttype": "adsorbate", "extension_factor": 0.9365413051852012, "supercell": 441, "dopant_chemical_potential": -3.7298232125, "eform": 2.059901282500013, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: f9f413384ea8f68d1cb1f6f98f62c0e0
username: fafb
key_value_pairs:
  {"name": "Bi2I6_N_ads1", "host": "Bi2I6", "dopant": "N", "site": "ads1", "depth": 0.938467930031535, "conv1": 0.063009, "conv2": 0.315633, "en1": -89.66067851, "en2": -89.30851219, "defecttype": "interstitial", "extension_factor": 1.0383759530970071, "supercell": 221, "dopant_chemical_potential": -8.34141351, "eform": 2.4410339800000056, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: c28160da40e9fb9c696f06fe825cd828
username: fafb
key_value_pairs:
  {"name": "BiITe_Si_ads3", "host": "BiITe", "dopant": "Si", "site": "ads3", "depth": -2.2013416087830384, "conv1": 1.0313, "conv2": -0.46237, "en1": -90.71466754, "en2": -90.94272656, "defecttype": "adsorbate", "extension_factor": 1.0186485189132084, "supercell": 331, "dopant_chemical_potential": -5.420370725, "eform": 2.043336525000002, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 9858c3cbf90649ecdaf6d9beccf8ca15
username: fafb
key_value_pairs:
  {"name": "BiITe_In_ads5", "host": "BiITe", "dopant": "In", "site": "ads5", "depth": -1.4350763679303575, "conv1": -1.5712700000000002, "conv2": 1.12091, "en1": -92.86105902, "en2": -91.47383012, "defecttype": "adsorbate", "extension_factor": 0.9845432060824432, "supercell": 331, "dopant_chemical_potential": -2.5362335, "eform": -1.3719042600000029, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: fc014ced4fee3b2cdc1f73ba95e8b665
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Er_ads1", "host": "Bi2I6", "dopant": "Er", "site": "ads1", "depth": 1.6274488848962894, "conv1": -0.00219402, "conv2": -0.0016430999999999, "en1": -85.55973929, "en2": -85.55606344, "defecttype": "adsorbate", "extension_factor": 0.9494810935935062, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": true}


unique_id: 2fe247f5ecd6a9460dfe2e4a12166f5b
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Re_int0", "host": "Bi2I6", "dopant": "Re", "site": "int0", "depth": 0.0004439631393674537, "conv1": -0.00282916, "conv2": -0.00114271, "en1": -90.21469098, "en2": -89.96492267, "defecttype": "interstitial", "extension_factor": 1.229712041055502, "supercell": 221, "dopant_chemical_potential": -12.42760037, "eform": 5.87081036, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": true}


unique_id: 76d8ef541364e9a741f6c4135e36a136
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Rb_int3", "host": "Bi2I6", "dopant": "Rb", "site": "int3", "depth": 0.49386634289135345, "conv1": 0.16258, "conv2": -0.0986412, "en1": -86.67792943, "en2": -87.24225538, "defecttype": "interstitial", "extension_factor": 1.193874306886948, "supercell": 221, "dopant_chemical_potential": -0.933634225, "eform": -2.9004884949999963, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 538159b9f3246a90659d668f90bd75f2
username: fafb
key_value_pairs:
  {"name": "C3Nb4_F_int0", "host": "Nb4C3", "dopant": "F", "site": "int0", "depth": -0.0004416213155620628, "conv1": -0.0049343999999999, "conv2": -5.81158e-05, "en1": -1122.15332342, "en2": -1122.15833905, "defecttype": "interstitial", "extension_factor": 1.0393098946043742, "supercell": 441, "dopant_chemical_potential": -1.8299670325, "eform": 4.869595362499914, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 28e468a23ec5b905ba2dd650471dec93
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ag_int2", "host": "Bi2I6", "dopant": "Ag", "site": "int2", "depth": -0.2396461547391192, "conv1": -0.285535, "conv2": 0.216821, "en1": -87.78402723, "en2": -87.69082276, "defecttype": "interstitial", "extension_factor": 1.0453204302831658, "supercell": 221, "dopant_chemical_potential": -2.7174974175, "eform": -1.5651926824999962, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 69ef251696b621c8867e6517826cb823
username: fafb
key_value_pairs:
  {"name": "CMo2O2_K_int1", "host": "Mo2CO2", "dopant": "K", "site": "int1", "depth": -0.050126461812709196, "conv1": 0.5869300000000001, "conv2": -0.649421, "en1": -630.21708098, "en2": -644.24337865, "defecttype": "interstitial", "extension_factor": 35.286866195238964, "supercell": 441, "dopant_chemical_potential": -1.04398594, "eform": 86.12303763000004, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": -18, "converged": false}


unique_id: cc033477692ca0209dd28e1f59650741
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Nd_ads0", "host": "Nb4C3", "dopant": "Nd", "site": "ads0", "depth": 2.653679550540533, "conv1": -0.0175426, "conv2": -7.591560000000001e-05, "en1": -1129.68470417, "en2": -1129.70854788, "defecttype": "adsorbate", "extension_factor": 0.9102038835429884, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: de93df5bf951bb7f26d555d5b2d51c13
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Nd_int0", "host": "Mo2CO2", "dopant": "Nd", "site": "int0", "depth": -0.004386784931113582, "conv1": -0.0755872, "conv2": -0.0962775, "en1": -712.41264044, "en2": -712.85269886, "defecttype": "interstitial", "extension_factor": 4.405852537104407, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": -12, "converged": false}


unique_id: 31625ca9315eafef877b4b728af75878
username: fafb
key_value_pairs:
  {"name": "C2H2_Nd_int0", "host": "C2H2", "dopant": "Nd", "site": "int0", "depth": 0.01190721276064114, "conv1": -0.0664748, "conv2": -1.36975, "en1": -343.9494776, "en2": -342.53999306, "defecttype": "interstitial", "extension_factor": 1.1519875154662895, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: c57277183222bee2194616a4796b49b3
username: fafb
key_value_pairs:
  {"name": "CMo2O2_V_ads1", "host": "Mo2CO2", "dopant": "V", "site": "ads1", "depth": 1.4905866343666792, "conv1": -0.0481284, "conv2": -0.000266247, "en1": -737.15493058, "en2": -737.31785053, "defecttype": "adsorbate", "extension_factor": 0.93713198919827, "supercell": 441, "dopant_chemical_potential": -8.99443121, "eform": 0.9990110199999958, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 341cc21e54fc8194a3cff9a9ae6bdcdd
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Cr_ads2", "host": "Nb2CO2", "dopant": "Cr", "site": "ads2", "depth": 1.4488878018526967, "conv1": -0.00177981, "conv2": -0.000285485, "en1": -775.18870248, "en2": -775.1896929999999, "defecttype": "adsorbate", "extension_factor": 0.9725401468404314, "supercell": 441, "dopant_chemical_potential": -9.512811205, "eform": 2.053118874999948, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: ad4c48eb023134ddb9a6e683c0ed7dc3
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ba_ads2", "host": "Nb2CO2", "dopant": "Ba", "site": "ads2", "depth": 1.7697132617273532, "conv1": -0.00169894, "conv2": 4.01039e-06, "en1": -772.5671602000001, "en2": -772.5655095, "defecttype": "adsorbate", "extension_factor": 0.9507705881466604, "supercell": 441, "dopant_chemical_potential": -1.90654936, "eform": -2.9289594699999806, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 18048f0e5520a89c08c94198a5d4a136
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_P_int1", "host": "Ti2CO2", "dopant": "P", "site": "int1", "depth": 0.08437342102840398, "conv1": -0.393556, "conv2": -0.000306155, "en1": -721.58484373, "en2": -722.32852664, "defecttype": "interstitial", "extension_factor": 1.05942918913406, "supercell": 441, "dopant_chemical_potential": -5.37555892, "eform": -171.0076591899999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 2832e3c936e3c714d985c2ec74c1cea4
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Tl_ads2", "host": "Bi2I6", "dopant": "Tl", "site": "ads2", "depth": 1.6387575241479542, "conv1": -1.05411, "conv2": 0.0692088999999999, "en1": -88.40986326, "en2": -87.58317736, "defecttype": "adsorbate", "extension_factor": 1.0519678434791355, "supercell": 221, "dopant_chemical_potential": -2.229339995, "eform": -1.9457047049999865, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 4749e46587cd9598191c6a28a04e9590
username: fafb
key_value_pairs:
  {"name": "BiITe_Cd_ads0", "host": "BiITe", "dopant": "Cd", "site": "ads0", "depth": 2.46798987227937, "conv1": -0.720694, "conv2": 0.4146069999999999, "en1": -88.43626677, "en2": -87.79496678, "defecttype": "adsorbate", "extension_factor": 0.9936783659230096, "supercell": 331, "dopant_chemical_potential": -0.76510757, "eform": 0.5358331500000041, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 70f0c0dbe51f32ba29bec6edb715f38d
username: fafb
key_value_pairs:
  {"name": "As2_Nd_int1", "host": "As2", "dopant": "Nd", "site": "int1", "depth": -0.01939899394115913, "conv1": 0.00521044, "conv2": 0.00118463, "en1": -80.80613071, "en2": -80.83322009, "defecttype": "interstitial", "extension_factor": 1.3416071895683412, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 67ad08686b4b0979f4ab6b274df11ed0
username: fafb
key_value_pairs:
  {"name": "BiITe_Mg_ads4", "host": "BiITe", "dopant": "Mg", "site": "ads4", "depth": -1.621307794144732, "conv1": -0.13892, "conv2": -0.170714, "en1": -90.54015042, "en2": -91.00208944, "defecttype": "adsorbate", "extension_factor": 0.963130748813082, "supercell": 331, "dopant_chemical_potential": -1.502700195, "eform": -1.933696885000006, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: c72979bf121358b4c8dc265f4a8a99c7
username: fafb
key_value_pairs:
  {"name": "BiITe_Ge_ads5", "host": "BiITe", "dopant": "Ge", "site": "ads5", "depth": -1.4612517829300817, "conv1": -0.176334, "conv2": -0.183497, "en1": -90.15617628, "en2": -90.49893511, "defecttype": "adsorbate", "extension_factor": 1.1263746510783352, "supercell": 331, "dopant_chemical_potential": -4.507869405, "eform": 1.5746266549999952, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: fd954adac7858769ca899c82011c4cde
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Cs_ads0", "host": "Nb2CO2", "dopant": "Cs", "site": "ads0", "depth": 2.19082280600939, "conv1": -0.00200036, "conv2": -5.89371e-05, "en1": -770.88826077, "en2": -770.88901468, "defecttype": "adsorbate", "extension_factor": 0.9731294813526314, "supercell": 441, "dopant_chemical_potential": -0.847900625, "eform": -2.3111133849999645, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: a8e958b4caa8340abc0dec7392ff3ef5
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Sm_ads1", "host": "Bi2I6", "dopant": "Sm", "site": "ads1", "depth": 1.6970659748493089, "conv1": -0.521153, "conv2": -0.797167, "en1": -94.00753986, "en2": -94.02873765, "defecttype": "adsorbate", "extension_factor": 0.9490462391134784, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 95b6786212aca0673117cd6b3606fe38
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Xe_ads0", "host": "Nb2CO2", "dopant": "Xe", "site": "ads0", "depth": 2.3612051842320936, "conv1": -0.00192373, "conv2": -0.0007107239999999, "en1": -767.65073709, "en2": -767.69321917, "defecttype": "adsorbate", "extension_factor": 1.1727047493564866, "supercell": 441, "dopant_chemical_potential": -0.04017684, "eform": 0.0769583399999609, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 2cfe5b3017e71a68be0de3687db90f37
username: fafb
key_value_pairs:
  {"name": "As2_Lu_int1", "host": "As2", "dopant": "Lu", "site": "int1", "depth": 0.011176649566055151, "conv1": -0.000267142, "conv2": -0.000105304, "en1": -81.73740621, "en2": -81.77642005, "defecttype": "interstitial", "extension_factor": 1.274595384219465, "supercell": 331, "dopant_chemical_potential": -4.452474715, "eform": 2.2978580450000043, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 3604ed71e042782d0b02ffc64ea87e37
username: fafb
key_value_pairs:
  {"name": "C3Nb4_V_ads1", "host": "Nb4C3", "dopant": "V", "site": "ads1", "depth": 1.5499862827601063, "conv1": -0.00431579, "conv2": 0.000232248, "en1": -1132.354257, "en2": -1132.37087256, "defecttype": "adsorbate", "extension_factor": 0.943142735017212, "supercell": 441, "dopant_chemical_potential": -8.99443121, "eform": 1.8215260299999567, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: adabe1eae0d8a77d5710daeaf5698afc
username: fafb
key_value_pairs:
  {"name": "BiITe_Cu_int3", "host": "BiITe", "dopant": "Cu", "site": "int3", "depth": 0.5486792498297208, "conv1": -1.13562, "conv2": 0.144424, "en1": -92.96526457, "en2": -93.0553656, "defecttype": "interstitial", "extension_factor": 1.0682310807376856, "supercell": 331, "dopant_chemical_potential": -3.7298232125, "eform": -1.7598500275000022, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: a9b342f3611e734f96e873c47b43cfc0
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Na_int1", "host": "Nb2CO2", "dopant": "Na", "site": "int1", "depth": 0.6694692513299281, "conv1": 5.864380000000001, "conv2": -2.50322, "en1": -764.55095471, "en2": -772.53542735, "defecttype": "interstitial", "extension_factor": 1.1421463261956597, "supercell": 441, "dopant_chemical_potential": -1.3120441066666666, "eform": -3.4933825733333155, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": -1, "converged": false}


unique_id: d20a2a4f9d8fe074f601d3bfc5cc675e
username: fafb
key_value_pairs:
  {"name": "C2H2_Li_ads2", "host": "C2H2", "dopant": "Li", "site": "ads2", "depth": 2.1088107637821385, "conv1": -0.000161734, "conv2": -0.0300055, "en1": -409.32152679, "en2": -409.43562706, "defecttype": "adsorbate", "extension_factor": 1.1196101086720145, "supercell": 441, "dopant_chemical_potential": -1.90645214, "eform": 1.5920087800000158, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 924500fdb011b00bbb576cc947ec9b51
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Li_ads0", "host": "Ti2CO2", "dopant": "Li", "site": "ads0", "depth": 1.7740735579033755, "conv1": -0.00402201, "conv2": -9.822790000000002e-05, "en1": -722.30061504, "en2": -722.31845689, "defecttype": "adsorbate", "extension_factor": 0.9841676798597322, "supercell": 441, "dopant_chemical_potential": -1.90645214, "eform": -174.46669621999996, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: cb603fc8b07167ada4d6c4a9b580e61e
username: fafb
key_value_pairs:
  {"name": "As2_Hg_ads1", "host": "As2", "dopant": "Hg", "site": "ads1", "depth": 4.179834018901734, "conv1": -0.00316797, "conv2": -0.00187994, "en1": -79.68395686, "en2": -79.70680005, "defecttype": "adsorbate", "extension_factor": 1.2145451187302143, "supercell": 331, "dopant_chemical_potential": -0.183595435, "eform": 0.0985987650000046, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: adc5b214f149f034697e64bd6064662b
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Li_int2", "host": "Nb4C3", "dopant": "Li", "site": "int2", "depth": 0.33176558557375113, "conv1": -0.00542309, "conv2": -6.18878e-05, "en1": -1120.88066955, "en2": -1120.86494602, "defecttype": "interstitial", "extension_factor": 1.0169984107795924, "supercell": 441, "dopant_chemical_potential": -1.90645214, "eform": 6.239473499999975, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 91596f048c8805e408b93da650f09e3f
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Li_ads2", "host": "Mo2CO2", "dopant": "Li", "site": "ads2", "depth": 1.480692606311324, "conv1": -0.00271495, "conv2": 0.00515877, "en1": -733.39863204, "en2": -733.39749295, "defecttype": "adsorbate", "extension_factor": 1.0215570585025744, "supercell": 441, "dopant_chemical_potential": -1.90645214, "eform": -2.168610470000032, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 7172460b2cdd492b3b858141a48a736d
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ni_ads2", "host": "Bi2I6", "dopant": "Ni", "site": "ads2", "depth": 1.0400636583242648, "conv1": -0.277726, "conv2": 1.1000299999999998, "en1": -89.83891352, "en2": -88.95253797, "defecttype": "adsorbate", "extension_factor": 1.0039452926280903, "supercell": 221, "dopant_chemical_potential": -5.469610195, "eform": -0.0747951149999881, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: 2c7e4352083b5ac5e910090f177bb1a1
username: fafb
key_value_pairs:
  {"name": "BiITe_Sm_ads4", "host": "BiITe", "dopant": "Sm", "site": "ads4", "depth": -1.8634528396222865, "conv1": -1.05789, "conv2": 0.425415, "en1": -97.08480021, "en2": -95.678962, "defecttype": "adsorbate", "extension_factor": 0.9512059513464024, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 63f6b943128408eeb966e11e0fab972b
username: fafb
key_value_pairs:
  {"name": "CMo2O2_F_int0", "host": "Mo2CO2", "dopant": "F", "site": "int0", "depth": -0.012521922078543806, "conv1": -0.0243949, "conv2": -0.00890584, "en1": -727.01351938, "en2": -727.03367175, "defecttype": "interstitial", "extension_factor": 1.3601661369066196, "supercell": 441, "dopant_chemical_potential": -1.8299670325, "eform": 4.1187256224999285, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 6dc3acf85fa2ce4edeb6b19cfd281a1c
username: fafb
key_value_pairs:
  {"name": "BiITe_Sc_ads1", "host": "BiITe", "dopant": "Sc", "site": "ads1", "depth": 1.858590190097781, "conv1": 0.209761, "conv2": -0.146269, "en1": -99.4590411, "en2": -99.39431948, "defecttype": "adsorbate", "extension_factor": 0.9551948081242322, "supercell": 331, "dopant_chemical_potential": -6.249091255, "eform": -5.579535864999992, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 57a50548a030ace39db1254d8f27b552
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ge_ads0", "host": "Bi2I6", "dopant": "Ge", "site": "ads0", "depth": 2.3282843787417207, "conv1": -0.236125, "conv2": -0.135208, "en1": -86.17955616, "en2": -86.10144193, "defecttype": "adsorbate", "extension_factor": 1.0082283904581812, "supercell": 221, "dopant_chemical_potential": -4.507869405, "eform": 1.8145601350000145, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: f731643bcf30c8413c326a05fae2cc50
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Hf_int1", "host": "Bi2I6", "dopant": "Hf", "site": "int1", "depth": -0.10994472900670955, "conv1": 0.390407, "conv2": -0.274092, "en1": -97.85573529, "en2": -100.20419777, "defecttype": "interstitial", "extension_factor": 1.1818729839200717, "supercell": 221, "dopant_chemical_potential": -9.92359994, "eform": -6.872465169999987, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 5bfdf0b71e7b85fb2f381119abd998c0
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Pr_ads0", "host": "Ti2CO2", "dopant": "Pr", "site": "ads0", "depth": 1.8555871677627789, "conv1": -0.0075806, "conv2": -0.000774877, "en1": -723.54794355, "en2": -723.70217168, "defecttype": "adsorbate", "extension_factor": 0.9345787579047647, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 1a5561d6b805f9c97d2370bdf72ffc9d
username: fafb
key_value_pairs:
  {"name": "C2H2_Pr_ads2", "host": "C2H2", "dopant": "Pr", "site": "ads2", "depth": 2.577079688522589, "conv1": -0.00270228, "conv2": -0.0034839, "en1": -409.52499506, "en2": -409.54315701, "defecttype": "adsorbate", "extension_factor": 1.051155701348734, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 1bfe4aa1101270b255a4ee7db0b83ddf
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Mg_ads1", "host": "Bi2I6", "dopant": "Mg", "site": "ads1", "depth": 1.0587775190470214, "conv1": 0.914649, "conv2": 0.1039349999999999, "en1": -88.03586736, "en2": -88.66417625, "defecttype": "adsorbate", "extension_factor": 0.9805222310473992, "supercell": 221, "dopant_chemical_potential": -1.502700195, "eform": -3.753343394999991, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: d13fc6e52890ba3acf13b61be796dbd6
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Pr_ads2", "host": "Mo2CO2", "dopant": "Pr", "site": "ads2", "depth": 1.5786960384578588, "conv1": -0.0952279, "conv2": -0.0211038, "en1": -738.59709874, "en2": -739.45903882, "defecttype": "adsorbate", "extension_factor": 0.9388254674860692, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 52f9d94c09c4d7b12ec00357aeef1cba
username: fafb
key_value_pairs:
  {"name": "BiITe_Au_ads0", "host": "BiITe", "dopant": "Au", "site": "ads0", "depth": 2.310162738901113, "conv1": 0.4023989999999999, "conv2": 0.7653399999999999, "en1": -90.10337324, "en2": -89.71480998, "defecttype": "adsorbate", "extension_factor": 0.9801441665609442, "supercell": 331, "dopant_chemical_potential": -3.2074311425, "eform": 1.0583135225000015, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: f477aa97859519cba57147f1587a3c32
username: fafb
key_value_pairs:
  {"name": "CNb2O2_H_int0", "host": "Nb2CO2", "dopant": "H", "site": "int0", "depth": 0.00017671139136896466, "conv1": -0.0020143, "conv2": -4.25813e-05, "en1": -768.84341167, "en2": -768.84406526, "defecttype": "interstitial", "extension_factor": 1.0331501202531286, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": 2.281301807500002, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: f5aef6b8d56c81751360a1f1dfd0d82a
username: fafb
key_value_pairs:
  {"name": "CNb2O2_La_ads2", "host": "Nb2CO2", "dopant": "La", "site": "ads2", "depth": 1.5600707223941954, "conv1": -0.0025035, "conv2": -6.04181e-05, "en1": -774.97832141, "en2": -774.97942133, "defecttype": "adsorbate", "extension_factor": 0.9155404105571568, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 17c7064907bcca609ff01a84f72b0442
username: fafb
key_value_pairs:
  {"name": "BiITe_Tc_ads0", "host": "BiITe", "dopant": "Tc", "site": "ads0", "depth": 2.286899773792364, "conv1": 0.0566691, "conv2": 0.402389, "en1": -94.99420598, "en2": -95.45583733, "defecttype": "adsorbate", "extension_factor": 0.9811190957575798, "supercell": 331, "dopant_chemical_potential": -10.341723195, "eform": 2.4515782250000058, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 4, "converged": false}


unique_id: a9a257d854114874240ea1276084610d
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Hg_ads0", "host": "Mo2CO2", "dopant": "Hg", "site": "ads0", "depth": 2.2712026708394983, "conv1": -0.00483076, "conv2": 0.00347558, "en1": -729.3639186, "en2": -729.33358904, "defecttype": "adsorbate", "extension_factor": 1.1663634640971856, "supercell": 441, "dopant_chemical_potential": -0.183595435, "eform": 0.17243673499999, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 35afff17bec614d7f515b453ec69b003
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Hg_ads2", "host": "Ti2CO2", "dopant": "Hg", "site": "ads2", "depth": 2.2779925273328354, "conv1": -0.00434671, "conv2": -4.14453e-05, "en1": -719.15098654, "en2": -719.1736066000001, "defecttype": "adsorbate", "extension_factor": 1.2717207758261442, "supercell": 441, "dopant_chemical_potential": -0.183595435, "eform": -173.04470263499994, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 97601b50e66be8721927c7a0b091290d
username: fafb
key_value_pairs:
  {"name": "C2H2_Hg_ads0", "host": "C2H2", "dopant": "Hg", "site": "ads0", "depth": 2.7141749845724306, "conv1": -0.00549371, "conv2": -0.00282874, "en1": -409.05538823, "en2": -409.14607811, "defecttype": "adsorbate", "extension_factor": 1.152735297702033, "supercell": 441, "dopant_chemical_potential": -0.183595435, "eform": 0.1587010249999983, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: fb8f3740281668b74ab33b34821a5d78
username: fafb
key_value_pairs:
  {"name": "BiITe_Sb_ads3", "host": "BiITe", "dopant": "Sb", "site": "ads3", "depth": -2.3848371489562874, "conv1": -0.576731, "conv2": 0.119288, "en1": -91.04010664, "en2": -89.49570319, "defecttype": "adsorbate", "extension_factor": 1.014404651971936, "supercell": 331, "dopant_chemical_potential": -4.14761935, "eform": 2.21760852, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 2, "converged": false}


unique_id: 806c66b6d83fed66e6c1bf0a01b11f3e
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Be_int2", "host": "Bi2I6", "dopant": "Be", "site": "int2", "depth": -0.27803463814633533, "conv1": -0.5108560000000001, "conv2": -0.217283, "en1": -90.4377138, "en2": -90.48685711, "defecttype": "interstitial", "extension_factor": 1.0344913109286051, "supercell": 221, "dopant_chemical_potential": -3.758531975, "eform": -3.320192474999996, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: d88697a7b32ab26552c1cc1c44110c7c
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Gd_ads2", "host": "Bi2I6", "dopant": "Gd", "site": "ads2", "depth": 1.7410752995963779, "conv1": -1.06452, "conv2": -0.5188550000000001, "en1": -93.67220639, "en2": -93.4116724, "defecttype": "adsorbate", "extension_factor": 0.9501698548531402, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 4fe47901529c5c0002069ac368e562bb
username: fafb
key_value_pairs:
  {"name": "C2H2_Lu_int0", "host": "C2H2", "dopant": "Lu", "site": "int0", "depth": 0.006873561390830247, "conv1": -0.936293, "conv2": -0.0524216, "en1": -382.59459167, "en2": -390.03976385, "defecttype": "interstitial", "extension_factor": 1.3416376357117477, "supercell": 441, "dopant_chemical_potential": -4.452474715, "eform": 23.533894565000036, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 6f78cbbb1d9273233659c7eb036a6a3e
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Lu_int0", "host": "Mo2CO2", "dopant": "Lu", "site": "int0", "depth": 0.02581213436642447, "conv1": -0.0588228, "conv2": -0.0244938, "en1": -722.23454709, "en2": -722.41419887, "defecttype": "interstitial", "extension_factor": 3.3379992116099424, "supercell": 441, "dopant_chemical_potential": -4.452474715, "eform": 11.360706185000032, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": -12, "converged": false}


unique_id: 90ab3da4fc38d985ee162afc9ee9234a
username: fafb
key_value_pairs:
  {"name": "Bi2I6_V_int4", "host": "Bi2I6", "dopant": "V", "site": "int4", "depth": 0.008498822932556407, "conv1": -1.4589, "conv2": 0.1744079999999999, "en1": -96.31571693, "en2": -95.95504824, "defecttype": "interstitial", "extension_factor": 1.040338472690439, "supercell": 221, "dopant_chemical_potential": -8.99443121, "eform": -3.552484369999989, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: 664837e327b400d65eb3bbda8ddb2e12
username: fafb
key_value_pairs:
  {"name": "BiITe_S_int3", "host": "BiITe", "dopant": "S", "site": "int3", "depth": 0.5883459788831827, "conv1": -1.99813, "conv2": -1.06425, "en1": -93.14853152, "en2": -92.93666146, "defecttype": "interstitial", "extension_factor": 1.0943323105269631, "supercell": 331, "dopant_chemical_potential": -3.50545684, "eform": -1.8655122599999965, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: cf55ac8d41279904e7898c9bb856f35f
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Fe_ads2", "host": "Nb2CO2", "dopant": "Fe", "site": "ads2", "depth": 1.2895467318640745, "conv1": -0.00261198, "conv2": -0.000996779, "en1": -773.49636823, "en2": -773.50311008, "defecttype": "adsorbate", "extension_factor": 0.9547184422939852, "supercell": 441, "dopant_chemical_potential": -8.24112909, "eform": 2.4680196799999248, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: fa67e1db54d110f5f75d88585d589b34
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Pt_int0", "host": "Bi2I6", "dopant": "Pt", "site": "int0", "depth": 0.02247317863354404, "conv1": -0.356615, "conv2": 1.19278, "en1": -62.85870791, "en2": -62.58374852, "defecttype": "interstitial", "extension_factor": 1.2072499928937854, "supercell": 221, "dopant_chemical_potential": -6.1156370275, "eform": 26.94002116750001, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: bb8f094cd6c3ba5ea687a7950b553b43
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Al_int2", "host": "Bi2I6", "dopant": "Al", "site": "int2", "depth": -0.25826179239225094, "conv1": -0.49417, "conv2": 0.4384939999999999, "en1": -91.24338754, "en2": -90.89193606, "defecttype": "interstitial", "extension_factor": 1.039947553527353, "supercell": 221, "dopant_chemical_potential": -3.7374191225, "eform": -3.7463842775, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 8c468f12c0be1e25cadfd438bb71df94
username: fafb
key_value_pairs:
  {"name": "BiITe_As_ads1", "host": "BiITe", "dopant": "As", "site": "ads1", "depth": 1.6932091566366314, "conv1": -0.2287199999999999, "conv2": 0.962741, "en1": -92.74400954, "en2": -92.06815684, "defecttype": "adsorbate", "extension_factor": 1.014542183783761, "supercell": 331, "dopant_chemical_potential": -4.681127165, "eform": 0.1786626849999999, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: b1259702c87f2665b00e5de5d7bb40c5
username: fafb
key_value_pairs:
  {"name": "As2_Ir_ads0", "host": "As2", "dopant": "Ir", "site": "ads0", "depth": 4.117195235710592, "conv1": 0.0379662, "conv2": -0.0121917, "en1": -83.53900376, "en2": -83.70498345, "defecttype": "adsorbate", "extension_factor": 0.900569473554624, "supercell": 331, "dopant_chemical_potential": -8.8569808225, "eform": 4.773800752500003, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 108eb8b7bf0066cbc8edb730bc92112c
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Cl_int0", "host": "Ti2CO2", "dopant": "Cl", "site": "int0", "depth": 0.05898967369342465, "conv1": 0.00512412, "conv2": 0.120127, "en1": -709.31143328, "en2": -709.56414727, "defecttype": "interstitial", "extension_factor": 1.2949998835911314, "supercell": 441, "dopant_chemical_potential": -1.84984151, "eform": -161.76899723, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: a56215825b97edb74888d4242f5da6c3
username: fafb
key_value_pairs:
  {"name": "C2H2_Cl_int2", "host": "C2H2", "dopant": "Cl", "site": "int2", "depth": 2.336467653487653, "conv1": -0.0124542, "conv2": -0.000501376, "en1": -410.27397289, "en2": -410.33157662, "defecttype": "adsorbate", "extension_factor": 1.7549194849581946, "supercell": 441, "dopant_chemical_potential": -1.84984151, "eform": 0.6394485899999962, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: c2cddbfe58b4f637a53fb8e597441715
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Sr_ads0", "host": "Nb2CO2", "dopant": "Sr", "site": "ads0", "depth": 1.8976310563984191, "conv1": -0.00381635, "conv2": -7.96508e-05, "en1": -770.70478571, "en2": -770.70713962, "defecttype": "adsorbate", "extension_factor": 0.9340090196160432, "supercell": 441, "dopant_chemical_potential": -1.6408387475, "eform": -1.3363002025000397, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: e288cd9e57a9bb36d17bbd25782f6e71
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Cl_ads2", "host": "Nb4C3", "dopant": "Cl", "site": "ads2", "depth": 1.5137929431708081, "conv1": -0.00461204, "conv2": -9.99111e-05, "en1": -1130.30558431, "en2": -1130.30521002, "defecttype": "adsorbate", "extension_factor": 0.9975627993066356, "supercell": 441, "dopant_chemical_potential": -1.84984151, "eform": -3.257401130000096, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 3fad85a0763ec7100718971cac74fbb2
username: fafb
key_value_pairs:
  {"name": "Bi2I6_In_ads0", "host": "Bi2I6", "dopant": "In", "site": "ads0", "depth": 2.6178181118273, "conv1": 0.426878, "conv2": -0.250079, "en1": -86.92541611, "en2": -87.5088338, "defecttype": "adsorbate", "extension_factor": 1.0290711785357394, "supercell": 221, "dopant_chemical_potential": -2.5362335, "eform": -1.5644676399999984, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 6969e59aeaa83adb3a3c9d4692f1a95b
username: fafb
key_value_pairs:
  {"name": "BiITe_Er_ads4", "host": "BiITe", "dopant": "Er", "site": "ads4", "depth": -1.8280306109985618, "conv1": 0.0061768, "conv2": -0.0127465, "en1": -89.57580737, "en2": -89.81339797, "defecttype": "adsorbate", "extension_factor": 0.9420883770632524, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": true}


unique_id: 5a83f94d9db73417986569bf900be869
username: fafb
key_value_pairs:
  {"name": "BiITe_N_ads3", "host": "BiITe", "dopant": "N", "site": "ads3", "depth": -2.0014105197017655, "conv1": -0.24577, "conv2": 0.941216, "en1": -92.08194956, "en2": -92.39160490000002, "defecttype": "adsorbate", "extension_factor": 1.0119738730071914, "supercell": 331, "dopant_chemical_potential": -8.34141351, "eform": 3.515500969999996, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: c61db36a6bab3163df5083636f181600
username: fafb
key_value_pairs:
  {"name": "BiITe_Co_ads0", "host": "BiITe", "dopant": "Co", "site": "ads0", "depth": 2.1955324035565433, "conv1": -0.739993, "conv2": -0.8866930000000001, "en1": -92.44332557, "en2": -92.3116812, "defecttype": "adsorbate", "extension_factor": 0.9824672789344544, "supercell": 331, "dopant_chemical_potential": -7.035318725, "eform": 2.2893298850000043, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": false}


unique_id: d2b8bcca4450e03f1e2bbd949ed27e3f
username: fafb
key_value_pairs:
  {"name": "BiITe_Pd_ads4", "host": "BiITe", "dopant": "Pd", "site": "ads4", "depth": -1.6906390625976018, "conv1": -0.151341, "conv2": 0.602599, "en1": -92.07782591, "en2": -91.46732876, "defecttype": "adsorbate", "extension_factor": 0.9809141412888268, "supercell": 331, "dopant_chemical_potential": -5.223210975, "eform": 1.3215745749999988, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 636b812517ec9135ea61219e554c69f1
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Rh_int1", "host": "Bi2I6", "dopant": "Rh", "site": "int1", "depth": 0.0009135400653955824, "conv1": 0.00208431, "conv2": -0.00499585, "en1": -88.11463152, "en2": -88.15611418, "defecttype": "interstitial", "extension_factor": 1.1466308859922445, "supercell": 221, "dopant_chemical_potential": -7.24930329, "eform": 2.501321770000004, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": true}


unique_id: 1ffebd3fcaff231d3d0180239a9e2a6b
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ir_ads1", "host": "Mo2CO2", "dopant": "Ir", "site": "ads1", "depth": 1.45863674224198, "conv1": -0.0500358, "conv2": -0.0425889, "en1": -733.68103578, "en2": -733.92109939, "defecttype": "adsorbate", "extension_factor": 0.945317390737807, "supercell": 441, "dopant_chemical_potential": -8.8569808225, "eform": 4.258311772499988, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: c0a14687d1dde77b122ae78034656503
username: fafb
key_value_pairs:
  {"name": "BiITe_Br_ads5", "host": "BiITe", "dopant": "Br", "site": "ads5", "depth": -1.2617825677689871, "conv1": -0.274737, "conv2": 0.609545, "en1": -88.87606372, "en2": -88.59475145, "defecttype": "adsorbate", "extension_factor": 1.0469912451180985, "supercell": 331, "dopant_chemical_potential": -1.64240752625, "eform": 0.6133484362499959, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 22117d822901d8228e4a986de86bd868
username: fafb
key_value_pairs:
  {"name": "C2H2_Ir_ads1", "host": "C2H2", "dopant": "Ir", "site": "ads1", "depth": 1.938556300964489, "conv1": -0.00329686, "conv2": -0.00108738, "en1": -411.08578692, "en2": -411.10790991, "defecttype": "adsorbate", "extension_factor": 1.1233529346362578, "supercell": 441, "dopant_chemical_potential": -8.8569808225, "eform": 6.870254612500029, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 5993f85522840b86d42b03ea58088933
username: fafb
key_value_pairs:
  {"name": "Bi2I6_C_ads0", "host": "Bi2I6", "dopant": "C", "site": "ads0", "depth": 2.0220198583433073, "conv1": -0.320384, "conv2": -1.70765, "en1": -88.40113801, "en2": -89.20336514, "defecttype": "adsorbate", "extension_factor": 1.0032180536639526, "supercell": 221, "dopant_chemical_potential": -9.2282470075, "eform": 3.433014527500005, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 51383b31c331a26b9fe197aec53c2b56
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ru_ads1", "host": "Bi2I6", "dopant": "Ru", "site": "ads1", "depth": 1.169652184869072, "conv1": -1.82165, "conv2": -0.48918, "en1": -92.76334527, "en2": -91.8467238, "defecttype": "adsorbate", "extension_factor": 0.9675235223101248, "supercell": 221, "dopant_chemical_potential": -9.241992205, "eform": 0.8034010650000011, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 3, "converged": false}


unique_id: 254c27ca4ddc6320b7bcbc4dff8c2b70
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ru_ads1", "host": "Nb4C3", "dopant": "Ru", "site": "ads1", "depth": 1.9381297921198464, "conv1": -0.00311133, "conv2": -6.61009e-05, "en1": -1133.28717367, "en2": -1133.28780544, "defecttype": "adsorbate", "extension_factor": 0.9288293758634408, "supercell": 441, "dopant_chemical_potential": -9.241992205, "eform": 1.1521541449998534, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: f2a2bae004f8953bd2c8388f1ab7a9bd
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ru_int1", "host": "Mo2CO2", "dopant": "Ru", "site": "int1", "depth": 0.7657991958450233, "conv1": -0.288952, "conv2": 0.0559724, "en1": -729.5551203, "en2": -730.29743332, "defecttype": "interstitial", "extension_factor": 1.7189926816708851, "supercell": 441, "dopant_chemical_potential": -9.241992205, "eform": 8.266989225000001, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 145c3f0c84e8bf456f096ad5db64cae6
username: fafb
key_value_pairs:
  {"name": "C2H2_Ru_int1", "host": "C2H2", "dopant": "Ru", "site": "int1", "depth": -2.6592905695958957, "conv1": 0.274473, "conv2": -0.124775, "en1": -389.2606385, "en2": -394.70223205, "defecttype": "adsorbate", "extension_factor": 2.8174576420392903, "supercell": 441, "dopant_chemical_potential": -9.241992205, "eform": 23.660943855, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 6, "converged": false}


unique_id: bb593537e75ce00fef4feec26062f68b
username: fafb
key_value_pairs:
  {"name": "BiITe_Te_ads2", "host": "BiITe", "dopant": "Te", "site": "ads2", "depth": 0.0076828591766802, "conv1": -0.243998, "conv2": -0.42198, "en1": -91.69470447, "en2": -92.71338219, "defecttype": "interstitial", "extension_factor": 1.0454593197523177, "supercell": 331, "dopant_chemical_potential": -3.14365439, "eform": -2.0040354400000044, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: aa5a85681d58c307d83ed65c9767609f
username: fafb
key_value_pairs:
  {"name": "BiITe_O_ads2", "host": "BiITe", "dopant": "O", "site": "ads2", "depth": 0.9720972620046108, "conv1": -0.8942700000000001, "conv2": 0.168599, "en1": -93.5694089, "en2": -93.07949947, "defecttype": "interstitial", "extension_factor": 1.0248436351037808, "supercell": 331, "dopant_chemical_potential": -4.953416425, "eform": -0.5603906850000016, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 98dfca80499c902fbf14f3eb0cb58600
username: fafb
key_value_pairs:
  {"name": "As2_Pt_ads1", "host": "As2", "dopant": "Pt", "site": "ads1", "depth": 3.0270227797575298, "conv1": -0.00434948, "conv2": -0.0448836, "en1": -83.40571243, "en2": -84.84562527, "defecttype": "adsorbate", "extension_factor": 0.9737114603169404, "supercell": 331, "dopant_chemical_potential": -6.1156370275, "eform": 0.8918151375000036, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: b785363c5a6d44c6e80deac7688db50f
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Dy_ads0", "host": "Nb2CO2", "dopant": "Dy", "site": "ads0", "depth": 1.8166502540227873, "conv1": 0.00123719, "conv2": 0.00383345, "en1": -771.36040931, "en2": -771.35776956, "defecttype": "adsorbate", "extension_factor": 0.9440902836888356, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 60e283d362f09fba43da8c4c51e724f2
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ir_int1", "host": "Bi2I6", "dopant": "Ir", "site": "int1", "depth": 0.0008833397447295791, "conv1": -0.0611998, "conv2": -0.222803, "en1": -90.78968411, "en2": -91.12626596, "defecttype": "interstitial", "extension_factor": 1.1428240923183983, "supercell": 221, "dopant_chemical_potential": -8.8569808225, "eform": 1.1388475225000096, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 4, "converged": false}


unique_id: 37986dc7d81f123251d393c92b889a9f
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Rh_ads1", "host": "Mo2CO2", "dopant": "Rh", "site": "ads1", "depth": 1.7265165405616802, "conv1": 0.0417851999999999, "conv2": -0.051013, "en1": -732.82798427, "en2": -732.85910009, "defecttype": "adsorbate", "extension_factor": 1.0073837600211393, "supercell": 441, "dopant_chemical_potential": -7.24930329, "eform": 3.712633540000013, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: ab9ac5946bc01d050dc1663b0f16af47
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ho_int4", "host": "Bi2I6", "dopant": "Ho", "site": "int4", "depth": 0.003129305556633876, "conv1": 1.05384, "conv2": 0.342732, "en1": -90.89095383, "en2": -92.31003681, "defecttype": "interstitial", "extension_factor": 1.0294571310519398, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 554302846a1ef711829dbf963a8fa4d6
username: fafb
key_value_pairs:
  {"name": "C2H2_Rh_ads1", "host": "C2H2", "dopant": "Rh", "site": "ads1", "depth": 1.8854201763828091, "conv1": -0.00329548, "conv2": -0.0002019109999999, "en1": -411.17208921, "en2": -411.20432157, "defecttype": "adsorbate", "extension_factor": 1.071832453898062, "supercell": 441, "dopant_chemical_potential": -7.24930329, "eform": 5.166165420000027, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 27b07a7ae2da439eeff6885e2957fea8
username: fafb
key_value_pairs:
  {"name": "As2_In_int1", "host": "As2", "dopant": "In", "site": "int1", "depth": -0.04607366177700505, "conv1": -0.194656, "conv2": -3.29866, "en1": -80.74675908, "en2": -86.31062982, "defecttype": "interstitial", "extension_factor": 1.5131468753225876, "supercell": 331, "dopant_chemical_potential": -2.5362335, "eform": -4.15259294, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: a793b80e738ae76dabad34fdc3fabb6d
username: fafb
key_value_pairs:
  {"name": "Bi2I6_B_ads1", "host": "Bi2I6", "dopant": "B", "site": "ads1", "depth": 0.9387212414986922, "conv1": 0.486785, "conv2": 0.250514, "en1": -90.31682479, "en2": -91.46593843, "defecttype": "interstitial", "extension_factor": 1.0467312331310563, "supercell": 221, "dopant_chemical_potential": -6.7059564875, "eform": -1.3518492824999877, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: c7741fceccc7489cafa93c4c56db1aa2
username: fafb
key_value_pairs:
  {"name": "BiITe_Ga_ads1", "host": "BiITe", "dopant": "Ga", "site": "ads1", "depth": 1.6035911833648582, "conv1": 1.27267, "conv2": 1.62888, "en1": -91.30460725, "en2": -90.63025274, "defecttype": "adsorbate", "extension_factor": 0.9905630423294898, "supercell": 331, "dopant_chemical_potential": -2.92144759375, "eform": -0.1431127862500032, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: ef9d18a3129483c370cee2c899c366aa
username: fafb
key_value_pairs:
  {"name": "C2H2_In_int0", "host": "C2H2", "dopant": "In", "site": "int0", "depth": 0.0929987517718722, "conv1": -3.15389, "conv2": -21.1711, "en1": -323.95651538, "en2": -333.06119528, "defecttype": "interstitial", "extension_factor": 21.652136431194428, "supercell": 441, "dopant_chemical_potential": -2.5362335, "eform": 78.59622192000002, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": -3, "converged": false}


unique_id: 78607f8ffc431f3e1b0f88897eeaf8c8
username: fafb
key_value_pairs:
  {"name": "CMo2O2_In_int0", "host": "Mo2CO2", "dopant": "In", "site": "int0", "depth": -0.21247266043407126, "conv1": 4.39662, "conv2": -4.26436, "en1": -723.56112768, "en2": -726.89155587, "defecttype": "interstitial", "extension_factor": 2.8225399151496924, "supercell": 441, "dopant_chemical_potential": -2.5362335, "eform": 4.967107969999934, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": -11, "converged": false}


unique_id: ab53e91e3bd819f32f7f7560ed2e60d7
username: fafb
key_value_pairs:
  {"name": "C3Nb4_In_ads0", "host": "Nb4C3", "dopant": "In", "site": "ads0", "depth": 1.7792089404223983, "conv1": 0.3437659999999999, "conv2": 0.467426, "en1": -1131.24136853, "en2": -1130.19783006, "defecttype": "adsorbate", "extension_factor": 0.9951416379155908, "supercell": 441, "dopant_chemical_potential": -2.5362335, "eform": -2.4636291799999785, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 69790447a732cd2e452a19569368ffbc
username: fafb
key_value_pairs:
  {"name": "CNb2O2_S_ads2", "host": "Nb2CO2", "dopant": "S", "site": "ads2", "depth": 1.4299274110605036, "conv1": -0.00240145, "conv2": -3.04111e-05, "en1": -769.55065184, "en2": -769.55063045, "defecttype": "adsorbate", "extension_factor": 1.0346096246925338, "supercell": 441, "dopant_chemical_potential": -3.50545684, "eform": 1.6848270600000097, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 3ae12392971951342c6dc653ff2a0dad
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Cl_ads2", "host": "Bi2I6", "dopant": "Cl", "site": "ads2", "depth": 0.985575610441299, "conv1": 0.467607, "conv2": -0.27704, "en1": -85.08403318, "en2": -85.41228775, "defecttype": "interstitial", "extension_factor": 1.0686591786242237, "supercell": 221, "dopant_chemical_potential": -1.84984151, "eform": -0.1543135799999975, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 4b6c590bb92bb68a356253600e695f97
username: fafb
key_value_pairs:
  {"name": "C2H2_Pt_ads0", "host": "C2H2", "dopant": "Pt", "site": "ads0", "depth": 2.2446023048191526, "conv1": -0.00209909, "conv2": -6.02284e-05, "en1": -410.31110146, "en2": -410.32392296, "defecttype": "adsorbate", "extension_factor": 1.0067232129838322, "supercell": 441, "dopant_chemical_potential": -6.1156370275, "eform": 4.912897767500013, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 55dc78c913afde622d76d907e5c53c81
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Pt_ads2", "host": "Ti2CO2", "dopant": "Pt", "site": "ads2", "depth": 1.6246967029876866, "conv1": -0.0004386119999999, "conv2": -9.34566e-05, "en1": -721.28604546, "en2": -721.29452692, "defecttype": "adsorbate", "extension_factor": 0.935362342453268, "supercell": 441, "dopant_chemical_potential": -6.1156370275, "eform": -169.2335813624999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: b55d40ed8841b46df405f99afe3a8e84
username: fafb
key_value_pairs:
  {"name": "C2H2_Al_ads2", "host": "C2H2", "dopant": "Al", "site": "ads2", "depth": 2.6120188276044347, "conv1": -0.00168512, "conv2": -0.000612161, "en1": -409.521735, "en2": -409.53073866, "defecttype": "adsorbate", "extension_factor": 1.5621675022263706, "supercell": 441, "dopant_chemical_potential": -3.7374191225, "eform": 3.3278641625000205, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 89bc676e05c0e165f5e11b884b78b90b
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Al_ads0", "host": "Ti2CO2", "dopant": "Al", "site": "ads0", "depth": 1.772018353844546, "conv1": -0.00342669, "conv2": -7.82115e-05, "en1": -722.4668952999999, "en2": -722.47767585, "defecttype": "adsorbate", "extension_factor": 1.0148767053273282, "supercell": 441, "dopant_chemical_potential": -3.7374191225, "eform": -172.7949481974999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: b39ec2e088cb72d4e6cc579306e9ecdc
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Al_ads2", "host": "Mo2CO2", "dopant": "Al", "site": "ads2", "depth": 1.3694004092537753, "conv1": -0.104965, "conv2": -0.0136394, "en1": -734.22879903, "en2": -734.07326386, "defecttype": "adsorbate", "extension_factor": 1.023504330338808, "supercell": 441, "dopant_chemical_potential": -3.7374191225, "eform": -1.0134143975000147, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: 1e8f2504c712220b932cf372da479c6d
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_F_ads2", "host": "Ti2CO2", "dopant": "F", "site": "ads2", "depth": 1.2898385495874602, "conv1": -0.00238183, "conv2": -8.244690000000001e-05, "en1": -721.64051606, "en2": -721.67151313, "defecttype": "adsorbate", "extension_factor": 1.0847554135478168, "supercell": 441, "dopant_chemical_potential": -1.8299670325, "eform": -173.89623756749995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": -1, "converged": true}


unique_id: 78c61e9cea2afd90313e3f7ed1cca252
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Pt_ads0", "host": "Mo2CO2", "dopant": "Pt", "site": "ads0", "depth": 1.832526682113365, "conv1": -0.0240882, "conv2": -0.00350883, "en1": -731.24251437, "en2": -731.35966229, "defecttype": "adsorbate", "extension_factor": 0.9962202754747266, "supercell": 441, "dopant_chemical_potential": -6.1156370275, "eform": 4.078405077500023, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 33a602763560edab1490e316d86346a3
username: fafb
key_value_pairs:
  {"name": "BiITe_Se_ads3", "host": "BiITe", "dopant": "Se", "site": "ads3", "depth": -2.255554792179423, "conv1": -0.1769339999999999, "conv2": 0.0829811, "en1": -89.64353183, "en2": -90.00178288, "defecttype": "adsorbate", "extension_factor": 1.0109167635389469, "supercell": 331, "dopant_chemical_potential": -3.5038482133333333, "eform": 1.06775769333334, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 7b80f2ff34f7e9ef92bc1e515a1aeef4
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Lu_ads0", "host": "Bi2I6", "dopant": "Lu", "site": "ads0", "depth": 2.415656376703419, "conv1": -0.00409805, "conv2": -6.88016e-05, "en1": -84.56754013, "en2": -84.59644827, "defecttype": "adsorbate", "extension_factor": 0.983813718039382, "supercell": 221, "dopant_chemical_potential": -4.452474715, "eform": 3.2641591050000107, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": true}


unique_id: f83115e420afece2f3da0be36466c918
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Be_int2", "host": "Nb4C3", "dopant": "Be", "site": "int2", "depth": 0.33824119824995275, "conv1": -0.00423249, "conv2": -8.59765e-05, "en1": -1123.36689912, "en2": -1123.43440861, "defecttype": "interstitial", "extension_factor": 1.0094166673508642, "supercell": 441, "dopant_chemical_potential": -3.758531975, "eform": 5.522090744999918, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 2e12f47ad586fbc3d8be4f8d8dc0b6aa
username: fafb
key_value_pairs:
  {"name": "BiITe_Zn_ads2", "host": "BiITe", "dopant": "Zn", "site": "ads2", "depth": 1.219504799485814, "conv1": 1.20592, "conv2": 1.07149, "en1": -90.21140992, "en2": -89.69775971, "defecttype": "adsorbate", "extension_factor": 1.0104036866118062, "supercell": 331, "dopant_chemical_potential": -1.09682738, "eform": -1.03523997, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: d99f87ca5aa40c3bce20eb91dad9a9c0
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Gd_ads2", "host": "Nb4C3", "dopant": "Gd", "site": "ads2", "depth": 1.6459260291157514, "conv1": -0.00304209, "conv2": -6.44187e-05, "en1": -1129.47835128, "en2": -1129.48077193, "defecttype": "adsorbate", "extension_factor": 0.9355770037893164, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 9, "converged": true}


unique_id: 30fc19fbb633a7088c0ae4ca2257b7cb
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Be_ads2", "host": "Mo2CO2", "dopant": "Be", "site": "ads2", "depth": 1.193663726326048, "conv1": 0.0255873, "conv2": -0.000398144, "en1": -735.44626093, "en2": -735.45976466, "defecttype": "adsorbate", "extension_factor": 1.0490139241065557, "supercell": 441, "dopant_chemical_potential": -3.758531975, "eform": -2.3788023450000364, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: fed8efe45d012a44b23813dfc1781bec
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Be_ads0", "host": "Ti2CO2", "dopant": "Be", "site": "ads0", "depth": 1.6189688082464757, "conv1": -0.00403282, "conv2": -7.108470000000001e-05, "en1": -721.46963775, "en2": -721.48177101, "defecttype": "adsorbate", "extension_factor": 0.994049094146814, "supercell": 441, "dopant_chemical_potential": -3.758531975, "eform": -171.77793050499994, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: a2f58e7dd8b195e6a2177c0bffdf9154
username: fafb
key_value_pairs:
  {"name": "C2H2_Be_ads2", "host": "C2H2", "dopant": "Be", "site": "ads2", "depth": 1.9342645731273902, "conv1": 0.0110128999999999, "conv2": -0.00183207, "en1": -408.70341915, "en2": -409.17836533, "defecttype": "adsorbate", "extension_factor": 1.5134666839489188, "supercell": 441, "dopant_chemical_potential": -3.758531975, "eform": 3.7013503449999976, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 2a249fa961c6b9545d027aaa0078c67b
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Gd_int0", "host": "Ti2CO2", "dopant": "Gd", "site": "int0", "depth": -0.00019088430792886933, "conv1": -0.00853529, "conv2": -0.00181896, "en1": -718.22962191, "en2": -718.66587178, "defecttype": "interstitial", "extension_factor": 1.4474587725887258, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: d01ade7641ce07ad5c362c7e3cbb92b0
username: fafb
key_value_pairs:
  {"name": "C2H2_Gd_int2", "host": "C2H2", "dopant": "Gd", "site": "int2", "depth": 2.9239817141892335, "conv1": -0.626379, "conv2": -0.0233802, "en1": -389.42588105, "en2": -396.51511459, "defecttype": "adsorbate", "extension_factor": 3.093978703639435, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: e4fb624ae38a32781e53b3626f6d9347
username: fafb
key_value_pairs:
  {"name": "As2_F_ads1", "host": "As2", "dopant": "F", "site": "ads1", "depth": 1.667393774613944, "conv1": 0.000315446, "conv2": -0.00175926, "en1": -82.06971657, "en2": -82.05449338, "defecttype": "adsorbate", "extension_factor": 1.5039430343858755, "supercell": 331, "dopant_chemical_potential": -1.8299670325, "eform": -0.6027229674999939, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: f2f566d2e83b922112c3ad0887dfc60c
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Hg_int0", "host": "Bi2I6", "dopant": "Hg", "site": "int0", "depth": -0.03673001081822463, "conv1": -1.2103, "conv2": 0.440425, "en1": -85.08684404, "en2": -84.27668708, "defecttype": "interstitial", "extension_factor": 1.2653166306241197, "supercell": 221, "dopant_chemical_potential": -0.183595435, "eform": -0.6849589849999953, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: d7cb250951d337d5bedb2a0d4ff051c9
username: fafb
key_value_pairs:
  {"name": "As2_Ge_int1", "host": "As2", "dopant": "Ge", "site": "int1", "depth": 0.0014836995579166536, "conv1": -0.00200885, "conv2": -7.44353e-05, "en1": -80.53018762, "en2": -80.55065219, "defecttype": "interstitial", "extension_factor": 1.153139216494143, "supercell": 331, "dopant_chemical_potential": -4.507869405, "eform": 3.579020595000009, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 33eb5194167638bf9e86733fa9f5543f
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Yb_ads1", "host": "Nb4C3", "dopant": "Yb", "site": "ads1", "depth": 1.7018949469880729, "conv1": -0.00200493, "conv2": 0.000204319, "en1": -1126.97680553, "en2": -1126.98525157, "defecttype": "adsorbate", "extension_factor": 0.958595089988696, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 17f8287113c9fb3ea8e31c5e6ce329d0
username: fafb
key_value_pairs:
  {"name": "BiITe_I_ads3", "host": "BiITe", "dopant": "I", "site": "ads3", "depth": 0.4166997855269791, "conv1": 0.747156, "conv2": 0.670144, "en1": -87.9035615, "en2": -88.68632107, "defecttype": "interstitial", "extension_factor": 1.018320249779801, "supercell": 331, "dopant_chemical_potential": -1.522929255, "eform": 0.4023005449999945, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 5283678bf1aced1c6502a606ca60f664
username: fafb
key_value_pairs:
  {"name": "As2_Hf_ads0", "host": "As2", "dopant": "Hf", "site": "ads0", "depth": 4.237318815854623, "conv1": 0.0110809, "conv2": 0.135708, "en1": -84.75645486, "en2": -84.69224219, "defecttype": "adsorbate", "extension_factor": 0.8505788097415529, "supercell": 331, "dopant_chemical_potential": -9.92359994, "eform": 4.853161130000002, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 8550292eb81f3c5a96d68201afaa58d3
username: fafb
key_value_pairs:
  {"name": "BiITe_Nd_ads5", "host": "BiITe", "dopant": "Nd", "site": "ads5", "depth": -1.7827382290407559, "conv1": -0.0145055, "conv2": -1.10896, "en1": -97.57520665, "en2": -97.81191272, "defecttype": "adsorbate", "extension_factor": 0.970091216474944, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": true}


unique_id: ad3c8900d9103db851b3e654bd807d5c
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Os_int0", "host": "Nb2CO2", "dopant": "Os", "site": "int0", "depth": 0.1409374742152925, "conv1": 0.0816563999999999, "conv2": -0.0445195, "en1": -755.02956294, "en2": -755.31168566, "defecttype": "interstitial", "extension_factor": 1.844434574156856, "supercell": 441, "dopant_chemical_potential": -11.25578988, "eform": 23.674104890000013, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 8, "converged": false}


unique_id: c5c0f103873379d872e24b3e728e59aa
username: fafb
key_value_pairs:
  {"name": "C2H2_Hf_ads1", "host": "C2H2", "dopant": "Hf", "site": "ads1", "depth": 2.826780212857884, "conv1": 0.000759371, "conv2": -0.00340019, "en1": -412.68397018, "en2": -412.70077378, "defecttype": "adsorbate", "extension_factor": 1.2420572275214252, "supercell": 441, "dopant_chemical_potential": -9.92359994, "eform": 6.344009859999997, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 5a2e86141353744aed72af6e66ba445d
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Pr_int2", "host": "Bi2I6", "dopant": "Pr", "site": "int2", "depth": -0.13321166092650677, "conv1": -0.326576, "conv2": 0.952182, "en1": -96.26364844, "en2": -94.96339132, "defecttype": "interstitial", "extension_factor": 1.1139634450538012, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 3266c47a94218b387d7479d14c3ca336
username: fafb
key_value_pairs:
  {"name": "C2H2_Mg_int1", "host": "C2H2", "dopant": "Mg", "site": "int1", "depth": -2.090913607171891, "conv1": -0.0371148, "conv2": -0.00562873, "en1": -397.39997636, "en2": -398.03127759, "defecttype": "adsorbate", "extension_factor": 2.2240395628031995, "supercell": 441, "dopant_chemical_potential": -1.502700195, "eform": 12.592606305000016, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 829a1d1e8c2c1e97b39767e94c2960e1
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Mg_int1", "host": "Mo2CO2", "dopant": "Mg", "site": "int1", "depth": 0.1586470970113434, "conv1": -5.32199, "conv2": -1.59883, "en1": -563.47307315, "en2": -605.13030842, "defecttype": "interstitial", "extension_factor": 21.940682296438364, "supercell": 441, "dopant_chemical_potential": -1.502700195, "eform": 125.69482211499998, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 25, "converged": false}


unique_id: 129d40c72da6b8dc6521d5690ad082dd
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Hf_ads1", "host": "Mo2CO2", "dopant": "Hf", "site": "ads1", "depth": 2.2132701635589407, "conv1": -0.0354895999999999, "conv2": 0.0140489, "en1": -734.31534016, "en2": -734.11203606, "defecttype": "adsorbate", "extension_factor": 1.1488741617933669, "supercell": 441, "dopant_chemical_potential": -9.92359994, "eform": 5.133994219999948, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 46d2ccd4dc1f842591aba084e2f7aee6
username: fafb
key_value_pairs:
  {"name": "BiITe_Pm_ads1", "host": "BiITe", "dopant": "Pm", "site": "ads1", "depth": 1.986251557731233, "conv1": -1.48829, "conv2": -0.54937, "en1": -96.70170681, "en2": -95.82535651, "defecttype": "adsorbate", "extension_factor": 0.9449930165162002, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: e23b871ee06f256fa55dae32488ac5e9
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Mg_ads1", "host": "Nb4C3", "dopant": "Mg", "site": "ads1", "depth": 1.6547657243330522, "conv1": -0.00374212, "conv2": -8.381549999999999e-05, "en1": -1126.41222299, "en2": -1126.41434252, "defecttype": "adsorbate", "extension_factor": 0.9858653570368938, "supercell": 441, "dopant_chemical_potential": -1.502700195, "eform": 0.2863250549999181, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 8655d2045382d26b7ae816098957a6af
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ge_int0", "host": "Mo2CO2", "dopant": "Ge", "site": "int0", "depth": 0.1570273259946653, "conv1": -0.0353976, "conv2": 0.00687625, "en1": -722.64404203, "en2": -722.67366927, "defecttype": "interstitial", "extension_factor": 1.850882844879296, "supercell": 441, "dopant_chemical_potential": -4.507869405, "eform": 11.15663047499998, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 10, "converged": true}


unique_id: 503b9a3db191697b11d1a6370cbc2c46
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ge_ads0", "host": "Nb4C3", "dopant": "Ge", "site": "ads0", "depth": 1.661784607068795, "conv1": 13.8529, "conv2": 2.1952700000000003, "en1": -1142.12721903, "en2": -1139.46483375, "defecttype": "adsorbate", "extension_factor": 0.9779020170210184, "supercell": 441, "dopant_chemical_potential": -4.507869405, "eform": -9.758996965000115, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: a163511e2fdfc438b054bc213c906115
username: fafb
key_value_pairs:
  {"name": "C2H2_Ge_int0", "host": "C2H2", "dopant": "Ge", "site": "int0", "depth": 0.011695594379502447, "conv1": -0.3979789999999999, "conv2": -0.0591681, "en1": -392.03005641, "en2": -396.07103596, "defecttype": "interstitial", "extension_factor": 1.5326960896584385, "supercell": 441, "dopant_chemical_potential": -4.507869405, "eform": 17.558017145, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 6, "converged": false}


unique_id: fdafd0c38fe8a3ad89db018591a064f2
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ni_int0", "host": "Ti2CO2", "dopant": "Ni", "site": "int0", "depth": 0.1551685048173423, "conv1": -0.0370459, "conv2": 0.017482, "en1": -721.91750168, "en2": -721.80861545, "defecttype": "interstitial", "extension_factor": 1.0948439043513312, "supercell": 441, "dopant_chemical_potential": -5.469610195, "eform": -170.393696725, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 2f6c000c1676174a75b3ed575e6ec2a5
username: fafb
key_value_pairs:
  {"name": "C2H2_Ni_int2", "host": "C2H2", "dopant": "Ni", "site": "int2", "depth": 1.7387808405521081, "conv1": 0.0219684, "conv2": -0.0790283, "en1": -399.20754939, "en2": -399.3704289, "defecttype": "adsorbate", "extension_factor": 1.7775386610752817, "supercell": 441, "dopant_chemical_potential": -5.469610195, "eform": 15.220364995000038, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 75ffe3618fd059c8039919b2acc9838a
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ni_ads2", "host": "Nb4C3", "dopant": "Ni", "site": "ads2", "depth": 1.469095854815706, "conv1": -0.00174921, "conv2": -3.79398e-05, "en1": -1130.26757415, "en2": -1130.26690918, "defecttype": "adsorbate", "extension_factor": 0.9577761862661562, "supercell": 441, "dopant_chemical_potential": -5.469610195, "eform": 0.4006683949998244, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: bfebc10a7eb645070522e986ce600885
username: fafb
key_value_pairs:
  {"name": "C2H2_V_ads1", "host": "C2H2", "dopant": "V", "site": "ads1", "depth": 2.3740518665029207, "conv1": -0.00268567, "conv2": -0.00222719, "en1": -412.85475673, "en2": -412.87081848, "defecttype": "adsorbate", "extension_factor": 1.1868022300326986, "supercell": 441, "dopant_chemical_potential": -8.99443121, "eform": 5.244796429999992, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: c7d7407e1f046a9443ef156a079b746e
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Y_int0", "host": "Bi2I6", "dopant": "Y", "site": "int0", "depth": -0.16580380487109528, "conv1": -0.0256656, "conv2": 4.53303e-05, "en1": -90.00510375, "en2": -90.18585456, "defecttype": "interstitial", "extension_factor": 1.2897628578536713, "supercell": 221, "dopant_chemical_potential": -6.42870606, "eform": -0.3490158399999892, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": true}


unique_id: b1d27e08933fa20c54f13504c0f8c210
username: fafb
key_value_pairs:
  {"name": "C2H2_K_int1", "host": "C2H2", "dopant": "K", "site": "int1", "depth": -2.6311857067415647, "conv1": -0.090929, "conv2": -0.0336, "en1": -400.50190644, "en2": -400.68351489, "defecttype": "adsorbate", "extension_factor": 1.9239497687229496, "supercell": 441, "dopant_chemical_potential": -1.04398594, "eform": 9.481654749999992, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 1da56495ecadaa3a0b49aa4db40a809c
username: fafb
key_value_pairs:
  {"name": "BiITe_Tb_ads1", "host": "BiITe", "dopant": "Tb", "site": "ads1", "depth": 1.9392955005128052, "conv1": -0.363572, "conv2": -0.524858, "en1": -95.99511034, "en2": -95.35201128, "defecttype": "adsorbate", "extension_factor": 0.9347352456413658, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: f1f47aba9a6267c42ed0c7f5376a4a4b
username: fafb
key_value_pairs:
  {"name": "BiITe_H_ads1", "host": "BiITe", "dopant": "H", "site": "ads1", "depth": 1.0146260427082605, "conv1": 0.632146, "conv2": 0.0227081, "en1": -90.25538847, "en2": -90.83876475, "defecttype": "adsorbate", "extension_factor": 1.0380504728398845, "supercell": 331, "dopant_chemical_potential": -3.3953663975, "eform": 0.1222940075000043, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: a99742c9b85d9761a2ebf9a98e061a15
username: fafb
key_value_pairs:
  {"name": "C2H2_As_int0", "host": "C2H2", "dopant": "As", "site": "int0", "depth": -0.0009334900548427706, "conv1": -2.45206, "conv2": -0.0454354, "en1": -387.22445013, "en2": -395.50433893, "defecttype": "interstitial", "extension_factor": 1.3988733064669834, "supercell": 441, "dopant_chemical_potential": -4.681127165, "eform": 18.297971935, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: 2dfe0ea14a391364957a28d53b3db601
username: fafb
key_value_pairs:
  {"name": "CMo2O2_As_int0", "host": "Mo2CO2", "dopant": "As", "site": "int0", "depth": -0.042585780310356314, "conv1": -0.189357, "conv2": -0.00902707, "en1": -719.05892465, "en2": -719.06487767, "defecttype": "interstitial", "extension_factor": 2.618204869068351, "supercell": 441, "dopant_chemical_potential": -4.681127165, "eform": 14.938679834999997, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 12, "converged": false}


unique_id: cf08ed56ad0a4dcb91dc7f6dd5ded9f8
username: fafb
key_value_pairs:
  {"name": "C3Nb4_As_ads0", "host": "Nb4C3", "dopant": "As", "site": "ads0", "depth": 1.6298316501238135, "conv1": -0.00384048, "conv2": -6.23783e-05, "en1": -1130.67601508, "en2": -1130.67470664, "defecttype": "adsorbate", "extension_factor": 0.9550003155358684, "supercell": 441, "dopant_chemical_potential": -4.681127165, "eform": -0.7956120950001582, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 51c61c4e8ce2011e5cb5920f60845db0
username: fafb
key_value_pairs:
  {"name": "As2_Ba_ads0", "host": "As2", "dopant": "Ba", "site": "ads0", "depth": 4.7834474427724025, "conv1": -0.00656615, "conv2": -0.0166782, "en1": -81.02629151, "en2": -80.78232014, "defecttype": "adsorbate", "extension_factor": 0.8954270322326222, "supercell": 331, "dopant_chemical_potential": -1.90654936, "eform": 0.7460326000000072, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 5a50c810f57e26a2cff79b02c7e4234d
username: fafb
key_value_pairs:
  {"name": "As2_Cr_ads0", "host": "As2", "dopant": "Cr", "site": "ads0", "depth": 4.7757093763485745, "conv1": -0.00444563, "conv2": -0.00373885, "en1": -85.80922502, "en2": -85.87352987, "defecttype": "adsorbate", "extension_factor": 0.9904315409284647, "supercell": 331, "dopant_chemical_potential": -9.512811205, "eform": 3.2610847150000044, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 14084f8dd6bde9a1404dfd0fafa56000
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Se_ads2", "host": "Bi2I6", "dopant": "Se", "site": "ads2", "depth": 0.9654304982736405, "conv1": 0.905408, "conv2": -0.0803876, "en1": -87.68158681, "en2": -88.01717237, "defecttype": "interstitial", "extension_factor": 1.0685414009911531, "supercell": 221, "dopant_chemical_potential": -3.5038482133333333, "eform": -1.1051914966666572, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: 89b288bf577e6f4b8869a65df52b4d91
username: fafb
key_value_pairs:
  {"name": "CMo2O2_B_int0", "host": "Mo2CO2", "dopant": "B", "site": "int0", "depth": 0.026229770503820263, "conv1": -0.280841, "conv2": -0.0106264, "en1": -734.45457211, "en2": -734.94210463, "defecttype": "interstitial", "extension_factor": 1.1335293942446465, "supercell": 441, "dopant_chemical_potential": -6.7059564875, "eform": 1.0862821974999657, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 3bb0d05efe17c8c114e79af964b8a919
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ga_ads0", "host": "Bi2I6", "dopant": "Ga", "site": "ads0", "depth": 2.4872720834516038, "conv1": -0.104978, "conv2": -0.2600449999999999, "en1": -87.2356405, "en2": -87.73772442, "defecttype": "adsorbate", "extension_factor": 1.017648193348745, "supercell": 221, "dopant_chemical_potential": -2.92144759375, "eform": -1.4081441662499996, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 6610381610979da4f6bb8746c2285068
username: fafb
key_value_pairs:
  {"name": "C3Nb4_O_int1", "host": "Nb4C3", "dopant": "O", "site": "int1", "depth": -0.748543140247319, "conv1": -0.0752997, "conv2": -0.0789313, "en1": -1126.54481871, "en2": -1126.83641311, "defecttype": "interstitial", "extension_factor": 1.095925314906809, "supercell": 441, "dopant_chemical_potential": -4.953416425, "eform": 3.3149706949999427, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": false}


unique_id: 274cc13fc4e5091d9e8bf678c776e8f7
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Cs_ads1", "host": "Ti2CO2", "dopant": "Cs", "site": "ads1", "depth": 2.150220618206558, "conv1": -0.00164574, "conv2": -0.000669215, "en1": -722.48909052, "en2": -722.52778455, "defecttype": "adsorbate", "extension_factor": 0.9385238595392136, "supercell": 441, "dopant_chemical_potential": -0.847900625, "eform": -175.73457539499995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 57bb8cab4a728bc5c39598fa167015ce
username: fafb
key_value_pairs:
  {"name": "BiITe_Cl_ads3", "host": "BiITe", "dopant": "Cl", "site": "ads3", "depth": -2.302272221702972, "conv1": 0.112449, "conv2": 0.457374, "en1": -88.91395969, "en2": -88.73146916, "defecttype": "adsorbate", "extension_factor": 1.0153721742325796, "supercell": 331, "dopant_chemical_potential": -1.84984151, "eform": 0.6840647099999968, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: f594d2dfb26ca7972b519d021cbf6caa
username: fafb
key_value_pairs:
  {"name": "As2_C_ads0", "host": "As2", "dopant": "C", "site": "ads0", "depth": 3.457409061905583, "conv1": -0.00464679, "conv2": -0.00339851, "en1": -83.33484525, "en2": -83.43260227, "defecttype": "adsorbate", "extension_factor": 0.9197944895396608, "supercell": 331, "dopant_chemical_potential": -9.2282470075, "eform": 5.417448117499998, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 2c23006bb7cc55b4ec5faefbf316b4a6
username: fafb
key_value_pairs:
  {"name": "C2H2_N_int0", "host": "C2H2", "dopant": "N", "site": "int0", "depth": -0.00017193221551813976, "conv1": -0.00171968, "conv2": -0.00168167, "en1": -400.89192641, "en2": -400.90508444, "defecttype": "interstitial", "extension_factor": 1.0421450354880222, "supercell": 441, "dopant_chemical_potential": -8.34141351, "eform": 16.557512770000027, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 765d6301d1a214eedea22ffd02feeca6
username: fafb
key_value_pairs:
  {"name": "BiITe_Ti_ads5", "host": "BiITe", "dopant": "Ti", "site": "ads5", "depth": -1.4885419470186816, "conv1": 0.3997739999999999, "conv2": -1.06598, "en1": -98.54421909, "en2": -100.36367387, "defecttype": "adsorbate", "extension_factor": 0.962648802706244, "supercell": 331, "dopant_chemical_potential": -7.834724325, "eform": -4.963257185, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": false}


unique_id: 3dc798f4634dcb68da99ff03b076fc2b
username: fafb
key_value_pairs:
  {"name": "As2_Cs_ads2", "host": "As2", "dopant": "Cs", "site": "ads2", "depth": 5.343121615975245, "conv1": -0.00478128, "conv2": 6.999670000000001e-05, "en1": -81.35977284, "en2": -81.40590181, "defecttype": "adsorbate", "extension_factor": 1.0003799956352484, "supercell": 331, "dopant_chemical_potential": -0.847900625, "eform": -0.9361978050000004, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 6586e1677492c4ae5cbcb193821b7342
username: fafb
key_value_pairs:
  {"name": "BiITe_Mn_ads5", "host": "BiITe", "dopant": "Mn", "site": "ads5", "depth": -1.414182722325807, "conv1": -0.496262, "conv2": 0.375992, "en1": -98.54564986, "en2": -98.37004702, "defecttype": "adsorbate", "extension_factor": 0.9825627569636588, "supercell": 331, "dopant_chemical_potential": -8.9133661725, "eform": -1.8909884875000007, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 3, "converged": false}


unique_id: 4c6ebc22e3debe75207630aa9c8d891f
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Co_ads1", "host": "Nb4C3", "dopant": "Co", "site": "ads1", "depth": 1.4785868142863683, "conv1": -0.00341131, "conv2": -0.000105406, "en1": -1131.1189803, "en2": -1131.11278865, "defecttype": "adsorbate", "extension_factor": 0.9411936606145004, "supercell": 441, "dopant_chemical_potential": -7.035318725, "eform": 1.1204974549998248, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: dc70f2748a0c7eb176e8b0cadedd2832
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Co_int1", "host": "Mo2CO2", "dopant": "Co", "site": "int1", "depth": 0.16002924913273117, "conv1": -7617.45, "conv2": -17.3634, "en1": -20622.8212911, "en2": -461.34504089, "defecttype": "interstitial", "extension_factor": 21.10689213983314, "supercell": 441, "dopant_chemical_potential": -7.035318725, "eform": 275.012708175, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: 99d27624faaf0ac2beb865080be852f8
username: fafb
key_value_pairs:
  {"name": "C2H2_Co_int1", "host": "C2H2", "dopant": "Co", "site": "int1", "depth": -1.9805555533446249, "conv1": 0.310602, "conv2": 0.00685725, "en1": -221.66062331, "en2": -400.32086887, "defecttype": "adsorbate", "extension_factor": 2.421052462163515, "supercell": 441, "dopant_chemical_potential": -7.035318725, "eform": 15.83563355499999, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": -1, "converged": false}


unique_id: e9f4c081df1a3ca886ccf8bdf7354e2c
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Cr_ads1", "host": "Mo2CO2", "dopant": "Cr", "site": "ads1", "depth": 1.54649165243181, "conv1": 0.0162701, "conv2": 0.0116259, "en1": -737.3268513999999, "en2": -737.38003143, "defecttype": "adsorbate", "extension_factor": 0.9733663541188586, "supercell": 441, "dopant_chemical_potential": -9.512811205, "eform": 1.455210114999952, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 8, "converged": true}


unique_id: ca1c313efd132c8e785ebb6b0a43f5f6
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Cr_int1", "host": "Nb4C3", "dopant": "Cr", "site": "int1", "depth": -0.6181925792031032, "conv1": -0.0421901, "conv2": -0.140053, "en1": -1123.06723128, "en2": -1123.83849331, "defecttype": "interstitial", "extension_factor": 1.2342667380172627, "supercell": 441, "dopant_chemical_potential": -9.512811205, "eform": 10.872285274999808, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: cf16bf063932fc7e872f78b51932168a
username: fafb
key_value_pairs:
  {"name": "C2H2_Cr_ads1", "host": "C2H2", "dopant": "Cr", "site": "ads1", "depth": 2.5906009774771994, "conv1": 0.00446387, "conv2": -0.0514338, "en1": -414.63376182, "en2": -407.06773078, "defecttype": "adsorbate", "extension_factor": 1.367779480350675, "supercell": 441, "dopant_chemical_potential": -9.512811205, "eform": 11.566264125000036, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": -6, "converged": true}


unique_id: a2503a62c6800a98a53748fe593992a2
username: fafb
key_value_pairs:
  {"name": "C2H2_Ba_ads1", "host": "C2H2", "dopant": "Ba", "site": "ads1", "depth": 3.1676113797048346, "conv1": -0.0015824, "conv2": 0.00186804, "en1": -409.30352457, "en2": -409.31404369, "defecttype": "adsorbate", "extension_factor": 1.2119756236549124, "supercell": 441, "dopant_chemical_potential": -1.90654936, "eform": 1.713689370000012, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 5b1db5bf018536e2adbc8a01fd0e31de
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ba_ads1", "host": "Mo2CO2", "dopant": "Ba", "site": "ads1", "depth": 1.8454891172261083, "conv1": -0.00150945, "conv2": -0.00951782, "en1": -734.74467508, "en2": -734.78715451, "defecttype": "adsorbate", "extension_factor": 0.9503253617685882, "supercell": 441, "dopant_chemical_potential": -1.90654936, "eform": -3.558174810000068, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: d732816e4258e7666e643f8290ebe06d
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Pb_int0", "host": "Nb2CO2", "dopant": "Pb", "site": "int0", "depth": -0.030327047886030713, "conv1": 0.657766, "conv2": -1.47572, "en1": -745.97702461, "en2": -749.50458625, "defecttype": "interstitial", "extension_factor": 2.219350102149708, "supercell": 441, "dopant_chemical_potential": -3.554778985, "eform": 21.78019340499999, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 8, "converged": false}


unique_id: d2e797b8b307c052d279984c4b1f39ec
username: fafb
key_value_pairs:
  {"name": "C2H2_S_ads0", "host": "C2H2", "dopant": "S", "site": "ads0", "depth": 2.066718951955294, "conv1": -0.0014789, "conv2": -1.55926e-05, "en1": -410.34866893, "en2": -410.35321408, "defecttype": "adsorbate", "extension_factor": 1.0297059039931895, "supercell": 441, "dopant_chemical_potential": -3.50545684, "eform": 2.2734264600000307, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: f3938c8a6539ec76a91429c709756621
username: fafb
key_value_pairs:
  {"name": "As2_As_int1", "host": "As2", "dopant": "As", "site": "int1", "depth": 0.0018140384216377, "conv1": -0.00270251, "conv2": 0.00243459, "en1": -80.63767552, "en2": -80.63469954, "defecttype": "interstitial", "extension_factor": 1.0997373261509669, "supercell": 331, "dopant_chemical_potential": -4.681127165, "eform": 3.668231005000004, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 2f4dd8433a42a5e02b7e8cfdc43a92ef
username: fafb
key_value_pairs:
  {"name": "BiITe_Li_int3", "host": "BiITe", "dopant": "Li", "site": "int3", "depth": 0.5093711378962945, "conv1": 0.179341, "conv2": 0.66894, "en1": -91.31178935, "en2": -90.71368544, "defecttype": "interstitial", "extension_factor": 1.0349725972523611, "supercell": 331, "dopant_chemical_potential": -1.90645214, "eform": -1.241540940000006, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: ac6a6cc46d434425da28eb32dbe18efb
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Tb_ads0", "host": "Bi2I6", "dopant": "Tb", "site": "ads0", "depth": 2.3418212040725, "conv1": 1.25078, "conv2": -1.22072, "en1": -88.04233542, "en2": -89.50336957, "defecttype": "adsorbate", "extension_factor": 0.9794219404446132, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: f7bc622256fb019777a696e4f0fcc1b6
username: fafb
key_value_pairs:
  {"name": "C2H2_Cu_ads2", "host": "C2H2", "dopant": "Cu", "site": "ads2", "depth": 2.044657226229683, "conv1": -0.0116639, "conv2": -6.85109e-05, "en1": -409.52041978, "en2": -409.5577191, "defecttype": "adsorbate", "extension_factor": 1.187502536601147, "supercell": 441, "dopant_chemical_potential": -3.7298232125, "eform": 3.293287812500032, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: cf944dde76d3eeb5f89c0a6304201c92
username: fafb
key_value_pairs:
  {"name": "C3Nb4_I_int0", "host": "Nb4C3", "dopant": "I", "site": "int0", "depth": 0.04624706766391248, "conv1": -0.00392837, "conv2": -0.0188583, "en1": -1106.95774248, "en2": -1106.91567111, "defecttype": "interstitial", "extension_factor": 1.5344084012080452, "supercell": 441, "dopant_chemical_potential": -1.522929255, "eform": 19.80522552499996, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 6e023c7dc39a12958a9edad6b5ba7184
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Cu_ads0", "host": "Ti2CO2", "dopant": "Cu", "site": "ads0", "depth": 1.797123611157427, "conv1": -0.00480046, "conv2": -7.052640000000001e-05, "en1": -720.59868174, "en2": -720.60856691, "defecttype": "adsorbate", "extension_factor": 0.9916231179410272, "supercell": 441, "dopant_chemical_potential": -3.7298232125, "eform": -170.9334351675, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 226143c71a181f46ec92901569050b8f
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Cu_ads2", "host": "Mo2CO2", "dopant": "Cu", "site": "ads2", "depth": 1.457884746277235, "conv1": 0.0230604999999999, "conv2": -0.0153052, "en1": -731.54140011, "en2": -732.07387198, "defecttype": "adsorbate", "extension_factor": 1.007135207162443, "supercell": 441, "dopant_chemical_potential": -3.7298232125, "eform": 0.9783815724999472, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 4e89eacdf2f129a086862ab7958da83a
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Au_int1", "host": "Mo2CO2", "dopant": "Au", "site": "int1", "depth": 0.07152363965574722, "conv1": 0.8314819999999999, "conv2": -0.044798, "en1": -719.55817857, "en2": -720.33333152, "defecttype": "interstitial", "extension_factor": 1.701354326843291, "supercell": 441, "dopant_chemical_potential": -3.2074311425, "eform": 12.19652996249998, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 6014494aa392e0044d208c11ccdbd643
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Au_ads1", "host": "Nb4C3", "dopant": "Au", "site": "ads1", "depth": 1.582955310458317, "conv1": -0.00154081, "conv2": -3.23131e-05, "en1": -1128.85495506, "en2": -1128.85183827, "defecttype": "adsorbate", "extension_factor": 0.9673842664088084, "supercell": 441, "dopant_chemical_potential": -3.2074311425, "eform": -0.4464397475000075, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: d94502b00149b218bdf3ed532f559261
username: fafb
key_value_pairs:
  {"name": "C2H2_Au_int1", "host": "C2H2", "dopant": "Au", "site": "int1", "depth": -2.745083563261244, "conv1": 0.0435416, "conv2": -0.0260514, "en1": -395.62291763, "en2": -396.5684897, "defecttype": "adsorbate", "extension_factor": 3.2125880902489645, "supercell": 441, "dopant_chemical_potential": -3.2074311425, "eform": 15.760125142500028, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: f871b0a0af6f9892c30474dedd4f04b6
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Pm_ads0", "host": "Bi2I6", "dopant": "Pm", "site": "ads0", "depth": 2.4103089052734514, "conv1": 1.07355, "conv2": -2.52886, "en1": -88.99428683, "en2": -92.04566583, "defecttype": "adsorbate", "extension_factor": 0.9745044138382152, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 26ca35863533038eb4f3ef59fe7314a2
username: fafb
key_value_pairs:
  {"name": "CNb2O2_W_ads1", "host": "Nb2CO2", "dopant": "W", "site": "ads1", "depth": 1.910767345744122, "conv1": 0.0181612, "conv2": -0.0003112, "en1": -772.49669381, "en2": -771.97314649, "defecttype": "adsorbate", "extension_factor": 1.2253755705919795, "supercell": 441, "dopant_chemical_potential": -12.932701305, "eform": 8.689555485000005, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 620a4a585685b557961f511f4812294d
username: fafb
key_value_pairs:
  {"name": "BiITe_Pr_int3", "host": "BiITe", "dopant": "Pr", "site": "int3", "depth": 0.6732335951153852, "conv1": -0.302403, "conv2": 0.0572968, "en1": -95.72682558, "en2": -95.58045149, "defecttype": "interstitial", "extension_factor": 1.1809384515987422, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 62657cdbcce612be9393d588702fd792
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Sc_int0", "host": "Mo2CO2", "dopant": "Sc", "site": "int0", "depth": -0.026417117034933227, "conv1": 0.0180064, "conv2": -0.047594, "en1": -728.67695, "en2": -727.94654587, "defecttype": "interstitial", "extension_factor": 1.834154077004268, "supercell": 441, "dopant_chemical_potential": -6.249091255, "eform": 7.62497572499996, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 11, "converged": true}


unique_id: dab15db33edfed097b835eac05a91938
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Sc_ads0", "host": "Nb4C3", "dopant": "Sc", "site": "ads0", "depth": 1.6397309919107015, "conv1": -0.408688, "conv2": -0.00572509, "en1": -1128.81595305, "en2": -1130.6647678, "defecttype": "adsorbate", "extension_factor": 1.010199424034531, "supercell": 441, "dopant_chemical_potential": -6.249091255, "eform": 0.7822908349999729, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: 20612b5d88d51b582e98cacdcce4de99
username: fafb
key_value_pairs:
  {"name": "C2H2_Sc_int0", "host": "C2H2", "dopant": "Sc", "site": "int0", "depth": 0.1628836255219336, "conv1": -86.7223, "conv2": -20.0881, "en1": -298.01122843, "en2": -348.84631471, "defecttype": "interstitial", "extension_factor": 2.793030956131072, "supercell": 441, "dopant_chemical_potential": -6.249091255, "eform": 66.52396024500001, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 32be49e7b31b7ff298c3003029521ded
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Y_ads1", "host": "Mo2CO2", "dopant": "Y", "site": "ads1", "depth": 1.6040425546614094, "conv1": -0.309025, "conv2": 0.0808553, "en1": -738.10518283, "en2": -739.40071272, "defecttype": "adsorbate", "extension_factor": 0.9250662390685316, "supercell": 441, "dopant_chemical_potential": -6.42870606, "eform": -3.649576320000018, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: ec0c5716f0f6e3f8186c7e3e3bb7e0fc
username: fafb
key_value_pairs:
  {"name": "C3Nb4_H_int2", "host": "Nb4C3", "dopant": "H", "site": "int2", "depth": 0.37485556819056515, "conv1": 0.00364671, "conv2": -0.000603723, "en1": -1125.66362699, "en2": -1125.66226197, "defecttype": "interstitial", "extension_factor": 1.0025603769076574, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": 2.9310718074999915, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 9cb9df2ebf06e9775ee34bc2100acbca
username: fafb
key_value_pairs:
  {"name": "As2_Sc_int1", "host": "As2", "dopant": "Sc", "site": "int1", "depth": 0.006374346614090508, "conv1": -0.00388852, "conv2": 0.00948488, "en1": -84.32023670000001, "en2": -84.38545941, "defecttype": "interstitial", "extension_factor": 1.1197906174299013, "supercell": 331, "dopant_chemical_potential": -6.249091255, "eform": 1.485435225000007, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 7c97bc46eddff0c6b3ab94442fe3ff6f
username: fafb
key_value_pairs:
  {"name": "BiITe_Ce_ads5", "host": "BiITe", "dopant": "Ce", "site": "ads5", "depth": -1.8131021151935447, "conv1": 0.233863, "conv2": -1.87751, "en1": -98.97907471, "en2": -99.4962246, "defecttype": "adsorbate", "extension_factor": 0.9693529777726172, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 7487d9fc25c9d31f77bd10af2385b0a2
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ca_int0", "host": "Nb2CO2", "dopant": "Ca", "site": "int0", "depth": 0.027821031330659895, "conv1": -0.00262676, "conv2": -0.000204089, "en1": -759.24664725, "en2": -759.12316499, "defecttype": "interstitial", "extension_factor": 1.374958430950989, "supercell": 441, "dopant_chemical_potential": -1.9296010675, "eform": 10.536436747500018, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": -2, "converged": true}


unique_id: 872d7455cf4694118154601f1929f337
username: fafb
key_value_pairs:
  {"name": "C2H2_Tc_int1", "host": "C2H2", "dopant": "Tc", "site": "int1", "depth": -2.1618932159933517, "conv1": -0.844526, "conv2": -0.4905819999999999, "en1": -368.98442579, "en2": -385.02624718, "defecttype": "adsorbate", "extension_factor": 2.8119531761125525, "supercell": 441, "dopant_chemical_potential": -10.341723195, "eform": 34.43665971500003, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": -4, "converged": false}


unique_id: b3c80dfa673cdd0184bdf9ad4f6ca85c
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Tc_ads1", "host": "Nb4C3", "dopant": "Tc", "site": "ads1", "depth": 1.5219279589457158, "conv1": -0.0359678, "conv2": -0.0115748, "en1": -1128.72758419, "en2": -1128.74958422, "defecttype": "adsorbate", "extension_factor": 1.279562190988417, "supercell": 441, "dopant_chemical_potential": -10.341723195, "eform": 6.790106354999821, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 50acf765aefaa39e36bf6df032bfe68c
username: fafb
key_value_pairs:
  {"name": "BiITe_Lu_ads1", "host": "BiITe", "dopant": "Lu", "site": "ads1", "depth": 2.025024834117792, "conv1": -0.00406492, "conv2": -0.00622729, "en1": -89.11769051, "en2": -89.15011085, "defecttype": "adsorbate", "extension_factor": 0.9301284384852267, "supercell": 331, "dopant_chemical_potential": -4.452474715, "eform": 2.868056224999996, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": true}


unique_id: 869350b5fd1efc11b5e34bd58ae366a2
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Sb_ads2", "host": "Nb4C3", "dopant": "Sb", "site": "ads2", "depth": 1.5902033750812643, "conv1": -0.00253289, "conv2": -9.02835e-05, "en1": -1130.89129282, "en2": -1130.89041266, "defecttype": "adsorbate", "extension_factor": 0.9811651091500396, "supercell": 441, "dopant_chemical_potential": -4.14761935, "eform": -1.5448259300001288, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 8efa98ed5bf5946f13f5f9b8c099b577
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Sb_int0", "host": "Ti2CO2", "dopant": "Sb", "site": "int0", "depth": -0.022083233616085746, "conv1": -0.00305008, "conv2": -0.000528384, "en1": -713.71894265, "en2": -713.75514171, "defecttype": "interstitial", "extension_factor": 1.4506191148093477, "supercell": 441, "dopant_chemical_potential": -4.14761935, "eform": -163.6622138299999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: c03c83ff2ae3eb6b468c80bd7371a9e3
username: fafb
key_value_pairs:
  {"name": "C2H2_Sb_int2", "host": "C2H2", "dopant": "Sb", "site": "int2", "depth": 3.0512949536669183, "conv1": -0.118252, "conv2": 0.137966, "en1": -397.05782118, "en2": -397.51251467, "defecttype": "adsorbate", "extension_factor": 3.6411865224352526, "supercell": 441, "dopant_chemical_potential": -4.14761935, "eform": 15.756288380000044, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 8385571080baf9e2ca7a9c878a33895a
username: fafb
key_value_pairs:
  {"name": "As2_Tb_int1", "host": "As2", "dopant": "Tb", "site": "int1", "depth": 0.0020986018389598307, "conv1": 0.0154619, "conv2": 0.0106714, "en1": -81.61895586, "en2": -81.80230067, "defecttype": "interstitial", "extension_factor": 1.2225553728607614, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: db172846695d26d900b7880e080bbae2
username: fafb
key_value_pairs:
  {"name": "As2_Zr_ads0", "host": "As2", "dopant": "Zr", "site": "ads0", "depth": 4.250968732974756, "conv1": -0.0160946, "conv2": -0.020619, "en1": -83.83155112, "en2": -83.85071439, "defecttype": "adsorbate", "extension_factor": 0.8661245083430167, "supercell": 331, "dopant_chemical_potential": -8.521698665, "eform": 4.2927876550000095, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 71ac213819d08aee4ccfd88b55f9bde9
username: fafb
key_value_pairs:
  {"name": "C2H2_H_int2", "host": "C2H2", "dopant": "H", "site": "int2", "depth": 0.3776319026799059, "conv1": -0.00473632, "conv2": -0.00211321, "en1": -410.19233437, "en2": -410.20280698, "defecttype": "interstitial", "extension_factor": 1.6172968624382131, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": 2.3137431175000263, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 1e316a8034649cb680dca279391702ea
username: fafb
key_value_pairs:
  {"name": "BiITe_Gd_ads3", "host": "BiITe", "dopant": "Gd", "site": "ads3", "depth": -2.328702920377893, "conv1": -0.310903, "conv2": 1.90397, "en1": -92.38011464, "en2": -91.48751077, "defecttype": "adsorbate", "extension_factor": 0.9647781353841204, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 9368fe4031b054e5dc801ecebb73bc2b
username: fafb
key_value_pairs:
  {"name": "BiITe_Be_int3", "host": "BiITe", "dopant": "Be", "site": "int3", "depth": 0.5159513194411113, "conv1": -0.8226049999999999, "conv2": -0.25468, "en1": -93.43067112, "en2": -92.29973895, "defecttype": "interstitial", "extension_factor": 1.0453085450657045, "supercell": 331, "dopant_chemical_potential": -3.758531975, "eform": -0.9755146150000056, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 4810089ca6b6eb78a5d3c37011b31f31
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Sb_ads2", "host": "Bi2I6", "dopant": "Sb", "site": "ads2", "depth": 1.5751591197414851, "conv1": -0.924227, "conv2": -0.571493, "en1": -90.70563192, "en2": -90.94342799, "defecttype": "adsorbate", "extension_factor": 1.06605833349787, "supercell": 221, "dopant_chemical_potential": -4.14761935, "eform": -3.3876759799999965, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 75a1371fea74d30932695ce34aaadd82
username: fafb
key_value_pairs:
  {"name": "BiITe_K_ads2", "host": "BiITe", "dopant": "K", "site": "ads2", "depth": 2.174081446814211, "conv1": 0.10054, "conv2": 0.0560422, "en1": -90.86682153, "en2": -91.19195384, "defecttype": "adsorbate", "extension_factor": 1.018347507661493, "supercell": 331, "dopant_chemical_potential": -1.04398594, "eform": -2.582275539999997, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: bb791fea5ca2ca88475a3d696ff2c056
username: fafb
key_value_pairs:
  {"name": "BiITe_Ta_ads2", "host": "BiITe", "dopant": "Ta", "site": "ads2", "depth": 1.51953765513351, "conv1": 1.00662, "conv2": 1.28332, "en1": -101.02491116, "en2": -100.25697983, "defecttype": "adsorbate", "extension_factor": 0.9309327786917496, "supercell": 331, "dopant_chemical_potential": -11.81970551, "eform": -0.8715819600000057, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 745cbd76fe5d690c8abbae4b4229c912
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Tc_ads1", "host": "Bi2I6", "dopant": "Tc", "site": "ads1", "depth": 1.1250395520756618, "conv1": -0.572854, "conv2": 0.479247, "en1": -93.75412366, "en2": -94.24547476, "defecttype": "adsorbate", "extension_factor": 0.9596781486874024, "supercell": 221, "dopant_chemical_potential": -10.341723195, "eform": -0.4956189049999864, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 3, "converged": false}


unique_id: 16e1904cb105f3354ce90043052c8bf4
username: fafb
key_value_pairs:
  {"name": "As2_Pm_int1", "host": "As2", "dopant": "Pm", "site": "int1", "depth": -0.004339277066192744, "conv1": 0.0274452, "conv2": 0.0376935, "en1": -80.95393067, "en2": -81.35688116, "defecttype": "interstitial", "extension_factor": 1.240683130929095, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: eefce0958b8e30b444a0f3621f83387b
username: fafb
key_value_pairs:
  {"name": "BiITe_Yb_ads0", "host": "BiITe", "dopant": "Yb", "site": "ads0", "depth": 2.516457300813029, "conv1": -0.255857, "conv2": -0.489853, "en1": -90.25208322, "en2": -90.55960037, "defecttype": "adsorbate", "extension_factor": 0.9724511901144184, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 7c4782989a271a69a521b9071fe85a65
username: fafb
key_value_pairs:
  {"name": "BiITe_Ni_ads3", "host": "BiITe", "dopant": "Ni", "site": "ads3", "depth": -2.170217526634296, "conv1": 0.0535718, "conv2": -0.320205, "en1": -90.11804382, "en2": -90.61306654, "defecttype": "adsorbate", "extension_factor": 0.9731101014206456, "supercell": 331, "dopant_chemical_potential": -5.469610195, "eform": 2.422236014999994, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 2, "converged": false}


unique_id: 870420774f5e9e9bdb50ab1bceb23755
username: fafb
key_value_pairs:
  {"name": "C2H2_I_int0", "host": "C2H2", "dopant": "I", "site": "int0", "depth": -0.18213354087107958, "conv1": -2.86785, "conv2": -0.265633, "en1": -354.08642444, "en2": -367.07237484, "defecttype": "interstitial", "extension_factor": 1.4924428222138348, "supercell": 441, "dopant_chemical_potential": -1.522929255, "eform": 43.57173811500001, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: ad3321abb32bb31e407ceafd524b4ea6
username: fafb
key_value_pairs:
  {"name": "BiITe_Ge_ads1", "host": "BiITe", "dopant": "Ge", "site": "ads1", "depth": 1.795217107864749, "conv1": -0.401987, "conv2": -0.167689, "en1": -90.09710801, "en2": -89.86105806, "defecttype": "adsorbate", "extension_factor": 1.035263935659284, "supercell": 331, "dopant_chemical_potential": -4.507869405, "eform": 2.212503704999995, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 4616b6bd02a3c5304d77b10caa2e29ad
username: fafb
key_value_pairs:
  {"name": "Bi2I6_F_ads1", "host": "Bi2I6", "dopant": "F", "site": "ads1", "depth": 0.9625580983162662, "conv1": -0.259208, "conv2": -0.5170130000000001, "en1": -86.31886033, "en2": -86.58952369, "defecttype": "interstitial", "extension_factor": 1.0299719431684746, "supercell": 221, "dopant_chemical_potential": -1.8299670325, "eform": -1.3514239974999862, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: 8714f919279c2c5871c7a22d5e34d7c9
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Sc_ads0", "host": "Bi2I6", "dopant": "Sc", "site": "ads0", "depth": 2.2887166511017427, "conv1": 1.54006, "conv2": -1.44707, "en1": -89.50394855, "en2": -92.06832143, "defecttype": "adsorbate", "extension_factor": 0.9825179981645272, "supercell": 221, "dopant_chemical_potential": -6.249091255, "eform": -2.411097514999991, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 610ef891957686e8b8f8a79158f7f63f
username: fafb
key_value_pairs:
  {"name": "C2H2_Pm_int0", "host": "C2H2", "dopant": "Pm", "site": "int0", "depth": 0.021237095651224617, "conv1": 0.318107, "conv2": -0.532208, "en1": -351.38696116, "en2": -354.60640482, "defecttype": "interstitial", "extension_factor": 1.3150626218513113, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 2ea42e3ac5484e4edacdd4ec63d2d85e
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Pm_ads0", "host": "Nb4C3", "dopant": "Pm", "site": "ads0", "depth": 2.43528834170191, "conv1": 0.00413004, "conv2": 0.00149683, "en1": -1125.52701187, "en2": -1125.80024542, "defecttype": "adsorbate", "extension_factor": 1.2343005345399958, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: a5cd42d6c35956901904c0b6b8909042
username: fafb
key_value_pairs:
  {"name": "BiITe_Mg_ads0", "host": "BiITe", "dopant": "Mg", "site": "ads0", "depth": 2.361147982836415, "conv1": -0.1885869999999999, "conv2": -0.0516116, "en1": -88.7436453, "en2": -89.28037090000001, "defecttype": "adsorbate", "extension_factor": 0.9895910760087614, "supercell": 331, "dopant_chemical_potential": -1.502700195, "eform": -0.2119783449999941, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 74a2f1c1858cb2dfccd2c1cbdc55ecb9
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Pm_int0", "host": "Mo2CO2", "dopant": "Pm", "site": "int0", "depth": -0.0451167826870709, "conv1": 0.151241, "conv2": 0.0407526, "en1": -707.82284811, "en2": -708.11658203, "defecttype": "interstitial", "extension_factor": 3.977277337069513, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": -8, "converged": false}


unique_id: c35de1d2c0b8a4a3c9c0191d9e5a4be3
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Au_ads1", "host": "Bi2I6", "dopant": "Au", "site": "ads1", "depth": 0.9014156700994668, "conv1": 0.998146, "conv2": 0.496921, "en1": -86.96536751, "en2": -87.07021434, "defecttype": "interstitial", "extension_factor": 1.0432002427596416, "supercell": 221, "dopant_chemical_potential": -3.2074311425, "eform": -0.4546505375000001, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 921fd3b6f1fad97082226decafc7469c
username: fafb
key_value_pairs:
  {"name": "BiITe_Cd_ads4", "host": "BiITe", "dopant": "Cd", "site": "ads4", "depth": -1.7212531337922996, "conv1": 0.8396809999999999, "conv2": -1.62784, "en1": -88.24819173, "en2": -89.94177665, "defecttype": "adsorbate", "extension_factor": 0.9869435755376912, "supercell": 331, "dopant_chemical_potential": -0.76510757, "eform": -1.6109767199999945, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": false}


unique_id: babec15bfec0353b40d70794df96ac8f
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Cu_int2", "host": "Bi2I6", "dopant": "Cu", "site": "int2", "depth": -0.26548603430216877, "conv1": 0.758682, "conv2": 0.469312, "en1": -90.23674973, "en2": -89.40067192, "defecttype": "interstitial", "extension_factor": 1.0267351630400066, "supercell": 221, "dopant_chemical_potential": -3.7298232125, "eform": -2.262716047499987, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 3, "converged": false}


unique_id: 5741020b96eba06c844e4f07ffc24fca
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_B_ads2", "host": "Ti2CO2", "dopant": "B", "site": "ads2", "depth": 1.0738922407001308, "conv1": -0.00387323, "conv2": -0.0320513, "en1": -721.70975102, "en2": -721.56717406, "defecttype": "adsorbate", "extension_factor": 1.099810006360326, "supercell": 441, "dopant_chemical_potential": -6.7059564875, "eform": -168.9159090424999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 944f66b70a2b8dc1ffff22dd7193b089
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Zr_ads1", "host": "Mo2CO2", "dopant": "Zr", "site": "ads1", "depth": 1.5119628874728033, "conv1": 0.043979, "conv2": -0.100779, "en1": -737.61240987, "en2": -738.64366358, "defecttype": "adsorbate", "extension_factor": 0.9342082152171124, "supercell": 441, "dopant_chemical_potential": -8.521698665, "eform": -0.7995345749999689, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 4f2a550d1af46b8badbd634d6f266e72
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Tb_ads0", "host": "Nb4C3", "dopant": "Tb", "site": "ads0", "depth": 1.680013836293385, "conv1": -0.00440184, "conv2": -0.00144633, "en1": -1129.1933599, "en2": -1125.87905297, "defecttype": "adsorbate", "extension_factor": 0.9152455542740278, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: bc90864c3a3b764f9c2cf2df62887d8b
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Tb_int0", "host": "Mo2CO2", "dopant": "Tb", "site": "int0", "depth": 0.03925486239254992, "conv1": 0.0326546, "conv2": -0.00769253, "en1": -720.82554223, "en2": -721.89017931, "defecttype": "interstitial", "extension_factor": 3.6687333241910127, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": -10, "converged": true}


unique_id: d68bcf60e35027019fe1816379676d63
username: fafb
key_value_pairs:
  {"name": "C2H2_Tb_int0", "host": "C2H2", "dopant": "Tb", "site": "int0", "depth": 0.011780502128892896, "conv1": -1.09893, "conv2": 0.307559, "en1": -368.50754604, "en2": -381.62848073, "defecttype": "interstitial", "extension_factor": 1.4142384064840434, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: fcb64032e49b23dc7b062af6dfc4145e
username: fafb
key_value_pairs:
  {"name": "C2H2_Zr_ads1", "host": "C2H2", "dopant": "Zr", "site": "ads1", "depth": 2.230720667190502, "conv1": -0.00444349, "conv2": -0.00076044, "en1": -411.54141884, "en2": -411.55913572, "defecttype": "adsorbate", "extension_factor": 1.0389577430634438, "supercell": 441, "dopant_chemical_potential": -8.521698665, "eform": 6.083746645000047, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 7bc774e2c05b855ff66f8e0484f8a231
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ba_int1", "host": "Bi2I6", "dopant": "Ba", "site": "int1", "depth": 0.002588391136056172, "conv1": -0.0238499, "conv2": 0.970591, "en1": -33.59815986, "en2": -62.87803793, "defecttype": "interstitial", "extension_factor": 1.3443449396369782, "supercell": 221, "dopant_chemical_potential": -1.90654936, "eform": 22.43664409000001, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": true}


unique_id: 8d126c22c51a84cd00ec3e9f2c9fb1ab
username: fafb
key_value_pairs:
  {"name": "CMo2O2_C_int1", "host": "Mo2CO2", "dopant": "C", "site": "int1", "depth": 0.5597908031469254, "conv1": 0.0225524, "conv2": -0.047731, "en1": -736.08560126, "en2": -736.18018233, "defecttype": "interstitial", "extension_factor": 1.121854829011017, "supercell": 441, "dopant_chemical_potential": -9.2282470075, "eform": 2.3704950175000032, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 3b4628a411b7e9786c92a15683646d50
username: fafb
key_value_pairs:
  {"name": "As2_B_ads1", "host": "As2", "dopant": "B", "site": "ads1", "depth": 1.4587498168607882, "conv1": -0.0111341, "conv2": -0.000352673, "en1": -84.44263113, "en2": -84.53090443, "defecttype": "adsorbate", "extension_factor": 1.0260674073150038, "supercell": 331, "dopant_chemical_potential": -6.7059564875, "eform": 1.796855437499996, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: daf768ac04b2d34aa97c5908faf87411
username: fafb
key_value_pairs:
  {"name": "BiITe_Ru_ads0", "host": "BiITe", "dopant": "Ru", "site": "ads0", "depth": 2.254753931315937, "conv1": -1.13659, "conv2": -0.2336389999999999, "en1": -93.17730715, "en2": -92.2863066, "defecttype": "adsorbate", "extension_factor": 0.973583053080762, "supercell": 331, "dopant_chemical_potential": -9.241992205, "eform": 4.521377964999997, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 3, "converged": false}


unique_id: d901f2d54613593c3d2b8ae4af028cda
username: fafb
key_value_pairs:
  {"name": "C3Nb4_N_int0", "host": "Nb4C3", "dopant": "N", "site": "int0", "depth": 0.00032491087421663255, "conv1": -0.00123965, "conv2": 0.0872756, "en1": -1126.47924647, "en2": -1126.47554899, "defecttype": "interstitial", "extension_factor": 1.0350405858468528, "supercell": 441, "dopant_chemical_potential": -8.34141351, "eform": 7.063831899999803, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 5fcecd3bc5af12788d7fe10999229aca
username: fafb
key_value_pairs:
  {"name": "As2_Ga_int1", "host": "As2", "dopant": "Ga", "site": "int1", "depth": 0.010481449681685904, "conv1": -0.00247474, "conv2": -0.0092217, "en1": -78.88431918, "en2": -78.93486207, "defecttype": "interstitial", "extension_factor": 1.299779444450036, "supercell": 331, "dopant_chemical_potential": -2.92144759375, "eform": 3.6083889037500088, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 9c612324d6cf581435e90d0795842382
username: fafb
key_value_pairs:
  {"name": "C3Nb4_S_ads0", "host": "Nb4C3", "dopant": "S", "site": "ads0", "depth": 1.5861087244866718, "conv1": -0.00288179, "conv2": -9.0752e-05, "en1": -1131.26716597, "en2": -1131.2644842, "defecttype": "adsorbate", "extension_factor": 0.9638834647653968, "supercell": 441, "dopant_chemical_potential": -3.50545684, "eform": -2.5610599800000613, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 16b7da32b67c30476213213d5a5b16dc
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Bi_ads2", "host": "Nb2CO2", "dopant": "Bi", "site": "ads2", "depth": 1.5943347925788154, "conv1": 3.93644, "conv2": -4.83055, "en1": -777.08343241, "en2": -780.03990203, "defecttype": "adsorbate", "extension_factor": 1.027205145707635, "supercell": 441, "dopant_chemical_potential": -3.8828783716666666, "eform": -8.42702298833336, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 96da38ffa66d5fcdf6a79daba274cf5a
username: fafb
key_value_pairs:
  {"name": "CNb2O2_P_ads1", "host": "Nb2CO2", "dopant": "P", "site": "ads1", "depth": 1.3782239032716692, "conv1": -0.0048631, "conv2": -4.880609999999999e-05, "en1": -770.82867745, "en2": -770.8333471, "defecttype": "adsorbate", "extension_factor": 0.9722977490308145, "supercell": 441, "dopant_chemical_potential": -5.37555892, "eform": 2.272212490000012, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 1c213948f47d57602ecc70e550571228
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Co_ads1", "host": "Bi2I6", "dopant": "Co", "site": "ads1", "depth": 0.8335738861316153, "conv1": 0.353865, "conv2": 0.048634, "en1": -91.12826332, "en2": -91.90424492, "defecttype": "interstitial", "extension_factor": 1.0653634130323757, "supercell": 221, "dopant_chemical_potential": -7.035318725, "eform": -1.46079353499999, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 3, "converged": false}


unique_id: 3ac503a2a511c1eb7d0456f9bb11059e
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ag_ads1", "host": "Nb2CO2", "dopant": "Ag", "site": "ads1", "depth": 1.765675444980276, "conv1": -0.00105591, "conv2": -0.0003458909999999, "en1": -768.69562327, "en2": -768.69545212, "defecttype": "adsorbate", "extension_factor": 0.9977834865767392, "supercell": 441, "dopant_chemical_potential": -2.7174974175, "eform": 1.7520459674999542, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: a6a4a916908371abd73ee0de88a9e45c
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Rb_ads0", "host": "Nb2CO2", "dopant": "Rb", "site": "ads0", "depth": 2.1345726906078073, "conv1": -0.00389505, "conv2": -6.44941e-05, "en1": -770.72314002, "en2": -770.72321039, "defecttype": "adsorbate", "extension_factor": 0.9782469101232988, "supercell": 441, "dopant_chemical_potential": -0.933634225, "eform": -2.0595754949999816, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: fff22c2cfdeb438e98f4deb0563a367f
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Re_int4", "host": "Bi2I6", "dopant": "Re", "site": "int4", "depth": 1.7203475535411922e-05, "conv1": -0.0046909, "conv2": 4.6649e-06, "en1": -88.09866655, "en2": -88.10534157, "defecttype": "interstitial", "extension_factor": 1.009089636045405, "supercell": 221, "dopant_chemical_potential": -12.42760037, "eform": 7.730391460000013, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 7, "converged": true}


unique_id: 9a17d49ae4b3b42b17aa7059166ac61d
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Cs_int3", "host": "Bi2I6", "dopant": "Cs", "site": "int3", "depth": 0.4866317652981946, "conv1": -0.0970206, "conv2": -0.763484, "en1": -87.39587973, "en2": -87.52667447, "defecttype": "interstitial", "extension_factor": 1.2382151187360118, "supercell": 221, "dopant_chemical_potential": -0.847900625, "eform": -3.270641184999997, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: 3a8fac7c51f4c61f59c260c8c84143d4
username: fafb
key_value_pairs:
  {"name": "BiITe_In_ads1", "host": "BiITe", "dopant": "In", "site": "ads1", "depth": 1.8975012420059278, "conv1": -0.221903, "conv2": -0.7135819999999999, "en1": -91.70374873, "en2": -92.31311919, "defecttype": "adsorbate", "extension_factor": 1.00240955473278, "supercell": 331, "dopant_chemical_potential": -2.5362335, "eform": -2.211193329999995, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 82c5e74a97f007c51d0bb245122cce31
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ga_ads0", "host": "Nb4C3", "dopant": "Ga", "site": "ads0", "depth": 1.6756450372360872, "conv1": -0.00376707, "conv2": -6.71817e-05, "en1": -1127.89605267, "en2": -1127.89382763, "defecttype": "adsorbate", "extension_factor": 0.9708018298256178, "supercell": 441, "dopant_chemical_potential": -2.92144759375, "eform": 0.2255873437498765, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 38380b23b3117d8894c07c3e866ea9a6
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ga_int0", "host": "Mo2CO2", "dopant": "Ga", "site": "int0", "depth": 0.1441116647341695, "conv1": 0.00189134, "conv2": 0.00416196, "en1": -722.05376309, "en2": -722.0434532, "defecttype": "interstitial", "extension_factor": 1.8531129955653112, "supercell": 441, "dopant_chemical_potential": -2.92144759375, "eform": 10.200424733749935, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 9, "converged": true}


unique_id: 6e2df5c7c7ad4a9d1ca89f2b0eaf0da1
username: fafb
key_value_pairs:
  {"name": "C2H2_Ga_int0", "host": "C2H2", "dopant": "Ga", "site": "int0", "depth": -0.013439040007505948, "conv1": -0.337102, "conv2": -0.2207039999999999, "en1": -394.3875055, "en2": -399.05146801, "defecttype": "interstitial", "extension_factor": 1.3171221041716747, "supercell": 441, "dopant_chemical_potential": -2.92144759375, "eform": 12.991163283750009, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: d2f73b3842158fb0a4c60f3c6f9235b8
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Se_ads2", "host": "Nb4C3", "dopant": "Se", "site": "ads2", "depth": 1.519930254198539, "conv1": -0.00413808, "conv2": -6.33647e-05, "en1": -1131.85699604, "en2": -1131.85674897, "defecttype": "adsorbate", "extension_factor": 0.9842245016466238, "supercell": 441, "dopant_chemical_potential": -3.5038482133333333, "eform": -3.1549333766666563, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 6999b5e4143be0863d9c90eaa18cc0cd
username: fafb
key_value_pairs:
  {"name": "C2H2_Se_int2", "host": "C2H2", "dopant": "Se", "site": "int2", "depth": 2.900622753345486, "conv1": 0.0723147, "conv2": -0.0946513, "en1": -401.07743151, "en2": -401.85229759, "defecttype": "adsorbate", "extension_factor": 2.232336278722584, "supercell": 441, "dopant_chemical_potential": -3.5038482133333333, "eform": 10.772734323333372, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: 32c212f6349725393c293dba7ceb2135
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Se_int0", "host": "Ti2CO2", "dopant": "Se", "site": "int0", "depth": -0.13210555507364677, "conv1": -0.00955933, "conv2": 0.0442434, "en1": -712.52209555, "en2": -712.43426161, "defecttype": "interstitial", "extension_factor": 1.3957203241339728, "supercell": 441, "dopant_chemical_potential": -3.5038482133333333, "eform": -162.98510486666666, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: ea24c955f7f930648981c736a3b38789
username: fafb
key_value_pairs:
  {"name": "C2H2_O_int1", "host": "C2H2", "dopant": "O", "site": "int1", "depth": -1.8166743316878795, "conv1": -0.00336042, "conv2": 0.0001837159999999, "en1": -411.30778125, "en2": -411.33582476, "defecttype": "adsorbate", "extension_factor": 1.4631188898587422, "supercell": 441, "dopant_chemical_potential": -4.953416425, "eform": 2.7387753650000377, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 98546993f5b943123b9e92bb0571ddb0
username: fafb
key_value_pairs:
  {"name": "Bi2I6_As_ads0", "host": "Bi2I6", "dopant": "As", "site": "ads0", "depth": 2.328477806223226, "conv1": 0.078168, "conv2": 0.610577, "en1": -86.64537203, "en2": -86.82036226, "defecttype": "adsorbate", "extension_factor": 1.0097129750102842, "supercell": 221, "dopant_chemical_potential": -4.681127165, "eform": 1.2688975650000112, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: 729e32c5d8985a15577d6200234dc056
username: fafb
key_value_pairs:
  {"name": "BiITe_Al_int3", "host": "BiITe", "dopant": "Al", "site": "int3", "depth": 0.5129437596737649, "conv1": -0.397017, "conv2": -0.834583, "en1": -94.28893907, "en2": -94.54879963, "defecttype": "interstitial", "extension_factor": 1.0502133858873202, "supercell": 331, "dopant_chemical_potential": -3.7374191225, "eform": -3.245688147500005, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 1c32a733f1d6efe50171133d2c89c977
username: fafb
key_value_pairs:
  {"name": "BiITe_Pt_int1", "host": "BiITe", "dopant": "Pt", "site": "int1", "depth": -0.06034344527779092, "conv1": 0.07126, "conv2": -0.6403220000000001, "en1": -93.22605949, "en2": -93.58186061, "defecttype": "interstitial", "extension_factor": 1.153975930733057, "supercell": 331, "dopant_chemical_potential": -6.1156370275, "eform": 0.0994687774999931, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 2, "converged": false}


unique_id: a810b0e5dcf1b6f6bcecd1e79a3828e5
username: fafb
key_value_pairs:
  {"name": "CNb2O2_P_int0", "host": "Nb2CO2", "dopant": "P", "site": "int0", "depth": -0.021801497304880853, "conv1": -0.00252464, "conv2": -0.000471344, "en1": -762.23027482, "en2": -762.23099459, "defecttype": "interstitial", "extension_factor": 1.3292318169293655, "supercell": 441, "dopant_chemical_potential": -5.37555892, "eform": 10.874564999999958, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: e15f3df86d23ca2a58d297dfa7f8a07b
username: fafb
key_value_pairs:
  {"name": "C3Nb4_S_int1", "host": "Nb4C3", "dopant": "S", "site": "int1", "depth": -1.2071430897704958, "conv1": -0.4341779999999999, "conv2": -0.11792, "en1": -1094.62559816, "en2": -1094.94643566, "defecttype": "adsorbate", "extension_factor": 2.1500503916036107, "supercell": 441, "dopant_chemical_potential": -3.50545684, "eform": 33.75698856, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": -6, "converged": false}


unique_id: 1159d962f928f554222a17ae10c31373
username: fafb
key_value_pairs:
  {"name": "As2_Ga_ads0", "host": "As2", "dopant": "Ga", "site": "ads0", "depth": 4.586539862724279, "conv1": -0.0038085, "conv2": -0.000814723, "en1": -81.02639537, "en2": -81.07287776, "defecttype": "adsorbate", "extension_factor": 1.0133915702559146, "supercell": 331, "dopant_chemical_potential": -2.92144759375, "eform": 1.4703732137500056, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: a7953882f3bcf3aad926b337d683c21a
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Pd_int4", "host": "Bi2I6", "dopant": "Pd", "site": "int4", "depth": -0.0007858370483629771, "conv1": 0.0726911, "conv2": 0.0557947, "en1": -89.54562705, "en2": -90.31589356, "defecttype": "interstitial", "extension_factor": 1.0241450955511513, "supercell": 221, "dopant_chemical_potential": -5.223210975, "eform": -1.6845499249999998, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 9c8c67cc4e037b1c146f4f6810eeef7c
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Co_int0", "host": "Bi2I6", "dopant": "Co", "site": "int0", "depth": 0.01558271752972139, "conv1": -0.7880159999999999, "conv2": 0.5633020000000001, "en1": -90.1458157, "en2": -89.16438358, "defecttype": "interstitial", "extension_factor": 1.1548643507283307, "supercell": 221, "dopant_chemical_potential": -7.035318725, "eform": 1.2790678050000004, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 4, "converged": false}


unique_id: 60cfb8a9c81bb4fe22a37b23c3accc6f
username: fafb
key_value_pairs:
  {"name": "BiITe_Rh_ads1", "host": "BiITe", "dopant": "Rh", "site": "ads1", "depth": 1.7161191589084306, "conv1": 0.437802, "conv2": -0.185908, "en1": -93.12563903, "en2": -93.08959498, "defecttype": "adsorbate", "extension_factor": 0.9608992818645602, "supercell": 331, "dopant_chemical_potential": -7.24930329, "eform": 1.725400669999999, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 2, "converged": false}


unique_id: 95b0a80ad1333be01db110345e356a32
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ag_int0", "host": "Nb2CO2", "dopant": "Ag", "site": "int0", "depth": 0.022156939291939598, "conv1": -0.615859, "conv2": 0.0123637, "en1": -749.26578845, "en2": -751.87513139, "defecttype": "interstitial", "extension_factor": 1.7761061319653182, "supercell": 441, "dopant_chemical_potential": -2.7174974175, "eform": 18.5723666975, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: 7e665e9ea256bd9b5b92fdf816eda7f3
username: fafb
key_value_pairs:
  {"name": "CMo2O2_C_ads0", "host": "Mo2CO2", "dopant": "C", "site": "ads0", "depth": 0.3849805256615112, "conv1": 0.0334729, "conv2": 0.0657881, "en1": -735.99152786, "en2": -736.76913144, "defecttype": "interstitial", "extension_factor": 1.057332103901448, "supercell": 441, "dopant_chemical_potential": -9.2282470075, "eform": 1.7815459074999591, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: eea740139cee70ae60fe15e9e573af88
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Te_ads2", "host": "Mo2CO2", "dopant": "Te", "site": "ads2", "depth": 1.7159125317703066, "conv1": -0.0950109, "conv2": -0.0258341, "en1": -730.06886223, "en2": -729.92548893, "defecttype": "adsorbate", "extension_factor": 1.106557006924146, "supercell": 441, "dopant_chemical_potential": -3.14365439, "eform": 2.540595799999954, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 5d39c38313ab90a259c234c763ceca98
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Te_int2", "host": "Nb4C3", "dopant": "Te", "site": "int2", "depth": 0.14461704700754202, "conv1": -0.0195953, "conv2": -0.0197232, "en1": -1110.75307809, "en2": -1111.26271716, "defecttype": "interstitial", "extension_factor": 1.0847202228183614, "supercell": 441, "dopant_chemical_potential": -3.14365439, "eform": 17.078904609999945, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: e7de5c6f13d06daf019c6c5f886da128
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ba_ads0", "host": "Bi2I6", "dopant": "Ba", "site": "ads0", "depth": 2.6778438670288374, "conv1": 0.214067, "conv2": -1.54695, "en1": -88.80565515, "en2": -90.10721285, "defecttype": "adsorbate", "extension_factor": 0.977840346761748, "supercell": 221, "dopant_chemical_potential": -1.90654936, "eform": -4.792530829999991, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -3, "converged": false}


unique_id: 95165fc85030ae76ff1c22eaacd55c81
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Te_ads0", "host": "Ti2CO2", "dopant": "Te", "site": "ads0", "depth": 1.849613863745063, "conv1": -0.00387107, "conv2": -8.8068e-05, "en1": -720.36467376, "en2": -720.37619647, "defecttype": "adsorbate", "extension_factor": 1.0021996686842725, "supercell": 441, "dopant_chemical_potential": -3.14365439, "eform": -171.28723354999994, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 85be4b0175aa636237b87d750430f156
username: fafb
key_value_pairs:
  {"name": "C2H2_Te_ads2", "host": "C2H2", "dopant": "Te", "site": "ads2", "depth": 2.517789610376838, "conv1": -0.00474103, "conv2": -0.00103138, "en1": -409.5913653, "en2": -409.88355519, "defecttype": "adsorbate", "extension_factor": 1.3394067810819514, "supercell": 441, "dopant_chemical_potential": -3.14365439, "eform": 2.381282900000036, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 8c8eb3a48da5667acff5a0f00662e02e
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Cr_ads0", "host": "Bi2I6", "dopant": "Cr", "site": "ads0", "depth": 2.284537628263993, "conv1": -0.246744, "conv2": 0.5560649999999999, "en1": -91.43897539, "en2": -91.26263262, "defecttype": "adsorbate", "extension_factor": 0.9836473104315262, "supercell": 221, "dopant_chemical_potential": -9.512811205, "eform": 1.6583112450000022, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -3, "converged": false}


unique_id: b9f54b4d8d386d41f552aeddb84e56c4
username: fafb
key_value_pairs:
  {"name": "BiITe_Ru_int1", "host": "BiITe", "dopant": "Ru", "site": "int1", "depth": -0.17450477537091375, "conv1": -0.170667, "conv2": 0.021374, "en1": -6.10781459, "en2": -40.0336503, "defecttype": "interstitial", "extension_factor": 1.1866091972140322, "supercell": 331, "dopant_chemical_potential": -9.241992205, "eform": 56.774034265, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -5, "converged": false}


unique_id: f0c2874c5e83a67b64ec672b0fe8ea5c
username: fafb
key_value_pairs:
  {"name": "As2_B_int0", "host": "As2", "dopant": "B", "site": "int0", "depth": -0.010144432412650648, "conv1": -0.0049052, "conv2": -0.00183328, "en1": -82.13047743, "en2": -82.16498262, "defecttype": "interstitial", "extension_factor": 3.8041983368509, "supercell": 331, "dopant_chemical_potential": -6.7059564875, "eform": 4.1627772474999984, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 854d872b0dd7f912694d0c68fc3be38b
username: fafb
key_value_pairs:
  {"name": "C3Nb4_N_ads1", "host": "Nb4C3", "dopant": "N", "site": "ads1", "depth": 1.3332539085447563, "conv1": -0.00210777, "conv2": -6.99354e-05, "en1": -1134.88903168, "en2": -1134.89500512, "defecttype": "adsorbate", "extension_factor": 0.9566351642808868, "supercell": 441, "dopant_chemical_potential": -8.34141351, "eform": -1.3556242300000412, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: bd0d67629828274853e60a41ee610873
username: fafb
key_value_pairs:
  {"name": "As2_Se_ads2", "host": "As2", "dopant": "Se", "site": "ads2", "depth": 3.1333971103867673, "conv1": -0.00168934, "conv2": 0.000559046, "en1": -82.43489108, "en2": -82.43531966, "defecttype": "adsorbate", "extension_factor": 1.2309799642717898, "supercell": 331, "dopant_chemical_potential": -3.5038482133333333, "eform": 0.6903319333333315, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 8b72d2a4848fa3a954f41c7f570aad7f
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Se_ads1", "host": "Ti2CO2", "dopant": "Se", "site": "ads1", "depth": 1.8372721642236556, "conv1": -0.0037863, "conv2": -0.00216229, "en1": -720.0444509, "en2": -720.06238894, "defecttype": "adsorbate", "extension_factor": 1.0675014052158829, "supercell": 441, "dopant_chemical_potential": -3.5038482133333333, "eform": -170.61323219666662, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: eaf24ce34dfe9eff8853c94ba0b9770c
username: fafb
key_value_pairs:
  {"name": "Bi2I6_N_int4", "host": "Bi2I6", "dopant": "N", "site": "int4", "depth": 0.004742371528643088, "conv1": -0.0438755999999999, "conv2": 0.5865199999999999, "en1": -86.67703904, "en2": -87.70125012, "defecttype": "interstitial", "extension_factor": 1.0150971048623187, "supercell": 221, "dopant_chemical_potential": -8.34141351, "eform": 4.048296050000009, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": true}


unique_id: 3192002a5ed845d7c3e941bf561833e8
username: fafb
key_value_pairs:
  {"name": "C2H2_O_ads0", "host": "C2H2", "dopant": "O", "site": "ads0", "depth": 1.7358973961304789, "conv1": -0.00408398, "conv2": -0.000446953, "en1": -411.97407065, "en2": -411.94813964, "defecttype": "adsorbate", "extension_factor": 1.0377342265049168, "supercell": 441, "dopant_chemical_potential": -4.953416425, "eform": 2.1264604849999955, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: ec1464059f178c2ebfb5bea161fcb83b
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Y_ads2", "host": "Ti2CO2", "dopant": "Y", "site": "ads2", "depth": 2.5817240508243273, "conv1": -0.00644219, "conv2": -0.00422752, "en1": -721.89059441, "en2": -722.18810498, "defecttype": "adsorbate", "extension_factor": 1.2833903825852833, "supercell": 441, "dopant_chemical_potential": -6.42870606, "eform": -169.81409039000005, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 36bb47304b09b89f8fc43dabd0640785
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Tl_ads0", "host": "Nb2CO2", "dopant": "Tl", "site": "ads0", "depth": 2.0076783566039973, "conv1": -0.00146228, "conv2": -8.24541e-05, "en1": -770.16969588, "en2": -770.16773283, "defecttype": "adsorbate", "extension_factor": 1.039619990219126, "supercell": 441, "dopant_chemical_potential": -2.229339995, "eform": -0.2083921649999958, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 3af79169923c16c9924c9a1fc62ac35a
username: fafb
key_value_pairs:
  {"name": "BiITe_Pt_ads0", "host": "BiITe", "dopant": "Pt", "site": "ads0", "depth": 2.1832495478726734, "conv1": 0.124977, "conv2": 0.591646, "en1": -90.78742382, "en2": -90.58758026, "defecttype": "adsorbate", "extension_factor": 0.9752966881244608, "supercell": 331, "dopant_chemical_potential": -6.1156370275, "eform": 3.093749127500004, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: ee2b2b44a1a4268996223ecc263ed4c2
username: fafb
key_value_pairs:
  {"name": "BiITe_Al_ads2", "host": "BiITe", "dopant": "Al", "site": "ads2", "depth": 1.1416239959398407, "conv1": -0.127475, "conv2": 1.09361, "en1": -93.49481829, "en2": -92.7110084, "defecttype": "adsorbate", "extension_factor": 0.9939296021950664, "supercell": 331, "dopant_chemical_potential": -3.7374191225, "eform": -1.4078969174999971, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 2ee750df25681e4132420143877166a6
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Cs_ads2", "host": "Bi2I6", "dopant": "Cs", "site": "ads2", "depth": 2.4620926759118267, "conv1": -0.837362, "conv2": 0.225571, "en1": -88.90758001, "en2": -87.74110441, "defecttype": "adsorbate", "extension_factor": 1.0021769513848269, "supercell": 221, "dopant_chemical_potential": -0.847900625, "eform": -3.485071124999999, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 57be89b83012d7e5c2fb076313dbb45d
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Er_int4", "host": "Bi2I6", "dopant": "Er", "site": "int4", "depth": 0.0004857080803054556, "conv1": -0.000178308, "conv2": 0.000458419, "en1": -88.20433535, "en2": -88.25561109, "defecttype": "interstitial", "extension_factor": 1.006338656282325, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": true}


unique_id: adb44c653f385fb7a86f2975c3ff1333
username: fafb
key_value_pairs:
  {"name": "C2H2_Ga_ads1", "host": "C2H2", "dopant": "Ga", "site": "ads1", "depth": 2.570408088672174, "conv1": -0.0146822, "conv2": -0.000140688, "en1": -409.37431091, "en2": -409.49340475, "defecttype": "adsorbate", "extension_factor": 1.4286355856852877, "supercell": 441, "dopant_chemical_potential": -2.92144759375, "eform": 2.5492265437499926, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 4239b351e64fd7219a9be6c6187220c8
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ga_ads1", "host": "Mo2CO2", "dopant": "Ga", "site": "ads1", "depth": 1.7332027890326474, "conv1": 0.00360149, "conv2": 0.00111254, "en1": -732.52841173, "en2": -732.51593271, "defecttype": "adsorbate", "extension_factor": 1.0568510528818282, "supercell": 441, "dopant_chemical_potential": -2.92144759375, "eform": -0.2720547762500329, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 281d61bd3302add72dfe2f887338a728
username: fafb
key_value_pairs:
  {"name": "BiITe_La_ads5", "host": "BiITe", "dopant": "La", "site": "ads5", "depth": -1.9870558070138076, "conv1": -0.6918880000000001, "conv2": 1.89591, "en1": -99.21283335, "en2": -97.07381929, "defecttype": "adsorbate", "extension_factor": 0.9952256382918376, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 6f64aeb3b7ff8f61494df02b392871fe
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ga_int1", "host": "Nb4C3", "dopant": "Ga", "site": "int1", "depth": -1.0721142371804617, "conv1": -0.0882266999999999, "conv2": -0.0606278, "en1": -1109.16101467, "en2": -1108.70769401, "defecttype": "adsorbate", "extension_factor": 1.7306061483221231, "supercell": 441, "dopant_chemical_potential": -2.92144759375, "eform": 19.41172096374984, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": false}


unique_id: 489a1f23c40cd6e75a2e6794f6c076a8
username: fafb
key_value_pairs:
  {"name": "BiITe_V_ads3", "host": "BiITe", "dopant": "V", "site": "ads3", "depth": -2.2410233022972483, "conv1": 0.086776, "conv2": -0.144283, "en1": -93.45516562, "en2": -94.38375719, "defecttype": "adsorbate", "extension_factor": 0.9766569643378435, "supercell": 331, "dopant_chemical_potential": -8.99443121, "eform": 2.1763663800000037, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: d1763933f52affb3bb1e0801cf25b478
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Tc_int0", "host": "Bi2I6", "dopant": "Tc", "site": "int0", "depth": 0.054700258472380685, "conv1": 0.751391, "conv2": -0.216254, "en1": -91.83635586, "en2": -93.68305676, "defecttype": "interstitial", "extension_factor": 1.200455835813677, "supercell": 221, "dopant_chemical_potential": -10.341723195, "eform": 0.0667990950000074, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: eb468f706e70eda52f4a259f4b2d0177
username: fafb
key_value_pairs:
  {"name": "As2_Pm_ads0", "host": "As2", "dopant": "Pm", "site": "ads0", "depth": 4.2029862955788895, "conv1": 0.00545039, "conv2": 0.263381, "en1": -81.89614634, "en2": -81.50993593, "defecttype": "adsorbate", "extension_factor": 0.8382524320303442, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: c8811d25d5e7397b91497898a5a35f0c
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Br_ads2", "host": "Nb2CO2", "dopant": "Br", "site": "ads2", "depth": 1.8419035499417131, "conv1": -0.00255136, "conv2": -0.0301642, "en1": -768.08612146, "en2": -768.09028567, "defecttype": "adsorbate", "extension_factor": 1.1547736289773851, "supercell": 441, "dopant_chemical_potential": -1.64240752625, "eform": 1.2821225262500238, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: fbe3450f95ced9d0fa56e824527237b7
username: fafb
key_value_pairs:
  {"name": "As2_Y_ads1", "host": "As2", "dopant": "Y", "site": "ads1", "depth": 2.79251938267424, "conv1": -0.0280695999999999, "conv2": -0.0183199, "en1": -85.35334505, "en2": -85.38294902, "defecttype": "adsorbate", "extension_factor": 0.8452205480032932, "supercell": 331, "dopant_chemical_potential": -6.42870606, "eform": 0.6675604200000045, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: c7d4eb4870d4686a5c3cfc4b1d5df048
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Nb_ads0", "host": "Nb2CO2", "dopant": "Nb", "site": "ads0", "depth": 0.5345909435660703, "conv1": -0.0026639, "conv2": 2.17281e-05, "en1": -773.30902451, "en2": -773.30663872, "defecttype": "interstitial", "extension_factor": 0.9711182037725652, "supercell": 441, "dopant_chemical_potential": -10.22726841, "eform": 4.650630359999958, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 8d95ae94b35a81e3c3eaf569155b0aeb
username: fafb
key_value_pairs:
  {"name": "As2_Zr_int1", "host": "As2", "dopant": "Zr", "site": "int1", "depth": 0.004245594377531005, "conv1": -0.00186251, "conv2": -0.00131885, "en1": -85.56389416, "en2": -85.56296429999999, "defecttype": "interstitial", "extension_factor": 1.1126370917434658, "supercell": 331, "dopant_chemical_potential": -8.521698665, "eform": 2.580537744999999, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: d54c742a77b20050c9b654e2f88e823f
username: fafb
key_value_pairs:
  {"name": "As2_Tb_ads0", "host": "As2", "dopant": "Tb", "site": "ads0", "depth": 4.526407272937604, "conv1": -0.00286257, "conv2": 0.335093, "en1": -81.40504149, "en2": -81.27181206, "defecttype": "adsorbate", "extension_factor": 0.8522352981879229, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 86a5fa74a059c1505fcca6dd55c667ed
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Sb_int3", "host": "Bi2I6", "dopant": "Sb", "site": "int3", "depth": 0.4181996794586883, "conv1": 0.00350773, "conv2": -0.821274, "en1": -27.58405199, "en2": -61.31850248, "defecttype": "interstitial", "extension_factor": 1.1874195504932776, "supercell": 221, "dopant_chemical_potential": -4.14761935, "eform": 26.23724953000001, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": true}


unique_id: de366ab406a36ebcb3abf153f1968069
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Zn_ads0", "host": "Ti2CO2", "dopant": "Zn", "site": "ads0", "depth": 1.8524146198944191, "conv1": -0.00448663, "conv2": -0.0022379, "en1": -719.11960932, "en2": -719.15312062, "defecttype": "adsorbate", "extension_factor": 1.112514745719134, "supercell": 441, "dopant_chemical_potential": -1.09682738, "eform": -172.1109847099999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: fb455cc6906771085146fcfd10dbc100
username: fafb
key_value_pairs:
  {"name": "C2H2_Zn_ads2", "host": "C2H2", "dopant": "Zn", "site": "ads2", "depth": 2.5553181311847784, "conv1": 0.0181784, "conv2": -0.00258157, "en1": -408.9538747, "en2": -409.15050742, "defecttype": "adsorbate", "extension_factor": 1.4426031573487257, "supercell": 441, "dopant_chemical_potential": -1.09682738, "eform": 1.0675036600000205, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 96d8091952d0b0e69c7fc82547465735
username: fafb
key_value_pairs:
  {"name": "BiITe_Be_ads2", "host": "BiITe", "dopant": "Be", "site": "ads2", "depth": 0.9607253380258299, "conv1": -0.361572, "conv2": 0.735137, "en1": -92.64604158, "en2": -92.47722451, "defecttype": "interstitial", "extension_factor": 1.036095911314235, "supercell": 331, "dopant_chemical_potential": -3.758531975, "eform": -1.1530001749999994, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 614cc7e1feae7f5fbfa3d4064ab6210a
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Zn_ads2", "host": "Mo2CO2", "dopant": "Zn", "site": "ads2", "depth": 1.5218853525002887, "conv1": -0.0466954, "conv2": 0.00575905, "en1": -730.01012459, "en2": -730.39180174, "defecttype": "adsorbate", "extension_factor": 1.0892857196252956, "supercell": 441, "dopant_chemical_potential": -1.09682738, "eform": 0.0274559799999771, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 7dd3113d4e5b8393c3f312433567702c
username: fafb
key_value_pairs:
  {"name": "BiITe_K_int3", "host": "BiITe", "dopant": "K", "site": "int3", "depth": 0.6357594056806708, "conv1": 0.530391, "conv2": 0.590817, "en1": -88.62082431, "en2": -88.72371237, "defecttype": "interstitial", "extension_factor": 1.0725039778669638, "supercell": 331, "dopant_chemical_potential": -1.04398594, "eform": -0.1140340700000013, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: dc671257115854a5fc6c353c7ed0709d
username: fafb
key_value_pairs:
  {"name": "BiITe_Fe_ads5", "host": "BiITe", "dopant": "Fe", "site": "ads5", "depth": -1.281936244629341, "conv1": 1.35123, "conv2": -0.719949, "en1": -95.3714606, "en2": -95.06493172, "defecttype": "adsorbate", "extension_factor": 0.9823966521949687, "supercell": 331, "dopant_chemical_potential": -8.24112909, "eform": 0.7418897299999951, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: f698266257ff099ff32b34e757297b88
username: fafb
key_value_pairs:
  {"name": "C2H2_Zr_int0", "host": "C2H2", "dopant": "Zr", "site": "int0", "depth": -0.00023130429043835424, "conv1": 17.7549, "conv2": -2.82075, "en1": -267.65467768, "en2": -300.58172279, "defecttype": "interstitial", "extension_factor": 2.107077064681836, "supercell": 441, "dopant_chemical_potential": -8.521698665, "eform": 117.061159575, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: e4cae6a67d461c4a1a8a2a38c1d4bcae
username: fafb
key_value_pairs:
  {"name": "C2H2_Tb_ads1", "host": "C2H2", "dopant": "Tb", "site": "ads1", "depth": 2.5674488167830836, "conv1": -0.00697326, "conv2": -0.000249143, "en1": -409.42676969, "en2": -409.55791263, "defecttype": "adsorbate", "extension_factor": 1.0767679262458638, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 433757240472d0f816cbd082153753ed
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Zr_ads0", "host": "Nb4C3", "dopant": "Zr", "site": "ads0", "depth": 1.6180512502329578, "conv1": -2.1253900000000003, "conv2": -0.00769605, "en1": -1129.79039638, "en2": -1127.60412995, "defecttype": "adsorbate", "extension_factor": 1.2006352113555852, "supercell": 441, "dopant_chemical_potential": -8.521698665, "eform": 6.115536094999895, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": -2, "converged": false}


unique_id: 921458d21b8a00e67f0e8535dd589260
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Tb_ads1", "host": "Mo2CO2", "dopant": "Tb", "site": "ads1", "depth": 1.5742856302601662, "conv1": -0.0795265, "conv2": -0.0562572, "en1": -736.23001243, "en2": -738.11803653, "defecttype": "adsorbate", "extension_factor": 0.925388938728008, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 8bb2d112a96b5df3a3fd3498a1b52769
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Zr_int0", "host": "Mo2CO2", "dopant": "Zr", "site": "int0", "depth": 0.06547044137165026, "conv1": -0.0182064, "conv2": -0.00456229, "en1": -726.85823554, "en2": -726.96934787, "defecttype": "interstitial", "extension_factor": 2.8997959085264937, "supercell": 441, "dopant_chemical_potential": -8.521698665, "eform": 10.874781135000005, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 13, "converged": true}


unique_id: 71ce194ffd08e0fe6d55c4808bad9a9d
username: fafb
key_value_pairs:
  {"name": "BiITe_W_ads1", "host": "BiITe", "dopant": "W", "site": "ads1", "depth": 1.7340486353803433, "conv1": -0.432272, "conv2": -0.421454, "en1": -96.6723319, "en2": -97.14172693, "defecttype": "adsorbate", "extension_factor": 0.9507931552933888, "supercell": 331, "dopant_chemical_potential": -12.932701305, "eform": 3.356666734999996, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 789450eb3a9bad9b6ecef9b8a238c7c9
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Sm_int4", "host": "Bi2I6", "dopant": "Sm", "site": "int4", "depth": -0.012538819523417045, "conv1": 0.0740383999999999, "conv2": 0.495793, "en1": -95.79102804, "en2": -96.22220993, "defecttype": "interstitial", "extension_factor": 1.0314252656583949, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: ef8eee2243fe636fcd863c6db4ea4e05
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Sc_int1", "host": "Bi2I6", "dopant": "Sc", "site": "int1", "depth": -0.0032201387532066047, "conv1": -0.136419, "conv2": -1.38646, "en1": -98.3295947, "en2": -97.57598033, "defecttype": "interstitial", "extension_factor": 1.1945960133950349, "supercell": 221, "dopant_chemical_potential": -6.249091255, "eform": -7.918756414999986, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: fdb0311eb6c6197812e738772e701e00
username: fafb
key_value_pairs:
  {"name": "Bi2I6_F_int0", "host": "Bi2I6", "dopant": "F", "site": "int0", "depth": -0.00884391804191938, "conv1": -0.4523979999999999, "conv2": -0.104538, "en1": -86.40875984, "en2": -86.46772263, "defecttype": "interstitial", "extension_factor": 1.178010548771386, "supercell": 221, "dopant_chemical_potential": -1.8299670325, "eform": -1.2296229374999903, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: 9a442866257fff59b6e495c18319a96b
username: fafb
key_value_pairs:
  {"name": "C2H2_I_ads1", "host": "C2H2", "dopant": "I", "site": "ads1", "depth": 2.584703514544317, "conv1": -0.0149312999999999, "conv2": 0.000697343, "en1": -409.58383238, "en2": -409.72010442, "defecttype": "adsorbate", "extension_factor": 1.3646315914135103, "supercell": 441, "dopant_chemical_potential": -1.522929255, "eform": 0.9240085350000332, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 6ce39cc6f2733e0d37d2ec16367a6aea
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Pm_ads1", "host": "Mo2CO2", "dopant": "Pm", "site": "ads1", "depth": 2.4918725434236886, "conv1": -0.0432228, "conv2": 0.0209946, "en1": -731.60258299, "en2": -732.25981607, "defecttype": "adsorbate", "extension_factor": 1.1904153791722305, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: c2c2bda5c2780ad1f7fd972b56b6bcd1
username: fafb
key_value_pairs:
  {"name": "BiITe_Hf_ads1", "host": "BiITe", "dopant": "Hf", "site": "ads1", "depth": 1.776313924732993, "conv1": -0.1567579999999999, "conv2": -0.99921, "en1": -98.23718415, "en2": -100.18865217, "defecttype": "adsorbate", "extension_factor": 0.9357369375675172, "supercell": 331, "dopant_chemical_potential": -9.92359994, "eform": -2.6993598699999968, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: e9f7ba0ac1fbe1b913567ee05d662477
username: fafb
key_value_pairs:
  {"name": "BiITe_Mg_int1", "host": "BiITe", "dopant": "Mg", "site": "int1", "depth": -0.31135146402724345, "conv1": 1.52395, "conv2": -0.325417, "en1": -90.30697087, "en2": -91.33294112, "defecttype": "interstitial", "extension_factor": 1.1806999611529263, "supercell": 331, "dopant_chemical_potential": -1.502700195, "eform": -2.264548565000001, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: cdc8bfcedd05cf470744cdc592492073
username: fafb
key_value_pairs:
  {"name": "C2H2_Pm_ads1", "host": "C2H2", "dopant": "Pm", "site": "ads1", "depth": 2.461914769558693, "conv1": 0.000191692, "conv2": -0.257668, "en1": -409.21001811, "en2": -409.57482553, "defecttype": "adsorbate", "extension_factor": 1.0378305833862709, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: fa3e6c5170dabfa739de975bced8d210
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Au_int0", "host": "Bi2I6", "dopant": "Au", "site": "int0", "depth": -0.004400711087747759, "conv1": -1.12372, "conv2": -0.92453, "en1": -86.7362802, "en2": -87.75276074, "defecttype": "interstitial", "extension_factor": 1.2233845725963184, "supercell": 221, "dopant_chemical_potential": -3.2074311425, "eform": -1.1371969374999926, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 2, "converged": false}


unique_id: 58dfb26efbac18227248d5f7d30b0e63
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Au_ads2", "host": "Ti2CO2", "dopant": "Au", "site": "ads2", "depth": 1.7868122047700201, "conv1": -0.00422979, "conv2": 2.53193e-05, "en1": -719.40487048, "en2": -719.42694393, "defecttype": "adsorbate", "extension_factor": 1.0905233496543374, "supercell": 441, "dopant_chemical_potential": -3.2074311425, "eform": -170.27420425749995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 4255f5d12fca2ce6388469cc2ca2da2e
username: fafb
key_value_pairs:
  {"name": "C2H2_Au_ads0", "host": "C2H2", "dopant": "Au", "site": "ads0", "depth": 2.388617341533581, "conv1": -0.00144253, "conv2": -0.000178635, "en1": -409.57745522, "en2": -409.59062261, "defecttype": "adsorbate", "extension_factor": 1.0410004588424258, "supercell": 441, "dopant_chemical_potential": -3.2074311425, "eform": 2.7379922324999915, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: dc703dada7f683d29878f9d99af1fe8c
username: fafb
key_value_pairs:
  {"name": "As2_Tc_ads1", "host": "As2", "dopant": "Tc", "site": "ads1", "depth": 3.25600211166489, "conv1": 0.0110102, "conv2": -0.0241849999999999, "en1": -85.30699904, "en2": -85.36497591, "defecttype": "adsorbate", "extension_factor": 0.9237537317323584, "supercell": 331, "dopant_chemical_potential": -10.341723195, "eform": 4.598550665000005, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: a6addc413e1f54d55b9757fca6bc8fee
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Au_ads0", "host": "Mo2CO2", "dopant": "Au", "site": "ads0", "depth": 1.9117905405479294, "conv1": -0.00907486, "conv2": 0.000624387, "en1": -730.10567716, "en2": -730.07586475, "defecttype": "adsorbate", "extension_factor": 1.019868640646544, "supercell": 441, "dopant_chemical_potential": -3.2074311425, "eform": 2.453996732499932, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 5e7fdba1f281344f192d71fb0970ec1f
username: fafb
key_value_pairs:
  {"name": "BiITe_Pr_ads2", "host": "BiITe", "dopant": "Pr", "site": "ads2", "depth": 1.901146403385622, "conv1": 0.832788, "conv2": 0.5744100000000001, "en1": -96.58679634, "en2": -96.56808145, "defecttype": "adsorbate", "extension_factor": 0.9559634217139026, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 4d22491bf0c31591ea14782586e7b068
username: fafb
key_value_pairs:
  {"name": "CNb2O2_W_int0", "host": "Nb2CO2", "dopant": "W", "site": "int0", "depth": -0.017391041130245432, "conv1": 0.0874587, "conv2": -0.0132757, "en1": -761.74731535, "en2": -761.73626933, "defecttype": "interstitial", "extension_factor": 1.8588440907022776, "supercell": 441, "dopant_chemical_potential": -12.932701305, "eform": 18.926432644999963, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 10, "converged": false}


unique_id: cd8eac884d8fdbbc71d5f02e2b3abd81
username: fafb
key_value_pairs:
  {"name": "C2H2_Sc_ads1", "host": "C2H2", "dopant": "Sc", "site": "ads1", "depth": 2.2963796895192727, "conv1": -0.00497305, "conv2": -0.00952305, "en1": -411.13010441, "en2": -411.29997046, "defecttype": "adsorbate", "extension_factor": 1.0906154615929988, "supercell": 441, "dopant_chemical_potential": -6.249091255, "eform": 4.070304495000021, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: cbf442f7ddd3409c0b4a2ac959ab6358
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Sc_int1", "host": "Nb4C3", "dopant": "Sc", "site": "int1", "depth": -0.3347720223191509, "conv1": 0.057703, "conv2": 0.138513, "en1": -1110.55417738, "en2": -1110.64646159, "defecttype": "interstitial", "extension_factor": 1.425771861626417, "supercell": 441, "dopant_chemical_potential": -6.249091255, "eform": 20.800597044999964, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: fc0cf1735ed43af6247844143e7c2a4c
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Sc_ads1", "host": "Mo2CO2", "dopant": "Sc", "site": "ads1", "depth": 1.7496386021874657, "conv1": -0.5014609999999999, "conv2": -0.6116050000000001, "en1": -736.02743576, "en2": -739.09190749, "defecttype": "adsorbate", "extension_factor": 0.9888871221450528, "supercell": 441, "dopant_chemical_potential": -6.249091255, "eform": -3.5203858950000573, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": -3, "converged": false}


unique_id: ae053844147c0290d45137c33ca4596a
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Y_int0", "host": "Mo2CO2", "dopant": "Y", "site": "int0", "depth": 0.040126261604820274, "conv1": -0.0511238, "conv2": 0.00419186, "en1": -724.08147083, "en2": -725.88943046, "defecttype": "interstitial", "extension_factor": 3.393329183806661, "supercell": 441, "dopant_chemical_potential": -6.42870606, "eform": 9.861705940000007, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 34b2037c4b708892681e67a588110564
username: fafb
key_value_pairs:
  {"name": "BiITe_Li_ads2", "host": "BiITe", "dopant": "Li", "site": "ads2", "depth": 1.413749712170173, "conv1": 0.689275, "conv2": 2.1069400000000003, "en1": -91.20489711, "en2": -90.86167988, "defecttype": "adsorbate", "extension_factor": 1.0207815754955218, "supercell": 331, "dopant_chemical_potential": -1.90645214, "eform": -1.389535379999997, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: a7ca12b5aadcbf8c79596bc8f20e463e
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Zr_ads0", "host": "Bi2I6", "dopant": "Zr", "site": "ads0", "depth": 2.3147737969855537, "conv1": -0.366544, "conv2": 1.56075, "en1": -91.30421286, "en2": -89.55034381, "defecttype": "adsorbate", "extension_factor": 0.9702526303673136, "supercell": 221, "dopant_chemical_potential": -8.521698665, "eform": 2.3794875150000063, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: 57d96b58283b99119eccf949da52043a
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Tb_int1", "host": "Bi2I6", "dopant": "Tb", "site": "int1", "depth": 0.0026308279443444543, "conv1": -0.0188035999999999, "conv2": -0.5816359999999999, "en1": -64.45794000000001, "en2": -65.14771165, "defecttype": "interstitial", "extension_factor": 1.2425152879380394, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": true}


unique_id: ed3a65b3d01727aa0a97b87d0afbf77c
username: fafb
key_value_pairs:
  {"name": "As2_Sb_ads2", "host": "As2", "dopant": "Sb", "site": "ads2", "depth": 3.152626390749453, "conv1": -0.00496797, "conv2": -0.0149812, "en1": -82.66616071, "en2": -82.93859864, "defecttype": "adsorbate", "extension_factor": 1.1052901102708008, "supercell": 331, "dopant_chemical_potential": -4.14761935, "eform": 0.8308240900000081, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: a26d9124fe8f6294f58b73efdef98e2c
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Cu_int1", "host": "Ti2CO2", "dopant": "Cu", "site": "int1", "depth": 0.11792594393417725, "conv1": -0.0912705, "conv2": 0.291951, "en1": -718.69616796, "en2": -719.45054836, "defecttype": "interstitial", "extension_factor": 1.0779793741858987, "supercell": 441, "dopant_chemical_potential": -3.7298232125, "eform": -169.7754166174999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 279aee6596a44bbeb8182c09f6ed7e71
username: fafb
key_value_pairs:
  {"name": "C3Nb4_I_ads1", "host": "Nb4C3", "dopant": "I", "site": "ads1", "depth": 1.6390155964168134, "conv1": -0.00381218, "conv2": 0.000210393, "en1": -1129.12345051, "en2": -1129.12323487, "defecttype": "adsorbate", "extension_factor": 0.9869004634804658, "supercell": 441, "dopant_chemical_potential": -1.522929255, "eform": -2.402338235000124, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 50b98f1a4fc49d3c4c6a0ea69b1ce0ef
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Sb_ads1", "host": "Ti2CO2", "dopant": "Sb", "site": "ads1", "depth": 1.6301942901331965, "conv1": -0.00120483, "conv2": 0.000446802, "en1": -720.5923912999999, "en2": -720.6049558999999, "defecttype": "adsorbate", "extension_factor": 1.0704677892717611, "supercell": 441, "dopant_chemical_potential": -4.14761935, "eform": -170.51202802, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 1520a8c08914a27c56bc1f5ba970dfd5
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Zn_int2", "host": "Bi2I6", "dopant": "Zn", "site": "int2", "depth": -0.263944855088061, "conv1": -0.660333, "conv2": -0.11325, "en1": -88.23470918, "en2": -87.67430942, "defecttype": "interstitial", "extension_factor": 1.0277452255323003, "supercell": 221, "dopant_chemical_potential": -1.09682738, "eform": -3.1693493799999937, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 847c17857743a5bf10a98e802a52b066
username: fafb
key_value_pairs:
  {"name": "Bi2I6_I_int4", "host": "Bi2I6", "dopant": "I", "site": "int4", "depth": 0.9812928172628256, "conv1": -0.7962359999999999, "conv2": 0.404503, "en1": -85.48773566, "en2": -85.48239366, "defecttype": "interstitial", "extension_factor": 1.0597107060576665, "supercell": 221, "dopant_chemical_potential": -1.522929255, "eform": -0.5513317449999928, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 3, "converged": false}


unique_id: 813c677dc1f0b555e4caf2f6d6128971
username: fafb
key_value_pairs:
  {"name": "BiITe_Hg_ads0", "host": "BiITe", "dopant": "Hg", "site": "ads0", "depth": 2.4395006899055005, "conv1": 0.12362, "conv2": 1.52761, "en1": -87.65943751, "en2": -87.29832462, "defecttype": "adsorbate", "extension_factor": 1.0214606104990185, "supercell": 331, "dopant_chemical_potential": -0.183595435, "eform": 0.4509631749999974, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 5e65a28080028bfc3bfce5a1d248ce73
username: fafb
key_value_pairs:
  {"name": "CNb2O2_K_ads2", "host": "Nb2CO2", "dopant": "K", "site": "ads2", "depth": 1.8873201250256957, "conv1": -0.00466144, "conv2": -7.06052e-05, "en1": -770.95737448, "en2": -770.98596022, "defecttype": "adsorbate", "extension_factor": 0.997610104781544, "supercell": 441, "dopant_chemical_potential": -1.04398594, "eform": -2.2119736100000567, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: ab0fd35fb2733730d220806b461954a1
username: fafb
key_value_pairs:
  {"name": "As2_Sc_ads0", "host": "As2", "dopant": "Sc", "site": "ads0", "depth": 4.325310553456627, "conv1": 0.0024481, "conv2": -0.1202559999999999, "en1": -83.10998493, "en2": -83.19491621, "defecttype": "adsorbate", "extension_factor": 0.8845209462152934, "supercell": 331, "dopant_chemical_potential": -6.249091255, "eform": 2.6759784250000003, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 61bfb86d7ba5613520afd83be23938f5
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ca_ads1", "host": "Nb2CO2", "dopant": "Ca", "site": "ads1", "depth": 1.6456424718178622, "conv1": -0.0034516999999999, "conv2": -0.00387448, "en1": -771.65605297, "en2": -771.66292219, "defecttype": "adsorbate", "extension_factor": 0.9116739739080326, "supercell": 441, "dopant_chemical_potential": -1.9296010675, "eform": -2.003320452500036, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 989377527de4538ad3db0e73cc59a55c
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Tc_ads0", "host": "Mo2CO2", "dopant": "Tc", "site": "ads0", "depth": 1.8350010572823183, "conv1": 0.000225756, "conv2": -0.00631146, "en1": -734.63986368, "en2": -734.70566427, "defecttype": "adsorbate", "extension_factor": 1.0096064200451398, "supercell": 441, "dopant_chemical_potential": -10.341723195, "eform": 4.958489264999925, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 9, "converged": true}


unique_id: 7170bfa5b040eb42378606e78a4b353d
username: fafb
key_value_pairs:
  {"name": "As2_Au_ads1", "host": "As2", "dopant": "Au", "site": "ads1", "depth": 3.5175448842544053, "conv1": -0.00347906, "conv2": -0.00111638, "en1": -81.34454163, "en2": -81.46190627, "defecttype": "adsorbate", "extension_factor": 1.0027543697249388, "supercell": 331, "dopant_chemical_potential": -3.2074311425, "eform": 1.3673282525000028, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 180bd7044444f53ae65cdf4cf5654faf
username: fafb
key_value_pairs:
  {"name": "C2H2_Tc_ads0", "host": "C2H2", "dopant": "Tc", "site": "ads0", "depth": 2.60728805154107, "conv1": -0.00356328, "conv2": -0.00204145, "en1": -412.66639431, "en2": -412.66242501, "defecttype": "adsorbate", "extension_factor": 1.092363258235983, "supercell": 441, "dopant_chemical_potential": -10.341723195, "eform": 6.800481885000025, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 14d00e8b9787fdc07311fddd097bc174
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Tc_ads2", "host": "Ti2CO2", "dopant": "Tc", "site": "ads2", "depth": 1.4923815738083266, "conv1": -0.00906585, "conv2": -8.073399999999999e-05, "en1": -725.85461671, "en2": -726.43133589, "defecttype": "adsorbate", "extension_factor": 0.8996346257896063, "supercell": 441, "dopant_chemical_potential": -10.341723195, "eform": -170.144304165, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 30371f560f3d3da329387ad9295ee8db
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ga_int1", "host": "Bi2I6", "dopant": "Ga", "site": "int1", "depth": -0.029033572758819286, "conv1": 0.362494, "conv2": -0.3325329999999999, "en1": -87.92870478, "en2": -88.17491772, "defecttype": "interstitial", "extension_factor": 1.3155524099605995, "supercell": 221, "dopant_chemical_potential": -2.92144759375, "eform": -1.8453374662499893, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 7a4d2f747f4fd0fbb1fba83b8b6fdb5f
username: fafb
key_value_pairs:
  {"name": "CMo2O2_B_ads1", "host": "Mo2CO2", "dopant": "B", "site": "ads1", "depth": 1.5215633161636322, "conv1": 0.2133199999999999, "conv2": 1.55525, "en1": -731.78012626, "en2": -732.08334276, "defecttype": "adsorbate", "extension_factor": 1.040032496722215, "supercell": 441, "dopant_chemical_potential": -6.7059564875, "eform": 3.945044067499932, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: 7e484b7de1c54f50dc08bb3a2c843fde
username: fafb
key_value_pairs:
  {"name": "As2_Co_ads1", "host": "As2", "dopant": "Co", "site": "ads1", "depth": 2.901225762657839, "conv1": 0.0106149, "conv2": 0.00742313, "en1": -83.78060806, "en2": -83.80118699, "defecttype": "adsorbate", "extension_factor": 0.9914771776176848, "supercell": 331, "dopant_chemical_potential": -7.035318725, "eform": 2.8559351149999976, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 3bb29e526724a4f696bced278581988e
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Cs_int0", "host": "Ti2CO2", "dopant": "Cs", "site": "int0", "depth": 0.13157060756315886, "conv1": -0.010674, "conv2": 0.342169, "en1": -700.40005813, "en2": -702.09716223, "defecttype": "interstitial", "extension_factor": 2.2743521338051806, "supercell": 441, "dopant_chemical_potential": -0.847900625, "eform": -155.30395307499995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: e7968d077455ecc1de7aa6084d72a2b3
username: fafb
key_value_pairs:
  {"name": "C3Nb4_O_ads0", "host": "Nb4C3", "dopant": "O", "site": "ads0", "depth": 1.4580758631949104, "conv1": -0.00155074, "conv2": -1.5148e-05, "en1": -1133.30976518, "en2": -1133.3074624, "defecttype": "adsorbate", "extension_factor": 0.9699948875368496, "supercell": 441, "dopant_chemical_potential": -4.953416425, "eform": -3.156078595000168, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 1a401ee7d395aeec6e68c7cf82c9e82e
username: fafb
key_value_pairs:
  {"name": "C2H2_Cs_int2", "host": "C2H2", "dopant": "Cs", "site": "int2", "depth": 3.050758557470493, "conv1": -2.89774, "conv2": -0.352516, "en1": -383.73862428, "en2": -389.23207938, "defecttype": "adsorbate", "extension_factor": 4.024404354458779, "supercell": 441, "dopant_chemical_potential": -0.847900625, "eform": 20.737004945, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: aa6e29f1ae2f42031f6c0781caa2f222
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Cs_ads2", "host": "Nb4C3", "dopant": "Cs", "site": "ads2", "depth": 1.9696814054819627, "conv1": -0.00463696, "conv2": -8.56132e-05, "en1": -1127.22633833, "en2": -1127.22883255, "defecttype": "adsorbate", "extension_factor": 0.9990269685110046, "supercell": 441, "dopant_chemical_potential": -0.847900625, "eform": -1.1829645450001975, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 760141fcf50f207e37398595f7b323ab
username: fafb
key_value_pairs:
  {"name": "As2_C_int1", "host": "As2", "dopant": "C", "site": "int1", "depth": 0.0006693900744139281, "conv1": -0.00175127, "conv2": -7.65455e-05, "en1": -84.88779652, "en2": -84.88667293, "defecttype": "interstitial", "extension_factor": 1.0611770232514328, "supercell": 331, "dopant_chemical_potential": -9.2282470075, "eform": 3.9633774575, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: c368386707c8000381e925e075022c28
username: fafb
key_value_pairs:
  {"name": "CMo2O2_As_ads1", "host": "Mo2CO2", "dopant": "As", "site": "ads1", "depth": 1.518783476580333, "conv1": -0.063924, "conv2": -0.0641033, "en1": -733.12930994, "en2": -734.01192225, "defecttype": "adsorbate", "extension_factor": 1.0003558169530635, "supercell": 441, "dopant_chemical_potential": -4.681127165, "eform": -0.0083647450000148, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 46b11196b9cd200da04eca863e30bbb5
username: fafb
key_value_pairs:
  {"name": "C2H2_As_ads1", "host": "C2H2", "dopant": "As", "site": "ads1", "depth": 2.467889691792931, "conv1": -0.0215483, "conv2": -0.00300382, "en1": -410.67570244, "en2": -410.79075017, "defecttype": "adsorbate", "extension_factor": 1.5364053219204588, "supercell": 441, "dopant_chemical_potential": -4.681127165, "eform": 3.0115606949999933, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 775d2b82434418b152346481fcef55ef
username: fafb
key_value_pairs:
  {"name": "As2_Ba_int1", "host": "As2", "dopant": "Ba", "site": "int1", "depth": 0.013713665169192422, "conv1": -0.00764625, "conv2": -0.00302036, "en1": -81.58518198, "en2": -81.57369516, "defecttype": "interstitial", "extension_factor": 2.047575761456108, "supercell": 331, "dopant_chemical_potential": -1.90654936, "eform": -0.0453424199999967, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 252980d1fc29723c1edbbe0f27989f7f
username: fafb
key_value_pairs:
  {"name": "As2_Cr_int1", "host": "As2", "dopant": "Cr", "site": "int1", "depth": 0.0029491777690306754, "conv1": -0.00384138, "conv2": -0.000769225, "en1": -87.13235195, "en2": -87.19083816, "defecttype": "interstitial", "extension_factor": 1.0779226533613375, "supercell": 331, "dopant_chemical_potential": -9.512811205, "eform": 1.9437764250000047, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 65a8809e1870fe50d695d18adca9e197
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Se_int3", "host": "Bi2I6", "dopant": "Se", "site": "int3", "depth": 0.5689874532454524, "conv1": 0.720217, "conv2": 0.670952, "en1": -86.12134424, "en2": -87.14931707, "defecttype": "interstitial", "extension_factor": 1.0981801944246454, "supercell": 221, "dopant_chemical_potential": -3.5038482133333333, "eform": -0.2373361966666549, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: be8d95fdbbe8a54fa4f2bd4c2c54954e
username: fafb
key_value_pairs:
  {"name": "C2H2_Cr_int0", "host": "C2H2", "dopant": "Cr", "site": "int0", "depth": 0.7483888239592237, "conv1": -42.225, "conv2": -1.55029, "en1": -257.34457192, "en2": -339.03999818, "defecttype": "interstitial", "extension_factor": 3.1910909299166983, "supercell": 441, "dopant_chemical_potential": -9.512811205, "eform": 79.59399672500003, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 8, "converged": false}


unique_id: 16ce05a4b5b6307a1c2c1dbb9e693428
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Cr_ads0", "host": "Nb4C3", "dopant": "Cr", "site": "ads0", "depth": 1.6718658788279057, "conv1": 0.00319428, "conv2": 0.00280808, "en1": -1132.38604619, "en2": -1132.44878979, "defecttype": "adsorbate", "extension_factor": 0.9501479693596956, "supercell": 441, "dopant_chemical_potential": -9.512811205, "eform": 2.2619887949998176, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 8a79d5e837d4b411ea83437ff8cb18d3
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Cr_int0", "host": "Mo2CO2", "dopant": "Cr", "site": "int0", "depth": 0.011439948141728551, "conv1": -0.297906, "conv2": -0.0622809, "en1": -733.28025633, "en2": -734.88916416, "defecttype": "interstitial", "extension_factor": 1.1477646263495858, "supercell": 441, "dopant_chemical_potential": -9.512811205, "eform": 3.9460773850000326, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: e4e09e4a1a5ae8859858900109a322a4
username: fafb
key_value_pairs:
  {"name": "BiITe_P_ads1", "host": "BiITe", "dopant": "P", "site": "ads1", "depth": 1.581525263641069, "conv1": 0.706906, "conv2": -0.769602, "en1": -92.77935951, "en2": -94.2005637, "defecttype": "adsorbate", "extension_factor": 1.0425889413135727, "supercell": 331, "dopant_chemical_potential": -5.37555892, "eform": -1.259312420000004, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 2c3663063185826a2b0fe565482ee958
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ba_ads0", "host": "Nb4C3", "dopant": "Ba", "site": "ads0", "depth": 1.7745784287300488, "conv1": -0.00243514, "conv2": -0.000212721, "en1": -1128.09472144, "en2": -1128.09404442, "defecttype": "adsorbate", "extension_factor": 0.9276007779649484, "supercell": 441, "dopant_chemical_potential": -1.90654936, "eform": -0.9895276800001364, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 4150aa1eea1b79fc74cacceb848b11eb
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ba_int0", "host": "Mo2CO2", "dopant": "Ba", "site": "int0", "depth": -0.01930921376553653, "conv1": -0.54655, "conv2": -0.00417352, "en1": -708.09922322, "en2": -708.81939974, "defecttype": "interstitial", "extension_factor": 5.0500231620097695, "supercell": 441, "dopant_chemical_potential": -1.90654936, "eform": 22.40957995999999, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": -11, "converged": false}


unique_id: 5e8a5cffa03b5a69a104e05beeb6fb5f
username: fafb
key_value_pairs:
  {"name": "C2H2_Ba_int0", "host": "C2H2", "dopant": "Ba", "site": "int0", "depth": 0.00605789779196807, "conv1": 0.011956, "conv2": 0.684602, "en1": -350.90016389, "en2": -354.95574633, "defecttype": "interstitial", "extension_factor": 1.6374369828069046, "supercell": 441, "dopant_chemical_potential": -1.90654936, "eform": 56.071986730000006, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 143c2a23b8ecfe461c911ef3a2255a3a
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Te_int2", "host": "Bi2I6", "dopant": "Te", "site": "int2", "depth": -0.1633099459078471, "conv1": -0.89981, "conv2": -0.435076, "en1": -89.30810659, "en2": -87.97048532, "defecttype": "interstitial", "extension_factor": 1.0800433008840062, "supercell": 221, "dopant_chemical_potential": -3.14365439, "eform": -1.4186982699999875, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 2c5363aa15bc187b5fbc37fa3881e444
username: fafb
key_value_pairs:
  {"name": "As2_As_ads0", "host": "As2", "dopant": "As", "site": "ads0", "depth": -0.0138998544601916, "conv1": -0.0107756, "conv2": -0.000282159, "en1": -82.57955454, "en2": -82.62691323, "defecttype": "adsorbate", "extension_factor": 0.9087792438886791, "supercell": 331, "dopant_chemical_potential": -4.681127165, "eform": 1.6760173150000035, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: a80d8a66aaa0b2fd5f6d7c0dbbabd80a
username: fafb
key_value_pairs:
  {"name": "C2H2_S_int1", "host": "C2H2", "dopant": "S", "site": "int1", "depth": -1.9175565096333247, "conv1": -0.0191597999999999, "conv2": -0.0196636, "en1": -397.47887843, "en2": -398.31371659, "defecttype": "adsorbate", "extension_factor": 1.8714887837343976, "supercell": 441, "dopant_chemical_potential": -3.50545684, "eform": 14.312923950000004, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 20532bb5e605719ff8d601e00edbb6d9
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Pb_ads1", "host": "Nb2CO2", "dopant": "Pb", "site": "ads1", "depth": 1.749798111704819, "conv1": -2.05397, "conv2": -1.20056, "en1": -775.41676226, "en2": -774.39781008, "defecttype": "adsorbate", "extension_factor": 0.99953136910941, "supercell": 441, "dopant_chemical_potential": -3.554778985, "eform": -3.113030425000018, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: c50a17c417480b6cfac846ad5ad933bb
username: fafb
key_value_pairs:
  {"name": "BiITe_Ir_ads1", "host": "BiITe", "dopant": "Ir", "site": "ads1", "depth": 1.649868383406313, "conv1": 0.987865, "conv2": -0.692858, "en1": -93.32829703, "en2": -94.83098827, "defecttype": "adsorbate", "extension_factor": 0.9540807961284256, "supercell": 331, "dopant_chemical_potential": -8.8569808225, "eform": 1.5916849124999946, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 3, "converged": false}


unique_id: 4cd06d857b8aa02c9f1a6a63b62af9e5
username: fafb
key_value_pairs:
  {"name": "C2H2_N_ads1", "host": "C2H2", "dopant": "N", "site": "ads1", "depth": 2.0467307314425605, "conv1": -0.0164014, "conv2": -0.00161141, "en1": -412.10339548, "en2": -412.20852643, "defecttype": "adsorbate", "extension_factor": 1.5560086886671116, "supercell": 441, "dopant_chemical_potential": -8.34141351, "eform": 5.254070780000012, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 66c8dc8497a310e289bf023fdc75fcde
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Co_ads2", "host": "Ti2CO2", "dopant": "Co", "site": "ads2", "depth": 1.334275319157012, "conv1": -0.0040894, "conv2": -7.030199999999999e-05, "en1": -724.29798564, "en2": -724.34820844, "defecttype": "adsorbate", "extension_factor": 0.917000710901167, "supercell": 441, "dopant_chemical_potential": -7.035318725, "eform": -171.36758118499995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 28be1871f1de2f6f23fbe14df9eb961e
username: fafb
key_value_pairs:
  {"name": "C2H2_Co_ads0", "host": "C2H2", "dopant": "Co", "site": "ads0", "depth": 2.3504878142915655, "conv1": -0.00394949, "conv2": -0.0008814119999999, "en1": -411.30317234, "en2": -411.32741059, "defecttype": "adsorbate", "extension_factor": 1.0557950057005896, "supercell": 441, "dopant_chemical_potential": -7.035318725, "eform": 4.8290918350000185, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 42662d433ffcdfd2f49e236f8751473b
username: fafb
key_value_pairs:
  {"name": "BiITe_Ho_ads4", "host": "BiITe", "dopant": "Ho", "site": "ads4", "depth": -1.8891492530537304, "conv1": -0.493355, "conv2": -0.0964181, "en1": -93.08475165, "en2": -94.6623207, "defecttype": "adsorbate", "extension_factor": 0.951362927963318, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 29a9dd1f59ee485f8bd084e0868aae57
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Co_ads0", "host": "Mo2CO2", "dopant": "Co", "site": "ads0", "depth": 1.7882337357463487, "conv1": -0.00193817, "conv2": 0.0096002999999999, "en1": -733.05659012, "en2": -733.1181425999999, "defecttype": "adsorbate", "extension_factor": 1.0041547176711303, "supercell": 441, "dopant_chemical_potential": -7.035318725, "eform": 3.2396064649999268, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 887fd5667884b61c980cb7a1bcf8d451
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Co_int0", "host": "Nb4C3", "dopant": "Co", "site": "int0", "depth": -0.009292284503890821, "conv1": 0.0004069619999999, "conv2": -0.00132734, "en1": -1125.78858979, "en2": -1125.94367016, "defecttype": "interstitial", "extension_factor": 1.0444397199768638, "supercell": 441, "dopant_chemical_potential": -7.035318725, "eform": 6.289615944999897, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 5796bfc885d312e2c425a178f1b99d92
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Nd_ads2", "host": "Nb2CO2", "dopant": "Nd", "site": "ads2", "depth": 2.874510036483381, "conv1": -0.00480923, "conv2": -0.00688084, "en1": -768.82794043, "en2": -769.0869612, "defecttype": "adsorbate", "extension_factor": 1.4464760998117334, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": -2, "converged": true}


unique_id: 64673cc5e089df7946d3c080206bae05
username: fafb
key_value_pairs:
  {"name": "As2_Ni_ads2", "host": "As2", "dopant": "Ni", "site": "ads2", "depth": 2.7227774646631824, "conv1": -0.0133399, "conv2": -0.239648, "en1": -82.88385717, "en2": -82.90966216, "defecttype": "adsorbate", "extension_factor": 1.0323897469248438, "supercell": 331, "dopant_chemical_potential": -5.469610195, "eform": 2.181751415000006, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": -2, "converged": true}


unique_id: 7180d677dc5015039c2f05308013abbe
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ti_ads2", "host": "Nb2CO2", "dopant": "Ti", "site": "ads2", "depth": 1.4426333697825735, "conv1": 1.82638, "conv2": -4.24029, "en1": -777.15723461, "en2": -779.70213771, "defecttype": "adsorbate", "extension_factor": 0.9545345286415357, "supercell": 441, "dopant_chemical_potential": -7.834724325, "eform": -4.137412715000006, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 89fb02f1acf02ce36a0e48c6a3065db5
username: fafb
key_value_pairs:
  {"name": "As2_Ge_ads0", "host": "As2", "dopant": "Ge", "site": "ads0", "depth": 4.293881303142775, "conv1": -0.00311918, "conv2": 0.000174896, "en1": -82.02105356, "en2": -82.15804935, "defecttype": "adsorbate", "extension_factor": 0.9813806416440192, "supercell": 331, "dopant_chemical_potential": -4.507869405, "eform": 1.971623435000004, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: ae3fb08732b612b15a708ec022d5a887
username: fafb
key_value_pairs:
  {"name": "As2_Mg_ads1", "host": "As2", "dopant": "Mg", "site": "ads1", "depth": 4.030961566944562, "conv1": 0.03302, "conv2": -0.0103245, "en1": -80.28093739, "en2": -80.32067977, "defecttype": "adsorbate", "extension_factor": 1.0982386926013077, "supercell": 331, "dopant_chemical_potential": -1.502700195, "eform": 0.8038238050000048, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 267f8cebf83cfb645c1a753d1eb8a2b3
username: fafb
key_value_pairs:
  {"name": "As2_Hf_int1", "host": "As2", "dopant": "Hf", "site": "int1", "depth": -0.005519178706578557, "conv1": -0.00284664, "conv2": -0.0004726319999999, "en1": -86.55635546, "en2": -86.55965357, "defecttype": "interstitial", "extension_factor": 1.1224618358330851, "supercell": 331, "dopant_chemical_potential": -9.92359994, "eform": 2.985749750000009, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 1efc40e8f5ac3152c29e5d4afb90f5e4
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Mn_ads2", "host": "Nb2CO2", "dopant": "Mn", "site": "ads2", "depth": 1.4434409565502446, "conv1": -0.00478948, "conv2": -5.62467e-05, "en1": -775.2173541, "en2": -775.22342765, "defecttype": "adsorbate", "extension_factor": 0.9611818699987014, "supercell": 441, "dopant_chemical_potential": -8.9133661725, "eform": 1.4199391925000189, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": -5, "converged": true}


unique_id: 21a37ebc6c32fd06aca095a16b48c328
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Os_ads1", "host": "Nb2CO2", "dopant": "Os", "site": "ads1", "depth": 1.5812912995019934, "conv1": -0.0371835, "conv2": 0.179707, "en1": -771.69114257, "en2": -771.81999956, "defecttype": "adsorbate", "extension_factor": 0.9616077042388184, "supercell": 441, "dopant_chemical_potential": -11.25578988, "eform": 7.165790989999938, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 447c3d724167539d0edc748b27aa4756
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ta_ads2", "host": "Mo2CO2", "dopant": "Ta", "site": "ads2", "depth": 1.927532286104842, "conv1": -0.2282429999999999, "conv2": 0.0675197, "en1": -736.92299011, "en2": -738.25223291, "defecttype": "adsorbate", "extension_factor": 1.036011485854222, "supercell": 441, "dopant_chemical_potential": -11.81970551, "eform": 2.889902940000008, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: f14d3c2fc227dfd32cdf19257dcd1ccf
username: fafb
key_value_pairs:
  {"name": "C2H2_W_int2", "host": "C2H2", "dopant": "W", "site": "int2", "depth": 2.3476084898395024, "conv1": -0.296083, "conv2": 0.251915, "en1": -393.06349406, "en2": -394.90106357, "defecttype": "adsorbate", "extension_factor": 3.1967861070744106, "supercell": 441, "dopant_chemical_potential": -12.932701305, "eform": 27.152821435, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 8, "converged": false}


unique_id: 1ff02ae3973898a49b4893e98c8c775f
username: fafb
key_value_pairs:
  {"name": "C2H2_Ta_ads2", "host": "C2H2", "dopant": "Ta", "site": "ads2", "depth": 2.667084664639365, "conv1": -0.00418435, "conv2": -0.00199412, "en1": -412.85832621, "en2": -412.88251434, "defecttype": "adsorbate", "extension_factor": 1.2167468429903427, "supercell": 441, "dopant_chemical_potential": -11.81970551, "eform": 8.058374870000018, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 3a5d19e36e7339653baf62e71b2d654f
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ta_ads0", "host": "Ti2CO2", "dopant": "Ta", "site": "ads0", "depth": 1.7505187281280101, "conv1": -0.00138773, "conv2": -0.0004028569999999, "en1": -725.91152657, "en2": -725.92815794, "defecttype": "adsorbate", "extension_factor": 0.9664268347475214, "supercell": 441, "dopant_chemical_potential": -11.81970551, "eform": -168.16314389999997, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 228bf8dc91137c433e6e234179360204
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Lu_int1", "host": "Bi2I6", "dopant": "Lu", "site": "int1", "depth": 0.0020110026284701488, "conv1": -0.0132125, "conv2": -0.00349592, "en1": -87.42466086, "en2": -87.46714308, "defecttype": "interstitial", "extension_factor": 1.2514483908449496, "supercell": 221, "dopant_chemical_potential": -4.452474715, "eform": 0.3934642950000073, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": true}


unique_id: bc119fa4ca7efa663418ff9444bb5a76
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Gd_ads1", "host": "Ti2CO2", "dopant": "Gd", "site": "ads1", "depth": 3.1521732059156027, "conv1": 0.123746, "conv2": -0.0175923, "en1": -720.31445508, "en2": -720.13052267, "defecttype": "adsorbate", "extension_factor": 1.1169352914581128, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": -3, "converged": false}


unique_id: 77a2719ed2f27692fc502ae18aa3f026
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Be_int1", "host": "Ti2CO2", "dopant": "Be", "site": "int1", "depth": 0.2154309024419267, "conv1": -0.00436821, "conv2": -0.00468914, "en1": -721.90554943, "en2": -721.93455496, "defecttype": "interstitial", "extension_factor": 1.0390057888630315, "supercell": 441, "dopant_chemical_potential": -3.758531975, "eform": -172.23071445499997, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: b821cbe5fb34f9904c22c07379536bc3
username: fafb
key_value_pairs:
  {"name": "BiITe_Zn_int3", "host": "BiITe", "dopant": "Zn", "site": "int3", "depth": 0.537862462773007, "conv1": -0.0122166, "conv2": -0.285037, "en1": -90.31817803, "en2": -90.09061172, "defecttype": "interstitial", "extension_factor": 1.0454559598277309, "supercell": 331, "dopant_chemical_potential": -1.09682738, "eform": -1.4280919799999985, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": true}


unique_id: 447b4957188b9aaaef5893314910506c
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Hg_ads1", "host": "Bi2I6", "dopant": "Hg", "site": "ads1", "depth": 0.8895728364957611, "conv1": -0.0839687, "conv2": 0.2777239999999999, "en1": -86.63419579, "en2": -85.57658553, "defecttype": "interstitial", "extension_factor": 1.0599036763305572, "supercell": 221, "dopant_chemical_potential": -0.183595435, "eform": -1.984857434999996, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: dba3c3a550f680715cf24556720d4da8
username: fafb
key_value_pairs:
  {"name": "As2_F_int0", "host": "As2", "dopant": "F", "site": "int0", "depth": 0.012036151199138053, "conv1": -0.0263948, "conv2": -0.00468802, "en1": -80.25796938, "en2": -80.3550868, "defecttype": "interstitial", "extension_factor": 3.601729838956093, "supercell": 331, "dopant_chemical_potential": -1.8299670325, "eform": 1.0966836125000077, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: a1332be7aa792e44d035e71773abaa28
username: fafb
key_value_pairs:
  {"name": "C2H2_K_ads0", "host": "C2H2", "dopant": "K", "site": "ads0", "depth": 2.834497715281458, "conv1": -0.00218803, "conv2": 0.000528624, "en1": -409.34547458, "en2": -409.38402917, "defecttype": "adsorbate", "extension_factor": 1.0136369113119137, "supercell": 441, "dopant_chemical_potential": -1.04398594, "eform": 0.7811404699999979, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: e010b8c1e91c80d853a81855d8ddab70
username: fafb
key_value_pairs:
  {"name": "BiITe_H_int0", "host": "BiITe", "dopant": "H", "site": "int0", "depth": -0.5246015814129056, "conv1": 0.405291, "conv2": -1.08062, "en1": -90.46417429, "en2": -90.49832401, "defecttype": "interstitial", "extension_factor": 1.2412464330966506, "supercell": 331, "dopant_chemical_potential": -3.3953663975, "eform": 0.4627347474999954, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 786153bede8504922d66b40da16d8be4
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Mo_ads0", "host": "Nb2CO2", "dopant": "Mo", "site": "ads0", "depth": 1.8349373940004905, "conv1": -0.00291891, "conv2": -4.1564700000000005e-05, "en1": -773.73588003, "en2": -773.73400389, "defecttype": "adsorbate", "extension_factor": 0.9814595622480852, "supercell": 441, "dopant_chemical_potential": -10.90733766, "eform": 4.903334439999926, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: b24602ccdb8b3bdde94978d27c4ca109
username: fafb
key_value_pairs:
  {"name": "BiITe_Zr_ads1", "host": "BiITe", "dopant": "Zr", "site": "ads1", "depth": 1.83938844539753, "conv1": 0.450101, "conv2": -0.6834100000000001, "en1": -97.79113432, "en2": -98.75846263, "defecttype": "adsorbate", "extension_factor": 0.9474332507777078, "supercell": 331, "dopant_chemical_potential": -8.521698665, "eform": -2.6710716049999963, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 8abcbb3e5c5f50c81d56f5757ce8787c
username: fafb
key_value_pairs:
  {"name": "As2_Gd_ads2", "host": "As2", "dopant": "Gd", "site": "ads2", "depth": 2.8288390137173636, "conv1": -0.0315368, "conv2": 0.0126073, "en1": -83.97154466, "en2": -83.76965868, "defecttype": "adsorbate", "extension_factor": 0.8248882982700978, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: e4f6abc089d333f08771672d6ca6cfb4
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Mg_int0", "host": "Nb4C3", "dopant": "Mg", "site": "int0", "depth": 0.12341791236917482, "conv1": -0.00277833, "conv2": -0.0003951819999999, "en1": -1116.1954593, "en2": -1116.19816244, "defecttype": "interstitial", "extension_factor": 1.045943904314467, "supercell": 441, "dopant_chemical_potential": -1.502700195, "eform": 10.502505134999875, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 856f9459a8db41814c8d8c8fe24b0244
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Hf_int0", "host": "Mo2CO2", "dopant": "Hf", "site": "int0", "depth": -0.214208308478787, "conv1": -0.0195787, "conv2": -0.00140663, "en1": -728.31427769, "en2": -728.37483493, "defecttype": "interstitial", "extension_factor": 3.2775781203272434, "supercell": 441, "dopant_chemical_potential": -9.92359994, "eform": 10.871195349999962, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 12, "converged": true}


unique_id: c9057937ea95315da4665332958735e7
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Hf_ads0", "host": "Nb4C3", "dopant": "Hf", "site": "ads0", "depth": 1.6148396611390268, "conv1": -0.00357561, "conv2": -4.37608e-05, "en1": -1132.70294965, "en2": -1132.70063625, "defecttype": "adsorbate", "extension_factor": 0.906121946916019, "supercell": 441, "dopant_chemical_potential": -9.92359994, "eform": 2.4209310700000213, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: dca805eaa650169dde5acfbac74612bf
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Mg_ads0", "host": "Mo2CO2", "dopant": "Mg", "site": "ads0", "depth": 1.834961973457646, "conv1": -0.00225751, "conv2": -0.000121527, "en1": -730.88207289, "en2": -730.88026829, "defecttype": "adsorbate", "extension_factor": 0.9915548571954284, "supercell": 441, "dopant_chemical_potential": -1.502700195, "eform": -0.0551377550000209, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 96347d616496d8c031910c3274f71f62
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Mg_ads2", "host": "Ti2CO2", "dopant": "Mg", "site": "ads2", "depth": 1.4225922249047347, "conv1": -0.00137859, "conv2": -0.00178414, "en1": -721.82098377, "en2": -721.84959433, "defecttype": "adsorbate", "extension_factor": 0.9385454257859184, "supercell": 441, "dopant_chemical_potential": -1.502700195, "eform": -174.40158560499992, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 898caeafa4a8656cd02e93edf5e0ce96
username: fafb
key_value_pairs:
  {"name": "C2H2_Mg_ads0", "host": "C2H2", "dopant": "Mg", "site": "ads0", "depth": 2.655645544501948, "conv1": -0.00706925, "conv2": -0.00381801, "en1": -409.05457791, "en2": -409.10764216, "defecttype": "adsorbate", "extension_factor": 1.108180439651767, "supercell": 441, "dopant_chemical_potential": -1.502700195, "eform": 1.5162417350000057, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 9387d788a2e53acdb932d250e2d258d2
username: fafb
key_value_pairs:
  {"name": "C2H2_Hf_int0", "host": "C2H2", "dopant": "Hf", "site": "int0", "depth": -0.00101984554798613, "conv1": -0.225686, "conv2": 0.729927, "en1": -388.51504792, "en2": -390.20356317, "defecttype": "interstitial", "extension_factor": 1.304097050706008, "supercell": 441, "dopant_chemical_potential": -9.92359994, "eform": 28.841220470000025, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 8, "converged": false}


unique_id: d502d4669722e7b5244ed0aa2252c5b2
username: fafb
key_value_pairs:
  {"name": "C2H2_Ge_ads1", "host": "C2H2", "dopant": "Ge", "site": "ads1", "depth": 2.4614237437203457, "conv1": -0.0130829, "conv2": -8.8735e-05, "en1": -410.04509943, "en2": -410.09839345, "defecttype": "adsorbate", "extension_factor": 1.4794935209651237, "supercell": 441, "dopant_chemical_potential": -4.507869405, "eform": 3.5306596550000138, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 1b1071b88792d802c373d8a7bf38344e
username: fafb
key_value_pairs:
  {"name": "As2_Yb_ads1", "host": "As2", "dopant": "Yb", "site": "ads1", "depth": 2.9305484120555882, "conv1": -0.00151289, "conv2": -0.00528955, "en1": -81.79978567, "en2": -81.80546905, "defecttype": "adsorbate", "extension_factor": 0.8538040630049035, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: fe335e9f54f1f6f28435361e019f1ac2
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ge_ads1", "host": "Mo2CO2", "dopant": "Ge", "site": "ads1", "depth": 1.5775485907452904, "conv1": -0.121664, "conv2": -0.026947, "en1": -734.0281633999999, "en2": -734.52106736, "defecttype": "adsorbate", "extension_factor": 1.0145534325990195, "supercell": 441, "dopant_chemical_potential": -4.507869405, "eform": -0.6907676149999782, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: 613a21d8788e39ae14639a28da2898af
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Y_ads1", "host": "Bi2I6", "dopant": "Y", "site": "ads1", "depth": 1.6333628865051366, "conv1": 0.115728, "conv2": 0.140005, "en1": -95.70817014, "en2": -95.71970714, "defecttype": "adsorbate", "extension_factor": 0.9594112388552584, "supercell": 221, "dopant_chemical_potential": -6.42870606, "eform": -5.882868419999991, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 296ab695f8732bcd824202c5689d932e
username: fafb
key_value_pairs:
  {"name": "C2H2_V_int0", "host": "C2H2", "dopant": "V", "site": "int0", "depth": -0.026722979140611, "conv1": -3.14087, "conv2": -0.346332, "en1": -337.10902450000003, "en2": -348.87069593, "defecttype": "interstitial", "extension_factor": 5.763609048760098, "supercell": 441, "dopant_chemical_potential": -8.99443121, "eform": 69.24491898000001, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 7, "converged": false}


unique_id: cf68ed0a420d5d62660bba62fd0f5956
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ni_ads1", "host": "Ti2CO2", "dopant": "Ni", "site": "ads1", "depth": 1.4802874562184165, "conv1": -0.00218192, "conv2": -0.00125505, "en1": -722.30703062, "en2": -722.32781787, "defecttype": "adsorbate", "extension_factor": 0.9041723279629, "supercell": 441, "dopant_chemical_potential": -5.469610195, "eform": -170.91289914499995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: e67855af0752d763c125164bbf742e35
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ir_ads0", "host": "Bi2I6", "dopant": "Ir", "site": "ads0", "depth": 2.216006036113476, "conv1": -0.232344, "conv2": 0.323507, "en1": -87.68785890000001, "en2": -87.28222246, "defecttype": "adsorbate", "extension_factor": 0.9766121141634272, "supercell": 221, "dopant_chemical_potential": -8.8569808225, "eform": 4.982891022500008, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: bc8c6efa91a59823f8bd0e59c2ed02e9
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Dy_int1", "host": "Nb2CO2", "dopant": "Dy", "site": "int1", "depth": 0.13153997653032842, "conv1": -0.00359651, "conv2": 0.0170469, "en1": -751.90008886, "en2": -753.33673014, "defecttype": "interstitial", "extension_factor": 1.3645463476099038, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 97cc56e702cff2a9d3c586c52b88d66e
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ce_ads2", "host": "Nb2CO2", "dopant": "Ce", "site": "ads2", "depth": 2.1762492723081084, "conv1": -1.01252, "conv2": -0.826751, "en1": -771.34589132, "en2": -776.03426407, "defecttype": "adsorbate", "extension_factor": 1.1088000168875976, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 33ee92f8d5f4072df3a95f2a7010ac09
username: fafb
key_value_pairs:
  {"name": "As2_In_ads0", "host": "As2", "dopant": "In", "site": "ads0", "depth": 4.890120546765451, "conv1": -0.796888, "conv2": -0.4113479999999999, "en1": -83.41514021, "en2": -84.27672639, "defecttype": "adsorbate", "extension_factor": 1.0482533608594982, "supercell": 331, "dopant_chemical_potential": -2.5362335, "eform": -2.1186895099999905, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 4f6459d38deaa22b547cf25adeb25b68
username: fafb
key_value_pairs:
  {"name": "C2H2_Rh_int0", "host": "C2H2", "dopant": "Rh", "site": "int0", "depth": 0.1335280374428478, "conv1": -6.40669, "conv2": -190.707, "en1": -293.95302142, "en2": -201.71264807, "defecttype": "interstitial", "extension_factor": 11.591292336349271, "supercell": 441, "dopant_chemical_potential": -7.24930329, "eform": 214.65783892, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": -5, "converged": false}


unique_id: b9c4cc62b0e0cdb624b412020a480261
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Rh_ads0", "host": "Nb4C3", "dopant": "Rh", "site": "ads0", "depth": 1.9556751767443104, "conv1": 0.00252839, "conv2": 0.000365345, "en1": -1126.73008989, "en2": -1126.65777684, "defecttype": "adsorbate", "extension_factor": 1.2029906427174717, "supercell": 441, "dopant_chemical_potential": -7.24930329, "eform": 5.789493829999912, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: c9da822906f74cb87afac930e85f8c18
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Sn_ads0", "host": "Nb2CO2", "dopant": "Sn", "site": "ads0", "depth": 1.84934753077232, "conv1": -2.0525900000000004, "conv2": -3.91238, "en1": -774.05639015, "en2": -774.16428125, "defecttype": "adsorbate", "extension_factor": 1.0225224816963083, "supercell": 441, "dopant_chemical_potential": -3.846099155, "eform": -2.5881814250000628, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 2dd9689eae8c56493ce3971235acf9fc
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Rh_int0", "host": "Mo2CO2", "dopant": "Rh", "site": "int0", "depth": 0.34100024892082975, "conv1": 0.141045, "conv2": 0.00399208, "en1": -721.07489661, "en2": -721.44266009, "defecttype": "interstitial", "extension_factor": 2.2988228235253683, "supercell": 441, "dopant_chemical_potential": -7.24930329, "eform": 15.12907353999998, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 9, "converged": false}


unique_id: 4251cf5b1a2faf6df3edff864d52a245
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ru_ads2", "host": "Ti2CO2", "dopant": "Ru", "site": "ads2", "depth": 1.3278855213291327, "conv1": -0.00267991, "conv2": -7.12992e-05, "en1": -724.93312887, "en2": -724.93863885, "defecttype": "adsorbate", "extension_factor": 0.9019213239727883, "supercell": 441, "dopant_chemical_potential": -9.241992205, "eform": -169.7513381149999, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 4b8b30189f2a6aa501631b8b7c0ae3da
username: fafb
key_value_pairs:
  {"name": "C2H2_Ru_ads0", "host": "C2H2", "dopant": "Ru", "site": "ads0", "depth": 2.467391948150169, "conv1": -0.00369732, "conv2": -0.000633278, "en1": -411.57885755, "en2": -411.5963847, "defecttype": "adsorbate", "extension_factor": 1.042253904427919, "supercell": 441, "dopant_chemical_potential": -9.241992205, "eform": 6.766791205000031, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 7a6017d51ec3a96bb0253871e30d681d
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ru_ads0", "host": "Mo2CO2", "dopant": "Ru", "site": "ads0", "depth": 1.8606322939631392, "conv1": 0.00535965, "conv2": 0.0007833289999999, "en1": -733.42675014, "en2": -733.40928003, "defecttype": "adsorbate", "extension_factor": 0.9961420367831328, "supercell": 441, "dopant_chemical_potential": -9.241992205, "eform": 5.1551425149999925, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 8, "converged": true}


unique_id: 2fc818b4830bd7f5fbce320acd9da9f8
username: fafb
key_value_pairs:
  {"name": "BiITe_O_int3", "host": "BiITe", "dopant": "O", "site": "int3", "depth": 0.6664012520670891, "conv1": -0.385834, "conv2": -0.202654, "en1": -92.61851964, "en2": -93.76582059999998, "defecttype": "interstitial", "extension_factor": 1.0532217501874273, "supercell": 331, "dopant_chemical_potential": -4.953416425, "eform": -1.2467118149999976, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: eae5f6aa928acf18ebdf25f31e32d84e
username: fafb
key_value_pairs:
  {"name": "BiITe_Te_int3", "host": "BiITe", "dopant": "Te", "site": "int3", "depth": 0.029892612049998, "conv1": 0.574906, "conv2": 1.04623, "en1": -90.68515891, "en2": -89.41672272, "defecttype": "interstitial", "extension_factor": 1.220588236823145, "supercell": 331, "dopant_chemical_potential": -3.14365439, "eform": 1.2926240300000045, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": false}


unique_id: fbd45521be54c3741ddee9988fc89842
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Pt_int1", "host": "Mo2CO2", "dopant": "Pt", "site": "int1", "depth": -0.024513405753164966, "conv1": -205.784, "conv2": -3.47712, "en1": -509.21332012, "en2": -577.41367316, "defecttype": "interstitial", "extension_factor": 82.11579522864221, "supercell": 441, "dopant_chemical_potential": -6.1156370275, "eform": 158.02439420749994, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: c47e012c37cb154f06f8f75822f5579b
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Pt_ads1", "host": "Nb4C3", "dopant": "Pt", "site": "ads1", "depth": 1.5336106389522266, "conv1": -0.00310829, "conv2": -8.80916e-05, "en1": -1131.69957657, "en2": -1131.69241027, "defecttype": "adsorbate", "extension_factor": 0.9497996519623564, "supercell": 441, "dopant_chemical_potential": -6.1156370275, "eform": -0.378805862500073, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: aac07207a9b14e0edfde106375cba0e0
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Al_int1", "host": "Ti2CO2", "dopant": "Al", "site": "int1", "depth": 0.28347764428866556, "conv1": -0.0859505, "conv2": -0.1990829999999999, "en1": -719.35596855, "en2": -719.77040134, "defecttype": "interstitial", "extension_factor": 1.0736637227466197, "supercell": 441, "dopant_chemical_potential": -3.7374191225, "eform": -170.0876736875, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 38cf8f716147e42d810e03e72ccf405d
username: fafb
key_value_pairs:
  {"name": "C2H2_Pt_int1", "host": "C2H2", "dopant": "Pt", "site": "int1", "depth": -2.6886161989609385, "conv1": 1.489, "conv2": 0.0488573, "en1": -395.42927725, "en2": -397.56798771, "defecttype": "adsorbate", "extension_factor": 3.2346683542877117, "supercell": 441, "dopant_chemical_potential": -6.1156370275, "eform": 17.668833017500006, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: b5b04668bf343456fc8a7076ca2d5d7d
username: fafb
key_value_pairs:
  {"name": "As2_Ru_ads1", "host": "As2", "dopant": "Ru", "site": "ads1", "depth": 2.95339364270593, "conv1": 0.0168012, "conv2": 0.0137222999999999, "en1": -84.73422436, "en2": -84.71182889, "defecttype": "adsorbate", "extension_factor": 0.8673233547237745, "supercell": 331, "dopant_chemical_potential": -9.241992205, "eform": 4.151966694999997, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 85bec05d216daaa2fa5aced7edf73379
username: fafb
key_value_pairs:
  {"name": "Bi2I6_B_int0", "host": "Bi2I6", "dopant": "B", "site": "int0", "depth": 0.004238908563461591, "conv1": 0.332042, "conv2": 1.93942, "en1": -88.55504471, "en2": -88.43449654, "defecttype": "interstitial", "extension_factor": 1.0547288179594652, "supercell": 221, "dopant_chemical_potential": -6.7059564875, "eform": 1.679592607500009, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: baafbef7131440baa8dec5cf78796425
username: fafb
key_value_pairs:
  {"name": "CMo2O2_In_ads1", "host": "Mo2CO2", "dopant": "In", "site": "ads1", "depth": 1.9007919280094288, "conv1": -1.6420099999999995, "conv2": -3.97704, "en1": -742.31607599, "en2": -741.01136166, "defecttype": "adsorbate", "extension_factor": 1.057972686252256, "supercell": 441, "dopant_chemical_potential": -2.5362335, "eform": -9.152697820000052, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 437d53df526e656b56b808c9c22a9b5a
username: fafb
key_value_pairs:
  {"name": "C2H2_In_ads1", "host": "C2H2", "dopant": "In", "site": "ads1", "depth": 2.977320172249522, "conv1": -0.0680061, "conv2": 1.70861, "en1": -254.79109996, "en2": -313.33539801, "defecttype": "adsorbate", "extension_factor": 1.4983200673274073, "supercell": 441, "dopant_chemical_potential": -2.5362335, "eform": 98.32201919, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: ae6f8275e5ce028649187ad4dcc1375c
username: fafb
key_value_pairs:
  {"name": "As2_Rh_int1", "host": "As2", "dopant": "Rh", "site": "int1", "depth": -0.0015436879755565303, "conv1": -0.00312155, "conv2": -0.0006824089999999, "en1": -85.82749709999999, "en2": -85.87916345, "defecttype": "interstitial", "extension_factor": 1.187170320345926, "supercell": 331, "dopant_chemical_potential": -7.24930329, "eform": 0.9919432200000102, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: a9f66386331fe2243db2f189a637aa36
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Cl_int3", "host": "Bi2I6", "dopant": "Cl", "site": "int3", "depth": 0.5380127389188982, "conv1": -0.213357, "conv2": 0.161865, "en1": -84.52905485, "en2": -84.62108522, "defecttype": "interstitial", "extension_factor": 1.1038645796566493, "supercell": 221, "dopant_chemical_potential": -1.84984151, "eform": 0.6368889500000092, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 4514e02f9f280e73c4333552ce735cd9
username: fafb
key_value_pairs:
  {"name": "BiITe_Re_ads4", "host": "BiITe", "dopant": "Re", "site": "ads4", "depth": -1.8651881596726954, "conv1": -0.00400946, "conv2": -0.00825208, "en1": -92.28141092, "en2": -92.32851569, "defecttype": "adsorbate", "extension_factor": 0.9878697360719072, "supercell": 331, "dopant_chemical_potential": -12.42760037, "eform": 7.664777039999998, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 5, "converged": true}


unique_id: 358ff4ea1f301bfda2da2a1fd363a105
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Cl_ads1", "host": "Ti2CO2", "dopant": "Cl", "site": "ads1", "depth": 1.8389636307385846, "conv1": -0.00336487, "conv2": -3.87958e-05, "en1": -720.68765488, "en2": -720.70493556, "defecttype": "adsorbate", "extension_factor": 1.085838879581061, "supercell": 441, "dopant_chemical_potential": -1.84984151, "eform": -172.90978551999993, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 221918e0495e629761d91e7e832544b2
username: fafb
key_value_pairs:
  {"name": "As2_Ir_int1", "host": "As2", "dopant": "Ir", "site": "int1", "depth": 0.003167342492971503, "conv1": -0.00869863, "conv2": -0.00437223, "en1": -87.33740411, "en2": -87.40126498, "defecttype": "interstitial", "extension_factor": 1.2849349266253187, "supercell": 331, "dopant_chemical_potential": -8.8569808225, "eform": 1.07751922250001, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: b0b34a1caaac1ef3d64d8298d2d17bfd
username: fafb
key_value_pairs:
  {"name": "BiITe_Cs_ads3", "host": "BiITe", "dopant": "Cs", "site": "ads3", "depth": -2.915338507794057, "conv1": -0.016381, "conv2": 0.996339, "en1": -91.35179252, "en2": -90.47350895, "defecttype": "adsorbate", "extension_factor": 0.991190852128499, "supercell": 331, "dopant_chemical_potential": -0.847900625, "eform": -2.059915964999996, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": true}


unique_id: ee1aec62670ea1343fb73f0c45928b70
username: fafb
key_value_pairs:
  {"name": "Bi2I6_In_int1", "host": "Bi2I6", "dopant": "In", "site": "int1", "depth": -0.02041145572496962, "conv1": 0.380613, "conv2": -0.0560529, "en1": -88.2457046, "en2": -88.94022624, "defecttype": "interstitial", "extension_factor": 1.2814434257103382, "supercell": 221, "dopant_chemical_potential": -2.5362335, "eform": -2.9958600799999946, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: c4197f151088700a6631d9da6fa15979
username: fafb
key_value_pairs:
  {"name": "BiITe_S_ads2", "host": "BiITe", "dopant": "S", "site": "ads2", "depth": 1.025600406599086, "conv1": 0.917102, "conv2": 1.03056, "en1": -91.44683232, "en2": -91.4991098, "defecttype": "adsorbate", "extension_factor": 1.0680329617437878, "supercell": 331, "dopant_chemical_potential": -3.50545684, "eform": -0.4279605999999996, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 8c382dcd1a45d764af2af54c1437627b
username: fafb
key_value_pairs:
  {"name": "C2H2_P_int2", "host": "C2H2", "dopant": "P", "site": "int2", "depth": 2.1313626512081525, "conv1": -0.0486673, "conv2": 0.0193327, "en1": -395.94464928, "en2": -398.64591886, "defecttype": "adsorbate", "extension_factor": 1.881268982758333, "supercell": 441, "dopant_chemical_potential": -5.37555892, "eform": 15.850823760000024, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: ac428ccb0faa0900793eebeb3543ace7
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Pt_ads1", "host": "Bi2I6", "dopant": "Pt", "site": "ads1", "depth": 0.9070727266657409, "conv1": 0.436777, "conv2": -0.374705, "en1": -89.69481887, "en2": -90.46335253, "defecttype": "interstitial", "extension_factor": 1.036872368105284, "supercell": 221, "dopant_chemical_potential": -6.1156370275, "eform": -0.9395828424999876, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 2d90ecbc61a4922486cf150cac708cb8
username: fafb
key_value_pairs:
  {"name": "BiITe_Ba_ads1", "host": "BiITe", "dopant": "Ba", "site": "ads1", "depth": 2.3336196931466597, "conv1": 0.571671, "conv2": 0.437243, "en1": -92.60105645, "en2": -92.87791614, "defecttype": "adsorbate", "extension_factor": 0.9799130190605296, "supercell": 331, "dopant_chemical_potential": -1.90654936, "eform": -3.4056744199999964, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: b112a0f29d417deac71bf9742e902934
username: fafb
key_value_pairs:
  {"name": "Bi2I6_C_int1", "host": "Bi2I6", "dopant": "C", "site": "int1", "depth": -0.017345846773984416, "conv1": -0.5549430000000001, "conv2": 0.302169, "en1": -88.50234306, "en2": -88.58879887, "defecttype": "interstitial", "extension_factor": 1.0372760068240268, "supercell": 221, "dopant_chemical_potential": -9.2282470075, "eform": 4.047580797500002, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 4f7ad0b27dbddf9e8406531ac0ee6b9c
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ru_int0", "host": "Bi2I6", "dopant": "Ru", "site": "int0", "depth": -0.051173177802787476, "conv1": -0.00128386, "conv2": 0.0007117689999999, "en1": -88.85520999, "en2": -88.88183328, "defecttype": "interstitial", "extension_factor": 1.2198528691452597, "supercell": 221, "dopant_chemical_potential": -9.241992205, "eform": 3.768291585000013, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 2, "converged": true}


unique_id: 51e5baf50309af731d98f0f4b0d04cd9
username: fafb
key_value_pairs:
  {"name": "BiITe_Cr_ads1", "host": "BiITe", "dopant": "Cr", "site": "ads1", "depth": 1.6572717809354003, "conv1": 0.237488, "conv2": -0.970097, "en1": -97.18488447, "en2": -97.27781578, "defecttype": "adsorbate", "extension_factor": 0.9611973374178902, "supercell": 331, "dopant_chemical_potential": -9.512811205, "eform": -0.1993122149999973, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": false}


unique_id: e1222340087cab1a5d26b6b03f2d188f
username: fafb
key_value_pairs:
  {"name": "CNb2O2_O_ads2", "host": "Nb2CO2", "dopant": "O", "site": "ads2", "depth": 0.7221495881027745, "conv1": -0.00453132, "conv2": -8.6725e-05, "en1": -772.64626024, "en2": -772.64742925, "defecttype": "interstitial", "extension_factor": 0.9935280904833133, "supercell": 441, "dopant_chemical_potential": -4.953416425, "eform": 0.0359878450000223, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: c56af4b7c08dfc3a6f45868d507c6f75
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Rh_ads0", "host": "Bi2I6", "dopant": "Rh", "site": "ads0", "depth": 2.271481866900708, "conv1": -0.186241, "conv2": 0.139776, "en1": -87.93000579, "en2": -87.78190688, "defecttype": "adsorbate", "extension_factor": 0.9877801021788142, "supercell": 221, "dopant_chemical_potential": -7.24930329, "eform": 2.875529070000013, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 3, "converged": false}


unique_id: 1446a579d68eeacef732c037a4d91e7d
username: fafb
key_value_pairs:
  {"name": "As2_Cl_ads2", "host": "As2", "dopant": "Cl", "site": "ads2", "depth": 3.113676703757075, "conv1": -0.00264293, "conv2": -0.01779, "en1": -81.97660006, "en2": -82.14086051, "defecttype": "adsorbate", "extension_factor": 1.5547724103784393, "supercell": 331, "dopant_chemical_potential": -1.84984151, "eform": -0.6692156199999929, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: b35a2f47ad411c9a1e1899598888dbbf
username: fafb
key_value_pairs:
  {"name": "C2H2_Ir_int0", "host": "C2H2", "dopant": "Ir", "site": "int0", "depth": -0.00022897774258612757, "conv1": 1.29911, "conv2": 1.2245700000000002, "en1": -346.2604083, "en2": -348.88384037, "defecttype": "interstitial", "extension_factor": 1.6078726761790163, "supercell": 441, "dopant_chemical_potential": -8.8569808225, "eform": 69.09432415250005, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: 8e436e65a9a36a52896c0381a06f1939
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ir_int0", "host": "Mo2CO2", "dopant": "Ir", "site": "int0", "depth": -0.05135029602689429, "conv1": -1.4534200000000002, "conv2": -0.1784079999999999, "en1": -699.84625665, "en2": -715.78714367, "defecttype": "interstitial", "extension_factor": 2.9502328818104804, "supercell": 441, "dopant_chemical_potential": -8.8569808225, "eform": 22.392267492500004, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 975b7fd62e58ce2aafcb856f0fd5b803
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ir_ads0", "host": "Nb4C3", "dopant": "Ir", "site": "ads0", "depth": 2.3540043759817086, "conv1": -0.00439667, "conv2": -1.15691e-05, "en1": -1131.6314818, "en2": -1131.60514598, "defecttype": "adsorbate", "extension_factor": 0.919186347589441, "supercell": 441, "dopant_chemical_potential": -8.8569808225, "eform": 2.4498022224998213, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 701a5038389384b7239cf89393839b8b
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ni_int3", "host": "Bi2I6", "dopant": "Ni", "site": "int3", "depth": 0.5167024097776783, "conv1": 0.3633659999999999, "conv2": -1.16043, "en1": -89.51141834, "en2": -90.8569803, "defecttype": "interstitial", "extension_factor": 1.03048704430936, "supercell": 221, "dopant_chemical_potential": -5.469610195, "eform": -1.9792374449999968, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 3, "converged": false}


unique_id: 8a235ca3bf10d8241da6faeef18b0e98
username: fafb
key_value_pairs:
  {"name": "CMo2O2_F_ads1", "host": "Mo2CO2", "dopant": "F", "site": "ads1", "depth": 1.6042424350013127, "conv1": 0.00806813, "conv2": -0.00926812, "en1": -734.76695799, "en2": -735.19430656, "defecttype": "adsorbate", "extension_factor": 1.1447887132250325, "supercell": 441, "dopant_chemical_potential": -1.8299670325, "eform": -4.04190918749999, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 86ea68cde5ed62c726e2670d35d54593
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Hf_ads0", "host": "Bi2I6", "dopant": "Hf", "site": "ads0", "depth": 2.320554440486647, "conv1": 0.8718, "conv2": 3.70716, "en1": -92.1906188, "en2": -90.85307327, "defecttype": "adsorbate", "extension_factor": 0.9709453863111248, "supercell": 221, "dopant_chemical_potential": -9.92359994, "eform": 2.478659330000012, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: aea9efa7461607b898e808c1cf1cb83a
username: fafb
key_value_pairs:
  {"name": "C3Nb4_K_ads0", "host": "Nb4C3", "dopant": "K", "site": "ads0", "depth": 1.885665327629103, "conv1": -0.000508913, "conv2": -3.53558e-05, "en1": -1127.09707866, "en2": -1127.10235062, "defecttype": "adsorbate", "extension_factor": 0.9757479356057802, "supercell": 441, "dopant_chemical_potential": -1.04398594, "eform": -0.8603973000000156, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 8fa6ffcc977170db6bd2d913d6c9451f
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Si_ads0", "host": "Nb2CO2", "dopant": "Si", "site": "ads0", "depth": 1.6574564901867073, "conv1": -0.00277527, "conv2": -7.45942e-05, "en1": -771.09731873, "en2": -771.09704392, "defecttype": "adsorbate", "extension_factor": 1.0163100115605177, "supercell": 441, "dopant_chemical_potential": -5.420370725, "eform": 2.053327474999948, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 6dfc63eb2c9aa195353a67d5a51cec1b
username: fafb
key_value_pairs:
  {"name": "CNb2O2_H_ads1", "host": "Nb2CO2", "dopant": "H", "site": "ads1", "depth": 1.2402922391115585, "conv1": -0.00402239, "conv2": -0.0001151779999999, "en1": -768.82937707, "en2": -768.83792077, "defecttype": "adsorbate", "extension_factor": 0.99536339236798, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": 2.287446297499999, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 8bf95bef7f7a7060b8663eb3f78f7b55
username: fafb
key_value_pairs:
  {"name": "BiITe_Au_int1", "host": "BiITe", "dopant": "Au", "site": "int1", "depth": -0.08279446175174239, "conv1": 0.121427, "conv2": -0.521001, "en1": -90.45313435, "en2": -91.77140221, "defecttype": "interstitial", "extension_factor": 1.2071813263315978, "supercell": 331, "dopant_chemical_potential": -3.2074311425, "eform": -0.9982787075000052, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 27ea9483437cc130962f035ba93251e5
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Cd_int4", "host": "Bi2I6", "dopant": "Cd", "site": "int4", "depth": -0.003908850944729172, "conv1": -0.11969, "conv2": 0.724229, "en1": -87.44193294, "en2": -86.81193067, "defecttype": "interstitial", "extension_factor": 1.0268072894615892, "supercell": 221, "dopant_chemical_potential": -0.76510757, "eform": -2.6386904399999884, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 593566037cc013ffcd71ace959915c12
username: fafb
key_value_pairs:
  {"name": "C3Nb4_V_int0", "host": "Nb4C3", "dopant": "V", "site": "int0", "depth": -0.006250933549439726, "conv1": -0.00864748, "conv2": -2.19378e-05, "en1": -1125.2923651, "en2": -1125.29588271, "defecttype": "interstitial", "extension_factor": 1.0569715411177745, "supercell": 441, "dopant_chemical_potential": -8.99443121, "eform": 8.896515880000024, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: de8f71d9ca118d08a4c60fba376c9f0e
username: fafb
key_value_pairs:
  {"name": "As2_Lu_ads0", "host": "As2", "dopant": "Lu", "site": "ads0", "depth": 4.812044963014956, "conv1": -0.0445865, "conv2": -0.0424777, "en1": -81.45833547, "en2": -81.46364253, "defecttype": "adsorbate", "extension_factor": 0.9164641076933844, "supercell": 331, "dopant_chemical_potential": -4.452474715, "eform": 2.6106355650000017, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 691f0391a77654753120c04c0c615437
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Na_ads0", "host": "Nb2CO2", "dopant": "Na", "site": "ads0", "depth": 1.9400521069111225, "conv1": -2.60556, "conv2": -0.760102, "en1": -776.45788952, "en2": -778.52599923, "defecttype": "adsorbate", "extension_factor": 1.004577354552303, "supercell": 441, "dopant_chemical_potential": -1.3120441066666666, "eform": -9.483954453333377, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 28fe53c1ed0b63e2fd8448ad7d4a8813
username: fafb
key_value_pairs:
  {"name": "BiITe_Cu_ads2", "host": "BiITe", "dopant": "Cu", "site": "ads2", "depth": 1.3015085111704372, "conv1": 0.39829, "conv2": 0.998464, "en1": -92.46997404, "en2": -93.11697341, "defecttype": "adsorbate", "extension_factor": 0.9785765173043351, "supercell": 331, "dopant_chemical_potential": -3.7298232125, "eform": -1.8214578375, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 65eaf631f0bea12a7783f19f033c17b9
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Li_int1", "host": "Ti2CO2", "dopant": "Li", "site": "int1", "depth": 0.2571189562460131, "conv1": -0.00166044, "conv2": -0.00568756, "en1": -716.75234156, "en2": -716.91061025, "defecttype": "interstitial", "extension_factor": 1.117887717648112, "supercell": 441, "dopant_chemical_potential": -1.90645214, "eform": -169.05884957999996, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: ca13c5aef1f3d01ee0be19a41fb8611d
username: fafb
key_value_pairs:
  {"name": "C2H2_Hg_int1", "host": "C2H2", "dopant": "Hg", "site": "int1", "depth": -2.722376010391469, "conv1": -1.0698299999999998, "conv2": -0.0730893999999999, "en1": -386.21297713, "en2": -388.5265025, "defecttype": "adsorbate", "extension_factor": 3.706560900298187, "supercell": 441, "dopant_chemical_potential": -0.183595435, "eform": 20.778276635000022, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 4d76727661f9c90f9784af4c1306feee
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Hg_ads1", "host": "Nb4C3", "dopant": "Hg", "site": "ads1", "depth": 1.675496435674345, "conv1": -0.00295134, "conv2": 7.997729999999999e-05, "en1": -1125.71047193, "en2": -1125.70933724, "defecttype": "adsorbate", "extension_factor": 0.9983999129734868, "supercell": 441, "dopant_chemical_potential": -0.183595435, "eform": -0.3277744250000589, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 84a5d8f633752c5a9bcbb27279284d36
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Gd_int3", "host": "Bi2I6", "dopant": "Gd", "site": "int3", "depth": 0.44395453724935374, "conv1": -0.00393627, "conv2": -0.00226428, "en1": -88.22728351, "en2": -88.29710928, "defecttype": "interstitial", "extension_factor": 1.1998608663751698, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": true}


unique_id: d006d0ea4475eab55c1515976e079672
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Lu_ads1", "host": "Mo2CO2", "dopant": "Lu", "site": "ads1", "depth": 1.5500568019819583, "conv1": -0.349837, "conv2": -0.0445917, "en1": -736.21715796, "en2": -736.94034709, "defecttype": "adsorbate", "extension_factor": 0.9229700579813944, "supercell": 441, "dopant_chemical_potential": -4.452474715, "eform": -3.1654420350000634, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 16ae018d4ed2febf8277688d15d32078
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ta_int2", "host": "Bi2I6", "dopant": "Ta", "site": "int2", "depth": -0.17829961908472033, "conv1": -2.88575, "conv2": -0.174502, "en1": -99.81943123, "en2": -99.37194626, "defecttype": "interstitial", "extension_factor": 1.050186687690977, "supercell": 221, "dopant_chemical_potential": -11.81970551, "eform": -4.144108089999993, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 2, "converged": false}


unique_id: 5ee9758511ce2c59ddb9560bdf2af1c1
username: fafb
key_value_pairs:
  {"name": "C2H2_Lu_ads1", "host": "C2H2", "dopant": "Lu", "site": "ads1", "depth": 2.7707276815449124, "conv1": -0.00328129, "conv2": -0.0119353, "en1": -409.48163714, "en2": -409.40785175, "defecttype": "adsorbate", "extension_factor": 1.1670998232907888, "supercell": 441, "dopant_chemical_potential": -4.452474715, "eform": 4.165806664999997, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: a932debcbd11a933773828da27c6934a
username: fafb
key_value_pairs:
  {"name": "BiITe_Bi_ads5", "host": "BiITe", "dopant": "Bi", "site": "ads5", "depth": 0.2710847359891782, "conv1": 0.393344, "conv2": 0.738862, "en1": -92.86719755, "en2": -92.15067211, "defecttype": "interstitial", "extension_factor": 1.0366858773773997, "supercell": 331, "dopant_chemical_potential": -3.8828783716666666, "eform": -0.7021013783333356, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: c70c8b04998c01ac0ead6a2204700d6b
username: fafb
key_value_pairs:
  {"name": "CMo2O2_V_int0", "host": "Mo2CO2", "dopant": "V", "site": "int0", "depth": -0.2519908724576159, "conv1": -0.0249042, "conv2": -0.0270070999999999, "en1": -730.00300882, "en2": -730.10790857, "defecttype": "interstitial", "extension_factor": 2.0966351485541086, "supercell": 441, "dopant_chemical_potential": -8.99443121, "eform": 8.208952980000031, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 12, "converged": true}


unique_id: 1d580aa93ac8357a418a7d4d17c1f40c
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Pb_int2", "host": "Nb4C3", "dopant": "Pb", "site": "int2", "depth": 0.1941509591646655, "conv1": -1.68867, "conv2": 1.41865, "en1": -1107.36287451, "en2": -1108.1132715, "defecttype": "interstitial", "extension_factor": 1.1357114832043291, "supercell": 441, "dopant_chemical_potential": -3.554778985, "eform": 20.6394748649998, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 71bf0905c96f816c62ac5cb44ba07814
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Pb_ads2", "host": "Mo2CO2", "dopant": "Pb", "site": "ads2", "depth": 2.043526419398467, "conv1": -0.0175154, "conv2": -0.00181685, "en1": -733.7615406, "en2": -733.90183305, "defecttype": "adsorbate", "extension_factor": 1.0834739729713136, "supercell": 441, "dopant_chemical_potential": -3.554778985, "eform": -1.0246237250000676, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 79c06a70d153ffac44426de4b10d72a5
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_P_ads0", "host": "Ti2CO2", "dopant": "P", "site": "ads0", "depth": 1.6945229430803783, "conv1": -0.00228176, "conv2": -2.3459e-05, "en1": -722.43066957, "en2": -722.43756583, "defecttype": "adsorbate", "extension_factor": 1.013887225147046, "supercell": 441, "dopant_chemical_potential": -5.37555892, "eform": -171.11669838, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 78daa047c8949990c18f8025473ba970
username: fafb
key_value_pairs:
  {"name": "C2H2_Pb_ads2", "host": "C2H2", "dopant": "Pb", "site": "ads2", "depth": 3.096142749682758, "conv1": -0.0246038, "conv2": -0.000703606, "en1": -409.86759287, "en2": -409.89432522, "defecttype": "adsorbate", "extension_factor": 1.3124536878536597, "supercell": 441, "dopant_chemical_potential": -3.554778985, "eform": 2.7816374650000326, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: a113a901cf42758056d12b54453138e5
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Pb_ads0", "host": "Ti2CO2", "dopant": "Pb", "site": "ads0", "depth": 1.89162483073091, "conv1": -0.302459, "conv2": -0.465737, "en1": -490.45156593, "en2": -490.36574276, "defecttype": "adsorbate", "extension_factor": 1.0060349257929218, "supercell": 441, "dopant_chemical_potential": -3.554778985, "eform": 59.13434475500004, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": -4, "converged": false}


unique_id: e97af75119d0135d20ce15573369adfa
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Rb_ads2", "host": "Bi2I6", "dopant": "Rb", "site": "ads2", "depth": 2.310339322045235, "conv1": -0.170993, "conv2": -0.519667, "en1": -88.11908194, "en2": -88.32303702, "defecttype": "adsorbate", "extension_factor": 1.003099855677569, "supercell": 221, "dopant_chemical_potential": -0.933634225, "eform": -3.981270134999993, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: c4902fd24be7a3857dad2300d1d3febc
username: fafb
key_value_pairs:
  {"name": "C3Nb4_F_ads1", "host": "Nb4C3", "dopant": "F", "site": "ads1", "depth": 1.4187694550520296, "conv1": -0.00363438, "conv2": -5.31505e-05, "en1": -1131.32695011, "en2": -1131.32752713, "defecttype": "adsorbate", "extension_factor": 1.0023575646293268, "supercell": 441, "dopant_chemical_potential": -1.8299670325, "eform": -4.299592717499999, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 7ce1c259ba5403c7f4b4e5edfa6b0281
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Tc_int4", "host": "Bi2I6", "dopant": "Tc", "site": "int4", "depth": 0.0016288620139233393, "conv1": -0.443396, "conv2": -0.256351, "en1": -95.03505685, "en2": -97.3490388, "defecttype": "interstitial", "extension_factor": 1.01835938048025, "supercell": 221, "dopant_chemical_potential": -10.341723195, "eform": -3.5991829449999955, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 3, "converged": false}


unique_id: d33fd007eb3e07b5f0708c2edb90332b
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Bi_ads0", "host": "Bi2I6", "dopant": "Bi", "site": "ads0", "depth": 0.5617328395472139, "conv1": 0.145946, "conv2": -0.0536587, "en1": -86.67027839, "en2": -86.88276085, "defecttype": "interstitial", "extension_factor": 1.0050826621781783, "supercell": 221, "dopant_chemical_potential": -3.8828783716666666, "eform": 0.4082501816666766, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 7d468ea7008169cdbec555759c7d4270
username: fafb
key_value_pairs:
  {"name": "C2H2_Nd_ads1", "host": "C2H2", "dopant": "Nd", "site": "ads1", "depth": 2.5672302220905507, "conv1": -0.00139444, "conv2": -0.00132169, "en1": -409.39087641, "en2": -409.42817653, "defecttype": "adsorbate", "extension_factor": 1.0722817304287384, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 7a4205f0942d8593ed3dc6259db7f0ef
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Nd_ads1", "host": "Mo2CO2", "dopant": "Nd", "site": "ads1", "depth": 1.586832749890317, "conv1": -0.70623, "conv2": -0.0856991, "en1": -736.29056583, "en2": -737.43236102, "defecttype": "adsorbate", "extension_factor": 0.9270340244740204, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 6ed081abf2aa972e43a351a60abef21d
username: fafb
key_value_pairs:
  {"name": "CMo2O2_K_ads0", "host": "Mo2CO2", "dopant": "K", "site": "ads0", "depth": 2.106715619959689, "conv1": -0.00279239, "conv2": 0.00166656, "en1": -732.75840476, "en2": -732.77981521, "defecttype": "adsorbate", "extension_factor": 0.9902406300972676, "supercell": 441, "dopant_chemical_potential": -1.04398594, "eform": -2.413398930000056, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 2809e089643818b072060da0fa6197a1
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Au_int4", "host": "Bi2I6", "dopant": "Au", "site": "int4", "depth": 0.004264456865357676, "conv1": -0.648271, "conv2": -0.0348337, "en1": -87.65406946, "en2": -87.63100564, "defecttype": "interstitial", "extension_factor": 1.01773401017952, "supercell": 221, "dopant_chemical_potential": -3.2074311425, "eform": -1.0154418374999912, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: b3a159b742f0e98b4389d6ff053bdf84
username: fafb
key_value_pairs:
  {"name": "BiITe_Hf_ads5", "host": "BiITe", "dopant": "Hf", "site": "ads5", "depth": -1.5553951588069894, "conv1": 0.382282, "conv2": -0.264146, "en1": -100.62219589, "en2": -101.74098913, "defecttype": "adsorbate", "extension_factor": 0.959934484141416, "supercell": 331, "dopant_chemical_potential": -9.92359994, "eform": -4.251696830000002, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: a7b4d984ec899ccfdc352f2bfd6379b7
username: fafb
key_value_pairs:
  {"name": "Bi2I6_F_int4", "host": "Bi2I6", "dopant": "F", "site": "int4", "depth": -0.0027172979545378377, "conv1": 0.0490943, "conv2": 0.988276, "en1": -85.28785435, "en2": -84.78966466, "defecttype": "interstitial", "extension_factor": 1.01764960198335, "supercell": 221, "dopant_chemical_potential": -1.8299670325, "eform": 0.4484350325000071, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 2, "converged": true}


unique_id: d2fe5a28bd25d108c3cde62c6139f6ef
username: fafb
key_value_pairs:
  {"name": "BiITe_Sr_ads3", "host": "BiITe", "dopant": "Sr", "site": "ads3", "depth": -2.4879248271016676, "conv1": 0.295956, "conv2": -0.797561, "en1": -91.55877631, "en2": -91.68990538, "defecttype": "adsorbate", "extension_factor": 0.9854047838818748, "supercell": 331, "dopant_chemical_potential": -1.6408387475, "eform": -2.483374272499999, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 5a8a4ab5ac8dc07eefd2718dc597ab6f
username: fafb
key_value_pairs:
  {"name": "CNb2O2_As_ads2", "host": "Nb2CO2", "dopant": "As", "site": "ads2", "depth": 1.589657335939145, "conv1": 0.0176773, "conv2": 0.0004022169999999, "en1": -768.45729386, "en2": -768.48650794, "defecttype": "adsorbate", "extension_factor": 1.0388817657894875, "supercell": 441, "dopant_chemical_potential": -4.681127165, "eform": 3.9246198949999576, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: bc4535fecb908a21e66fefa3d7d213b5
username: fafb
key_value_pairs:
  {"name": "BiITe_W_ads5", "host": "BiITe", "dopant": "W", "site": "ads5", "depth": -1.3991535977486025, "conv1": -0.160927, "conv2": -0.167938, "en1": -97.64047064, "en2": -98.34096126, "defecttype": "adsorbate", "extension_factor": 0.938208488521726, "supercell": 331, "dopant_chemical_potential": -12.932701305, "eform": 2.157432405, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 447333d12ee67b5ecb44d0f3a65aab93
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Tl_int3", "host": "Bi2I6", "dopant": "Tl", "site": "int3", "depth": 0.47414296491776825, "conv1": -0.00894905, "conv2": 0.101469, "en1": -28.89179253, "en2": -60.86679576, "defecttype": "interstitial", "extension_factor": 1.219260678393801, "supercell": 221, "dopant_chemical_potential": -2.229339995, "eform": 24.770676895000005, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": true}


unique_id: de20fced92163c894fe9a3825a029753
username: fafb
key_value_pairs:
  {"name": "BiITe_Cd_int1", "host": "BiITe", "dopant": "Cd", "site": "int1", "depth": -0.21641072939966152, "conv1": -0.00448589, "conv2": -0.0123001, "en1": -85.07905845, "en2": -85.23060112, "defecttype": "interstitial", "extension_factor": 1.2002817219493582, "supercell": 331, "dopant_chemical_potential": -0.76510757, "eform": 3.100198809999997, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 2, "converged": true}


unique_id: 679c3a1a79268a16557641c6cc8e7b0d
username: fafb
key_value_pairs:
  {"name": "BiITe_Fe_ads1", "host": "BiITe", "dopant": "Fe", "site": "ads1", "depth": 1.6304734842837434, "conv1": -0.443507, "conv2": -0.651759, "en1": -95.20860051, "en2": -95.58119392, "defecttype": "adsorbate", "extension_factor": 0.9728820145611464, "supercell": 331, "dopant_chemical_potential": -8.24112909, "eform": 0.2256275299999952, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 4, "converged": false}


unique_id: 4164aa5150e0308184585f772d6626bd
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Sb_ads0", "host": "Nb2CO2", "dopant": "Sb", "site": "ads0", "depth": 1.8650056522460965, "conv1": -0.00189051, "conv2": -6.03888e-05, "en1": -769.74448774, "en2": -769.74461067, "defecttype": "adsorbate", "extension_factor": 1.0185918991190968, "supercell": 441, "dopant_chemical_potential": -4.14761935, "eform": 2.1330093499999387, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 2ee3056b4e885c879648fca86f8b7113
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Nb_int3", "host": "Bi2I6", "dopant": "Nb", "site": "int3", "depth": 0.4561893135263615, "conv1": 0.248259, "conv2": 1.01439, "en1": -106.73530263, "en2": -102.68948498, "defecttype": "interstitial", "extension_factor": 1.0954947836225273, "supercell": 221, "dopant_chemical_potential": -10.22726841, "eform": -9.054083909999996, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: a377d233e503600eb94197420a9b725d
username: fafb
key_value_pairs:
  {"name": "BiITe_C_int3", "host": "BiITe", "dopant": "C", "site": "int3", "depth": 0.510086245666044, "conv1": 0.172142, "conv2": -0.256261, "en1": -93.18600111, "en2": -95.45020246, "defecttype": "interstitial", "extension_factor": 1.0343126177969313, "supercell": 331, "dopant_chemical_potential": -9.2282470075, "eform": 1.3437369075000003, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 3f1a44669a0bcac5126ed3cb0af3e745
username: fafb
key_value_pairs:
  {"name": "BiITe_Rh_ads5", "host": "BiITe", "dopant": "Rh", "site": "ads5", "depth": -1.4059037808432924, "conv1": -0.250978, "conv2": 1.01894, "en1": -94.39662012, "en2": -93.71040439, "defecttype": "adsorbate", "extension_factor": 0.9712123088155056, "supercell": 331, "dopant_chemical_potential": -7.24930329, "eform": 1.1045912600000063, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 3edefed65f922e3ad34d19668682dd98
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ca_ads2", "host": "Mo2CO2", "dopant": "Ca", "site": "ads2", "depth": 1.5651719860888653, "conv1": -0.013571, "conv2": -0.00490617, "en1": -735.0390545, "en2": -735.06873929, "defecttype": "adsorbate", "extension_factor": 0.9853531423239658, "supercell": 441, "dopant_chemical_potential": -1.9296010675, "eform": -3.8167078825000704, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 1b2fab6cb110d9fd3fb4749870f52a4b
username: fafb
key_value_pairs:
  {"name": "C2H2_Ca_ads2", "host": "C2H2", "dopant": "Ca", "site": "ads2", "depth": 3.068225107017968, "conv1": -0.00318751, "conv2": -0.00963287, "en1": -409.22528516, "en2": -409.09573229, "defecttype": "adsorbate", "extension_factor": 1.3317921060818003, "supercell": 441, "dopant_chemical_potential": -1.9296010675, "eform": 1.9550524775000164, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: df75080306aa72d5d3647e028ecc72a7
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Co_int4", "host": "Bi2I6", "dopant": "Co", "site": "int4", "depth": 0.0036886103989790518, "conv1": -0.877685, "conv2": -0.467186, "en1": -91.57931127, "en2": -91.69001075, "defecttype": "interstitial", "extension_factor": 1.0201917358457, "supercell": 221, "dopant_chemical_potential": -7.035318725, "eform": -1.2465593649999924, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 3, "converged": false}


unique_id: 1e6297c6976c2e61d3da711e8acd59a2
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Ca_ads0", "host": "Ti2CO2", "dopant": "Ca", "site": "ads0", "depth": 1.8482441577930104, "conv1": -0.000486475, "conv2": -0.00354949, "en1": -722.25599303, "en2": -722.29384772, "defecttype": "adsorbate", "extension_factor": 0.939607427252442, "supercell": 441, "dopant_chemical_potential": -1.9296010675, "eform": -174.4189381225, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 68c7ba8fe7cfca4f9127619b001f5cbf
username: fafb
key_value_pairs:
  {"name": "Bi2I6_S_ads0", "host": "Bi2I6", "dopant": "S", "site": "ads0", "depth": 2.1922770445711155, "conv1": 0.0852356, "conv2": -0.0114991, "en1": -86.64344716, "en2": -86.59525065, "defecttype": "adsorbate", "extension_factor": 1.0010599000531228, "supercell": 221, "dopant_chemical_potential": -3.50545684, "eform": 0.3183388500000097, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 2, "converged": false}


unique_id: b0a7560787e18a0352e13f426d1bbc9f
username: fafb
key_value_pairs:
  {"name": "BiITe_La_ads1", "host": "BiITe", "dopant": "La", "site": "ads1", "depth": 2.052936475666606, "conv1": -0.300544, "conv2": 0.368729, "en1": -96.73408554, "en2": -96.757457, "defecttype": "adsorbate", "extension_factor": 0.9538794597111196, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: 749444cdc19bc79e1a7f78f7ea8f8be5
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Er_int0", "host": "Bi2I6", "dopant": "Er", "site": "int0", "depth": -0.10464558435426474, "conv1": 0.0210301, "conv2": 0.000235928, "en1": -87.62768156, "en2": -88.11033923, "defecttype": "interstitial", "extension_factor": 1.3019680507650229, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": true}


unique_id: f640285f2b05b672e05b908ca077881e
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Sc_ads2", "host": "Nb2CO2", "dopant": "Sc", "site": "ads2", "depth": 1.3835845778903686, "conv1": -0.00321545, "conv2": -2.82368e-05, "en1": -775.40738949, "en2": -775.40902007, "defecttype": "adsorbate", "extension_factor": 0.9060277379598616, "supercell": 441, "dopant_chemical_potential": -6.249091255, "eform": -1.429928145000016, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 2ec3d0134aa445710260829195de5672
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Re_ads1", "host": "Bi2I6", "dopant": "Re", "site": "ads1", "depth": 1.256562732755241, "conv1": -0.00277144, "conv2": -0.00455998, "en1": -88.69757315, "en2": -88.74141191, "defecttype": "adsorbate", "extension_factor": 0.9533574511876506, "supercell": 221, "dopant_chemical_potential": -12.42760037, "eform": 7.094321120000012, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 5, "converged": true}


unique_id: c38f3a7c68917fc441148cee4786cd3e
username: fafb
key_value_pairs:
  {"name": "BiITe_Pt_ads4", "host": "BiITe", "dopant": "Pt", "site": "ads4", "depth": -1.6287772731042838, "conv1": -0.00645856, "conv2": 0.623971, "en1": -91.91589566, "en2": -91.59379545, "defecttype": "adsorbate", "extension_factor": 0.9703013905986018, "supercell": 331, "dopant_chemical_potential": -6.1156370275, "eform": 2.0875339374999977, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": true}


unique_id: 30ebf7e820a9c566248ba2250dcb51a1
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Cu_int0", "host": "Nb2CO2", "dopant": "Cu", "site": "int0", "depth": -0.02997046370346573, "conv1": -0.0025312, "conv2": -0.000381774, "en1": -762.09193727, "en2": -762.09354975, "defecttype": "interstitial", "extension_factor": 1.3637764090223896, "supercell": 441, "dopant_chemical_potential": -3.7298232125, "eform": 9.366274132500015, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 503069c881b7e159784a8eaf8ab1729c
username: fafb
key_value_pairs:
  {"name": "BiITe_Xe_ads3", "host": "BiITe", "dopant": "Xe", "site": "ads3", "depth": -2.8307188482696484, "conv1": 0.0182562, "conv2": 0.0122152999999999, "en1": -86.79049822, "en2": -86.86269649, "defecttype": "adsorbate", "extension_factor": 1.104892750302812, "supercell": 331, "dopant_chemical_potential": -0.04017684, "eform": 0.7431727099999952, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": true}


unique_id: 46f140c4d7e212510ec1b17216965811
username: fafb
key_value_pairs:
  {"name": "Bi2I6_N_int0", "host": "Bi2I6", "dopant": "N", "site": "int0", "depth": -0.019239403850594396, "conv1": 0.406841, "conv2": 0.6532720000000001, "en1": -88.27388485, "en2": -88.45665549, "defecttype": "interstitial", "extension_factor": 1.1022495083320938, "supercell": 221, "dopant_chemical_potential": -8.34141351, "eform": 3.2928906800000046, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 1, "converged": false}


unique_id: 4387c3e72aabe8d2224b5f1c0a5c81e9
username: fafb
key_value_pairs:
  {"name": "BiITe_B_int2", "host": "BiITe", "dopant": "B", "site": "int2", "depth": 0.5139311462714337, "conv1": -0.00229258, "conv2": 0.0127643, "en1": -89.82720026, "en2": -89.81056704, "defecttype": "interstitial", "extension_factor": 1.2462801431621453, "supercell": 331, "dopant_chemical_potential": -6.7059564875, "eform": 4.461081807500005, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": true}


unique_id: 475cc3e7243b1ef1c3310ac84505b42f
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Tb_ads2", "host": "Nb2CO2", "dopant": "Tb", "site": "ads2", "depth": 1.490680632721348, "conv1": -0.00340666, "conv2": -9.80019e-05, "en1": -773.99420799, "en2": -773.99961187, "defecttype": "adsorbate", "extension_factor": 0.9032730963022751, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 787569104668093cd32fb05adb9f1c55
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_W_ads0", "host": "Ti2CO2", "dopant": "W", "site": "ads0", "depth": 1.8117795912835937, "conv1": -0.00155086, "conv2": -5.2763e-05, "en1": -725.68988035, "en2": -725.70165409, "defecttype": "adsorbate", "extension_factor": 0.9765804044107216, "supercell": 441, "dopant_chemical_potential": -12.932701305, "eform": -166.823644255, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 62a690459ef9cc2faa8eb8af512d6bfd
username: fafb
key_value_pairs:
  {"name": "As2_Nb_ads2", "host": "As2", "dopant": "Nb", "site": "ads2", "depth": 2.9296995347879964, "conv1": -0.00406699, "conv2": -0.00221345, "en1": -86.49382092, "en2": -86.43314989, "defecttype": "adsorbate", "extension_factor": 0.9108109023302738, "supercell": 331, "dopant_chemical_potential": -10.22726841, "eform": 3.4159219000000083, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 4cf5fb6582ba8da6d676f37b418023c9
username: fafb
key_value_pairs:
  {"name": "As2_Br_ads0", "host": "As2", "dopant": "Br", "site": "ads0", "depth": 4.495756449054485, "conv1": -0.00241582, "conv2": -0.00126048, "en1": -81.35163812, "en2": -81.41840974, "defecttype": "adsorbate", "extension_factor": 1.0032238039014985, "supercell": 331, "dopant_chemical_potential": -1.64240752625, "eform": -0.1541988337499984, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: ff375f4a7e9cd5e13dbc0601e9ecbcd5
username: fafb
key_value_pairs:
  {"name": "C2H2_Re_int1", "host": "C2H2", "dopant": "Re", "site": "int1", "depth": -2.556932340920011, "conv1": 5.8275, "conv2": -0.138076, "en1": -391.61798422, "en2": -403.57977067, "defecttype": "adsorbate", "extension_factor": 2.87022072217879, "supercell": 441, "dopant_chemical_potential": -12.42760037, "eform": 17.969013399999998, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: c95fbf9f5b807fdd9a4781a73438b644
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Re_int1", "host": "Mo2CO2", "dopant": "Re", "site": "int1", "depth": -0.06594690219277388, "conv1": -0.0996621, "conv2": 0.0526679, "en1": -732.99672285, "en2": -733.54608495, "defecttype": "interstitial", "extension_factor": 1.579058877321636, "supercell": 441, "dopant_chemical_potential": -12.42760037, "eform": 8.203945759999959, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: 19d0d1a6ad212052dda0c48ae7226f6c
username: fafb
key_value_pairs:
  {"name": "As2_Pd_ads1", "host": "As2", "dopant": "Pd", "site": "ads1", "depth": 3.380293129312376, "conv1": -0.00339111, "conv2": -0.000308441, "en1": -83.26454199, "en2": -83.30890779, "defecttype": "adsorbate", "extension_factor": 0.9710704532993628, "supercell": 331, "dopant_chemical_potential": -5.223210975, "eform": 1.5361065649999963, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 4a58398bb208eeb311ea321d61e5bdda
username: fafb
key_value_pairs:
  {"name": "C2H2_Er_ads0", "host": "C2H2", "dopant": "Er", "site": "ads0", "depth": 2.90643740523957, "conv1": -0.0018812999999999, "conv2": -0.00437552, "en1": -409.51638644, "en2": -409.49819712, "defecttype": "adsorbate", "extension_factor": 1.0846241881794842, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 236e28594071a2d1510d5df7b9a71cdd
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Er_ads2", "host": "Ti2CO2", "dopant": "Er", "site": "ads2", "depth": 3.1517151704875492, "conv1": -0.00824058, "conv2": 0.0100987, "en1": -720.24759216, "en2": -720.33256877, "defecttype": "adsorbate", "extension_factor": 1.4515059866745417, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": -2, "converged": true}


unique_id: 8adc66e64b62b36a6ea27a7916915b49
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Er_ads0", "host": "Mo2CO2", "dopant": "Er", "site": "ads0", "depth": 1.8192627755935393, "conv1": -0.0193229, "conv2": -0.0293814, "en1": -734.15534333, "en2": -734.79346969, "defecttype": "adsorbate", "extension_factor": 0.9466515529126988, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 2bb17ca90d5363faecc5a19149e3a3e0
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Er_int0", "host": "Nb4C3", "dopant": "Er", "site": "int0", "depth": 0.001461064522863338, "conv1": -0.00233127, "conv2": -6.99068e-05, "en1": -1115.15195836, "en2": -1115.13339781, "defecttype": "interstitial", "extension_factor": 1.532578873882133, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 2b59f392971c2cb562481fa33fcbcb9e
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Pm_ads2", "host": "Nb2CO2", "dopant": "Pm", "site": "ads2", "depth": 1.527984100235242, "conv1": -0.00474568, "conv2": -4.9263100000000006e-05, "en1": -774.07732614, "en2": -774.08149418, "defecttype": "adsorbate", "extension_factor": 0.9149435003620632, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: ec1be4c5ec76a5a02e610c7bcfa4104a
username: fafb
key_value_pairs:
  {"name": "BiITe_Os_int3", "host": "BiITe", "dopant": "Os", "site": "int3", "depth": 0.4608904134757092, "conv1": -1.44635, "conv2": -0.10187, "en1": -99.19789694, "en2": -98.72801673, "defecttype": "interstitial", "extension_factor": 1.061412975634231, "supercell": 331, "dopant_chemical_potential": -11.25578988, "eform": 0.0934655100000068, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 7ffd74a9f1b508ec316db374bd34178e
username: fafb
key_value_pairs:
  {"name": "BiITe_Mn_int0", "host": "BiITe", "dopant": "Mn", "site": "int0", "depth": -0.3658680634173606, "conv1": -0.451625, "conv2": -0.6060399999999999, "en1": -96.77108528, "en2": -96.32872495, "defecttype": "interstitial", "extension_factor": 1.522791394677248, "supercell": 331, "dopant_chemical_potential": -8.9133661725, "eform": 0.1503335825000054, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 9, "converged": false}


unique_id: 55d0ec752d4e2fa7a1b3348de3e53108
username: fafb
key_value_pairs:
  {"name": "BiITe_Ho_ads0", "host": "BiITe", "dopant": "Ho", "site": "ads0", "depth": 2.472356926587427, "conv1": 2.49842, "conv2": 0.676984, "en1": -90.43154023, "en2": -90.22168039, "defecttype": "adsorbate", "extension_factor": 0.9490324502023488, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: ddc125c421247f3e3e9b0ab72121f077
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Pd_ads0", "host": "Mo2CO2", "dopant": "Pd", "site": "ads0", "depth": 1.8848165951868883, "conv1": 0.00431446, "conv2": -0.0009528389999999, "en1": -732.00546195, "en2": -732.00621966, "defecttype": "adsorbate", "extension_factor": 1.0078059042905767, "supercell": 441, "dopant_chemical_potential": -5.223210975, "eform": 2.5394216549999262, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 688ef8d359469e232ed8d59ebcf30364
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_V_ads2", "host": "Ti2CO2", "dopant": "V", "site": "ads2", "depth": 1.303431449924931, "conv1": -0.00882381, "conv2": -3.44792e-05, "en1": -727.97915913, "en2": -728.01006219, "defecttype": "adsorbate", "extension_factor": 0.8864928199782746, "supercell": 441, "dopant_chemical_potential": -8.99443121, "eform": -173.07032244999996, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 35ac085e02943fd8e36dd02805f3a061
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Pd_ads2", "host": "Ti2CO2", "dopant": "Pd", "site": "ads2", "depth": 1.626512411661731, "conv1": -0.0036046, "conv2": -6.35814e-05, "en1": -722.02625031, "en2": -722.03278928, "defecttype": "adsorbate", "extension_factor": 0.9438821265993628, "supercell": 441, "dopant_chemical_potential": -5.223210975, "eform": -170.86426977499994, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 48dda1ff2363554cc3002154fbe9e92a
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ca_int2", "host": "Bi2I6", "dopant": "Ca", "site": "int2", "depth": -0.16698820233880896, "conv1": 0.2422929999999999, "conv2": -0.8457600000000001, "en1": -90.93312961, "en2": -92.37121967, "defecttype": "interstitial", "extension_factor": 1.0884984986746846, "supercell": 221, "dopant_chemical_potential": -1.9296010675, "eform": -7.033485942499995, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: f0776ca52cc99232e68ef9115469db48
username: fafb
key_value_pairs:
  {"name": "C2H2_Pd_ads0", "host": "C2H2", "dopant": "Pd", "site": "ads0", "depth": 2.298744045728072, "conv1": -0.00258857, "conv2": -7.61331e-05, "en1": -411.13346513, "en2": -411.14298771, "defecttype": "adsorbate", "extension_factor": 1.0120517748057976, "supercell": 441, "dopant_chemical_potential": -5.223210975, "eform": 3.201406965000017, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: ebe06298a5e7780f8c49380811a6db4a
username: fafb
key_value_pairs:
  {"name": "As2_Er_ads1", "host": "As2", "dopant": "Er", "site": "ads1", "depth": 2.8487468952283272, "conv1": -0.0327781, "conv2": -0.0131836, "en1": -83.31451104, "en2": -83.31664649999999, "defecttype": "adsorbate", "extension_factor": 0.8515202335274977, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 6f62094ff8eece3da0e6f5e8febbd728
username: fafb
key_value_pairs:
  {"name": "Bi2I6_O_int1", "host": "Bi2I6", "dopant": "O", "site": "int1", "depth": 0.002170293444059968, "conv1": 0.0954632, "conv2": 1.52428, "en1": -88.3075578, "en2": -88.12966486, "defecttype": "interstitial", "extension_factor": 1.0359542912475923, "supercell": 221, "dopant_chemical_potential": -4.953416425, "eform": 0.2318842250000017, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -2, "converged": false}


unique_id: bb418e7b52233dcb1c2392246609113f
username: fafb
key_value_pairs:
  {"name": "BiITe_Ti_int0", "host": "BiITe", "dopant": "Ti", "site": "int0", "depth": -0.3576166064800722, "conv1": -0.6080800000000001, "conv2": 0.528946, "en1": -98.24874573, "en2": -95.61357533, "defecttype": "interstitial", "extension_factor": 1.3919535824645946, "supercell": 331, "dopant_chemical_potential": -7.834724325, "eform": -0.2131586450000036, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: b2d2dc180fc6c30d91da692a9815592e
username: fafb
key_value_pairs:
  {"name": "BiITe_Ir_ads5", "host": "BiITe", "dopant": "Ir", "site": "ads5", "depth": -1.3135842169709087, "conv1": -0.684262, "conv2": 0.295305, "en1": -94.99005747, "en2": -94.59965168, "defecttype": "adsorbate", "extension_factor": 0.9599531443034371, "supercell": 331, "dopant_chemical_potential": -8.8569808225, "eform": 1.8230215025000067, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: ae373f7357bd21ef50ad289419fbcdb1
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Br_ads1", "host": "Mo2CO2", "dopant": "Br", "site": "ads1", "depth": 1.8349505637628205, "conv1": -0.0405725, "conv2": -0.00211867, "en1": -729.7742559999999, "en2": -729.81860737, "defecttype": "adsorbate", "extension_factor": 1.0842013198695162, "supercell": 441, "dopant_chemical_potential": -1.64240752625, "eform": 1.1462304962499874, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: f79f21a65866e861c4f564535a6346d8
username: fafb
key_value_pairs:
  {"name": "C2H2_Br_ads1", "host": "C2H2", "dopant": "Br", "site": "ads1", "depth": 2.605780860602875, "conv1": -0.00357944, "conv2": -0.000260052, "en1": -410.0058133, "en2": -410.0184335, "defecttype": "adsorbate", "extension_factor": 1.6128539873263146, "supercell": 441, "dopant_chemical_potential": -1.64240752625, "eform": 0.7451577262500026, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: f2b677809fae3bd1bb01ee645ae22479
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Nb_ads1", "host": "Ti2CO2", "dopant": "Nb", "site": "ads1", "depth": 1.6115532782777753, "conv1": 0.0010193, "conv2": -0.00133547, "en1": -722.81034563, "en2": -722.89138056, "defecttype": "adsorbate", "extension_factor": 1.1956805990972283, "supercell": 441, "dopant_chemical_potential": -10.22726841, "eform": -166.71880362, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: fa27c41f9a471ad179a9b420d9a78c99
username: fafb
key_value_pairs:
  {"name": "BiITe_P_ads5", "host": "BiITe", "dopant": "P", "site": "ads5", "depth": -0.7959365132712238, "conv1": -0.108348, "conv2": 0.415534, "en1": -92.89276937, "en2": -93.45119002, "defecttype": "interstitial", "extension_factor": 1.0902877898575691, "supercell": 331, "dopant_chemical_potential": -5.37555892, "eform": -0.5099387399999991, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 4f67ea773bff83fb8cf26de0dbd2862d
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Zn_ads1", "host": "Nb2CO2", "dopant": "Zn", "site": "ads1", "depth": 2.043127751300439, "conv1": -0.00014725, "conv2": -0.0034510999999999, "en1": -767.87450864, "en2": -767.6663066000001, "defecttype": "adsorbate", "extension_factor": 1.1726581848831232, "supercell": 441, "dopant_chemical_potential": -1.09682738, "eform": 1.1605214499999967, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: b9f3bded7237d63dbee70a525a95b317
username: fafb
key_value_pairs:
  {"name": "CNb2O2_C_ads2", "host": "Nb2CO2", "dopant": "C", "site": "ads2", "depth": 0.4494960821757409, "conv1": 0.00143156, "conv2": 0.0867603999999999, "en1": -770.10798546, "en2": -769.95885024, "defecttype": "interstitial", "extension_factor": 0.9899186478569978, "supercell": 441, "dopant_chemical_potential": -9.2282470075, "eform": 6.9993974375000345, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: ffb18f0c9ceddbec7c78a84d2e60b7b4
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Se_ads0", "host": "Nb2CO2", "dopant": "Se", "site": "ads0", "depth": 1.8022493517919649, "conv1": -0.00471354, "conv2": 0.000426506, "en1": -768.96253563, "en2": -768.96089095, "defecttype": "adsorbate", "extension_factor": 1.0088028464821284, "supercell": 441, "dopant_chemical_potential": -3.5038482133333333, "eform": 2.2729579333332937, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: d0798532ee78dfedd608b27f3e211d04
username: fafb
key_value_pairs:
  {"name": "As2_K_int1", "host": "As2", "dopant": "K", "site": "int1", "depth": 0.00027503994465328656, "conv1": -6.98516e-05, "conv2": 0.0105142999999999, "en1": -75.16626898, "en2": -75.17942762, "defecttype": "interstitial", "extension_factor": 1.336573883662913, "supercell": 331, "dopant_chemical_potential": -1.04398594, "eform": 5.486361700000003, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: f807eb4afadda107f23f2991e1416fcf
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Tl_ads1", "host": "Ti2CO2", "dopant": "Tl", "site": "ads1", "depth": 1.9198471666813732, "conv1": -0.00383907, "conv2": 0.0001919729999999, "en1": -721.79099604, "en2": -721.8191925, "defecttype": "adsorbate", "extension_factor": 1.0138600782317864, "supercell": 441, "dopant_chemical_potential": -2.229339995, "eform": -173.64454397499995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 45689c71dae6b4dfd580a7c01759e045
username: fafb
key_value_pairs:
  {"name": "BiITe_Y_ads3", "host": "BiITe", "dopant": "Y", "site": "ads3", "depth": -2.3055867828965253, "conv1": -1.01116, "conv2": -1.04941, "en1": -95.70878158, "en2": -95.81048271, "defecttype": "adsorbate", "extension_factor": 1.0027698743324436, "supercell": 331, "dopant_chemical_potential": -6.42870606, "eform": -1.8160842900000027, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 209ce92ca8172262a7d5b2569fe35599
username: fafb
key_value_pairs:
  {"name": "C2H2_Sm_ads0", "host": "C2H2", "dopant": "Sm", "site": "ads0", "depth": 2.963849942191094, "conv1": -0.00311924, "conv2": -0.0029283, "en1": -409.6354256, "en2": -409.6179522, "defecttype": "adsorbate", "extension_factor": 1.0798081418169003, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 6247e8e0d58759924cb68a086a5f92c4
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Sm_ads2", "host": "Ti2CO2", "dopant": "Sm", "site": "ads2", "depth": 2.575884495988152, "conv1": -0.0087627, "conv2": -9.81813e-05, "en1": -726.70244296, "en2": -726.7414643999999, "defecttype": "adsorbate", "extension_factor": 0.8937902546710984, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 3b2b3e6e46755af9b984ce765ebc0101
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Sm_ads0", "host": "Mo2CO2", "dopant": "Sm", "site": "ads0", "depth": 1.825899605578863, "conv1": 0.00793077, "conv2": -0.00333234, "en1": -733.91831005, "en2": -734.24345378, "defecttype": "adsorbate", "extension_factor": 0.9500479664056706, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 169bb13c744bc4d4f15a51f574188901
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Sm_int0", "host": "Nb4C3", "dopant": "Sm", "site": "int0", "depth": -0.00260718941022714, "conv1": -0.00211958, "conv2": -0.000143197, "en1": -1105.46380698, "en2": -1105.51994589, "defecttype": "interstitial", "extension_factor": 1.5406846890321293, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 9, "converged": true}


unique_id: 1f25ddd7799f4646c34dbee765ce1204
username: fafb
key_value_pairs:
  {"name": "Bi2I6_H_int2", "host": "Bi2I6", "dopant": "H", "site": "int2", "depth": -0.27109394190342023, "conv1": 0.15807, "conv2": -0.0112926, "en1": -86.0511965, "en2": -86.37000435, "defecttype": "interstitial", "extension_factor": 1.0160425463530662, "supercell": 221, "dopant_chemical_potential": -3.3953663975, "eform": 0.4334947075000049, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 952251c490da3193175a734140cd5ca2
username: fafb
key_value_pairs:
  {"name": "As2_Eu_ads2", "host": "As2", "dopant": "Eu", "site": "ads2", "depth": 3.5576010602806956, "conv1": -0.00345142, "conv2": -0.00033945, "en1": -82.27961231, "en2": -82.32019659999999, "defecttype": "adsorbate", "extension_factor": 0.9066783756462038, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 57dc08f4c13f7a8e1293bf00da1870ae
username: fafb
key_value_pairs:
  {"name": "As2_V_ads1", "host": "As2", "dopant": "V", "site": "ads1", "depth": 3.296643225328541, "conv1": -0.0456549, "conv2": 0.2780829999999999, "en1": -85.37043449, "en2": -85.17630966, "defecttype": "adsorbate", "extension_factor": 0.9155428226726208, "supercell": 331, "dopant_chemical_potential": -8.99443121, "eform": 3.439924930000002, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 81999d6720ee11262aeba78e2cd77222
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ga_ads2", "host": "Nb2CO2", "dopant": "Ga", "site": "ads2", "depth": 1.7196272397897225, "conv1": -0.00167539, "conv2": -9.6792e-05, "en1": -770.43997283, "en2": -770.43879145, "defecttype": "adsorbate", "extension_factor": 1.1040039931578345, "supercell": 441, "dopant_chemical_potential": -2.92144759375, "eform": 0.2126568137499278, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 562f08eecb5bb07a036aba2ec28b4468
username: fafb
key_value_pairs:
  {"name": "As2_Bi_int1", "host": "As2", "dopant": "Bi", "site": "int1", "depth": 0.010106451948667267, "conv1": 0.764887, "conv2": -0.629844, "en1": -78.81757321, "en2": -84.29490820000001, "defecttype": "interstitial", "extension_factor": 1.4268414576845867, "supercell": 331, "dopant_chemical_potential": -3.8828783716666666, "eform": -0.7902264483333252, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 346a35ced35fa66399b35ae29c0d7cea
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Tm_int2", "host": "Bi2I6", "dopant": "Tm", "site": "int2", "depth": -0.15853176450125459, "conv1": 1.25596, "conv2": -0.0523893, "en1": -94.79533243, "en2": -95.89659913, "defecttype": "interstitial", "extension_factor": 1.0803284854761022, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 723632c7f9e8611aa0a85e260cac5444
username: fafb
key_value_pairs:
  {"name": "C2H2_Bi_int0", "host": "C2H2", "dopant": "Bi", "site": "int0", "depth": -0.0018874410780368074, "conv1": 2.57802, "conv2": -0.537881, "en1": -344.66459401, "en2": -372.18860972, "defecttype": "interstitial", "extension_factor": 1.1837244938756466, "supercell": 441, "dopant_chemical_potential": -3.8828783716666666, "eform": 40.815452351666686, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: f0301ae67d2088160c5d88ca8e035c68
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Bi_int0", "host": "Mo2CO2", "dopant": "Bi", "site": "int0", "depth": 0.08885279016494838, "conv1": -2.28854, "conv2": 3.66781, "en1": -717.9174383999999, "en2": -720.37602603, "defecttype": "interstitial", "extension_factor": 2.8912189114603724, "supercell": 441, "dopant_chemical_potential": -3.8828783716666666, "eform": 12.8292826816666, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 8a671d8474301bb02121a972acb0ed66
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Bi_ads0", "host": "Nb4C3", "dopant": "Bi", "site": "ads0", "depth": 1.7150779301120223, "conv1": -0.424122, "conv2": -6.7499, "en1": -1139.97871423, "en2": -1144.25258021, "defecttype": "adsorbate", "extension_factor": 0.9664322182465148, "supercell": 441, "dopant_chemical_potential": -3.8828783716666666, "eform": -15.17173445833333, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: c71adf83134ce61329e3aa6285552ec5
username: fafb
key_value_pairs:
  {"name": "BiITe_Ce_int0", "host": "BiITe", "dopant": "Ce", "site": "int0", "depth": -0.11013842477208312, "conv1": -0.256997, "conv2": 0.220635, "en1": -92.9590209, "en2": -94.24988258, "defecttype": "interstitial", "extension_factor": 2.7696752422272053, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 65f5cd8aa32420493238d08fa77d2b0e
username: fafb
key_value_pairs:
  {"name": "BiITe_Dy_ads3", "host": "BiITe", "dopant": "Dy", "site": "ads3", "depth": -2.303870732470724, "conv1": 0.15325, "conv2": 0.785995, "en1": -91.04594407, "en2": -93.09871529, "defecttype": "adsorbate", "extension_factor": 0.9684067345704416, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -1, "converged": false}


unique_id: e9731db947781c49c0ee3f5a0981397b
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Rb_ads2", "host": "Nb4C3", "dopant": "Rb", "site": "ads2", "depth": 1.8950124737569745, "conv1": -0.00116854, "conv2": -8.15638e-05, "en1": -1127.11737412, "en2": -1127.11466143, "defecttype": "adsorbate", "extension_factor": 1.0066494002464517, "supercell": 441, "dopant_chemical_potential": -0.933634225, "eform": -0.98305982500016, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: a649b60be0b199233f8b43d6bb73296e
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Rb_int0", "host": "Ti2CO2", "dopant": "Rb", "site": "int0", "depth": -0.21084810395688702, "conv1": -0.00317621, "conv2": -0.00389134, "en1": -711.90962263, "en2": -712.09185382, "defecttype": "interstitial", "extension_factor": 1.4388172152052172, "supercell": 441, "dopant_chemical_potential": -0.933634225, "eform": -165.21291106499996, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 5465efc5a1eb95269d9d6a43cd44aea9
username: fafb
key_value_pairs:
  {"name": "C2H2_Rb_int2", "host": "C2H2", "dopant": "Rb", "site": "int2", "depth": 2.0502769119478113, "conv1": 0.248875, "conv2": -0.940962, "en1": -391.74910933, "en2": -392.00301004, "defecttype": "adsorbate", "extension_factor": 2.6247198922843946, "supercell": 441, "dopant_chemical_potential": -0.933634225, "eform": 18.051807885000024, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: f4436e429f796084e1c02d5d45e8aed4
username: fafb
key_value_pairs:
  {"name": "As2_Sm_ads1", "host": "As2", "dopant": "Sm", "site": "ads1", "depth": 3.1347820853309063, "conv1": -0.00709239, "conv2": -0.0112803, "en1": -83.35563486, "en2": -83.67397207, "defecttype": "adsorbate", "extension_factor": 0.7924851140080257, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 73418c94e74dbedb3bfefb2335559f0a
username: fafb
key_value_pairs:
  {"name": "BiITe_Hg_ads4", "host": "BiITe", "dopant": "Hg", "site": "ads4", "depth": -1.6917341066869702, "conv1": -0.127395, "conv2": 0.314071, "en1": -88.01703166, "en2": -88.12994054, "defecttype": "adsorbate", "extension_factor": 1.001165212377061, "supercell": 331, "dopant_chemical_potential": -0.183595435, "eform": -0.380652745000007, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": -2, "converged": false}


unique_id: b68a501bad7731ec76db2b58b9c8f8e7
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Pb_int2", "host": "Bi2I6", "dopant": "Pb", "site": "int2", "depth": -0.16006855364356104, "conv1": -1.16421, "conv2": -2.77032, "en1": -93.00064255, "en2": -93.41266138, "defecttype": "interstitial", "extension_factor": 1.1353897650646692, "supercell": 221, "dopant_chemical_potential": -3.554778985, "eform": -6.449749734999997, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -4, "converged": false}


unique_id: 648ecfc6050a78e2f7c4cd026ef74674
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Te_ads1", "host": "Nb2CO2", "dopant": "Te", "site": "ads1", "depth": 1.9713769014785911, "conv1": -0.00169038, "conv2": -0.000250205, "en1": -768.55439119, "en2": -768.57634505, "defecttype": "adsorbate", "extension_factor": 1.0728176500590756, "supercell": 441, "dopant_chemical_potential": -3.14365439, "eform": 2.297310009999995, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 1182161a730dc84e101f558d09a2fcf9
username: fafb
key_value_pairs:
  {"name": "C2H2_F_ads1", "host": "C2H2", "dopant": "F", "site": "ads1", "depth": 2.2223126499278045, "conv1": -0.0108182, "conv2": 0.0738079, "en1": -356.18493116, "en2": -411.15698902, "defecttype": "adsorbate", "extension_factor": 1.642685405279702, "supercell": 441, "dopant_chemical_potential": -1.8299670325, "eform": -0.2058382875000086, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 3da63eb3b69b3bc5ffa48a3c80f43852
username: fafb
key_value_pairs:
  {"name": "As2_S_ads0", "host": "As2", "dopant": "S", "site": "ads0", "depth": 3.034422818835885, "conv1": 0.00119249, "conv2": -0.000144929, "en1": -83.67193774, "en2": -83.74909219, "defecttype": "adsorbate", "extension_factor": 0.8403508508154841, "supercell": 331, "dopant_chemical_potential": -3.50545684, "eform": -0.6218319699999961, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: d4f44a329b9d01f6adaf9f8d07d14ad1
username: fafb
key_value_pairs:
  {"name": "As2_Na_ads2", "host": "As2", "dopant": "Na", "site": "ads2", "depth": 3.9805728146970085, "conv1": -0.000859013, "conv2": -0.002694, "en1": -81.17879022, "en2": -81.18851654, "defecttype": "adsorbate", "extension_factor": 1.0313800853659003, "supercell": 331, "dopant_chemical_potential": -1.3120441066666666, "eform": -0.2546690533333253, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": -1, "converged": true}


unique_id: b2f2b3d40f4155274b1d7c62006050c2
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Lu_ads2", "host": "Nb2CO2", "dopant": "Lu", "site": "ads2", "depth": 1.4671817571642083, "conv1": -0.00284422, "conv2": -5.08739e-05, "en1": -773.78645334, "en2": -773.79286881, "defecttype": "adsorbate", "extension_factor": 0.912800703058508, "supercell": 441, "dopant_chemical_potential": -4.452474715, "eform": -1.6103934249999776, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: e4eb91115d982dc2b96ba70ecffd20ad
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Os_int2", "host": "Bi2I6", "dopant": "Os", "site": "int2", "depth": -0.21396899911172088, "conv1": 0.0280449, "conv2": -0.168591, "en1": -93.50194631, "en2": -93.07671841, "defecttype": "interstitial", "extension_factor": 1.038080736509972, "supercell": 221, "dopant_chemical_potential": -11.25578988, "eform": 1.5872041300000088, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 4, "converged": true}


unique_id: c7479fe4134151d178036e60df2b5e7e
username: fafb
key_value_pairs:
  {"name": "As2_La_int1", "host": "As2", "dopant": "La", "site": "int1", "depth": 0.002692278193090311, "conv1": -0.00838943, "conv2": -0.0002486409999999, "en1": -80.87607690000002, "en2": -80.88914911, "defecttype": "interstitial", "extension_factor": 1.2964343849725797, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: a0c46781348a4953a0194d2c029c9df2
username: fafb
key_value_pairs:
  {"name": "As2_Si_ads2", "host": "As2", "dopant": "Si", "site": "ads2", "depth": 2.144904031437734, "conv1": -0.0177502, "conv2": -9.56529e-05, "en1": -83.68721239, "en2": -83.86833283, "defecttype": "adsorbate", "extension_factor": 1.2402828227949851, "supercell": 331, "dopant_chemical_potential": -5.420370725, "eform": 1.173841275000003, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 22035934c02ee8866d4a587dc0d744a1
username: fafb
key_value_pairs:
  {"name": "C3Nb4_B_ads1", "host": "Nb4C3", "dopant": "B", "site": "ads1", "depth": 1.3932095808363645, "conv1": -0.0037308, "conv2": -9.50775e-05, "en1": -1130.32528073, "en2": -1130.32366996, "defecttype": "adsorbate", "extension_factor": 0.9546675175864572, "supercell": 441, "dopant_chemical_potential": -6.7059564875, "eform": 1.5802539074999482, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 7d25b99332e4d2e9c2f128c0175f3aa9
username: fafb
key_value_pairs:
  {"name": "BiITe_Ca_int3", "host": "BiITe", "dopant": "Ca", "site": "int3", "depth": 0.5294832402710514, "conv1": 0.5172720000000001, "conv2": 1.01239, "en1": -92.67531748, "en2": -93.06654218, "defecttype": "interstitial", "extension_factor": 1.065094500197046, "supercell": 331, "dopant_chemical_potential": -1.9296010675, "eform": -3.571248752499999, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 9a9a5945ebcc05caf8767c91a903e60a
username: fafb
key_value_pairs:
  {"name": "As2_N_int0", "host": "As2", "dopant": "N", "site": "int0", "depth": 0.006738675546370953, "conv1": -0.104493, "conv2": -0.062582, "en1": -81.38099971, "en2": -82.92412198, "defecttype": "interstitial", "extension_factor": 3.5879520924038832, "supercell": 331, "dopant_chemical_potential": -8.34141351, "eform": 5.039094910000007, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 6dbb56008aedfb355930eaa695801823
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ho_ads1", "host": "Bi2I6", "dopant": "Ho", "site": "ads1", "depth": 1.6210821300296268, "conv1": -0.996085, "conv2": -0.573687, "en1": -88.94878089, "en2": -89.96897383, "defecttype": "adsorbate", "extension_factor": 0.9307601780689004, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: c8f3bd71afef29ef3b391fc91bc549a0
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Mn_int1", "host": "Bi2I6", "dopant": "Mn", "site": "int1", "depth": -0.05931472295111722, "conv1": -0.702291, "conv2": -0.360739, "en1": -94.40225516, "en2": -94.82223244, "defecttype": "interstitial", "extension_factor": 1.1280328068846917, "supercell": 221, "dopant_chemical_potential": -8.9133661725, "eform": -2.500733607499986, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 4, "converged": false}


unique_id: 87d961a138ea4f66721aacca035512ca
username: fafb
key_value_pairs:
  {"name": "CMo2O2_O_ads0", "host": "Mo2CO2", "dopant": "O", "site": "ads0", "depth": 0.5644722464997295, "conv1": 0.0110637999999999, "conv2": -0.00475779, "en1": -732.21708855, "en2": -732.20218843, "defecttype": "interstitial", "extension_factor": 1.0329530757289505, "supercell": 441, "dopant_chemical_potential": -4.953416425, "eform": 2.0736583350000046, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 7ed7aff57c7c0d9e71d57c7965bc72fd
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ti_int1", "host": "Bi2I6", "dopant": "Ti", "site": "int1", "depth": 0.022955303537964315, "conv1": 0.000701551, "conv2": 0.00260381, "en1": -88.53752693, "en2": -88.68201491, "defecttype": "interstitial", "extension_factor": 1.194051702223663, "supercell": 221, "dopant_chemical_potential": -7.834724325, "eform": 2.560842075, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 2, "converged": true}


unique_id: eb2c978ee227854a776c2a1653790106
username: fafb
key_value_pairs:
  {"name": "C2H2_C_ads0", "host": "C2H2", "dopant": "C", "site": "ads0", "depth": 0.392547520057757, "conv1": -0.00199738, "conv2": -4.25183e-05, "en1": -411.20912948, "en2": -411.21709942, "defecttype": "interstitial", "extension_factor": 1.067155847032046, "supercell": 441, "dopant_chemical_potential": -9.2282470075, "eform": 7.132331287500008, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 154a9c6572c3e6f94db9a1c64eb96cf2
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Pr_int0", "host": "Nb2CO2", "dopant": "Pr", "site": "int0", "depth": 0.05973349273087783, "conv1": 0.0987948, "conv2": -0.133474, "en1": -749.9816952000001, "en2": -750.00534066, "defecttype": "interstitial", "extension_factor": 3.1029996360143035, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": -11, "converged": false}


unique_id: cf20ba2efd17fb406bed6537695ad79f
username: fafb
key_value_pairs:
  {"name": "C3Nb4_La_ads0", "host": "Nb4C3", "dopant": "La", "site": "ads0", "depth": 1.6841465329491374, "conv1": -0.0205293, "conv2": -4.8870200000000005e-05, "en1": -1130.25408906, "en2": -1130.2697561, "defecttype": "adsorbate", "extension_factor": 0.8985615310549465, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: ba53f71ad8af2069ddc6a611bbf5b802
username: fafb
key_value_pairs:
  {"name": "Bi2I6_B_int4", "host": "Bi2I6", "dopant": "B", "site": "int4", "depth": -0.0031824109861129752, "conv1": 0.589178, "conv2": 0.132422, "en1": -87.10526842, "en2": -87.81399756, "defecttype": "interstitial", "extension_factor": 1.020833819641227, "supercell": 221, "dopant_chemical_potential": -6.7059564875, "eform": 2.3000915875000025, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 33427d15532dfdb3f2bd63f59f17879a
username: fafb
key_value_pairs:
  {"name": "CMo2O2_La_int0", "host": "Mo2CO2", "dopant": "La", "site": "int0", "depth": -0.02765184944822257, "conv1": -0.068134, "conv2": -0.0732273, "en1": -721.93735441, "en2": -722.29136496, "defecttype": "interstitial", "extension_factor": 3.4804561249635304, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": -10, "converged": false}


unique_id: a7e5884c9be42c9ce1315cb8ee9d6646
username: fafb
key_value_pairs:
  {"name": "C2H2_La_int0", "host": "C2H2", "dopant": "La", "site": "int0", "depth": -0.013963596945876884, "conv1": 5.16253, "conv2": -0.268283, "en1": -332.80994244, "en2": -369.27253256, "defecttype": "interstitial", "extension_factor": 1.8354010438755013, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: ece46f431996fa4ec57f2a0831466cd6
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Si_ads1", "host": "Ti2CO2", "dopant": "Si", "site": "ads1", "depth": 1.483845291294048, "conv1": -0.00417854, "conv2": -0.00116926, "en1": -724.2326039, "en2": -724.26382492, "defecttype": "adsorbate", "extension_factor": 0.9603264468301992, "supercell": 441, "dopant_chemical_potential": -5.420370725, "eform": -172.89814566500004, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: f63d1c7bb2086e9ad54d8f5d79c375f7
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Xe_ads2", "host": "Nb4C3", "dopant": "Xe", "site": "ads2", "depth": 1.9537024302392538, "conv1": -0.00271958, "conv2": 0.000153629, "en1": -1125.18465399, "en2": -1125.19152056, "defecttype": "adsorbate", "extension_factor": 1.108941782992375, "supercell": 441, "dopant_chemical_potential": -0.04017684, "eform": 0.0466236599998373, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: a6903db6b44b3c4d9f15733642f362c0
username: fafb
key_value_pairs:
  {"name": "C2H2_Xe_int2", "host": "C2H2", "dopant": "Xe", "site": "int2", "depth": 2.775005855483771, "conv1": -0.179062, "conv2": -1.06214, "en1": -371.98232605, "en2": -379.85701352, "defecttype": "adsorbate", "extension_factor": 4.271193487860423, "supercell": 441, "dopant_chemical_potential": -0.04017684, "eform": 29.30434702000001, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 32c300a30b701bb00341c35dad7cb8aa
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Xe_int0", "host": "Ti2CO2", "dopant": "Xe", "site": "int0", "depth": 0.3049265326946527, "conv1": 0.4631659999999999, "conv2": -0.015984, "en1": -695.23941966, "en2": -695.27060424, "defecttype": "interstitial", "extension_factor": 2.3053682058292337, "supercell": 441, "dopant_chemical_potential": -0.04017684, "eform": -149.28511887, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 8, "converged": false}


unique_id: be4c71628a786c5f224760cd4e1491f7
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Na_ads1", "host": "Ti2CO2", "dopant": "Na", "site": "ads1", "depth": 1.7680565399486439, "conv1": -0.00325779, "conv2": 0.00332471, "en1": -722.01515101, "en2": -722.04604287, "defecttype": "adsorbate", "extension_factor": 0.9399980421407236, "supercell": 441, "dopant_chemical_potential": -1.3120441066666666, "eform": -174.78869023333326, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: dd56e79fef79ac933c1667d159ea74e9
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Mo_int3", "host": "Bi2I6", "dopant": "Mo", "site": "int3", "depth": 0.4539765128568432, "conv1": 0.649442, "conv2": -0.8702850000000001, "en1": -95.22051105, "en2": -97.50195724, "defecttype": "interstitial", "extension_factor": 1.0608620410842815, "supercell": 221, "dopant_chemical_potential": -10.90733766, "eform": -3.186486919999989, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 3b5353190e69d0820e3d72b3eca2bd70
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Li_int0", "host": "Nb2CO2", "dopant": "Li", "site": "int0", "depth": 6.8692341875453e-05, "conv1": -0.00402429, "conv2": -0.000136672, "en1": -764.43018693, "en2": -764.4297071000001, "defecttype": "interstitial", "extension_factor": 1.0812540224157845, "supercell": 441, "dopant_chemical_potential": -1.90645214, "eform": 5.206745710000008, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: e8f750b3fa85883ff622b9e9e4f0d6d7
username: fafb
key_value_pairs:
  {"name": "CMo2O2_I_ads1", "host": "Mo2CO2", "dopant": "I", "site": "ads1", "depth": 1.9699529557340114, "conv1": 0.000204824, "conv2": 0.00152013, "en1": -729.70660095, "en2": -729.6512096, "defecttype": "adsorbate", "extension_factor": 1.105296908101676, "supercell": 441, "dopant_chemical_potential": -1.522929255, "eform": 1.194149994999967, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 5dc96e8ca0a8d74ed8772a41e6678276
username: fafb
key_value_pairs:
  {"name": "As2_Fe_int1", "host": "As2", "dopant": "Fe", "site": "int1", "depth": 1.4793294887861756e-05, "conv1": -0.00130963, "conv2": 3.63127e-05, "en1": -85.83899341, "en2": -85.89575907, "defecttype": "interstitial", "extension_factor": 1.1325606910297192, "supercell": 331, "dopant_chemical_potential": -8.24112909, "eform": 1.9671734000000047, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: e91dcfaedd210d47d955072d9d23c817
username: fafb
key_value_pairs:
  {"name": "As2_Cd_ads1", "host": "As2", "dopant": "Cd", "site": "ads1", "depth": 3.9794872997890436, "conv1": -0.00394186, "conv2": 0.0195964, "en1": -79.88312389, "en2": -79.8658125, "defecttype": "adsorbate", "extension_factor": 1.0791659453729658, "supercell": 331, "dopant_chemical_potential": -0.76510757, "eform": 0.5210984499999988, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 1239e045a7996a6c0f05771499e3bc80
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Sn_int3", "host": "Bi2I6", "dopant": "Sn", "site": "int3", "depth": 0.46811820988349817, "conv1": 1.76436, "conv2": 0.316101, "en1": -90.64926036, "en2": -90.58059977, "defecttype": "interstitial", "extension_factor": 1.086151575969429, "supercell": 221, "dopant_chemical_potential": -3.846099155, "eform": -3.326367955, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 54c91661066ba0421be32803b542db9d
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Ce_int1", "host": "Bi2I6", "dopant": "Ce", "site": "int1", "depth": 0.08401356159147177, "conv1": 0.0913031999999999, "conv2": -0.117665, "en1": -89.25492869, "en2": -89.42755586, "defecttype": "interstitial", "extension_factor": 1.284505059121509, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 2, "converged": false}


unique_id: d7641eff92a366a30c3604b4f8bf7782
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Dy_ads2", "host": "Bi2I6", "dopant": "Dy", "site": "ads2", "depth": 1.7089066796847192, "conv1": 0.853641, "conv2": 0.69918, "en1": -94.07395145, "en2": -94.00193137, "defecttype": "adsorbate", "extension_factor": 0.9465723558199096, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 591a745cce023327e09740160c4dff0c
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Y_int0", "host": "Nb4C3", "dopant": "Y", "site": "int0", "depth": 0.0010566394493087734, "conv1": -0.0279098999999999, "conv2": -4.04586e-05, "en1": -1116.8721226, "en2": -1116.88533176, "defecttype": "interstitial", "extension_factor": 1.53176537874463, "supercell": 441, "dopant_chemical_potential": -6.42870606, "eform": 14.741341679999811, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 1e06df3cff6d57e3c362ad05a31b229b
username: fafb
key_value_pairs:
  {"name": "C2H2_Sr_int2", "host": "C2H2", "dopant": "Sr", "site": "int2", "depth": 2.0322325218009225, "conv1": -0.4734109999999999, "conv2": 0.0986927, "en1": -391.09792167, "en2": -391.50000228, "defecttype": "adsorbate", "extension_factor": 2.8712333090284194, "supercell": 441, "dopant_chemical_potential": -1.6408387475, "eform": 19.262020167500022, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 93d0e6745d2be0ab0d0dcf12bf94785c
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Sr_int0", "host": "Ti2CO2", "dopant": "Sr", "site": "int0", "depth": -0.05862292239356186, "conv1": 0.0445151, "conv2": -0.112399, "en1": -712.99412559, "en2": -714.66307416, "defecttype": "interstitial", "extension_factor": 1.4477437858185969, "supercell": 441, "dopant_chemical_potential": -1.6408387475, "eform": -167.07692688249992, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 9a070a4f12521fcca69e8291495797dc
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Cl_ads0", "host": "Nb2CO2", "dopant": "Cl", "site": "ads0", "depth": 2.0798772689401583, "conv1": 0.0008731339999999, "conv2": -0.8335379999999999, "en1": -767.69046671, "en2": -768.37001143, "defecttype": "adsorbate", "extension_factor": 1.0326775186866937, "supercell": 441, "dopant_chemical_potential": -1.84984151, "eform": 1.2098307500000045, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: c0a35daedfc7cb667923c0ae26fd9252
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Sr_ads2", "host": "Nb4C3", "dopant": "Sr", "site": "ads2", "depth": 1.7490854786507128, "conv1": -0.00308435, "conv2": -9.04088e-05, "en1": -1127.35256774, "en2": -1127.35333556, "defecttype": "adsorbate", "extension_factor": 0.9710782225552188, "supercell": 441, "dopant_chemical_potential": -1.6408387475, "eform": -0.5145294325000961, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: be62091d720f1acaf223fa993e6750f9
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Fe_ads0", "host": "Nb4C3", "dopant": "Fe", "site": "ads0", "depth": 1.6127081200005156, "conv1": -0.00322821, "conv2": -0.000595649, "en1": -1131.18251894, "en2": -1131.17985908, "defecttype": "adsorbate", "extension_factor": 0.9364312316449308, "supercell": 441, "dopant_chemical_potential": -8.24112909, "eform": 2.2592373899999942, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 10, "converged": true}


unique_id: 943ff5182c614cd1df2ba1c1b228a16b
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Cd_ads0", "host": "Mo2CO2", "dopant": "Cd", "site": "ads0", "depth": 2.0432426352792517, "conv1": -0.000237809, "conv2": -0.001939, "en1": -729.52490628, "en2": -729.52704467, "defecttype": "adsorbate", "extension_factor": 1.0581711379162209, "supercell": 441, "dopant_chemical_potential": -0.76510757, "eform": 0.5604932399999732, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: a30512da706e31822a236c5a2756c100
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Cd_int0", "host": "Nb4C3", "dopant": "Cd", "site": "int0", "depth": 0.00018764840637650908, "conv1": -0.161434, "conv2": -0.154933, "en1": -1103.92907485, "en2": -1104.42074178, "defecttype": "interstitial", "extension_factor": 1.549165242093368, "supercell": 441, "dopant_chemical_potential": -0.76510757, "eform": 21.54233316999984, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": -5, "converged": false}


unique_id: b288f6ae12a993d9a55cac44dc04c915
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Fe_int0", "host": "Mo2CO2", "dopant": "Fe", "site": "int0", "depth": 0.1531766540354699, "conv1": -0.0197897, "conv2": 0.0114047, "en1": -726.35242096, "en2": -726.29488976, "defecttype": "interstitial", "extension_factor": 2.314203301892876, "supercell": 441, "dopant_chemical_potential": -8.24112909, "eform": 11.268669669999936, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 12, "converged": true}


unique_id: f97a87e11ba5911e62f3f91a04b4b1ed
username: fafb
key_value_pairs:
  {"name": "C2H2_Fe_int0", "host": "C2H2", "dopant": "Fe", "site": "int0", "depth": -0.4614275395861552, "conv1": -0.277353, "conv2": 0.0506754, "en1": -406.86095162, "en2": -408.5753089, "defecttype": "interstitial", "extension_factor": 1.150886401394991, "supercell": 441, "dopant_chemical_potential": -8.24112909, "eform": 8.787003890000035, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: beadd6018dd52bbd29ae1ea8bf61164e
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Cd_ads2", "host": "Ti2CO2", "dopant": "Cd", "site": "ads2", "depth": 1.7323353718654149, "conv1": 0.00029195, "conv2": -0.000626163, "en1": -719.08648134, "en2": -719.18661049, "defecttype": "adsorbate", "extension_factor": 1.1183037576183663, "supercell": 441, "dopant_chemical_potential": -0.76510757, "eform": -172.47619439, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 3d8652cacafd66dd8517a3a987551f40
username: fafb
key_value_pairs:
  {"name": "C2H2_Cd_ads0", "host": "C2H2", "dopant": "Cd", "site": "ads0", "depth": 2.8951033951113376, "conv1": -0.00135257, "conv2": 0.0014529999999999, "en1": -409.12075306, "en2": -409.07702749, "defecttype": "adsorbate", "extension_factor": 1.185588477803342, "supercell": 441, "dopant_chemical_potential": -0.76510757, "eform": 0.8092637800000396, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: fad517dd7e07eca18fa8eee802c56b54
username: fafb
key_value_pairs:
  {"name": "BiITe_Zr_ads5", "host": "BiITe", "dopant": "Zr", "site": "ads5", "depth": -1.6080295962950775, "conv1": 0.96506, "conv2": 0.949202, "en1": -98.92179321, "en2": -99.20339659, "defecttype": "adsorbate", "extension_factor": 0.9826873848126756, "supercell": 331, "dopant_chemical_potential": -8.521698665, "eform": -3.1160055649999965, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: ade948b6c891828fdc27d138b88fa227
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Al_int0", "host": "Nb2CO2", "dopant": "Al", "site": "int0", "depth": 0.0011772394202361118, "conv1": -0.00928139, "conv2": -0.00020648, "en1": -762.76194615, "en2": -762.78276974, "defecttype": "interstitial", "extension_factor": 1.340078034837685, "supercell": 441, "dopant_chemical_potential": -3.7374191225, "eform": 8.684650052499933, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 4efa7cb21495addc1ba09f8722b89e90
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Fe_ads0", "host": "Bi2I6", "dopant": "Fe", "site": "ads0", "depth": 2.2572932927682614, "conv1": 0.226805, "conv2": -0.401416, "en1": -89.23478632, "en2": -89.31569573, "defecttype": "adsorbate", "extension_factor": 0.979220944781826, "supercell": 221, "dopant_chemical_potential": -8.24112909, "eform": 2.333566020000005, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -6, "converged": false}


unique_id: 1b021413ae00b876d9ed79fe9ca1e7a1
username: fafb
key_value_pairs:
  {"name": "As2_Sn_ads2", "host": "As2", "dopant": "Sn", "site": "ads2", "depth": 3.2778502640206653, "conv1": -0.0024976, "conv2": 4.25531e-05, "en1": -82.73644245, "en2": -82.89562792, "defecttype": "adsorbate", "extension_factor": 1.0990594716459907, "supercell": 331, "dopant_chemical_potential": -3.846099155, "eform": 0.5722746150000075, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 540fcc2cb1bb081f03a8c14718485685
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Mg_int4", "host": "Bi2I6", "dopant": "Mg", "site": "int4", "depth": -0.006000858597707108, "conv1": 0.00130519, "conv2": 0.163926, "en1": -89.73158309, "en2": -89.16559394, "defecttype": "interstitial", "extension_factor": 1.0262839798794208, "supercell": 221, "dopant_chemical_potential": -1.502700195, "eform": -4.254761084999987, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": true}


unique_id: c43ffd55c59acd9746ead62fb817ab59
username: fafb
key_value_pairs:
  {"name": "CNb2O2_In_ads2", "host": "Nb2CO2", "dopant": "In", "site": "ads2", "depth": 1.8168058191474863, "conv1": 4.76622, "conv2": 0.75129, "en1": -772.08897712, "en2": -771.22919456, "defecttype": "adsorbate", "extension_factor": 1.094042547787267, "supercell": 441, "dopant_chemical_potential": -2.5362335, "eform": -0.9629603900000152, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 3c15c0406414692f9c63fea5317e9ab9
username: fafb
key_value_pairs:
  {"name": "As2_Ce_ads0", "host": "As2", "dopant": "Ce", "site": "ads0", "depth": 5.31667691744961, "conv1": 0.09754, "conv2": 0.258251, "en1": -82.67912681, "en2": -82.88826368, "defecttype": "adsorbate", "extension_factor": 0.9515884483464412, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 6d87a86db8bf6a159027413cd386d8a9
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Sr_ads2", "host": "Bi2I6", "dopant": "Sr", "site": "ads2", "depth": 1.9109047943095419, "conv1": -0.369884, "conv2": 0.39504, "en1": -90.60676845, "en2": -90.03411598, "defecttype": "adsorbate", "extension_factor": 0.976850622188036, "supercell": 221, "dopant_chemical_potential": -1.6408387475, "eform": -4.985144572499988, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 56535f49ca9564a7db6fc9e4c5863f61
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Dy_ads2", "host": "Nb4C3", "dopant": "Dy", "site": "ads2", "depth": 1.6394616083001157, "conv1": -0.00158129, "conv2": -8.21785e-05, "en1": -1129.3315334, "en2": -1129.33641552, "defecttype": "adsorbate", "extension_factor": 0.9452376034474153, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 9, "converged": true}


unique_id: f2219d1f78abd78b679c23ba04900683
username: fafb
key_value_pairs:
  {"name": "BiITe_Rb_ads3", "host": "BiITe", "dopant": "Rb", "site": "ads3", "depth": -2.7761860978114012, "conv1": -0.2929989999999999, "conv2": 0.455186, "en1": -91.17528016, "en2": -91.14756417, "defecttype": "adsorbate", "extension_factor": 0.9987366760874088, "supercell": 331, "dopant_chemical_potential": -0.933634225, "eform": -2.6482375849999955, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 8885cb054c3b2aa2e13a5d78ff54aafe
username: fafb
key_value_pairs:
  {"name": "C2H2_Dy_int2", "host": "C2H2", "dopant": "Dy", "site": "int2", "depth": 2.200298800866619, "conv1": -0.681067, "conv2": -0.0822131, "en1": -384.47377433, "en2": -387.80775546, "defecttype": "adsorbate", "extension_factor": 3.0392588223069863, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 7, "converged": false}


unique_id: fa0a21ae4e31d1db0c88ed7897131436
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Dy_int0", "host": "Ti2CO2", "dopant": "Dy", "site": "int0", "depth": 0.00581862497775414, "conv1": -0.0170912, "conv2": -0.00127345, "en1": -718.61754417, "en2": -718.6880615, "defecttype": "interstitial", "extension_factor": 1.4424658479139207, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 3, "converged": true}


