# systems

unique_id: 50226fd3bb0c93164b2ac33fe0afbf2b
username: fafb
key_value_pairs:
  {"name": "Si2_Eu_ads2", "host": "Si2", "dopant": "Eu", "site": "ads2", "depth": 7.839719580147954, "conv1": -0.00355982, "conv2": -0.0487056, "en1": -85.70525791, "en2": -85.80305441, "defecttype": "adsorbate", "extension_factor": 0.9324017245239212, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 45cbd9ec4988b6e8ec711efcc5bb7f66
username: fafb
key_value_pairs:
  {"name": "Si2_Bi_int1", "host": "Si2", "dopant": "Bi", "site": "int1", "depth": -0.037870116993620404, "conv1": -0.579737, "conv2": 0.368004, "en1": -80.63278233, "en2": -80.13978320000001, "defecttype": "interstitial", "extension_factor": 1.764422707555677, "supercell": 331, "dopant_chemical_potential": -3.8828783716666666, "eform": 6.198254841666671, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": -2, "converged": false}


unique_id: e2469ce298b9d99e4a20ed3103bbadb0
username: fafb
key_value_pairs:
  {"name": "Te4W2_V_ads2", "host": "W2Te4", "dopant": "V", "site": "ads2", "depth": 1.5734289839057651, "conv1": -0.0234272999999999, "conv2": -0.000747246, "en1": -358.07625705, "en2": -358.34136984, "defecttype": "adsorbate", "extension_factor": 0.9175901388306243, "supercell": 331, "dopant_chemical_potential": -8.99443121, "eform": 3.036535189999978, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": -3, "converged": true}


unique_id: 9daf8d284562af7adce6bc701c1e7abc
username: fafb
key_value_pairs:
  {"name": "Se4W2_Pt_ads1", "host": "W2Se4", "dopant": "Pt", "site": "ads1", "depth": 1.876307393106775, "conv1": -0.00481203, "conv2": 0.00736198, "en1": -686.75485585, "en2": -686.76518717, "defecttype": "adsorbate", "extension_factor": 0.9535671321324032, "supercell": 441, "dopant_chemical_potential": -6.1156370275, "eform": 3.224863967499985, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 12f72e7728ec68df43944c09380f44df
username: fafb
key_value_pairs:
  {"name": "Sn2_Ta_ads0", "host": "Sn2", "dopant": "Ta", "site": "ads0", "depth": 6.040585452335537, "conv1": -6.56505e-05, "conv2": -0.00282302, "en1": -63.25196557, "en2": -63.25091859, "defecttype": "adsorbate", "extension_factor": 0.9474948434554312, "supercell": 331, "dopant_chemical_potential": -11.81970551, "eform": 6.217052230000002, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 3f38c46beedb782aeb14b1b2544a7953
username: fafb
key_value_pairs:
  {"name": "Te4W2_Na_ads0", "host": "W2Te4", "dopant": "Na", "site": "ads0", "depth": 2.442900453361411, "conv1": -0.238417, "conv2": 0.00879473, "en1": -353.59350231, "en2": -353.18088851, "defecttype": "adsorbate", "extension_factor": 0.9899704589679368, "supercell": 331, "dopant_chemical_potential": -1.3120441066666666, "eform": 0.5146294166666843, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": -1, "converged": false}


unique_id: 4729cae61fb62589102fe6afd572205a
username: fafb
key_value_pairs:
  {"name": "Sn2_Gd_ads1", "host": "Sn2", "dopant": "Gd", "site": "ads1", "depth": 3.5164176581379794, "conv1": -0.00256078, "conv2": -0.0112966, "en1": -62.02637615, "en2": -62.01865572, "defecttype": "adsorbate", "extension_factor": 0.8547772757224414, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 410fab5b8a21a923d3c88e6fce8c90ef
username: fafb
key_value_pairs:
  {"name": "Sn2_Be_int1", "host": "Sn2", "dopant": "Be", "site": "int1", "depth": -0.00042008922466855677, "conv1": -0.00300112, "conv2": 0.00181056, "en1": -59.76022689, "en2": -59.80057176, "defecttype": "interstitial", "extension_factor": 1.0357041348267404, "supercell": 331, "dopant_chemical_potential": -3.758531975, "eform": 1.6062255250000024, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: c83663044dc3b4996d599bae078a5549
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Mo_int2", "host": "ZrSe2", "dopant": "Mo", "site": "int2", "depth": 0.8267137454827187, "conv1": -0.0243215, "conv2": -0.00740073, "en1": -182.81594006, "en2": -182.94587504, "defecttype": "interstitial", "extension_factor": 1.0620901405473215, "supercell": 331, "dopant_chemical_potential": -10.90733766, "eform": 2.013463509999984, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: e1c24b224164705b86bc4546cc64bb5e
username: fafb
key_value_pairs:
  {"name": "Sn2_Al_int1", "host": "Sn2", "dopant": "Al", "site": "int1", "depth": 0.0002808692222039523, "conv1": -0.00120147, "conv2": -0.0009226, "en1": -60.55450004, "en2": -60.54634870000001, "defecttype": "interstitial", "extension_factor": 1.0859924862466577, "supercell": 331, "dopant_chemical_potential": -3.7374191225, "eform": 0.8393357324999964, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 523d3917db0e6c6ba805b4387893a101
username: fafb
key_value_pairs:
  {"name": "Te4W2_Os_int3", "host": "W2Te4", "dopant": "Os", "site": "int3", "depth": -0.4169777175100813, "conv1": -0.100978, "conv2": -0.012348, "en1": -356.87601516, "en2": -356.79732905, "defecttype": "interstitial", "extension_factor": 1.5326103076951274, "supercell": 331, "dopant_chemical_potential": -11.25578988, "eform": 6.841934650000032, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": -2, "converged": false}


unique_id: 5c0d4910c7faa9aa0e93997e25bca613
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ho_ads0", "host": "W2Te4", "dopant": "Ho", "site": "ads0", "depth": 2.46334239069397, "conv1": -0.00472762, "conv2": -0.000196857, "en1": -353.4384117, "en2": -353.45600681, "defecttype": "adsorbate", "extension_factor": 0.9720794261700152, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: ce2b8e3d0578d19b3793aa5fd5c702ef
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Sn_int2", "host": "ZrSe2", "dopant": "Sn", "site": "int2", "depth": 1.3017628468221274, "conv1": -0.0341139, "conv2": 0.0100965, "en1": -175.08714236, "en2": -175.16414119, "defecttype": "interstitial", "extension_factor": 1.1153733080282908, "supercell": 331, "dopant_chemical_potential": -3.846099155, "eform": 2.7339588549999787, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: cb79fa4f683be173bd1ef1d442b4081a
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ce_int0", "host": "ZrSe2", "dopant": "Ce", "site": "int0", "depth": -0.01648316673832783, "conv1": -0.0126322, "conv2": -0.00402765, "en1": -178.70217109, "en2": -178.70703109, "defecttype": "interstitial", "extension_factor": 1.415121140143864, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 8175f01bcff518e6f0b700fabe189f2d
username: fafb
key_value_pairs:
  {"name": "Se4W2_Gd_int3", "host": "W2Se4", "dopant": "Gd", "site": "int3", "depth": 1.3758506125207397, "conv1": -0.0424443, "conv2": -0.00260041, "en1": -681.64197764, "en2": -681.98807845, "defecttype": "adsorbate", "extension_factor": 1.4918093228699996, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: a9444d00fadcbded4a912aa3381ac239
username: fafb
key_value_pairs:
  {"name": "Si2_Er_ads1", "host": "Si2", "dopant": "Er", "site": "ads1", "depth": 5.389158173055507, "conv1": -0.0187185, "conv2": 0.00333943, "en1": -86.54927828, "en2": -86.472475, "defecttype": "adsorbate", "extension_factor": 0.9319409164795468, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: a96078b6bf05a0335d40d00543b27ca0
username: fafb
key_value_pairs:
  {"name": "Si2_Pd_ads1", "host": "Si2", "dopant": "Pd", "site": "ads1", "depth": 6.154593787305429, "conv1": -0.00348639, "conv2": 0.0123275, "en1": -87.65903578, "en2": -87.74961884, "defecttype": "adsorbate", "extension_factor": 0.9348513427379694, "supercell": 331, "dopant_chemical_potential": -5.223210975, "eform": -0.0712481949999963, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: b403baab0e5d1ef602296a2e21c143d9
username: fafb
key_value_pairs:
  {"name": "Si2_Br_ads0", "host": "Si2", "dopant": "Br", "site": "ads0", "depth": 7.339294979793181, "conv1": -0.00283985, "conv2": 0.0191351, "en1": -85.61435072, "en2": -85.62525285, "defecttype": "adsorbate", "extension_factor": 1.04867129977811, "supercell": 331, "dopant_chemical_potential": -1.64240752625, "eform": -1.5276856537499952, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: ead2d21929358881cd4c752ca38440f8
username: fafb
key_value_pairs:
  {"name": "Se4W2_V_int3", "host": "W2Se4", "dopant": "V", "site": "int3", "depth": 0.72185114080953, "conv1": -0.0208251, "conv2": -0.000240827, "en1": -690.47909896, "en2": -690.52640142, "defecttype": "interstitial", "extension_factor": 1.1141906526556355, "supercell": 441, "dopant_chemical_potential": -8.99443121, "eform": 2.3424439000000192, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 7b71a9ba8f23a9d51300845d8906da7e
username: fafb
key_value_pairs:
  {"name": "Si2_Nb_ads2", "host": "Si2", "dopant": "Nb", "site": "ads2", "depth": 2.292029149415494, "conv1": -0.0467446999999999, "conv2": 3.86893e-05, "en1": -91.65722803, "en2": -91.69159595, "defecttype": "adsorbate", "extension_factor": 0.9364739501658752, "supercell": 331, "dopant_chemical_potential": -10.22726841, "eform": 0.990832129999994, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": -1, "converged": true}


unique_id: 5548d383a13598735c4a7ba24d38ded9
username: fafb
key_value_pairs:
  {"name": "Sn2_Ru_ads2", "host": "Sn2", "dopant": "Ru", "site": "ads2", "depth": -0.03840268696342528, "conv1": -0.0935311, "conv2": 0.00226061, "en1": -66.91151164, "en2": -67.09108268, "defecttype": "interstitial", "extension_factor": 0.8333219795063822, "supercell": 331, "dopant_chemical_potential": -9.241992205, "eform": -0.2008251649999994, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 3ce72a5c0dcb5823a3ea430b77b941b8
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ni_int3", "host": "W2Se4", "dopant": "Ni", "site": "int3", "depth": 1.1055641233832245, "conv1": -0.00542939, "conv2": -0.000170312, "en1": -687.69120963, "en2": -687.73639651, "defecttype": "interstitial", "extension_factor": 1.0590443424826568, "supercell": 441, "dopant_chemical_potential": -5.469610195, "eform": 1.6076277950000115, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: f8037600167d0de7fe8c2336f6a64d28
username: fafb
key_value_pairs:
  {"name": "Si2_H_ads1", "host": "Si2", "dopant": "H", "site": "ads1", "depth": 2.1481246523786837, "conv1": -0.00200012, "conv2": -0.300729, "en1": -84.96296669, "en2": -85.13411593, "defecttype": "adsorbate", "extension_factor": 1.4561425042231813, "supercell": 331, "dopant_chemical_potential": -3.3953663975, "eform": 0.7164101375000076, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 22e9431ccaf8fcc16b88b3b801ca86f0
username: fafb
key_value_pairs:
  {"name": "Se4W2_Hf_ads0", "host": "W2Se4", "dopant": "Hf", "site": "ads0", "depth": 2.312609391996206, "conv1": -0.0037925, "conv2": -8.077779999999999e-05, "en1": -688.44259592, "en2": -688.45335324, "defecttype": "adsorbate", "extension_factor": 0.943275420568892, "supercell": 441, "dopant_chemical_potential": -9.92359994, "eform": 5.344660810000019, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: dc2303a021a904fa93ca66a8b055e76d
username: fafb
key_value_pairs:
  {"name": "Se4W2_Cs_ads2", "host": "W2Se4", "dopant": "Cs", "site": "ads2", "depth": 2.426364739093257, "conv1": -0.00307685, "conv2": -4.62544e-05, "en1": -686.35304631, "en2": -686.37285863, "defecttype": "adsorbate", "extension_factor": 0.9889780209552664, "supercell": 441, "dopant_chemical_potential": -0.847900625, "eform": -1.6505438950000209, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 3e1cfd722a0070b8d605b48872a8795c
username: fafb
key_value_pairs:
  {"name": "Te4W2_Pm_int4", "host": "W2Te4", "dopant": "Pm", "site": "int4", "depth": -0.673365452590826, "conv1": -0.0269581999999999, "conv2": -0.00245395, "en1": -351.24118231, "en2": -351.51336945, "defecttype": "interstitial", "extension_factor": 1.1531965480858342, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 538096d7ff3b22e3c0995f1ac1197fab
username: fafb
key_value_pairs:
  {"name": "Sn2_Sb_ads1", "host": "Sn2", "dopant": "Sb", "site": "ads1", "depth": 4.426827463549354, "conv1": -0.00441467, "conv2": -0.00633737, "en1": -61.78021706, "en2": -61.80810838, "defecttype": "adsorbate", "extension_factor": 1.1079903038361756, "supercell": 331, "dopant_chemical_potential": -4.14761935, "eform": -0.0122237200000006, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: efdcc7a631198ea63fa08046de3ec6ba
username: fafb
key_value_pairs:
  {"name": "Se4W2_Er_int4", "host": "W2Se4", "dopant": "Er", "site": "int4", "depth": -0.8225452557114262, "conv1": 0.183584, "conv2": -0.0434141, "en1": -682.55722417, "en2": -684.92900284, "defecttype": "interstitial", "extension_factor": 1.1429692002814351, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: 64512a1f15d697055b1c3f0a1334db15
username: fafb
key_value_pairs:
  {"name": "Te4W2_Tb_int4", "host": "W2Te4", "dopant": "Tb", "site": "int4", "depth": -0.5482064496900465, "conv1": -0.024638, "conv2": -0.0178560999999999, "en1": -351.48757845, "en2": -351.84131942, "defecttype": "interstitial", "extension_factor": 1.2100307267808432, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: f358948c0d966de30be8bd565b77e92e
username: fafb
key_value_pairs:
  {"name": "Sn2_Y_ads0", "host": "Sn2", "dopant": "Y", "site": "ads0", "depth": 6.692606420410473, "conv1": -0.00323922, "conv2": 0.00991246, "en1": -61.74680496, "en2": -61.75162837, "defecttype": "adsorbate", "extension_factor": 0.9479179930391032, "supercell": 331, "dopant_chemical_potential": -6.42870606, "eform": 2.325343, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 894e5a9695b763028b28685febba7f68
username: fafb
key_value_pairs:
  {"name": "Sn2_Tc_ads2", "host": "Sn2", "dopant": "Tc", "site": "ads2", "depth": 0.010093366375799289, "conv1": -0.0157475, "conv2": 0.00359642, "en1": -68.039049, "en2": -68.18553875, "defecttype": "interstitial", "extension_factor": 1.0459963842438809, "supercell": 331, "dopant_chemical_potential": -10.341723195, "eform": -0.1955502450000068, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 2d2b184530ed1afd78c5a57a83c8675f
username: fafb
key_value_pairs:
  {"name": "Se4W2_N_ads2", "host": "W2Se4", "dopant": "N", "site": "ads2", "depth": 0.9708554660665341, "conv1": -0.00377409, "conv2": -0.000938817, "en1": -689.30063224, "en2": -689.32221873, "defecttype": "interstitial", "extension_factor": 0.8991239590229813, "supercell": 441, "dopant_chemical_potential": -8.34141351, "eform": 2.8936088899999444, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 67a0f1521a46e25db396a7a623773cab
username: fafb
key_value_pairs:
  {"name": "Sn2_Au_ads2", "host": "Sn2", "dopant": "Au", "site": "ads2", "depth": 2.433813788694978, "conv1": 0.0230571, "conv2": -0.00341885, "en1": -60.27955925, "en2": -60.29359783, "defecttype": "adsorbate", "extension_factor": 1.1412914983600633, "supercell": 331, "dopant_chemical_potential": -3.2074311425, "eform": 0.5620986224999962, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: ddedef7c09da302fba40bf50a86d4542
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ba_ads0", "host": "W2Se4", "dopant": "Ba", "site": "ads0", "depth": 2.477311375322577, "conv1": -0.00417789, "conv2": 0.00419462, "en1": -685.39206176, "en2": -685.61618751, "defecttype": "adsorbate", "extension_factor": 0.9292526501780012, "supercell": 441, "dopant_chemical_potential": -1.90654936, "eform": 0.1647759599999436, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 93d29d17faea420efb5e013f330b3849
username: fafb
key_value_pairs:
  {"name": "Te4W2_Pb_int3", "host": "W2Te4", "dopant": "Pb", "site": "int3", "depth": 0.4545449063264509, "conv1": -2.54902, "conv2": 2.15382, "en1": -305.59234347, "en2": -304.46891504, "defecttype": "interstitial", "extension_factor": 2.534023794975228, "supercell": 331, "dopant_chemical_potential": -3.554778985, "eform": 51.46933776499999, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 7, "converged": false}


unique_id: 6a66d13b63533ebaf009b136adcfee4c
username: fafb
key_value_pairs:
  {"name": "Se4W2_Cr_ads0", "host": "W2Se4", "dopant": "Cr", "site": "ads0", "depth": 2.320779987897114, "conv1": -0.00343139, "conv2": 0.0341713, "en1": -689.81979449, "en2": -689.77899247, "defecttype": "adsorbate", "extension_factor": 0.9920479994407096, "supercell": 441, "dopant_chemical_potential": -9.512811205, "eform": 3.608232844999927, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 6, "converged": true}


unique_id: 9b106b55a8d47d554faed0d1f941c5ee
username: fafb
key_value_pairs:
  {"name": "Si2_Cd_ads1", "host": "Si2", "dopant": "Cd", "site": "ads1", "depth": 4.8725159565827925, "conv1": -0.00344256, "conv2": -0.00185435, "en1": -82.78365017, "en2": -82.83216256, "defecttype": "adsorbate", "extension_factor": 1.3430817295685415, "supercell": 331, "dopant_chemical_potential": -0.76510757, "eform": 0.38810468, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: ab79a3745e8056cba24660321d948834
username: fafb
key_value_pairs:
  {"name": "Si2_Fe_int1", "host": "Si2", "dopant": "Fe", "site": "int1", "depth": 0.013907208160874134, "conv1": -0.0028071999999999, "conv2": 0.00301881, "en1": -90.19777077, "en2": -90.21085287, "defecttype": "interstitial", "extension_factor": 0.970764136000205, "supercell": 331, "dopant_chemical_potential": -8.24112909, "eform": 0.4854358900000033, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 1188b446c63bc093c6ca33c3cd2cfac1
username: fafb
key_value_pairs:
  {"name": "Sn2_Cu_int1", "host": "Sn2", "dopant": "Cu", "site": "int1", "depth": 0.003468711937266784, "conv1": 0.33363, "conv2": 0.751033, "en1": -61.12009343, "en2": -61.28766587, "defecttype": "interstitial", "extension_factor": 1.3419717791237271, "supercell": 331, "dopant_chemical_potential": -3.7298232125, "eform": 0.0904226525000013, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 34204c39da1c5cd3053d540208378ad2
username: fafb
key_value_pairs:
  {"name": "Se2Zr_F_int2", "host": "ZrSe2", "dopant": "F", "site": "int2", "depth": 0.5687859608540866, "conv1": 0.00411805, "conv2": -0.000434864, "en1": -178.00521789, "en2": -178.5111121, "defecttype": "interstitial", "extension_factor": 1.114966049150294, "supercell": 331, "dopant_chemical_potential": -1.8299670325, "eform": -2.629144177500004, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: f54c9b75e5c916203f622c7ae36dd9b9
username: fafb
key_value_pairs:
  {"name": "Se4W2_Sc_int1", "host": "W2Se4", "dopant": "Sc", "site": "int1", "depth": 0.07493513345128408, "conv1": -0.117986, "conv2": 0.084465, "en1": -685.88885569, "en2": -686.48041445, "defecttype": "interstitial", "extension_factor": 1.1759605729444034, "supercell": 441, "dopant_chemical_potential": -6.249091255, "eform": 3.643090914999963, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": -1, "converged": false}


unique_id: bcb3fe913821f2775a1dd12db07b1ff6
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ga_int4", "host": "W2Te4", "dopant": "Ga", "site": "int4", "depth": -0.5600778406909568, "conv1": -0.00477585, "conv2": 0.0162299, "en1": -351.67472881, "en2": -351.67151744, "defecttype": "interstitial", "extension_factor": 1.0429992974796285, "supercell": 331, "dopant_chemical_potential": -2.92144759375, "eform": 3.633403973750004, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 5dd5959bc59a7e9af7dac3544a5627c8
username: fafb
key_value_pairs:
  {"name": "Se4W2_Au_int0", "host": "W2Se4", "dopant": "Au", "site": "int0", "depth": 1.2209044833760716, "conv1": 0.11852, "conv2": -0.221626, "en1": -672.01115974, "en2": -674.47789885, "defecttype": "interstitial", "extension_factor": 1.1376793448699665, "supercell": 441, "dopant_chemical_potential": -3.2074311425, "eform": 12.6039464025, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: de0fd97dbcba1dbead6e7e498f3dcd94
username: fafb
key_value_pairs:
  {"name": "Sn2_B_int1", "host": "Sn2", "dopant": "B", "site": "int1", "depth": -0.0006300520399451199, "conv1": -0.00423407, "conv2": -0.0042578999999999, "en1": -61.5633316, "en2": -61.62748934, "defecttype": "interstitial", "extension_factor": 1.035874469063853, "supercell": 331, "dopant_chemical_potential": -6.7059564875, "eform": 2.7267324575000025, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 5bc8b87de7784a2c7f5b98cbee2c08f9
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Nd_int0", "host": "ZrSe2", "dopant": "Nd", "site": "int0", "depth": 0.008226575360220444, "conv1": -0.00600025, "conv2": -6.79627e-05, "en1": -177.22934259, "en2": -177.24225259999997, "defecttype": "interstitial", "extension_factor": 1.5075001523839229, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: c310598dcf523af03b7be06b2085544c
username: fafb
key_value_pairs:
  {"name": "Te4W2_N_int3", "host": "W2Te4", "dopant": "N", "site": "int3", "depth": 0.07166686204074718, "conv1": -0.00450172, "conv2": 0.00306763, "en1": -358.61455177, "en2": -358.63212227, "defecttype": "interstitial", "extension_factor": 1.0509892472769091, "supercell": 331, "dopant_chemical_potential": -8.34141351, "eform": 2.092765059999982, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: b427ff10ddd943f6536ef8405580a64f
username: fafb
key_value_pairs:
  {"name": "Si2_Si_ads2", "host": "Si2", "dopant": "Si", "site": "ads2", "depth": -0.0005776830903364, "conv1": -0.0717946, "conv2": 0.000201739, "en1": -85.8567511, "en2": -85.3022463, "defecttype": "adsorbate", "extension_factor": 2.428544859944767, "supercell": 331, "dopant_chemical_potential": -5.420370725, "eform": 2.5732840950000067, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 584eba0bff7affc782850f1295e5a3b6
username: fafb
key_value_pairs:
  {"name": "Si2_La_int1", "host": "Si2", "dopant": "La", "site": "int1", "depth": 0.007929373077505334, "conv1": -0.00351942, "conv2": -0.0010051, "en1": -83.65008206, "en2": -83.68712353, "defecttype": "interstitial", "extension_factor": 1.9477247737743069, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 66bc8be4b5b5ac59c29fd67de3380d64
username: fafb
key_value_pairs:
  {"name": "Se4W2_Sb_int3", "host": "W2Se4", "dopant": "Sb", "site": "int3", "depth": 1.2556615165292002, "conv1": 0.0576159, "conv2": -0.0345678, "en1": -675.35714604, "en2": -675.45741628, "defecttype": "adsorbate", "extension_factor": 1.775067121283105, "supercell": 441, "dopant_chemical_potential": -4.14761935, "eform": 12.564617180000011, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 3, "converged": false}


unique_id: 3bc387937395f9fa47692739afdd34e3
username: fafb
key_value_pairs:
  {"name": "Se4W2_Sm_ads0", "host": "W2Se4", "dopant": "Sm", "site": "ads0", "depth": 2.4105770481488227, "conv1": -0.00168063, "conv2": -8.863629999999999e-05, "en1": -685.5183616, "en2": -685.53262584, "defecttype": "adsorbate", "extension_factor": 0.9382888126417036, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: d36e0b7d354f8ed13e6d142cab28d758
username: fafb
key_value_pairs:
  {"name": "Si2_Na_ads2", "host": "Si2", "dopant": "Na", "site": "ads2", "depth": 8.660211172134462, "conv1": -0.00260473, "conv2": -0.00637754, "en1": -84.44719233, "en2": -84.47790404, "defecttype": "adsorbate", "extension_factor": 1.149722953422463, "supercell": 331, "dopant_chemical_potential": -1.3120441066666666, "eform": -0.7107002633333315, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 8d30bf1a8f9cb504aaa62a045451d0d7
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ca_int3", "host": "W2Te4", "dopant": "Ca", "site": "int3", "depth": 0.031151147658407496, "conv1": -0.0205065999999999, "conv2": 0.000492445, "en1": -350.58569155, "en2": -350.78693881, "defecttype": "interstitial", "extension_factor": 1.325081644143417, "supercell": 331, "dopant_chemical_potential": -1.9296010675, "eform": 3.526136077500025, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: db3572f09a851cc9207d3f219fb8a626
username: fafb
key_value_pairs:
  {"name": "Si2_Mo_ads2", "host": "Si2", "dopant": "Mo", "site": "ads2", "depth": 4.10343694778327, "conv1": -0.000955951, "conv2": -0.00783077, "en1": -91.31632709, "en2": -91.26788155, "defecttype": "adsorbate", "extension_factor": 0.9361458093306828, "supercell": 331, "dopant_chemical_potential": -10.90733766, "eform": 2.0946157800000016, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: be631c32e279183e50f8ea777f2b8c02
username: fafb
key_value_pairs:
  {"name": "Si2_K_ads2", "host": "Si2", "dopant": "K", "site": "ads2", "depth": 10.98033337584176, "conv1": -0.00445883, "conv2": -6.5528e-05, "en1": -84.69527327, "en2": -84.75027358, "defecttype": "adsorbate", "extension_factor": 1.0825305866879893, "supercell": 331, "dopant_chemical_potential": -1.04398594, "eform": -1.2511279699999978, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 62160770626e55ff077408acda3f1c97
username: fafb
key_value_pairs:
  {"name": "Sn2_Se_ads1", "host": "Sn2", "dopant": "Se", "site": "ads1", "depth": 3.8065233165060866, "conv1": -0.00475223, "conv2": -0.0251763, "en1": -62.27405509, "en2": -62.35820287, "defecttype": "adsorbate", "extension_factor": 1.0982187636793526, "supercell": 331, "dopant_chemical_potential": -3.5038482133333333, "eform": -1.2060893466666671, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: bc9446b8994b2f5dc6eba20c9db44e5d
username: fafb
key_value_pairs:
  {"name": "Se4W2_H_ads0", "host": "W2Se4", "dopant": "H", "site": "ads0", "depth": 1.6579651539605218, "conv1": -0.00477475, "conv2": -0.00219802, "en1": -685.63497792, "en2": -685.67549589, "defecttype": "adsorbate", "extension_factor": 0.9538388675921295, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": 1.5942846174999958, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: d3a19a6e085d5a983065cc5e7c0eac4a
username: fafb
key_value_pairs:
  {"name": "Sn2_C_int0", "host": "Sn2", "dopant": "C", "site": "int0", "depth": -0.2670852002645829, "conv1": 0.0505185, "conv2": -0.0589486, "en1": -60.3067453, "en2": -60.41943262, "defecttype": "interstitial", "extension_factor": 2.750114138915174, "supercell": 331, "dopant_chemical_potential": -9.2282470075, "eform": 6.4570796974999976, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 4f396802e2472b1fd1d3de1df39dae85
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ag_ads2", "host": "ZrSe2", "dopant": "Ag", "site": "ads2", "depth": 1.878830590343582, "conv1": -0.00404093, "conv2": -0.000614288, "en1": -175.65251709999998, "en2": -175.67388309, "defecttype": "adsorbate", "extension_factor": 1.004156230432338, "supercell": 331, "dopant_chemical_potential": -2.7174974175, "eform": 1.0956152174999845, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 82a50fe988f842f47d63849d094eae01
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Bi_ads1", "host": "ZrSe2", "dopant": "Bi", "site": "ads1", "depth": 2.092355697662449, "conv1": -1.6419400000000002, "conv2": 0.456452, "en1": -179.00254953, "en2": -177.11268001, "defecttype": "adsorbate", "extension_factor": 1.0130983310327308, "supercell": 331, "dopant_chemical_potential": -3.8828783716666666, "eform": 0.8221992516666634, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 91c6c94ba9e4183256fea2c11ff046e3
username: fafb
key_value_pairs:
  {"name": "Se4W2_Zr_ads0", "host": "W2Se4", "dopant": "Zr", "site": "ads0", "depth": 2.3402090924545798, "conv1": 0.00166404, "conv2": -6.65921e-05, "en1": -687.61428811, "en2": -687.62539594, "defecttype": "adsorbate", "extension_factor": 0.947632600199686, "supercell": 441, "dopant_chemical_potential": -8.521698665, "eform": 4.770716835, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 4, "converged": true}


unique_id: 5468c4689b0f176bc8130770b6bd15f2
username: fafb
key_value_pairs:
  {"name": "Si2_Ti_ads0", "host": "Si2", "dopant": "Ti", "site": "ads0", "depth": 9.65782809417083, "conv1": -0.00299567, "conv2": -0.00403543, "en1": -87.06699135, "en2": -87.0945279, "defecttype": "adsorbate", "extension_factor": 0.944661040938064, "supercell": 331, "dopant_chemical_potential": -7.834724325, "eform": 3.195356094999997, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 3c8970607b470f4f43556b7d33b02c05
username: fafb
key_value_pairs:
  {"name": "Se4W2_I_ads2", "host": "W2Se4", "dopant": "I", "site": "ads2", "depth": 2.2270304966806656, "conv1": -0.00294556, "conv2": 0.00138195, "en1": -684.61975724, "en2": -684.63569223, "defecttype": "adsorbate", "extension_factor": 1.1484774905458797, "supercell": 441, "dopant_chemical_potential": -1.522929255, "eform": 0.7616511349999573, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: f1c64be76b389cf36661f3730e501f2a
username: fafb
key_value_pairs:
  {"name": "Te4W2_As_int4", "host": "W2Te4", "dopant": "As", "site": "int4", "depth": -0.9074478097123075, "conv1": -0.00374865, "conv2": -0.00842785, "en1": -353.06982909, "en2": -353.14335658, "defecttype": "interstitial", "extension_factor": 1.0471759796615816, "supercell": 331, "dopant_chemical_potential": -4.681127165, "eform": 3.9212444050000177, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: e75a9b29bbbc993e707c9a33f674f43c
username: fafb
key_value_pairs:
  {"name": "Si2_Mn_ads0", "host": "Si2", "dopant": "Mn", "site": "ads0", "depth": 10.864507952332389, "conv1": -0.00211113, "conv2": 0.00471236, "en1": -88.91498991, "en2": -88.89256593, "defecttype": "adsorbate", "extension_factor": 0.972668979040988, "supercell": 331, "dopant_chemical_potential": -8.9133661725, "eform": 2.475959912499997, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: e3ed352be2880cbf917e7add319a6545
username: fafb
key_value_pairs:
  {"name": "Te4W2_O_int2", "host": "W2Te4", "dopant": "O", "site": "int2", "depth": 0.02191894043499226, "conv1": -0.0707413, "conv2": -0.126079, "en1": -350.49599474, "en2": -350.40756036, "defecttype": "interstitial", "extension_factor": 1.0344417067836336, "supercell": 331, "dopant_chemical_potential": -4.953416425, "eform": 6.9293298850000165, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": false}


unique_id: 1d5f5242901bab7ef273304886f723eb
username: fafb
key_value_pairs:
  {"name": "Sn2_Te_ads0", "host": "Sn2", "dopant": "Te", "site": "ads0", "depth": 6.848618647069805, "conv1": -0.00348844, "conv2": -0.000168665, "en1": -60.62840486, "en2": -60.67779175, "defecttype": "adsorbate", "extension_factor": 0.9843592185390636, "supercell": 331, "dopant_chemical_potential": -3.14365439, "eform": 0.114127950000002, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: db2b481e2511cd74c2b96f854e49a756
username: fafb
key_value_pairs:
  {"name": "Te4W2_Re_ads0", "host": "W2Te4", "dopant": "Re", "site": "ads0", "depth": 2.3883888213225717, "conv1": -0.00418295, "conv2": -0.00243809, "en1": -356.95553106, "en2": -357.02251804, "defecttype": "adsorbate", "extension_factor": 1.0010426267143158, "supercell": 331, "dopant_chemical_potential": -12.42760037, "eform": 7.788556149999983, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 5, "converged": true}


unique_id: 4a45961f945540bca76b9539aad7ab51
username: fafb
key_value_pairs:
  {"name": "Te4W2_Bi_ads1", "host": "W2Te4", "dopant": "Bi", "site": "ads1", "depth": 2.1424406966260565, "conv1": -2.63977, "conv2": 0.93697, "en1": -361.52078187, "en2": -359.78800591, "defecttype": "adsorbate", "extension_factor": 1.0194679846001724, "supercell": 331, "dopant_chemical_potential": -3.8828783716666666, "eform": -3.5216537183333085, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: 839cc9ce87c1d70b4ed80f1298bdd811
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Nb_int2", "host": "ZrSe2", "dopant": "Nb", "site": "int2", "depth": 0.7353697348098877, "conv1": -0.00456926, "conv2": -0.000984333, "en1": -182.77083225, "en2": -183.20229046, "defecttype": "interstitial", "extension_factor": 1.102480217321058, "supercell": 331, "dopant_chemical_potential": -10.22726841, "eform": 1.0769788399999882, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 855685c60cf3799508bd3a8d6f7834ac
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ag_ads2", "host": "W2Te4", "dopant": "Ag", "site": "ads2", "depth": 1.7715471363089674, "conv1": -0.00469399, "conv2": 7.4705e-05, "en1": -353.3962384, "en2": -353.43540953, "defecttype": "adsorbate", "extension_factor": 0.990572152188158, "supercell": 331, "dopant_chemical_potential": -2.7174974175, "eform": 1.6655617074999909, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: a9e182ddc3394d94e402dc902ef0a6d7
username: fafb
key_value_pairs:
  {"name": "Te4W2_H_int1", "host": "W2Te4", "dopant": "H", "site": "int1", "depth": -0.4920943987618665, "conv1": -0.00247865, "conv2": -0.00447401, "en1": -353.92534736, "en2": -353.98679389, "defecttype": "interstitial", "extension_factor": 1.0907973295937878, "supercell": 331, "dopant_chemical_potential": -3.3953663975, "eform": 1.7920463275000047, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 3b979d07509176b8a7e286002e1c0ede
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Br_int0", "host": "ZrSe2", "dopant": "Br", "site": "int0", "depth": 0.018419294401804953, "conv1": -0.00358559, "conv2": -0.0009517999999999, "en1": -172.30767014, "en2": -172.30812415, "defecttype": "interstitial", "extension_factor": 1.312809115449799, "supercell": 331, "dopant_chemical_potential": -1.64240752625, "eform": 3.3862842662499903, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 952c2f8994038568b3a102267e961ce6
username: fafb
key_value_pairs:
  {"name": "Se4W2_Tc_ads2", "host": "W2Se4", "dopant": "Tc", "site": "ads2", "depth": 1.5150760352081927, "conv1": -0.0692729, "conv2": -0.000230145, "en1": -689.99162749, "en2": -690.26992715, "defecttype": "adsorbate", "extension_factor": 0.8905068123101559, "supercell": 441, "dopant_chemical_potential": -10.341723195, "eform": 3.9462101550000312, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 3, "converged": false}


unique_id: ccdc1bb9f7abd381757e68dc7da6546d
username: fafb
key_value_pairs:
  {"name": "Si2_Ce_ads0", "host": "Si2", "dopant": "Ce", "site": "ads0", "depth": 9.59822212502206, "conv1": -0.0498957, "conv2": -0.0713342, "en1": -86.75381928, "en2": -86.88590117, "defecttype": "adsorbate", "extension_factor": 0.9232546464036512, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: ddd9878feb09d975e4e256c3f5fe35ee
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Re_ads0", "host": "ZrSe2", "dopant": "Re", "site": "ads0", "depth": 2.524053789622742, "conv1": -0.0621141999999999, "conv2": 0.00346105, "en1": -179.35002516, "en2": -179.42226804, "defecttype": "adsorbate", "extension_factor": 0.967208361585112, "supercell": 331, "dopant_chemical_potential": -12.42760037, "eform": 7.057333219999983, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: 9d67e115c4cd1bc56d97a8ae1cb54169
username: fafb
key_value_pairs:
  {"name": "Te4W2_Sc_int4", "host": "W2Te4", "dopant": "Sc", "site": "int4", "depth": -1.2091999494935326, "conv1": -0.0300298, "conv2": -0.00163888, "en1": -356.44150939, "en2": -356.51419974, "defecttype": "adsorbate", "extension_factor": 1.1690560905949776, "supercell": 331, "dopant_chemical_potential": -6.249091255, "eform": 2.118365335000025, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 3ad941fd00dfa01b140a9218bb3b1a81
username: fafb
key_value_pairs:
  {"name": "Sn2_Zn_ads0", "host": "Sn2", "dopant": "Zn", "site": "ads0", "depth": 6.878647780933306, "conv1": -0.00313697, "conv2": 0.000564513, "en1": -57.93892082, "en2": -57.93383385, "defecttype": "adsorbate", "extension_factor": 1.0452537175678878, "supercell": 331, "dopant_chemical_potential": -1.09682738, "eform": 0.81125884, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 454210c9ed58890796f8bd7c0822985a
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Br_ads1", "host": "ZrSe2", "dopant": "Br", "site": "ads1", "depth": 2.1377145450007893, "conv1": 0.0177217, "conv2": 0.00107722, "en1": -175.19325373, "en2": -175.13945574, "defecttype": "adsorbate", "extension_factor": 1.1003753923149395, "supercell": 331, "dopant_chemical_potential": -1.64240752625, "eform": 0.5549526762499997, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: b99e07450059578eff869f129b7dd743
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Pd_ads0", "host": "ZrSe2", "dopant": "Pd", "site": "ads0", "depth": 2.4795424445907375, "conv1": -0.00438425, "conv2": -6.40994e-05, "en1": -177.01327618, "en2": -177.03022063, "defecttype": "adsorbate", "extension_factor": 0.96157968008394, "supercell": 331, "dopant_chemical_potential": -5.223210975, "eform": 2.244991234999985, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: b3081bee69b34d844146b8955217d178
username: fafb
key_value_pairs:
  {"name": "Te4W2_H_ads0", "host": "W2Te4", "dopant": "H", "site": "ads0", "depth": 1.7530832369560239, "conv1": -0.00457953, "conv2": -0.00517213, "en1": -353.61795506, "en2": -353.68577033, "defecttype": "adsorbate", "extension_factor": 0.980303761544093, "supercell": 331, "dopant_chemical_potential": -3.3953663975, "eform": 2.093069887499981, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: bb96c9655ae76cd57f16d9a0df4cbf6e
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ag_int3", "host": "W2Te4", "dopant": "Ag", "site": "int3", "depth": -0.06093082627198009, "conv1": -0.308404, "conv2": 0.0543721999999999, "en1": -348.72036098, "en2": -349.43878128, "defecttype": "interstitial", "extension_factor": 1.2341615178658565, "supercell": 331, "dopant_chemical_potential": -2.7174974175, "eform": 5.662189957500006, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: a39de5fc342bba84b05d441b4e29ebd9
username: fafb
key_value_pairs:
  {"name": "Te4W2_Sm_ads0", "host": "W2Te4", "dopant": "Sm", "site": "ads0", "depth": 2.391447950608734, "conv1": -0.0034827, "conv2": -6.56718e-05, "en1": -353.48253609, "en2": -353.50852382, "defecttype": "adsorbate", "extension_factor": 0.9499304761438172, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: 172ae6849b735b2a313aaedb3f38ace4
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ga_ads0", "host": "W2Se4", "dopant": "Ga", "site": "ads0", "depth": 2.3507665826091038, "conv1": -0.00472064, "conv2": -0.0004339019999999, "en1": -685.29812619, "en2": -685.32778551, "defecttype": "adsorbate", "extension_factor": 1.0173562981361828, "supercell": 441, "dopant_chemical_potential": -2.92144759375, "eform": 1.468076193749963, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 1dd2ec0c816dd3b3d2ba3bf111b52d58
username: fafb
key_value_pairs:
  {"name": "Se4W2_O_int2", "host": "W2Se4", "dopant": "O", "site": "int2", "depth": 0.020008343992775342, "conv1": -0.00286554, "conv2": -1.43837, "en1": -679.26382794, "en2": -680.55373067, "defecttype": "interstitial", "extension_factor": 1.0507302612885558, "supercell": 441, "dopant_chemical_potential": -4.953416425, "eform": 8.274099864999926, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 91c4ec204bf1ffe23c8b770de71167d6
username: fafb
key_value_pairs:
  {"name": "Sn2_Zn_int1", "host": "Sn2", "dopant": "Zn", "site": "int1", "depth": 0.002278897089800116, "conv1": -0.00164147, "conv2": 0.000818351, "en1": -57.94808343, "en2": -57.95725007, "defecttype": "interstitial", "extension_factor": 1.1348934998792166, "supercell": 331, "dopant_chemical_potential": -1.09682738, "eform": 0.7878426199999986, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: dde7e88fe3e20645e472c8c5572bd032
username: fafb
key_value_pairs:
  {"name": "Te4W2_I_ads2", "host": "W2Te4", "dopant": "I", "site": "ads2", "depth": 2.135826729879235, "conv1": -0.00186358, "conv2": -0.0026019, "en1": -353.58851804, "en2": -353.59796574, "defecttype": "adsorbate", "extension_factor": 1.1546697455233013, "supercell": 331, "dopant_chemical_potential": -1.522929255, "eform": 0.3084373349999996, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 5c993519dbef348794d90beb45ba1343
username: fafb
key_value_pairs:
  {"name": "Si2_Ce_int1", "host": "Si2", "dopant": "Ce", "site": "int1", "depth": 0.0018598974024804404, "conv1": -0.00207566, "conv2": -0.000162134, "en1": -85.82093403, "en2": -85.82924497, "defecttype": "interstitial", "extension_factor": 2.0310688209104466, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: bf0685388451c84ed04d596c6c8ea9d1
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Er_ads0", "host": "ZrSe2", "dopant": "Er", "site": "ads0", "depth": 2.6081407581664213, "conv1": -0.00262307, "conv2": 0.00174952, "en1": -176.65242857, "en2": -176.6905479, "defecttype": "adsorbate", "extension_factor": 0.9358294568574804, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: c5564315bdaa173386ce1c93d153d6b6
username: fafb
key_value_pairs:
  {"name": "Si2_Dy_ads2", "host": "Si2", "dopant": "Dy", "site": "ads2", "depth": 5.9464723831372455, "conv1": -0.0036678, "conv2": -0.00436272, "en1": -87.45791611, "en2": -87.50959834, "defecttype": "adsorbate", "extension_factor": 0.8562848048220268, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 80ad6c6902db8ea924126d8c588e4fb4
username: fafb
key_value_pairs:
  {"name": "Se4W2_Se_ads2", "host": "W2Se4", "dopant": "Se", "site": "ads2", "depth": 0.6311186412571019, "conv1": -0.00325073, "conv2": -0.000122602, "en1": -685.34227192, "en2": -685.41237969, "defecttype": "interstitial", "extension_factor": 1.042804644080922, "supercell": 441, "dopant_chemical_potential": -3.5038482133333333, "eform": 1.9658826333333423, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: ba864520367494a37e006dbc49ee06dd
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ba_int4", "host": "W2Te4", "dopant": "Ba", "site": "int4", "depth": -0.6124273986891792, "conv1": -0.0957771999999999, "conv2": 0.189032, "en1": -344.79184686, "en2": -344.95589344, "defecttype": "interstitial", "extension_factor": 1.2057444029870434, "supercell": 331, "dopant_chemical_potential": -1.90654936, "eform": 9.334129739999996, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 2, "converged": false}


unique_id: 99590ec7600eda96e244a7bd11b28ba0
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Rb_int2", "host": "ZrSe2", "dopant": "Rb", "site": "int2", "depth": 1.7077907746775158, "conv1": -0.212892, "conv2": -0.0015774, "en1": -176.04646279, "en2": -177.08253329, "defecttype": "adsorbate", "extension_factor": 1.7188868357897542, "supercell": 331, "dopant_chemical_potential": -0.933634225, "eform": -2.0968981749999984, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 72c23a4937d124931c7dc8deecaa6443
username: fafb
key_value_pairs:
  {"name": "Se4W2_Tb_int4", "host": "W2Se4", "dopant": "Tb", "site": "int4", "depth": -0.6563021812273095, "conv1": -0.0461131, "conv2": 0.00879432, "en1": -684.48728148, "en2": -684.74130269, "defecttype": "interstitial", "extension_factor": 1.109949466217644, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 75deb2dc6408acc4a8896fc5975172bf
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Bi_int0", "host": "ZrSe2", "dopant": "Bi", "site": "int0", "depth": 0.002047197095674934, "conv1": 3.62193, "conv2": 1.89921, "en1": -173.14920419, "en2": -174.54320527, "defecttype": "interstitial", "extension_factor": 1.4944146316450733, "supercell": 331, "dopant_chemical_potential": -3.8828783716666666, "eform": 3.3916739916666674, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": -1, "converged": false}


unique_id: 6c84a7d42e1aabc8652f019e0119fc40
username: fafb
key_value_pairs:
  {"name": "Te4W2_Cr_int4", "host": "W2Te4", "dopant": "Cr", "site": "int4", "depth": -0.6938244766145025, "conv1": -0.00477351, "conv2": 0.00880871, "en1": -358.49776268, "en2": -358.55204829, "defecttype": "interstitial", "extension_factor": 1.058021627335317, "supercell": 331, "dopant_chemical_potential": -9.512811205, "eform": 3.34423673499999, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: 25fb723657c3916d4afca81f92c868d1
username: fafb
key_value_pairs:
  {"name": "Te4W2_Pd_ads0", "host": "W2Te4", "dopant": "Pd", "site": "ads0", "depth": 2.1653123645781416, "conv1": -0.00434798, "conv2": -0.000279677, "en1": -355.32062599, "en2": -355.33608085, "defecttype": "adsorbate", "extension_factor": 0.9542867824314164, "supercell": 331, "dopant_chemical_potential": -5.223210975, "eform": 2.2706039450000324, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 1b141f197a2a3796e58c25268639863f
username: fafb
key_value_pairs:
  {"name": "Se4W2_H_int1", "host": "W2Se4", "dopant": "H", "site": "int1", "depth": 0.1694366371126395, "conv1": -0.00546162, "conv2": -0.0004649859999999, "en1": -685.52793079, "en2": -685.5444234, "defecttype": "interstitial", "extension_factor": 1.0276818093368731, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": 1.7253571074999474, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 380e111cee0e61532558c121d0086f13
username: fafb
key_value_pairs:
  {"name": "Te4W2_Br_ads1", "host": "W2Te4", "dopant": "Br", "site": "ads1", "depth": 2.2432969811807935, "conv1": -0.00288152, "conv2": -0.000140214, "en1": -353.92574301, "en2": -353.94060822, "defecttype": "adsorbate", "extension_factor": 1.1324780654209263, "supercell": 331, "dopant_chemical_potential": -1.64240752625, "eform": 0.0852731262500046, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: e43bafded631dca94919f38ae9a42ae9
username: fafb
key_value_pairs:
  {"name": "Sn2_C_ads1", "host": "Sn2", "dopant": "C", "site": "ads1", "depth": 0.42848416103717923, "conv1": -0.00926695, "conv2": 0.000461798, "en1": -64.60343271, "en2": -64.71975695, "defecttype": "interstitial", "extension_factor": 1.0834401776755749, "supercell": 331, "dopant_chemical_potential": -9.2282470075, "eform": 2.156755367499996, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 71685284f974c2426d4791d1fe5e813b
username: fafb
key_value_pairs:
  {"name": "Se4W2_Pm_ads0", "host": "W2Se4", "dopant": "Pm", "site": "ads0", "depth": 2.4191108323199266, "conv1": -0.000932413, "conv2": -0.000182574, "en1": -685.60535517, "en2": -685.61623722, "defecttype": "adsorbate", "extension_factor": 0.9388480059427962, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: e3a31a8b266ce2ffbef40e8829955eb9
username: fafb
key_value_pairs:
  {"name": "Si2_W_ads1", "host": "Si2", "dopant": "W", "site": "ads1", "depth": 5.540082386435315, "conv1": -0.0134119, "conv2": -0.0200549, "en1": -90.99054149, "en2": -91.07506606, "defecttype": "adsorbate", "extension_factor": 0.8759125814186149, "supercell": 331, "dopant_chemical_potential": -12.932701305, "eform": 4.312794915000003, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: ce56a5874ebc0460dbb781d9e37d24ba
username: fafb
key_value_pairs:
  {"name": "Te4W2_Er_ads0", "host": "W2Te4", "dopant": "Er", "site": "ads0", "depth": 2.4725965852751357, "conv1": -0.00348426, "conv2": -0.000215563, "en1": -353.46996707, "en2": -353.49145351, "defecttype": "adsorbate", "extension_factor": 0.974770922416547, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 4da023fac14930f62b5d64b0a4b6cff9
username: fafb
key_value_pairs:
  {"name": "Se4W2_Tb_ads0", "host": "W2Se4", "dopant": "Tb", "site": "ads0", "depth": 2.3728568747651186, "conv1": -0.00181502, "conv2": -0.000196434, "en1": -685.29765924, "en2": -685.31076636, "defecttype": "adsorbate", "extension_factor": 0.9286778992794632, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: 57c264ffe49d4c2b5e84072ef2f002e3
username: fafb
key_value_pairs:
  {"name": "Si2_Ti_int1", "host": "Si2", "dopant": "Ti", "site": "int1", "depth": -0.024236267904180687, "conv1": -0.00435846, "conv2": 0.000244287, "en1": -89.34800392, "en2": -89.37451546, "defecttype": "interstitial", "extension_factor": 1.2628163106805823, "supercell": 331, "dopant_chemical_potential": -7.834724325, "eform": 0.9153685350000024, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 5358bfdf85b769bf03e939972adff214
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Sm_ads0", "host": "ZrSe2", "dopant": "Sm", "site": "ads0", "depth": 2.431679698580446, "conv1": -0.00260974, "conv2": -0.00763598, "en1": -176.93663098, "en2": -177.00364229, "defecttype": "adsorbate", "extension_factor": 0.9013153655998049, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: b54199c09812bcc7412e58d64d3dfb28
username: fafb
key_value_pairs:
  {"name": "Si2_Ho_ads1", "host": "Si2", "dopant": "Ho", "site": "ads1", "depth": 6.206139558457088, "conv1": 0.0360481999999999, "conv2": -0.0118757999999999, "en1": -86.54912241, "en2": -86.52954123, "defecttype": "adsorbate", "extension_factor": 0.8924906130123431, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 73adcdc72ce190a9a7184b2057156c30
username: fafb
key_value_pairs:
  {"name": "Si2_Mn_int1", "host": "Si2", "dopant": "Mn", "site": "int1", "depth": 0.004264942818426396, "conv1": -0.00266351, "conv2": 0.00954768, "en1": -90.76010433, "en2": -90.76014771, "defecttype": "interstitial", "extension_factor": 1.2319624238951827, "supercell": 331, "dopant_chemical_potential": -8.9133661725, "eform": 0.6083781325000022, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: b350bf079a14eabc39e4f409062b64a5
username: fafb
key_value_pairs:
  {"name": "Sn2_B_ads0", "host": "Sn2", "dopant": "B", "site": "ads0", "depth": 5.603484747678156, "conv1": -0.00376479, "conv2": -0.00470436, "en1": -60.1326491, "en2": -60.26360176, "defecttype": "adsorbate", "extension_factor": 1.023797035493318, "supercell": 331, "dopant_chemical_potential": -6.7059564875, "eform": 4.090620037499999, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 5ed33d27838e4af67ec0300f576d7d30
username: fafb
key_value_pairs:
  {"name": "Se4W2_Sc_ads0", "host": "W2Se4", "dopant": "Sc", "site": "ads0", "depth": 2.349099287809634, "conv1": -0.00466535, "conv2": -9.62179e-05, "en1": -687.0397289, "en2": -687.0491026000001, "defecttype": "adsorbate", "extension_factor": 0.9582947934290312, "supercell": 441, "dopant_chemical_potential": -6.249091255, "eform": 3.0744027650000056, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: 8c7b53e57ca56421c1d3c88097d56bd9
username: fafb
key_value_pairs:
  {"name": "Se4W2_Au_ads1", "host": "W2Se4", "dopant": "Au", "site": "ads1", "depth": 2.1084960236824037, "conv1": -0.00189523, "conv2": -0.000135959, "en1": -684.66546828, "en2": -684.67666051, "defecttype": "adsorbate", "extension_factor": 1.0203604754218347, "supercell": 441, "dopant_chemical_potential": -3.2074311425, "eform": 2.4051847424999417, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: a60fe9c749f3bd6557711eb15fa7ff0b
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Pb_ads2", "host": "ZrSe2", "dopant": "Pb", "site": "ads2", "depth": 2.062352415479766, "conv1": -0.857036, "conv2": 3.3868400000000003, "en1": -179.92493939, "en2": -177.07016972, "defecttype": "adsorbate", "extension_factor": 1.040453969614232, "supercell": 331, "dopant_chemical_potential": -3.554778985, "eform": 0.5366101549999924, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: ea7d3572c72a3829ca4310d815f8eb96
username: fafb
key_value_pairs:
  {"name": "Se4W2_Tc_ads1", "host": "W2Se4", "dopant": "Tc", "site": "ads1", "depth": 1.831224532983693, "conv1": -0.00567814, "conv2": -0.0131276, "en1": -688.80937778, "en2": -688.80802783, "defecttype": "adsorbate", "extension_factor": 0.9282289662718276, "supercell": 441, "dopant_chemical_potential": -10.341723195, "eform": 5.408109474999961, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: 3743014883ce73d5938c45a0dca332b7
username: fafb
key_value_pairs:
  {"name": "Si2_Xe_ads2", "host": "Si2", "dopant": "Xe", "site": "ads2", "depth": 10.938744581467551, "conv1": -0.00277461, "conv2": -0.00589321, "en1": -82.27507609, "en2": -82.52114023, "defecttype": "adsorbate", "extension_factor": 2.4812416638731154, "supercell": 331, "dopant_chemical_potential": -0.04017684, "eform": -0.0258037199999998, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: f1c7974d9e4b054f2b1132a9b6f84673
username: fafb
key_value_pairs:
  {"name": "Te4W2_S_int2", "host": "W2Te4", "dopant": "S", "site": "int2", "depth": 0.07491339208686565, "conv1": -0.00370593, "conv2": -0.0944628999999999, "en1": -328.07524371, "en2": -328.09656212, "defecttype": "interstitial", "extension_factor": 2.289192729541329, "supercell": 331, "dopant_chemical_potential": -3.50545684, "eform": 27.79236854000002, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: 56b44bd59cd31bbf6532675ac8a76180
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ca_ads2", "host": "W2Te4", "dopant": "Ca", "site": "ads2", "depth": 1.7050126061806912, "conv1": 0.00164634, "conv2": -0.00433848, "en1": -353.94072568, "en2": -354.02564781, "defecttype": "adsorbate", "extension_factor": 0.9391861393153632, "supercell": 331, "dopant_chemical_potential": -1.9296010675, "eform": 0.2874270774999965, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 403faa27c5da12aa1e26808f31163e0d
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Nd_ads1", "host": "ZrSe2", "dopant": "Nd", "site": "ads1", "depth": 1.8765555240030676, "conv1": -0.0222495, "conv2": -0.00118394, "en1": -179.44799696, "en2": -179.69748979, "defecttype": "adsorbate", "extension_factor": 0.8513221382380035, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: fa9cef2caae44c850142afe567721504
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Tm_ads2", "host": "ZrSe2", "dopant": "Tm", "site": "ads2", "depth": 1.6743321256520254, "conv1": -0.00336789, "conv2": -0.00074537, "en1": -179.75225735, "en2": -179.77497763, "defecttype": "adsorbate", "extension_factor": 0.8376757324508171, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 4c3dd739d255e1043884e2a1b3fad395
username: fafb
key_value_pairs:
  {"name": "Te4W2_N_ads2", "host": "W2Te4", "dopant": "N", "site": "ads2", "depth": 1.3157669870055815, "conv1": -0.00317742, "conv2": 3.0646e-05, "en1": -356.69778656, "en2": -356.71380618, "defecttype": "adsorbate", "extension_factor": 1.0212912575365467, "supercell": 331, "dopant_chemical_potential": -8.34141351, "eform": 4.011081150000001, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 90078ecdaea51f5085377d37caef80e6
username: fafb
key_value_pairs:
  {"name": "Sn2_Cs_ads1", "host": "Sn2", "dopant": "Cs", "site": "ads1", "depth": 7.572145689090394, "conv1": -0.0049417, "conv2": -0.00274727, "en1": -59.78776562, "en2": -59.74537543, "defecttype": "adsorbate", "extension_factor": 1.0002518357546584, "supercell": 331, "dopant_chemical_potential": -0.847900625, "eform": -1.2492094950000037, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 7c3f5ed0aea6f3607dbd3bd31627f898
username: fafb
key_value_pairs:
  {"name": "Se4W2_Tl_int2", "host": "W2Se4", "dopant": "Tl", "site": "int2", "depth": -0.1094029764033767, "conv1": -0.681275, "conv2": -0.0666252, "en1": -645.48872757, "en2": -648.98244325, "defecttype": "interstitial", "extension_factor": 2.240474763176632, "supercell": 441, "dopant_chemical_potential": -2.229339995, "eform": 37.121310855000026, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 10, "converged": false}


unique_id: c842a522cad8bec5c908fc15178f95dd
username: fafb
key_value_pairs:
  {"name": "Si2_La_ads0", "host": "Si2", "dopant": "La", "site": "ads0", "depth": 11.809246277142803, "conv1": -0.67857, "conv2": 0.5279699999999999, "en1": -86.59108893, "en2": -86.15974281, "defecttype": "adsorbate", "extension_factor": 0.8403952055256164, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 94d8acb5cdff0e3948f02861981d032e
username: fafb
key_value_pairs:
  {"name": "Se4W2_Sb_ads2", "host": "W2Se4", "dopant": "Sb", "site": "ads2", "depth": 1.6235212656767188, "conv1": -0.00404855, "conv2": -0.00100579, "en1": -686.20583579, "en2": -686.2318141, "defecttype": "adsorbate", "extension_factor": 0.9535208724535896, "supercell": 441, "dopant_chemical_potential": -4.14761935, "eform": 1.7902193600000242, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 3d096b7966c692edb3c5d80a1930e2e4
username: fafb
key_value_pairs:
  {"name": "Te4W2_Zr_int4", "host": "W2Te4", "dopant": "Zr", "site": "int4", "depth": -0.7775762998194894, "conv1": -0.0110931, "conv2": -0.00515306, "en1": -356.68876051, "en2": -356.52866208, "defecttype": "interstitial", "extension_factor": 1.0782670152639051, "supercell": 331, "dopant_chemical_potential": -8.521698665, "eform": 4.376510405000003, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 63bb2a81396a62322d529ddbf343ad89
username: fafb
key_value_pairs:
  {"name": "Se4W2_Pm_int2", "host": "W2Se4", "dopant": "Pm", "site": "int2", "depth": 0.0018489922380124388, "conv1": -0.701317, "conv2": -0.6640010000000001, "en1": -601.89324882, "en2": -643.71951079, "defecttype": "interstitial", "extension_factor": 2.4196652353239254, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 11, "converged": false}


unique_id: 9d540e8f461c823292b3dc35a4990e83
username: fafb
key_value_pairs:
  {"name": "Sn2_Y_int1", "host": "Sn2", "dopant": "Y", "site": "int1", "depth": -0.001318907620842774, "conv1": -0.00414701, "conv2": -0.00327635, "en1": -65.2375078, "en2": -65.29830834, "defecttype": "interstitial", "extension_factor": 1.4144069886592534, "supercell": 331, "dopant_chemical_potential": -6.42870606, "eform": -1.2213369700000063, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: c5abdd0c5645b3c060f20542a446a251
username: fafb
key_value_pairs:
  {"name": "Se4W2_As_ads0", "host": "W2Se4", "dopant": "As", "site": "ads0", "depth": 2.225834818722866, "conv1": -0.0035167, "conv2": -0.000200615, "en1": -685.7311437999999, "en2": -685.74365823, "defecttype": "adsorbate", "extension_factor": 0.9920946507688846, "supercell": 441, "dopant_chemical_potential": -4.681127165, "eform": 2.8118830449999246, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: c01069123d0bb147c1c36010a535bf39
username: fafb
key_value_pairs:
  {"name": "Se4W2_Re_int4", "host": "W2Se4", "dopant": "Re", "site": "int4", "depth": -0.8167048960147991, "conv1": -0.0500206, "conv2": -0.0159271, "en1": -691.79468968, "en2": -691.93608624, "defecttype": "interstitial", "extension_factor": 1.0785327241464004, "supercell": 441, "dopant_chemical_potential": -12.42760037, "eform": 4.365928239999967, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: 230ec0366f4fe80be4d69ce11803b2ca
username: fafb
key_value_pairs:
  {"name": "Se4W2_Co_ads1", "host": "W2Se4", "dopant": "Co", "site": "ads1", "depth": 1.3017219773536641, "conv1": -0.0514998, "conv2": -0.000438294, "en1": -688.52370861, "en2": -688.59690457, "defecttype": "adsorbate", "extension_factor": 0.7927188170119265, "supercell": 441, "dopant_chemical_potential": -7.035318725, "eform": 2.3128282649999825, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: 321048226002d04aaa8d5c4973cb2624
username: fafb
key_value_pairs:
  {"name": "Si2_Fe_ads0", "host": "Si2", "dopant": "Fe", "site": "ads0", "depth": 10.52639625592057, "conv1": -0.00394539, "conv2": -0.00162245, "en1": -87.50128690000001, "en2": -87.45833948, "defecttype": "adsorbate", "extension_factor": 0.9179041049352682, "supercell": 331, "dopant_chemical_potential": -8.24112909, "eform": 3.2379492799999934, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 34ccf389cc172fc1f914beb49a1d6823
username: fafb
key_value_pairs:
  {"name": "Si2_P_ads1", "host": "Si2", "dopant": "P", "site": "ads1", "depth": 4.92183609529009, "conv1": 0.0114444, "conv2": -0.0161757999999999, "en1": -88.07176639, "en2": -88.40398427, "defecttype": "adsorbate", "extension_factor": 1.114077419275866, "supercell": 331, "dopant_chemical_potential": -5.37555892, "eform": -0.5732656799999951, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 228d0baab6eca8ff390e9a01181926b2
username: fafb
key_value_pairs:
  {"name": "Te4W2_Nd_ads1", "host": "W2Te4", "dopant": "Nd", "site": "ads1", "depth": 2.2020878746585546, "conv1": -0.00370067, "conv2": -0.0003778409999999, "en1": -354.09287454, "en2": -354.12600121, "defecttype": "adsorbate", "extension_factor": 0.9330645746903704, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: 681c32798339574faf896dc34aebfd20
username: fafb
key_value_pairs:
  {"name": "Sn2_Cu_ads0", "host": "Sn2", "dopant": "Cu", "site": "ads0", "depth": 5.925747676212074, "conv1": 0.25043, "conv2": -0.0304145999999999, "en1": -60.48258837, "en2": -59.93998386, "defecttype": "adsorbate", "extension_factor": 0.9611185915901976, "supercell": 331, "dopant_chemical_potential": -3.7298232125, "eform": 1.4381046625000011, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: bbaad6119c883571d77b6bd6a79118a7
username: fafb
key_value_pairs:
  {"name": "Se4W2_N_int3", "host": "W2Se4", "dopant": "N", "site": "int3", "depth": 0.75718460514268, "conv1": -0.00473505, "conv2": -0.0021758, "en1": -689.04246753, "en2": -689.06882979, "defecttype": "interstitial", "extension_factor": 1.0919343845559633, "supercell": 441, "dopant_chemical_potential": -8.34141351, "eform": 3.146997829999981, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: f12a2dd830afdda4c05bd0942c8da164
username: fafb
key_value_pairs:
  {"name": "Si2_Sr_ads2", "host": "Si2", "dopant": "Sr", "site": "ads2", "depth": 8.992755910425545, "conv1": -0.00252327, "conv2": -0.00241006, "en1": -85.35768778, "en2": -85.39175316, "defecttype": "adsorbate", "extension_factor": 1.010332924426089, "supercell": 331, "dopant_chemical_potential": -1.6408387475, "eform": -1.295754742499993, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: cf4d3c84cc1a109e5b2bf276917ff788
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ca_ads2", "host": "ZrSe2", "dopant": "Ca", "site": "ads2", "depth": 1.9031547597453684, "conv1": -0.00377624, "conv2": -0.000543061, "en1": -177.85593598, "en2": -177.86980493, "defecttype": "adsorbate", "extension_factor": 0.9272485095929818, "supercell": 331, "dopant_chemical_potential": -1.9296010675, "eform": -1.888202972499999, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 7368b21a1617fcf42a3eae8171f5983f
username: fafb
key_value_pairs:
  {"name": "Te4W2_Pb_ads2", "host": "W2Te4", "dopant": "Pb", "site": "ads2", "depth": 1.8066335373360043, "conv1": 5.06277, "conv2": 0.182116, "en1": -360.70771561, "en2": -359.36998262, "defecttype": "adsorbate", "extension_factor": 1.0117072071612856, "supercell": 331, "dopant_chemical_potential": -3.554778985, "eform": -3.431729814999968, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": false}


unique_id: c332e4949130c11179a3e7ad7f5e1ec5
username: fafb
key_value_pairs:
  {"name": "Si2_Re_ads1", "host": "Si2", "dopant": "Re", "site": "ads1", "depth": 5.185197223712185, "conv1": 0.00406772, "conv2": -0.0180479, "en1": -91.18805988, "en2": -91.27998193, "defecttype": "adsorbate", "extension_factor": 0.8912402413911418, "supercell": 331, "dopant_chemical_potential": -12.42760037, "eform": 3.602778109999996, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 257dd6fd98a0df89ba2a83c5e337af41
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ce_ads1", "host": "ZrSe2", "dopant": "Ce", "site": "ads1", "depth": 2.085487209067448, "conv1": -0.2101239999999999, "conv2": -0.067967, "en1": -180.53351725, "en2": -180.95303289, "defecttype": "adsorbate", "extension_factor": 0.8952863819869665, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 6b7558309f456fcc61baecbacb669fa7
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Dy_int2", "host": "ZrSe2", "dopant": "Dy", "site": "int2", "depth": 1.3062869164146906, "conv1": -0.02571, "conv2": -0.00323894, "en1": -179.45900628, "en2": -179.77473467, "defecttype": "adsorbate", "extension_factor": 1.2429321472593924, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 59c92f0cee6fb9767fc520f05b1ab72a
username: fafb
key_value_pairs:
  {"name": "Se4W2_Gd_ads2", "host": "W2Se4", "dopant": "Gd", "site": "ads2", "depth": 1.5905959424657004, "conv1": -0.00215413, "conv2": -0.000297444, "en1": -688.06307638, "en2": -688.31510265, "defecttype": "adsorbate", "extension_factor": 0.8398611963807712, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": -1, "converged": true}


unique_id: 612650f2540334a0d4a9ff9a3f7cca30
username: fafb
key_value_pairs:
  {"name": "Sn2_Pt_ads2", "host": "Sn2", "dopant": "Pt", "site": "ads2", "depth": 0.2966995894225583, "conv1": -0.038159, "conv2": -0.000520057, "en1": -64.4620302, "en2": -64.63335811, "defecttype": "interstitial", "extension_factor": 1.0753743947179593, "supercell": 331, "dopant_chemical_potential": -6.1156370275, "eform": -0.8694557725000038, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: b44a1ffe2825c3b58306041409efe916
username: fafb
key_value_pairs:
  {"name": "Sn2_Al_ads0", "host": "Sn2", "dopant": "Al", "site": "ads0", "depth": 6.622954785913353, "conv1": -0.00438945, "conv2": -0.000334557, "en1": -59.82210022, "en2": -59.79762395, "defecttype": "adsorbate", "extension_factor": 1.0393936873190246, "supercell": 331, "dopant_chemical_potential": -3.7374191225, "eform": 1.588060482499997, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: f0675e0878acb8d76018502819a0e861
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ti_ads1", "host": "W2Te4", "dopant": "Ti", "site": "ads1", "depth": 2.0802198148987743, "conv1": -0.003019, "conv2": -0.000198178, "en1": -356.05551053, "en2": -356.08186378, "defecttype": "adsorbate", "extension_factor": 0.964442420192517, "supercell": 331, "dopant_chemical_potential": -7.834724325, "eform": 4.136334365000014, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 4, "converged": true}


unique_id: c660c2cd480bd9328222afe99fe6d9a6
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ir_int4", "host": "W2Te4", "dopant": "Ir", "site": "int4", "depth": -0.6076004786750815, "conv1": -0.00164694, "conv2": -0.000837866, "en1": -358.05143168, "en2": -358.17453727, "defecttype": "interstitial", "extension_factor": 1.0518444038034085, "supercell": 331, "dopant_chemical_potential": -8.8569808225, "eform": 3.0659173725000333, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: eb8ba39a58da589157ea10c40a447c86
username: fafb
key_value_pairs:
  {"name": "Te4W2_Os_ads2", "host": "W2Te4", "dopant": "Os", "site": "ads2", "depth": 1.5906419227839217, "conv1": 0.220565, "conv2": -0.000985078, "en1": -357.3921022, "en2": -357.62728585, "defecttype": "adsorbate", "extension_factor": 0.9530560812857553, "supercell": 331, "dopant_chemical_potential": -11.25578988, "eform": 6.011977849999986, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": false}


unique_id: c5a84b70b582ce2237df5a57c5ae7720
username: fafb
key_value_pairs:
  {"name": "Se4W2_Yb_ads1", "host": "W2Se4", "dopant": "Yb", "site": "ads1", "depth": 2.1332710654084677, "conv1": 0.00224922, "conv2": -0.0267827, "en1": -684.76541385, "en2": -684.82285333, "defecttype": "adsorbate", "extension_factor": 0.9349925706346496, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: f100acf02fde58b9a81fb2cf30a507b6
username: fafb
key_value_pairs:
  {"name": "Te4W2_Mn_ads1", "host": "W2Te4", "dopant": "Mn", "site": "ads1", "depth": 2.028674298096601, "conv1": -0.00275578, "conv2": -7.45099e-05, "en1": -357.8254506, "en2": -357.84349657, "defecttype": "adsorbate", "extension_factor": 0.9921829207905514, "supercell": 331, "dopant_chemical_potential": -8.9133661725, "eform": 3.4533434224999926, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": -5, "converged": true}


unique_id: d4a6e5c2a12ee3404f5ccdd953bcb2c1
username: fafb
key_value_pairs:
  {"name": "Se4W2_Mo_int4", "host": "W2Se4", "dopant": "Mo", "site": "int4", "depth": -0.8037109413247179, "conv1": -0.0307297, "conv2": 0.00518519, "en1": -690.67030796, "en2": -690.94144433, "defecttype": "interstitial", "extension_factor": 1.0575033604924755, "supercell": 441, "dopant_chemical_potential": -10.90733766, "eform": 3.8403074400000072, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 9bc9acb9dfae2224751676602581793d
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ge_ads0", "host": "W2Se4", "dopant": "Ge", "site": "ads0", "depth": 2.288715740818933, "conv1": -0.00375535, "conv2": -8.07026e-05, "en1": -685.61237783, "en2": -685.61932367, "defecttype": "adsorbate", "extension_factor": 1.0092097336144106, "supercell": 441, "dopant_chemical_potential": -4.507869405, "eform": 2.762959845000004, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: 1d6d195ed1ac4b516b191d04f127ce6c
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ni_ads2", "host": "W2Se4", "dopant": "Ni", "site": "ads2", "depth": 1.2713126976424043, "conv1": -0.00310823, "conv2": -0.000343933, "en1": -687.91141435, "en2": -687.92888501, "defecttype": "adsorbate", "extension_factor": 0.8516845343608517, "supercell": 441, "dopant_chemical_potential": -5.469610195, "eform": 1.4151392949999302, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 6f57173092b9ee56f6912ae1bb6d72ae
username: fafb
key_value_pairs:
  {"name": "Si2_H_int0", "host": "Si2", "dopant": "H", "site": "int0", "depth": -0.0010529579421489426, "conv1": 0.00111245, "conv2": -0.00178994, "en1": -84.93857454, "en2": -85.46529846, "defecttype": "interstitial", "extension_factor": 3.8608262445074337, "supercell": 331, "dopant_chemical_potential": -3.3953663975, "eform": 0.3852276075000009, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: d1a0fb170f39f9f305717fd1ccdacfde
username: fafb
key_value_pairs:
  {"name": "Se4W2_Mg_ads1", "host": "W2Se4", "dopant": "Mg", "site": "ads1", "depth": 2.10517895991477, "conv1": -0.00203228, "conv2": -6.617520000000001e-05, "en1": -683.87245301, "en2": -683.88426648, "defecttype": "adsorbate", "extension_factor": 1.0039884379100514, "supercell": 441, "dopant_chemical_potential": -1.502700195, "eform": 1.492847825000024, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: 8e9cdc0e12106d376f51497689b1fd6d
username: fafb
key_value_pairs:
  {"name": "Se2Zr_C_ads2", "host": "ZrSe2", "dopant": "C", "site": "ads2", "depth": 1.021165806785871, "conv1": 0.00470444, "conv2": -0.0004072819999999, "en1": -178.64838999, "en2": -178.78310152, "defecttype": "adsorbate", "extension_factor": 1.1086289075373454, "supercell": 331, "dopant_chemical_potential": -9.2282470075, "eform": 4.497146377499987, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: ecb917c8d823570314f128d714ecdc8c
username: fafb
key_value_pairs:
  {"name": "Si2_Br_int1", "host": "Si2", "dopant": "Br", "site": "int1", "depth": 0.0585245599650752, "conv1": -0.10751, "conv2": -0.0236608, "en1": -78.68098745, "en2": -78.99037242, "defecttype": "interstitial", "extension_factor": 2.00088420250758, "supercell": 331, "dopant_chemical_potential": -1.64240752625, "eform": 5.107194776250001, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: d8cce8328fcdc3bb7126e864d64eb208
username: fafb
key_value_pairs:
  {"name": "Se4W2_V_ads2", "host": "W2Se4", "dopant": "V", "site": "ads2", "depth": 1.4403087512397037, "conv1": 0.0157864, "conv2": -0.0045013999999999, "en1": -690.04065896, "en2": -690.17494841, "defecttype": "adsorbate", "extension_factor": 0.915772748392964, "supercell": 441, "dopant_chemical_potential": -8.99443121, "eform": 2.693896910000019, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 5, "converged": true}


unique_id: f21a2445b51a3dccdcb932cdb34711f8
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Os_ads2", "host": "ZrSe2", "dopant": "Os", "site": "ads2", "depth": 1.105783022442473, "conv1": 0.00258015, "conv2": -0.0006805839999999, "en1": -183.0572616, "en2": -183.07585598, "defecttype": "adsorbate", "extension_factor": 0.7859730495774182, "supercell": 331, "dopant_chemical_potential": -11.25578988, "eform": 2.2319347899999884, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 3083cc618a753f0347715e4fbc54c02f
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Mn_ads1", "host": "ZrSe2", "dopant": "Mn", "site": "ads1", "depth": 1.6368327737340496, "conv1": -0.00146499, "conv2": -0.00173888, "en1": -181.88020418, "en2": -181.90278384, "defecttype": "adsorbate", "extension_factor": 0.8777813706019172, "supercell": 331, "dopant_chemical_potential": -8.9133661725, "eform": 1.0625832224999758, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: c226b27c10396e587eb741f452e586a2
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ti_ads1", "host": "ZrSe2", "dopant": "Ti", "site": "ads1", "depth": 1.6440485965864837, "conv1": -0.0323082, "conv2": 0.00165091, "en1": -180.87507234, "en2": -181.03705636, "defecttype": "adsorbate", "extension_factor": 0.8382317295963917, "supercell": 331, "dopant_chemical_potential": -7.834724325, "eform": 0.8496688549999796, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: d65b06069f707819eb9a7760d4d5ef04
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ce_ads1", "host": "W2Te4", "dopant": "Ce", "site": "ads1", "depth": 2.254018581483991, "conv1": 0.0435411, "conv2": 0.000687495, "en1": -355.26393951, "en2": -355.28093559, "defecttype": "adsorbate", "extension_factor": 0.9506000786206952, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: a50ba2f8d1010d196440daf95eb1a6dc
username: fafb
key_value_pairs:
  {"name": "Sn2_Be_ads0", "host": "Sn2", "dopant": "Be", "site": "ads0", "depth": 6.29118522707904, "conv1": -0.0042246, "conv2": 0.00198218, "en1": -58.58076506, "en2": -58.56129659, "defecttype": "adsorbate", "extension_factor": 1.0116750075604488, "supercell": 331, "dopant_chemical_potential": -3.758531975, "eform": 2.845500695000001, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: b73b1c0b827568aa48db25cc411dedbc
username: fafb
key_value_pairs:
  {"name": "Si2_Bi_ads0", "host": "Si2", "dopant": "Bi", "site": "ads0", "depth": 11.399028017514683, "conv1": -0.331594, "conv2": -1.51124, "en1": -85.99905890000001, "en2": -87.61458224, "defecttype": "adsorbate", "extension_factor": 0.9932760008904572, "supercell": 331, "dopant_chemical_potential": -3.8828783716666666, "eform": -1.2765441983333372, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": -2, "converged": false}


unique_id: d66f04214f012880fc4d88e9193a9205
username: fafb
key_value_pairs:
  {"name": "Si2_Rb_ads2", "host": "Si2", "dopant": "Rb", "site": "ads2", "depth": 11.709031619765135, "conv1": -0.00488316, "conv2": -0.000426523, "en1": -84.69905039, "en2": -84.74963013, "defecttype": "adsorbate", "extension_factor": 1.0802305999374082, "supercell": 331, "dopant_chemical_potential": -0.933634225, "eform": -1.3608362349999994, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: a98f0557df994796b827c6346bcfbe61
username: fafb
key_value_pairs:
  {"name": "Se2Zr_La_int0", "host": "ZrSe2", "dopant": "La", "site": "int0", "depth": -0.15680041552543364, "conv1": -0.0676716, "conv2": 0.222509, "en1": -177.80113453, "en2": -178.25742234, "defecttype": "interstitial", "extension_factor": 1.4364814886862831, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 2800ba439ae09c8af813947510d39648
username: fafb
key_value_pairs:
  {"name": "Te4W2_Cd_ads0", "host": "W2Te4", "dopant": "Cd", "site": "ads0", "depth": 2.711023252097659, "conv1": -0.00369704, "conv2": -0.00030366, "en1": -352.36636174, "en2": -352.39995494, "defecttype": "adsorbate", "extension_factor": 1.1069922179962628, "supercell": 331, "dopant_chemical_potential": -0.76510757, "eform": 0.7486264500000196, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 4d7d0a29923fabca5b79d6af8556cf4b
username: fafb
key_value_pairs:
  {"name": "Si2_Nd_int1", "host": "Si2", "dopant": "Nd", "site": "int1", "depth": -0.0009025046550825452, "conv1": -0.00364616, "conv2": -0.0047899, "en1": -83.87978507, "en2": -83.92240148, "defecttype": "interstitial", "extension_factor": 1.9195255457801284, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: af34d96935c640208e58af365b4e81ec
username: fafb
key_value_pairs:
  {"name": "Sn2_F_ads0", "host": "Sn2", "dopant": "F", "site": "ads0", "depth": 5.306622289956062, "conv1": -0.000765849, "conv2": -0.0120159999999999, "en1": -62.66429026, "en2": -62.72245262, "defecttype": "adsorbate", "extension_factor": 1.0142552473719082, "supercell": 331, "dopant_chemical_potential": -1.8299670325, "eform": -3.2442202775, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 93c774b11212a936f5361181e2a0041f
username: fafb
key_value_pairs:
  {"name": "Sn2_Hg_ads2", "host": "Sn2", "dopant": "Hg", "site": "ads2", "depth": 2.9400592738724263, "conv1": -0.00466229, "conv2": -0.00357742, "en1": -57.81781228, "en2": -58.20208824, "defecttype": "adsorbate", "extension_factor": 2.1498024761580394, "supercell": 331, "dopant_chemical_potential": -0.183595435, "eform": -0.3702274950000026, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 5fa48e6698057be346e8a2d28909060f
username: fafb
key_value_pairs:
  {"name": "Se4W2_P_ads0", "host": "W2Se4", "dopant": "P", "site": "ads0", "depth": 2.1432590669375804, "conv1": -0.0047621, "conv2": 5.2934e-06, "en1": -686.12663046, "en2": -686.13646969, "defecttype": "adsorbate", "extension_factor": 0.9858035900484868, "supercell": 441, "dopant_chemical_potential": -5.37555892, "eform": 3.1135033399999616, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: e2b309e725e0062504b4f66fe005cf7d
username: fafb
key_value_pairs:
  {"name": "Se4W2_Cl_ads2", "host": "W2Se4", "dopant": "Cl", "site": "ads2", "depth": 2.0136508019680166, "conv1": -0.00387681, "conv2": -0.010738, "en1": -685.32984926, "en2": -685.3769984, "defecttype": "adsorbate", "extension_factor": 1.211951486942975, "supercell": 441, "dopant_chemical_potential": -1.84984151, "eform": 0.3472572199999275, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": -1, "converged": true}


unique_id: 55f51b352356bb5f8f2713e307711672
username: fafb
key_value_pairs:
  {"name": "Si2_S_ads2", "host": "Si2", "dopant": "S", "site": "ads2", "depth": 3.2010000790620787, "conv1": -0.00197608, "conv2": -0.0002769079999999, "en1": -87.70273757, "en2": -87.87503889, "defecttype": "adsorbate", "extension_factor": 4.213377608197733, "supercell": 331, "dopant_chemical_potential": -3.50545684, "eform": -1.9144223799999984, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 35476648eb3befaf15eabe9a4dd04a31
username: fafb
key_value_pairs:
  {"name": "Te4W2_Hf_int4", "host": "W2Te4", "dopant": "Hf", "site": "int4", "depth": -0.767529729821228, "conv1": -0.012787, "conv2": 0.0196890999999999, "en1": -357.88237438, "en2": -357.9550941, "defecttype": "interstitial", "extension_factor": 1.0918565513524645, "supercell": 331, "dopant_chemical_potential": -9.92359994, "eform": 4.351979660000009, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 96e6676e57890a3abf68c6502a7f704e
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Xe_int2", "host": "ZrSe2", "dopant": "Xe", "site": "int2", "depth": 1.1296692213279038, "conv1": 0.109649, "conv2": 0.221501, "en1": -168.54269278, "en2": -169.00835964, "defecttype": "adsorbate", "extension_factor": 1.1366881176153731, "supercell": 331, "dopant_chemical_potential": -0.04017684, "eform": 5.083818089999979, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: fb4112bf3d0bb26913b77334822a2cee
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Y_int2", "host": "ZrSe2", "dopant": "Y", "site": "int2", "depth": 1.4601596924514424, "conv1": -0.00124469, "conv2": 0.00807042, "en1": -181.68140686, "en2": -181.67217407, "defecttype": "adsorbate", "extension_factor": 1.310279971954932, "supercell": 331, "dopant_chemical_potential": -6.42870606, "eform": -1.1914671200000235, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: b007feef561cdd71df24e765f49a14d1
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ho_int4", "host": "W2Se4", "dopant": "Ho", "site": "int4", "depth": -0.924594708128464, "conv1": -0.353583, "conv2": 0.0133572999999999, "en1": -684.17317297, "en2": -684.71838221, "defecttype": "interstitial", "extension_factor": 1.1113564315475837, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: 4baa5e47771de38af3a003f799712d37
username: fafb
key_value_pairs:
  {"name": "Sn2_Li_ads0", "host": "Sn2", "dopant": "Li", "site": "ads0", "depth": 6.772661826124069, "conv1": -0.00458387, "conv2": 4.20394e-05, "en1": -59.42388907, "en2": -59.4133157, "defecttype": "adsorbate", "extension_factor": 0.9973237283185488, "supercell": 331, "dopant_chemical_potential": -1.90645214, "eform": 0.1414017500000011, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: c88110e55088d37830d3ac7e208be822
username: fafb
key_value_pairs:
  {"name": "Sn2_Pr_ads0", "host": "Sn2", "dopant": "Pr", "site": "ads0", "depth": 6.374833692439155, "conv1": -0.00309824, "conv2": -0.00628907, "en1": -60.28742141, "en2": -60.28982723, "defecttype": "adsorbate", "extension_factor": 0.929241938179596, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: d2557704ee359c02a22f95bca8c28082
username: fafb
key_value_pairs:
  {"name": "Se4W2_Li_int2", "host": "W2Se4", "dopant": "Li", "site": "int2", "depth": -0.05865395808882294, "conv1": 0.000143277, "conv2": 0.00295997, "en1": -681.50230308, "en2": -681.55438226, "defecttype": "interstitial", "extension_factor": 1.026346386192379, "supercell": 441, "dopant_chemical_potential": -1.90645214, "eform": 4.226483989999964, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 2ae801e90ccb21a4aceeb6a4e2b52fc9
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Sr_int2", "host": "ZrSe2", "dopant": "Sr", "site": "int2", "depth": 1.9848385068366357, "conv1": -0.0642565, "conv2": -0.00204684, "en1": -177.65371924, "en2": -177.74257777, "defecttype": "adsorbate", "extension_factor": 1.5734833736014329, "supercell": 331, "dopant_chemical_potential": -1.6408387475, "eform": -2.049738132500009, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: bad3b2ce0e32db8813e7272fd7665615
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Cd_ads0", "host": "ZrSe2", "dopant": "Cd", "site": "ads0", "depth": 2.851977810614489, "conv1": -0.00367777, "conv2": -9.67813e-05, "en1": -174.10315855, "en2": -174.13256366, "defecttype": "adsorbate", "extension_factor": 1.0412260223476562, "supercell": 331, "dopant_chemical_potential": -0.76510757, "eform": 0.6845447999999997, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 68afcf992312cb5913132d92233c887a
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Fe_int0", "host": "ZrSe2", "dopant": "Fe", "site": "int0", "depth": 3.602909532637036e-06, "conv1": -0.00210098, "conv2": -0.00067973, "en1": -179.4086703, "en2": -179.87813949, "defecttype": "interstitial", "extension_factor": 1.2348727298565787, "supercell": 331, "dopant_chemical_potential": -8.24112909, "eform": 2.414990489999992, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": -2, "converged": true}


unique_id: 8425edc869a861984beff7cc51cb3c6d
username: fafb
key_value_pairs:
  {"name": "Te4W2_Rh_int4", "host": "W2Te4", "dopant": "Rh", "site": "int4", "depth": -0.9761995242713862, "conv1": -0.020393, "conv2": 0.00367989, "en1": -357.19888572, "en2": -357.20165293, "defecttype": "interstitial", "extension_factor": 1.0507152441968326, "supercell": 331, "dopant_chemical_potential": -7.24930329, "eform": 2.4311241799999834, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 27a4a7869014134b11590bcb45dc0d54
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ru_int3", "host": "W2Se4", "dopant": "Ru", "site": "int3", "depth": 0.8668877007445801, "conv1": -0.375905, "conv2": -0.0679079, "en1": -678.88485773, "en2": -684.22053863, "defecttype": "interstitial", "extension_factor": 1.2797057004046923, "supercell": 441, "dopant_chemical_potential": -9.241992205, "eform": 8.895867685000011, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": false}


unique_id: c7ae8db8cf04edbeb83ef0bb13e699cd
username: fafb
key_value_pairs:
  {"name": "Sn2_Cl_int0", "host": "Sn2", "dopant": "Cl", "site": "int0", "depth": -0.09452520550641545, "conv1": -0.0803931, "conv2": -0.00359701, "en1": -62.09288565, "en2": -62.24868271, "defecttype": "interstitial", "extension_factor": 4.671643871158052, "supercell": 331, "dopant_chemical_potential": -1.84984151, "eform": -2.7505758899999977, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 3a1fcb7cc633771bba4720c88a07e6d6
username: fafb
key_value_pairs:
  {"name": "Se4W2_Lu_ads0", "host": "W2Se4", "dopant": "Lu", "site": "ads0", "depth": 2.4797691184679667, "conv1": -0.00482845, "conv2": 0.0004480219999999, "en1": -685.63161393, "en2": -685.63868535, "defecttype": "adsorbate", "extension_factor": 0.9654298446396736, "supercell": 441, "dopant_chemical_potential": -4.452474715, "eform": 2.688203475000029, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 30696db8fa37cf6614e0460218a0d80a
username: fafb
key_value_pairs:
  {"name": "Se4W2_Nd_ads0", "host": "W2Se4", "dopant": "Nd", "site": "ads0", "depth": 2.4226225869687203, "conv1": -0.000673729, "conv2": -9.65047e-05, "en1": -685.68815917, "en2": -685.7042572, "defecttype": "adsorbate", "extension_factor": 0.9303601797760186, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: fe17e7f74aa4a861b5090eff682da354
username: fafb
key_value_pairs:
  {"name": "Te4W2_Co_ads0", "host": "W2Te4", "dopant": "Co", "site": "ads0", "depth": 2.1133544077882704, "conv1": -0.00284623, "conv2": -7.74105e-05, "en1": -354.91688513, "en2": -354.93859389, "defecttype": "adsorbate", "extension_factor": 0.9536918510945124, "supercell": 331, "dopant_chemical_potential": -7.035318725, "eform": 4.480198655000012, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: f64d0c9534f88315edaec1d6a85840a6
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Tc_ads0", "host": "ZrSe2", "dopant": "Tc", "site": "ads0", "depth": 2.499241613242565, "conv1": -0.0117883, "conv2": 0.00195252, "en1": -178.97566847, "en2": -179.09741893, "defecttype": "adsorbate", "extension_factor": 0.9657729950815684, "supercell": 331, "dopant_chemical_potential": -10.341723195, "eform": 5.296305154999985, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 99ce8cd2a54786b8fea7657dee8258d0
username: fafb
key_value_pairs:
  {"name": "Se4W2_Pd_int3", "host": "W2Se4", "dopant": "Pd", "site": "int3", "depth": 1.2179802755601352, "conv1": -0.498205, "conv2": 0.0215025999999999, "en1": -678.96148379, "en2": -680.91727071, "defecttype": "adsorbate", "extension_factor": 1.2728677445044092, "supercell": 441, "dopant_chemical_potential": -5.223210975, "eform": 8.18035437499995, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 2, "converged": false}


unique_id: cf2e8164fda1b16bb32908260453ef39
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Sc_ads1", "host": "ZrSe2", "dopant": "Sc", "site": "ads1", "depth": 1.6323583526322876, "conv1": -0.00237465, "conv2": -0.00465742, "en1": -180.58239493, "en2": -180.72210783, "defecttype": "adsorbate", "extension_factor": 0.8362939543189595, "supercell": 331, "dopant_chemical_potential": -6.249091255, "eform": -0.4210156850000111, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 9e70462aee15a5084bb8f25f2a629775
username: fafb
key_value_pairs:
  {"name": "Te4W2_As_ads1", "host": "W2Te4", "dopant": "As", "site": "ads1", "depth": 1.96745778697419, "conv1": -0.00263876, "conv2": -0.000119935, "en1": -353.96511830000003, "en2": -353.98034895, "defecttype": "adsorbate", "extension_factor": 1.0217116231546723, "supercell": 331, "dopant_chemical_potential": -4.681127165, "eform": 3.084252035, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 7ae8744692a429f75c682d949de7dd6b
username: fafb
key_value_pairs:
  {"name": "Si2_Ir_ads0", "host": "Si2", "dopant": "Ir", "site": "ads0", "depth": 6.295027591992537, "conv1": 0.292662, "conv2": 0.00104963, "en1": -87.37989921, "en2": -87.19435718, "defecttype": "adsorbate", "extension_factor": 0.9858390077323012, "supercell": 331, "dopant_chemical_potential": -8.8569808225, "eform": 4.117783312500004, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: c5c779109f81154f1952b9f723137399
username: fafb
key_value_pairs:
  {"name": "Sn2_Ca_int1", "host": "Sn2", "dopant": "Ca", "site": "int1", "depth": -0.00109513593562481, "conv1": -0.00277171, "conv2": 5.0297700000000005e-05, "en1": -60.26662879999999, "en2": -60.28778002, "defecttype": "interstitial", "extension_factor": 1.2849846973006769, "supercell": 331, "dopant_chemical_potential": -1.9296010675, "eform": -0.7099136425000003, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 2d34ef0ab5b53630a2d6391575d60b7a
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Au_ads0", "host": "ZrSe2", "dopant": "Au", "site": "ads0", "depth": 2.528924995211561, "conv1": -0.0021796, "conv2": 0.00092122, "en1": -175.17145489, "en2": -175.19624563, "defecttype": "adsorbate", "extension_factor": 0.9720415313285062, "supercell": 331, "dopant_chemical_potential": -3.2074311425, "eform": 2.063186402499995, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 6253220e34da175c58951b412baa58f0
username: fafb
key_value_pairs:
  {"name": "Se2Zr_O_ads2", "host": "ZrSe2", "dopant": "O", "site": "ads2", "depth": 0.9941731644281588, "conv1": -0.303045, "conv2": -0.240388, "en1": -177.50835019, "en2": -177.97615781, "defecttype": "interstitial", "extension_factor": 1.0514501598610464, "supercell": 331, "dopant_chemical_potential": -4.953416425, "eform": 1.0292595049999989, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 525a30679dde85a43a4dc1ec39efcb60
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ba_int0", "host": "ZrSe2", "dopant": "Ba", "site": "int0", "depth": -0.05055422183418034, "conv1": 0.00277574, "conv2": -0.031291, "en1": -172.3450339, "en2": -172.63930319, "defecttype": "interstitial", "extension_factor": 1.4786566151476612, "supercell": 331, "dopant_chemical_potential": -1.90654936, "eform": 3.3192470599999955, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: cc16c4a8a90e74fda6cf925320c8b00f
username: fafb
key_value_pairs:
  {"name": "Se2Zr_H_ads1", "host": "ZrSe2", "dopant": "H", "site": "ads1", "depth": 1.0364773663454065, "conv1": -0.00413157, "conv2": -0.00451289, "en1": -176.50553833, "en2": -176.50726718, "defecttype": "adsorbate", "extension_factor": 0.9937905383155698, "supercell": 331, "dopant_chemical_potential": -3.3953663975, "eform": 0.9401001074999744, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: cd9463140e892b1ad95166582a1ac336
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Cr_int0", "host": "ZrSe2", "dopant": "Cr", "site": "int0", "depth": -0.0008388413355200664, "conv1": 0.0220585, "conv2": -0.00413951, "en1": -180.33289408, "en2": -180.46509078, "defecttype": "interstitial", "extension_factor": 1.265002196115619, "supercell": 331, "dopant_chemical_potential": -9.512811205, "eform": 3.099721314999991, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": -4, "converged": true}


unique_id: cc490b91826e6992d7da71d09c121175
username: fafb
key_value_pairs:
  {"name": "Te4W2_Tc_ads0", "host": "W2Te4", "dopant": "Tc", "site": "ads0", "depth": 2.3548053222787426, "conv1": -0.00262118, "conv2": -9.13103e-05, "en1": -356.34798496, "en2": -356.35765582, "defecttype": "adsorbate", "extension_factor": 0.993817860480762, "supercell": 331, "dopant_chemical_potential": -10.341723195, "eform": 6.367541195000015, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 5, "converged": true}


unique_id: f534dd5bb4e32011059ce59dbb533002
username: fafb
key_value_pairs:
  {"name": "Te4W2_Bi_int4", "host": "W2Te4", "dopant": "Bi", "site": "int4", "depth": -0.8030131705362679, "conv1": -5.70386, "conv2": 7.5141, "en1": -367.95843999, "en2": -360.44553592, "defecttype": "interstitial", "extension_factor": 1.1705902677070912, "supercell": 331, "dopant_chemical_potential": -3.8828783716666666, "eform": -4.179183728333324, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": false}


unique_id: 76ab00d5c3b37ea3f574572cfd7b7024
username: fafb
key_value_pairs:
  {"name": "Sn2_K_ads1", "host": "Sn2", "dopant": "K", "site": "ads1", "depth": 6.36083319943139, "conv1": -0.000417909, "conv2": -0.00458026, "en1": -59.64877624, "en2": -59.60685489, "defecttype": "adsorbate", "extension_factor": 1.036077047247774, "supercell": 331, "dopant_chemical_potential": -1.04398594, "eform": -0.9146036400000016, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 9ff5801b2376d80e00541d039418292e
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Co_ads0", "host": "ZrSe2", "dopant": "Co", "site": "ads0", "depth": 2.3856089542615853, "conv1": -0.00731773, "conv2": -0.00162197, "en1": -177.28713787, "en2": -177.34001291, "defecttype": "adsorbate", "extension_factor": 0.9644814159248244, "supercell": 331, "dopant_chemical_potential": -7.035318725, "eform": 3.747306704999975, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 9837453f7ea821a7c35d83e8a1337cba
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Cs_int2", "host": "ZrSe2", "dopant": "Cs", "site": "int2", "depth": 2.1943808199874315, "conv1": -1.8461, "conv2": -0.00295705, "en1": -175.47021612, "en2": -177.15681339, "defecttype": "adsorbate", "extension_factor": 1.745595625447799, "supercell": 331, "dopant_chemical_potential": -0.847900625, "eform": -2.256911875000009, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: d9bad0051bc9611796d2ceaafad63c50
username: fafb
key_value_pairs:
  {"name": "Sn2_Tm_int1", "host": "Sn2", "dopant": "Tm", "site": "int1", "depth": 0.0003685237726730051, "conv1": -0.00225787, "conv2": 5.7277e-05, "en1": -63.04501212, "en2": -63.10927581, "defecttype": "interstitial", "extension_factor": 1.4252298072486214, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: bddaf6fa560095d1f8828a990a6f7124
username: fafb
key_value_pairs:
  {"name": "Te4W2_Cu_int3", "host": "W2Te4", "dopant": "Cu", "site": "int3", "depth": -0.23875631110564477, "conv1": -0.0474958, "conv2": -0.000119165, "en1": -354.27274961, "en2": -354.55957863, "defecttype": "interstitial", "extension_factor": 1.024365480380524, "supercell": 331, "dopant_chemical_potential": -3.7298232125, "eform": 1.55371840250003, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 5f34d3fd0c232b841f4f2212b6bee2d1
username: fafb
key_value_pairs:
  {"name": "Te4W2_Au_ads0", "host": "W2Te4", "dopant": "Au", "site": "ads0", "depth": 2.2983999837889426, "conv1": -0.00380062, "conv2": -2.63573e-05, "en1": -353.22460487, "en2": -353.23925251, "defecttype": "adsorbate", "extension_factor": 0.9903310211524206, "supercell": 331, "dopant_chemical_potential": -3.2074311425, "eform": 2.3516524525000344, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: af4d870b2f58a5b9193ab90dc4398c21
username: fafb
key_value_pairs:
  {"name": "Si2_Hg_ads1", "host": "Si2", "dopant": "Hg", "site": "ads1", "depth": 6.120609448201454, "conv1": -0.00399335, "conv2": -0.00130785, "en1": -82.45261568, "en2": -82.53764204, "defecttype": "adsorbate", "extension_factor": 1.5472473258774968, "supercell": 331, "dopant_chemical_potential": -0.183595435, "eform": 0.101113065000006, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 8e7c32c623d4fcd347e4768627c2cf56
username: fafb
key_value_pairs:
  {"name": "Si2_Lu_int1", "host": "Si2", "dopant": "Lu", "site": "int1", "depth": -0.000676315061293223, "conv1": -0.0013047, "conv2": 0.00220676, "en1": -84.93155321, "en2": -84.96177831, "defecttype": "interstitial", "extension_factor": 1.8928880592460344, "supercell": 331, "dopant_chemical_potential": -4.452474715, "eform": 1.945856075000001, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: adf8bad6878afd329ceb354011ad62db
username: fafb
key_value_pairs:
  {"name": "Te4W2_Sc_ads1", "host": "W2Te4", "dopant": "Sc", "site": "ads1", "depth": 2.092099383283858, "conv1": -0.0033455, "conv2": 3.40973e-07, "en1": -355.43512124, "en2": -355.46966933, "defecttype": "adsorbate", "extension_factor": 0.9538153199377504, "supercell": 331, "dopant_chemical_potential": -6.249091255, "eform": 3.162895745000018, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: 485192ece8c62038450478173e6bc19a
username: fafb
key_value_pairs:
  {"name": "Sn2_Pb_int1", "host": "Sn2", "dopant": "Pb", "site": "int1", "depth": 0.24696094453843528, "conv1": -0.667656, "conv2": -0.7244520000000001, "en1": -61.23889045, "en2": -62.45123524, "defecttype": "interstitial", "extension_factor": 1.2784426606224022, "supercell": 331, "dopant_chemical_potential": -3.554778985, "eform": -1.2481909450000033, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: de0f1d7631a414929e896f4cf1fcc2e2
username: fafb
key_value_pairs:
  {"name": "Se2Zr_As_ads1", "host": "ZrSe2", "dopant": "As", "site": "ads1", "depth": 1.6428966333293462, "conv1": -0.00329491, "conv2": -0.00284475, "en1": -177.89078867, "en2": -177.91364842, "defecttype": "adsorbate", "extension_factor": 0.9546105016707036, "supercell": 331, "dopant_chemical_potential": -4.681127165, "eform": 0.8194796350000013, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 49bf3b72b81b17770265c54cf7aa0e7d
username: fafb
key_value_pairs:
  {"name": "Se4W2_Er_ads1", "host": "W2Se4", "dopant": "Er", "site": "ads1", "depth": 2.159058553535482, "conv1": -0.00387845, "conv2": -0.00330071, "en1": -685.81542703, "en2": -686.10485678, "defecttype": "adsorbate", "extension_factor": 0.9346888242110488, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: d79428497b933a4f2c44f6d4beae2ad5
username: fafb
key_value_pairs:
  {"name": "Te4W2_Pm_ads1", "host": "W2Te4", "dopant": "Pm", "site": "ads1", "depth": 2.192357267044334, "conv1": -0.00288047, "conv2": -0.000586222, "en1": -353.99287212, "en2": -354.02896, "defecttype": "adsorbate", "extension_factor": 0.943188083696009, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: afcd9978698d8269c2439619e6139ba2
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ga_ads1", "host": "ZrSe2", "dopant": "Ga", "site": "ads1", "depth": 2.1265077872905294, "conv1": -0.00350214, "conv2": -0.00267392, "en1": -176.61727101, "en2": -176.62618490000003, "defecttype": "adsorbate", "extension_factor": 1.0610570195683078, "supercell": 331, "dopant_chemical_potential": -2.92144759375, "eform": 0.3472635837499896, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: cce549d3df44e39b3ae36b46e837fb0b
username: fafb
key_value_pairs:
  {"name": "Sn2_Ag_ads0", "host": "Sn2", "dopant": "Ag", "site": "ads0", "depth": 6.425957732435985, "conv1": -0.0030091, "conv2": -0.0012946, "en1": -59.27107229, "en2": -59.27164524, "defecttype": "adsorbate", "extension_factor": 0.9694386376137926, "supercell": 331, "dopant_chemical_potential": -2.7174974175, "eform": 1.0941174875000017, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: c2fcb76c3fe7b5604e3be7af952a6f06
username: fafb
key_value_pairs:
  {"name": "Te4W2_Tb_ads1", "host": "W2Te4", "dopant": "Tb", "site": "ads1", "depth": 2.1182220480266496, "conv1": -0.00341639, "conv2": 0.00021743, "en1": -353.69846793, "en2": -353.71566506, "defecttype": "adsorbate", "extension_factor": 0.9244253528045658, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: c98c7471a371d286074c10e3238b2347
username: fafb
key_value_pairs:
  {"name": "Sn2_Rb_ads1", "host": "Sn2", "dopant": "Rb", "site": "ads1", "depth": 6.9931082499740835, "conv1": -0.00274681, "conv2": 0.0115599, "en1": -59.62406509, "en2": -59.59670692, "defecttype": "adsorbate", "extension_factor": 1.0111168169232754, "supercell": 331, "dopant_chemical_potential": -0.933634225, "eform": -1.0148073850000032, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: cbe76af07331131c53b5c3ac37560969
username: fafb
key_value_pairs:
  {"name": "Si2_Hf_ads0", "host": "Si2", "dopant": "Hf", "site": "ads0", "depth": 10.080787072049667, "conv1": -0.0675643999999999, "conv2": -0.0610952, "en1": -88.03293287, "en2": -88.43239937, "defecttype": "adsorbate", "extension_factor": 0.9139158894520164, "supercell": 331, "dopant_chemical_potential": -9.92359994, "eform": 3.9463602400000015, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: c68c9e3e07dd0cbc88f045d69ca4d662
username: fafb
key_value_pairs:
  {"name": "Si2_Ge_int1", "host": "Si2", "dopant": "Ge", "site": "int1", "depth": -0.0005004181380936178, "conv1": -0.00294123, "conv2": -0.032944, "en1": -83.75825265, "en2": -83.77462252, "defecttype": "interstitial", "extension_factor": 1.4051950562387303, "supercell": 331, "dopant_chemical_potential": -4.507869405, "eform": 3.1884065550000065, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 3f35e466331eeee0a12221fca68d6c42
username: fafb
key_value_pairs:
  {"name": "Se4W2_Nb_ads2", "host": "W2Se4", "dopant": "Nb", "site": "ads2", "depth": 1.4507217797543588, "conv1": -0.321692, "conv2": -9.70849e-05, "en1": -690.56377118, "en2": -690.66516572, "defecttype": "adsorbate", "extension_factor": 0.8574254805581163, "supercell": 441, "dopant_chemical_potential": -10.22726841, "eform": 3.436516799999972, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 3, "converged": false}


unique_id: df465a9167ea7247455ad432e60b656e
username: fafb
key_value_pairs:
  {"name": "Se4W2_Br_ads0", "host": "W2Se4", "dopant": "Br", "site": "ads0", "depth": 2.3945017668235744, "conv1": -0.00453224, "conv2": -7.88633e-05, "en1": -684.83481983, "en2": -684.84525861, "defecttype": "adsorbate", "extension_factor": 1.0444590495202415, "supercell": 441, "dopant_chemical_potential": -1.64240752625, "eform": 0.6715630262500016, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: d41e4bcfe0668a0133bd89b91e096e72
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Te_ads2", "host": "ZrSe2", "dopant": "Te", "site": "ads2", "depth": 2.2373545621791657, "conv1": -0.0231380999999999, "conv2": -0.0196428, "en1": -174.66864674, "en2": -175.32305984, "defecttype": "adsorbate", "extension_factor": 1.1515742155561408, "supercell": 331, "dopant_chemical_potential": -3.14365439, "eform": 1.872595439999975, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: eecb0328a32ba2d1eaeb42ae514bf062
username: fafb
key_value_pairs:
  {"name": "Se4W2_Pd_ads1", "host": "W2Se4", "dopant": "Pd", "site": "ads1", "depth": 1.9293246905277501, "conv1": -0.0040298, "conv2": 0.0068693, "en1": -687.08673738, "en2": -687.10276084, "defecttype": "adsorbate", "extension_factor": 0.9677468149550142, "supercell": 441, "dopant_chemical_potential": -5.223210975, "eform": 1.9948642450000007, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 1aac9a34cdb0abf02c3c0759c7a043fd
username: fafb
key_value_pairs:
  {"name": "Te4W2_F_ads2", "host": "W2Te4", "dopant": "F", "site": "ads2", "depth": 1.5304821019534287, "conv1": -0.00865725, "conv2": -0.0001710959999999, "en1": -355.90973544, "en2": -355.96437843, "defecttype": "adsorbate", "extension_factor": 1.2008858201726136, "supercell": 331, "dopant_chemical_potential": -1.8299670325, "eform": -1.750937577500005, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 4dd69af35b2375699fbb42683895840e
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Tb_ads1", "host": "ZrSe2", "dopant": "Tb", "site": "ads1", "depth": 1.9135551990937292, "conv1": -0.0129865, "conv2": -0.00401825, "en1": -178.90925188, "en2": -179.20360014, "defecttype": "adsorbate", "extension_factor": 0.853530555457904, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 6e54e0e11dbba12673328edbbb3832ee
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Zr_int0", "host": "ZrSe2", "dopant": "Zr", "site": "int0", "depth": -0.0858491376052986, "conv1": -0.00329263, "conv2": -0.0003436459999999, "en1": -181.30038368, "en2": -181.3365315, "defecttype": "adsorbate", "extension_factor": 1.3924887673236634, "supercell": 331, "dopant_chemical_potential": -8.521698665, "eform": 1.237168054999982, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 203aa1828fc40dcf3e39bcc8423b8cf1
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ga_ads1", "host": "W2Te4", "dopant": "Ga", "site": "ads1", "depth": 2.0970858771922627, "conv1": -0.00274589, "conv2": 0.000543956, "en1": -353.66259878, "en2": -353.67752089, "defecttype": "adsorbate", "extension_factor": 1.0486502328848946, "supercell": 331, "dopant_chemical_potential": -2.92144759375, "eform": 1.6274005237500235, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: fb0b1d29f560127f39d8c04e0f2cbac4
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Pm_ads1", "host": "ZrSe2", "dopant": "Pm", "site": "ads1", "depth": 1.8233556975446699, "conv1": -0.00167028, "conv2": -0.00879129, "en1": -179.40142368, "en2": -179.66104898, "defecttype": "adsorbate", "extension_factor": 0.8433773823993999, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 691fe07660f677084d62ca667803aaed
username: fafb
key_value_pairs:
  {"name": "Te4W2_N_int2", "host": "W2Te4", "dopant": "N", "site": "int2", "depth": -0.02379294785123327, "conv1": -0.0374061, "conv2": 0.0154456, "en1": -350.73301706, "en2": -353.59966388, "defecttype": "interstitial", "extension_factor": 1.0539531859002096, "supercell": 331, "dopant_chemical_potential": -8.34141351, "eform": 7.125223450000028, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 419b2d2029dba9418a0b50653db0340c
username: fafb
key_value_pairs:
  {"name": "Sn2_Re_ads2", "host": "Sn2", "dopant": "Re", "site": "ads2", "depth": 1.2742726111170186, "conv1": -0.178969, "conv2": -0.0126299, "en1": -67.57532828, "en2": -69.38049136, "defecttype": "adsorbate", "extension_factor": 0.7464418077708688, "supercell": 331, "dopant_chemical_potential": -12.42760037, "eform": 0.6953743200000062, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: e8e782ec1e16ba6fac8935efc1c489ec
username: fafb
key_value_pairs:
  {"name": "Te4W2_Te_ads2", "host": "W2Te4", "dopant": "Te", "site": "ads2", "depth": -0.0024364303254399, "conv1": -0.00484749, "conv2": -0.000154562, "en1": -353.85370428, "en2": -353.87152962, "defecttype": "adsorbate", "extension_factor": 1.0649406315123748, "supercell": 331, "dopant_chemical_potential": -3.14365439, "eform": 1.6555985900000163, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: 1c22aa160527017294fbddce6d0f9477
username: fafb
key_value_pairs:
  {"name": "Si2_In_int1", "host": "Si2", "dopant": "In", "site": "int1", "depth": 0.008559911379783128, "conv1": -0.53315, "conv2": 2.03185, "en1": -81.84665638, "en2": -80.0841879, "defecttype": "interstitial", "extension_factor": 1.3829640219053891, "supercell": 331, "dopant_chemical_potential": -2.5362335, "eform": 4.907205269999997, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": -5, "converged": false}


unique_id: 68b074777a55e4d9b8604d74aa6605e8
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Zn_ads2", "host": "ZrSe2", "dopant": "Zn", "site": "ads2", "depth": 1.4455330978089436, "conv1": -0.00301024, "conv2": -0.000317493, "en1": -174.40180191, "en2": -174.53426048, "defecttype": "adsorbate", "extension_factor": 0.9523802470287503, "supercell": 331, "dopant_chemical_potential": -1.09682738, "eform": 0.6145677899999875, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 24490b63c16026cdb766e558311a0477
username: fafb
key_value_pairs:
  {"name": "Si2_Pt_ads1", "host": "Si2", "dopant": "Pt", "site": "ads1", "depth": 5.6945768011580284, "conv1": -0.000617182, "conv2": -0.0151217, "en1": -88.19729302, "en2": -88.35090819, "defecttype": "adsorbate", "extension_factor": 0.9215913222256432, "supercell": 331, "dopant_chemical_potential": -6.1156370275, "eform": 0.2198885075000021, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 47ab97fc6e8c3ed78c0217a4acfee2aa
username: fafb
key_value_pairs:
  {"name": "Se4W2_F_int3", "host": "W2Se4", "dopant": "F", "site": "int3", "depth": 1.2939682057893342, "conv1": -0.00206412, "conv2": -0.0101806, "en1": -685.79066036, "en2": -685.89476236, "defecttype": "adsorbate", "extension_factor": 1.1816384982379788, "supercell": 441, "dopant_chemical_potential": -1.8299670325, "eform": -0.1903812174999837, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 4c971ce38c8c90e5788c47d356654420
username: fafb
key_value_pairs:
  {"name": "Se4W2_Bi_int1", "host": "W2Se4", "dopant": "Bi", "site": "int1", "depth": 0.4709740625273799, "conv1": -0.128234, "conv2": 0.00821231, "en1": -684.3075016, "en2": -684.59477657, "defecttype": "interstitial", "extension_factor": 1.5266897148139444, "supercell": 441, "dopant_chemical_potential": -3.8828783716666666, "eform": 3.1625159116666204, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: 998a74bdd96dda37b062be184235588b
username: fafb
key_value_pairs:
  {"name": "Se4W2_Eu_ads2", "host": "W2Se4", "dopant": "Eu", "site": "ads2", "depth": 2.4653466621967466, "conv1": 0.018091, "conv2": 0.00383622, "en1": -684.94213842, "en2": -684.21092074, "defecttype": "adsorbate", "extension_factor": 1.088261738842838, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 8b524942447e66ffe62ff1760f69733a
username: fafb
key_value_pairs:
  {"name": "Sn2_I_ads0", "host": "Sn2", "dopant": "I", "site": "ads0", "depth": 7.101767450274026, "conv1": -0.00247575, "conv2": -0.00139975, "en1": -60.16914063, "en2": -60.24956906, "defecttype": "adsorbate", "extension_factor": 1.0126199339970772, "supercell": 331, "dopant_chemical_potential": -1.522929255, "eform": -1.0783744949999996, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: da3d52a4f50fda1eab420f802863fc60
username: fafb
key_value_pairs:
  {"name": "Se2Zr_W_int0", "host": "ZrSe2", "dopant": "W", "site": "int0", "depth": -0.0012437493276586627, "conv1": -0.209859, "conv2": 0.00210991, "en1": -182.37018692, "en2": -182.85586099, "defecttype": "interstitial", "extension_factor": 1.3100164684438893, "supercell": 331, "dopant_chemical_potential": -12.932701305, "eform": 4.128841204999992, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: a30350272420c2cdc2e1a7b0f27d6005
username: fafb
key_value_pairs:
  {"name": "Sn2_Sr_ads1", "host": "Sn2", "dopant": "Sr", "site": "ads1", "depth": 4.574128819315227, "conv1": -0.0114017999999999, "conv2": -0.000740611, "en1": -60.07817057, "en2": -60.04791995, "defecttype": "adsorbate", "extension_factor": 0.9524287445416982, "supercell": 331, "dopant_chemical_potential": -1.6408387475, "eform": -0.7588158925000015, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: f2c92f6156854a2fe26dde210fb11383
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ir_int0", "host": "ZrSe2", "dopant": "Ir", "site": "int0", "depth": 0.0036658993770857912, "conv1": -0.00459112, "conv2": -0.000111156, "en1": -179.77378061, "en2": -179.78279333, "defecttype": "interstitial", "extension_factor": 1.3079753571637418, "supercell": 331, "dopant_chemical_potential": -8.8569808225, "eform": 3.1261883824999845, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: a80a231f7e505d166274c11aed052eeb
username: fafb
key_value_pairs:
  {"name": "Te4W2_Lu_ads1", "host": "W2Te4", "dopant": "Lu", "site": "ads1", "depth": 2.305364358131283, "conv1": -0.00393475, "conv2": -0.000640594, "en1": -353.84364725, "en2": -353.87591816, "defecttype": "adsorbate", "extension_factor": 0.9895138357951327, "supercell": 331, "dopant_chemical_potential": -4.452474715, "eform": 2.96003037499998, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 5b5e5bb483115417a1a1a5265437f1bd
username: fafb
key_value_pairs:
  {"name": "Si2_Sc_int1", "host": "Si2", "dopant": "Sc", "site": "int1", "depth": -0.002468481282451057, "conv1": -0.00218752, "conv2": -0.000365133, "en1": -87.95943245, "en2": -87.98791726, "defecttype": "interstitial", "extension_factor": 1.8402494883122744, "supercell": 331, "dopant_chemical_potential": -6.249091255, "eform": 0.7163336649999971, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 2ac05326e523ae871cad881f89bbeccd
username: fafb
key_value_pairs:
  {"name": "Se4W2_Xe_int3", "host": "W2Se4", "dopant": "Xe", "site": "int3", "depth": 1.4530121735773833, "conv1": -0.239396, "conv2": -0.0841121, "en1": -659.0513214, "en2": -661.01064129, "defecttype": "adsorbate", "extension_factor": 2.269025087982388, "supercell": 441, "dopant_chemical_potential": -0.04017684, "eform": 22.90394966000001, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 4, "converged": false}


unique_id: 5c84aaf8044c3dbad4d5fed67eae43e9
username: fafb
key_value_pairs:
  {"name": "Sn2_H_ads2", "host": "Sn2", "dopant": "H", "site": "ads2", "depth": 0.6947946165419169, "conv1": -0.0878631999999999, "conv2": 0.00210308, "en1": -59.64975314, "en2": -59.6061291, "defecttype": "interstitial", "extension_factor": 1.2265174314276002, "supercell": 331, "dopant_chemical_potential": -3.3953663975, "eform": 1.4375026075000026, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: 5c8a5dba317c7a856b8dacda030d938f
username: fafb
key_value_pairs:
  {"name": "Se2Zr_V_int2", "host": "ZrSe2", "dopant": "V", "site": "int2", "depth": 0.6898279624879143, "conv1": -0.00482184, "conv2": 0.0204822, "en1": -182.33066943, "en2": -182.33457351, "defecttype": "interstitial", "extension_factor": 1.0455686135462146, "supercell": 331, "dopant_chemical_potential": -8.99443121, "eform": 0.7118585899999754, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 8a87ce7951556cf652df741037851663
username: fafb
key_value_pairs:
  {"name": "Se2Zr_K_ads2", "host": "ZrSe2", "dopant": "K", "site": "ads2", "depth": 2.4469611527304944, "conv1": -0.00244124, "conv2": 0.000175639, "en1": -176.77883131, "en2": -176.78633285, "defecttype": "adsorbate", "extension_factor": 0.9952407258036944, "supercell": 331, "dopant_chemical_potential": -1.04398594, "eform": -1.69034602000002, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: a9a2968dd7af1e2d06404d698ec7555c
username: fafb
key_value_pairs:
  {"name": "Se4W2_Si_ads2", "host": "W2Se4", "dopant": "Si", "site": "ads2", "depth": 1.4343901058814463, "conv1": -0.00271268, "conv2": -0.000664434, "en1": -687.78671054, "en2": -687.80021385, "defecttype": "adsorbate", "extension_factor": 0.971933048001986, "supercell": 441, "dopant_chemical_potential": -5.420370725, "eform": 1.4945709849999975, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 1cce8aa4203562814d7a33b60ca11c92
username: fafb
key_value_pairs:
  {"name": "Se4W2_Rh_ads1", "host": "W2Se4", "dopant": "Rh", "site": "ads1", "depth": 1.8692977267022268, "conv1": -0.0010871, "conv2": 0.0104035, "en1": -687.33716348, "en2": -687.46838496, "defecttype": "adsorbate", "extension_factor": 0.9828690757899408, "supercell": 441, "dopant_chemical_potential": -7.24930329, "eform": 3.655332439999995, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 40a817f8a189bbcb9ab0b936d80318c2
username: fafb
key_value_pairs:
  {"name": "Te4W2_Pr_int3", "host": "W2Te4", "dopant": "Pr", "site": "int3", "depth": -0.37578636005092136, "conv1": 0.0444491999999999, "conv2": -0.0747297, "en1": -339.74001438, "en2": -343.07298641, "defecttype": "interstitial", "extension_factor": 1.992392477774025, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: b4921136258357b50d73005e3bc98f24
username: fafb
key_value_pairs:
  {"name": "Sn2_Xe_ads1", "host": "Sn2", "dopant": "Xe", "site": "ads1", "depth": 3.2559361357020853, "conv1": -0.00350775, "conv2": -0.000456806, "en1": -58.86637345, "en2": -58.89309439, "defecttype": "adsorbate", "extension_factor": 2.0202803524409267, "supercell": 331, "dopant_chemical_potential": -0.04017684, "eform": -1.2046522400000024, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: feeb2098f7d9e46f89ed1d7a07579a05
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Lu_ads1", "host": "ZrSe2", "dopant": "Lu", "site": "ads1", "depth": 1.848048882276135, "conv1": 0.0115855, "conv2": -0.0429004, "en1": -178.62949765, "en2": -178.773796, "defecttype": "adsorbate", "extension_factor": 0.8473005085814836, "supercell": 331, "dopant_chemical_potential": -4.452474715, "eform": -0.2693203950000162, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: d862b18faa52049f6644c9a9ae69a073
username: fafb
key_value_pairs:
  {"name": "Si2_As_int1", "host": "Si2", "dopant": "As", "site": "int1", "depth": 0.004269205974478278, "conv1": -0.00431993, "conv2": 0.0255408, "en1": -83.49859385, "en2": -83.4867292, "defecttype": "interstitial", "extension_factor": 1.6349067231441117, "supercell": 331, "dopant_chemical_potential": -4.681127165, "eform": 3.6495576350000016, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: d92066025797f66539840a6bbf3e0219
username: fafb
key_value_pairs:
  {"name": "Sn2_O_ads1", "host": "Sn2", "dopant": "O", "site": "ads1", "depth": 0.8500860599566458, "conv1": -0.00734865, "conv2": -0.00985254, "en1": -65.03700704, "en2": -66.02220475, "defecttype": "interstitial", "extension_factor": 1.3342242594648897, "supercell": 331, "dopant_chemical_potential": -4.953416425, "eform": -3.420523015000001, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: a01aa9f3b58c48691d51147a95acf7d7
username: fafb
key_value_pairs:
  {"name": "Si2_Cs_ads2", "host": "Si2", "dopant": "Cs", "site": "ads2", "depth": 12.795252716457293, "conv1": -0.0043362999999999, "conv2": 3.67576e-05, "en1": -84.84398939, "en2": -84.8947812, "defecttype": "adsorbate", "extension_factor": 1.0420928621640195, "supercell": 331, "dopant_chemical_potential": -0.847900625, "eform": -1.5917209049999967, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: facb8a6e6492cffb5076b0662aeeb5fb
username: fafb
key_value_pairs:
  {"name": "Se4W2_Cd_ads1", "host": "W2Se4", "dopant": "Cd", "site": "ads1", "depth": 2.58953907510502, "conv1": 0.000245043, "conv2": -0.00127096, "en1": -683.86406932, "en2": -683.92514606, "defecttype": "adsorbate", "extension_factor": 1.1682626345952152, "supercell": 441, "dopant_chemical_potential": -0.76510757, "eform": 0.7143756200000005, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: aba5de502e834998c9e487b0885741e3
username: fafb
key_value_pairs:
  {"name": "Se4W2_Fe_int1", "host": "W2Se4", "dopant": "Fe", "site": "int1", "depth": -0.7387623991360425, "conv1": -0.372988, "conv2": 0.0759698, "en1": -678.60189416, "en2": -680.81066744, "defecttype": "interstitial", "extension_factor": 1.4344216918415684, "supercell": 441, "dopant_chemical_potential": -8.24112909, "eform": 11.30487576, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 2, "converged": false}


unique_id: 67ce8cf66af45bd6af436bea8d240ee0
username: fafb
key_value_pairs:
  {"name": "Si2_Cr_ads0", "host": "Si2", "dopant": "Cr", "site": "ads0", "depth": 11.1688734794417, "conv1": -0.00177872, "conv2": -0.000455319, "en1": -89.36036429, "en2": -89.37351195, "defecttype": "adsorbate", "extension_factor": 0.973195253511858, "supercell": 331, "dopant_chemical_potential": -9.512811205, "eform": 2.5944589250000067, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 19f4346b928bbfd857f4a3185cea5042
username: fafb
key_value_pairs:
  {"name": "Si2_Ba_ads0", "host": "Si2", "dopant": "Ba", "site": "ads0", "depth": 11.785700652243433, "conv1": -0.013774, "conv2": -0.140739, "en1": -85.0952171, "en2": -85.14737682, "defecttype": "adsorbate", "extension_factor": 0.8563523997649911, "supercell": 331, "dopant_chemical_potential": -1.90654936, "eform": -0.7856677900000046, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 42fdcddf2bce22760f618c42681ebb3b
username: fafb
key_value_pairs:
  {"name": "Te4W2_In_ads1", "host": "W2Te4", "dopant": "In", "site": "ads1", "depth": 2.2370884956483392, "conv1": -1.38154, "conv2": -2.52031, "en1": -360.38495188, "en2": -361.48467871, "defecttype": "adsorbate", "extension_factor": 1.0665533679258608, "supercell": 331, "dopant_chemical_potential": -2.5362335, "eform": -6.564971390000019, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": false}


unique_id: 8efd0e25c84f3843100766d1418b549b
username: fafb
key_value_pairs:
  {"name": "Te4W2_La_int4", "host": "W2Te4", "dopant": "La", "site": "int4", "depth": -0.5424279235471481, "conv1": -0.485836, "conv2": -0.0813138, "en1": -351.64287594, "en2": -352.2187229, "defecttype": "interstitial", "extension_factor": 1.245469900748868, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 3, "converged": false}


unique_id: bb3b427e33ca3fa3b21892a38a35c7d1
username: fafb
key_value_pairs:
  {"name": "Se2Zr_P_int0", "host": "ZrSe2", "dopant": "P", "site": "int0", "depth": 0.0011674264909876477, "conv1": -0.00393796, "conv2": -0.000515138, "en1": -176.94533369, "en2": -176.99261601, "defecttype": "interstitial", "extension_factor": 1.2660640457325774, "supercell": 331, "dopant_chemical_potential": -5.37555892, "eform": 2.434943799999981, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": -1, "converged": true}


unique_id: 8cbcb56e1eb79049dc03ebeb8e1550c9
username: fafb
key_value_pairs:
  {"name": "Sn2_N_ads0", "host": "Sn2", "dopant": "N", "site": "ads0", "depth": 5.183076779143034, "conv1": -0.00167781, "conv2": 0.00153391, "en1": -62.54038253, "en2": -62.54899906, "defecttype": "adsorbate", "extension_factor": 1.0205132701023103, "supercell": 331, "dopant_chemical_potential": -8.34141351, "eform": 3.44067976, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 6e0a43bf32dbb375275ab38373df2732
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ge_ads1", "host": "ZrSe2", "dopant": "Ge", "site": "ads1", "depth": 1.8904397214343915, "conv1": -0.045319, "conv2": -9.55647e-05, "en1": -178.02661293, "en2": -178.15735058, "defecttype": "adsorbate", "extension_factor": 0.9786343628327092, "supercell": 331, "dopant_chemical_potential": -4.507869405, "eform": 0.4025197149999746, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 3c483280c3d1a1f30c2e907acf3a0ef5
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Hf_int0", "host": "ZrSe2", "dopant": "Hf", "site": "int0", "depth": -0.00016189311909805035, "conv1": -0.0108555, "conv2": -4.23866e-05, "en1": -182.58917752, "en2": -182.63098506, "defecttype": "interstitial", "extension_factor": 1.3973947329124954, "supercell": 331, "dopant_chemical_potential": -9.92359994, "eform": 1.3446157699999883, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: aeed708a218f53936d0db6e2da90eb62
username: fafb
key_value_pairs:
  {"name": "Sn2_Ho_ads2", "host": "Sn2", "dopant": "Ho", "site": "ads2", "depth": 1.314279799803869, "conv1": -0.0167321, "conv2": -0.00927608, "en1": -63.43329194, "en2": -63.52824796, "defecttype": "adsorbate", "extension_factor": 0.6266411555675524, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 8e4dfb79b0fb83bdc8045a1713f6645e
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Mg_ads0", "host": "ZrSe2", "dopant": "Mg", "site": "ads0", "depth": 2.683943701731589, "conv1": -0.00319649, "conv2": 5.1194e-06, "en1": -174.47569037, "en2": -174.50588298, "defecttype": "adsorbate", "extension_factor": 0.9998864388481272, "supercell": 331, "dopant_chemical_potential": -1.502700195, "eform": 1.0488181049999925, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 4c10a406c54fcc8a3b18b4e879950c62
username: fafb
key_value_pairs:
  {"name": "Sn2_Os_int1", "host": "Sn2", "dopant": "Os", "site": "int1", "depth": -0.00725254386389213, "conv1": -0.0423109, "conv2": 0.0007482089999999, "en1": -67.76567595, "en2": -68.3543756, "defecttype": "interstitial", "extension_factor": 1.7904357958770325, "supercell": 331, "dopant_chemical_potential": -11.25578988, "eform": 0.549679590000002, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: fba71cca8b7a47412addf653acb18fa6
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ru_ads0", "host": "W2Te4", "dopant": "Ru", "site": "ads0", "depth": 2.1715938557714516, "conv1": -0.00310525, "conv2": -0.000195519, "en1": -355.87434342, "en2": -355.8847377, "defecttype": "adsorbate", "extension_factor": 0.939529559379084, "supercell": 331, "dopant_chemical_potential": -9.241992205, "eform": 5.74072832499999, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: a0a2bc58e9fb7691bcb4103097cd5a97
username: fafb
key_value_pairs:
  {"name": "Si2_Ga_int1", "host": "Si2", "dopant": "Ga", "site": "int1", "depth": -0.004319314006043121, "conv1": -0.00291363, "conv2": -0.000929248, "en1": -82.47729565, "en2": -82.54745504, "defecttype": "interstitial", "extension_factor": 1.5452758393058288, "supercell": 331, "dopant_chemical_potential": -2.92144759375, "eform": 2.8291522237499978, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: e049f3d986028e81994ee70bda7394fd
username: fafb
key_value_pairs:
  {"name": "Se4W2_Pt_int2", "host": "W2Se4", "dopant": "Pt", "site": "int2", "depth": 0.003894084615497292, "conv1": 0.00762573, "conv2": -0.0461493, "en1": -655.18432132, "en2": -655.01774081, "defecttype": "interstitial", "extension_factor": 3.761928125251658, "supercell": 441, "dopant_chemical_potential": -6.1156370275, "eform": 34.97231032750001, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": -14, "converged": true}


unique_id: 90e3be4c6c1ca773e20f44e5e09e4ee3
username: fafb
key_value_pairs:
  {"name": "Se4W2_Y_ads2", "host": "W2Se4", "dopant": "Y", "site": "ads2", "depth": 1.546480234691373, "conv1": -0.00383781, "conv2": -0.000276952, "en1": -690.09862418, "en2": -690.11627642, "defecttype": "adsorbate", "extension_factor": 0.8559843018067048, "supercell": 441, "dopant_chemical_potential": -6.42870606, "eform": 0.186843750000012, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 278e31376105ab67d56f93e6c9c98f24
username: fafb
key_value_pairs:
  {"name": "Se4W2_Dy_int3", "host": "W2Se4", "dopant": "Dy", "site": "int3", "depth": 1.4353861638100502, "conv1": 0.30672, "conv2": -0.0968516, "en1": -681.48051584, "en2": -682.15913994, "defecttype": "adsorbate", "extension_factor": 1.4009000922734067, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: eb0ce532ce1bda2ce122154cebd2ce67
username: fafb
key_value_pairs:
  {"name": "Te4W2_B_ads2", "host": "W2Te4", "dopant": "B", "site": "ads2", "depth": 1.3833625701136762, "conv1": -0.00275163, "conv2": -0.00152485, "en1": -354.56090248, "en2": -354.57880327, "defecttype": "adsorbate", "extension_factor": 1.0251898749634694, "supercell": 331, "dopant_chemical_potential": -6.7059564875, "eform": 4.510627037500027, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 6e1cc29b3c112fd0af2e50d8b473db8c
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ta_ads2", "host": "ZrSe2", "dopant": "Ta", "site": "ads2", "depth": 1.325784286838307, "conv1": -0.0139902, "conv2": -0.0002067309999999, "en1": -184.53373404, "en2": -184.57196828, "defecttype": "adsorbate", "extension_factor": 0.7848262097705804, "supercell": 331, "dopant_chemical_potential": -11.81970551, "eform": 1.2997381199999951, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 8b26206baf10f7fbf849a23e58420c88
username: fafb
key_value_pairs:
  {"name": "Te4W2_Mg_ads0", "host": "W2Te4", "dopant": "Mg", "site": "ads0", "depth": 2.3315764077923307, "conv1": -0.0302792, "conv2": -0.00271706, "en1": -351.91852826, "en2": -352.39469016, "defecttype": "adsorbate", "extension_factor": 0.9973028939996872, "supercell": 331, "dopant_chemical_potential": -1.502700195, "eform": 1.4914838550000242, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 79297dff8588a2dcf128b2cb51b3413d
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ge_ads1", "host": "W2Te4", "dopant": "Ge", "site": "ads1", "depth": 1.9767844978990357, "conv1": -0.00414515, "conv2": 1.3477e-05, "en1": -354.00917375, "en2": -354.02740173, "defecttype": "adsorbate", "extension_factor": 1.02452239442876, "supercell": 331, "dopant_chemical_potential": -4.507869405, "eform": 2.8639414949999984, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 352a555b4288698eb5ae529fe68a66cb
username: fafb
key_value_pairs:
  {"name": "Sn2_Dy_ads1", "host": "Sn2", "dopant": "Dy", "site": "ads1", "depth": 3.9757300589987956, "conv1": 0.188142, "conv2": -0.125583, "en1": -61.942099600000006, "en2": -62.35592129, "defecttype": "adsorbate", "extension_factor": 0.903528135978092, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 2a7625115383e66d8815bfe6c95532aa
username: fafb
key_value_pairs:
  {"name": "Te4W2_Fe_int4", "host": "W2Te4", "dopant": "Fe", "site": "int4", "depth": -0.5748735927867553, "conv1": -0.00904624, "conv2": -0.000272132, "en1": -358.27719038, "en2": -358.41855865, "defecttype": "interstitial", "extension_factor": 1.0405265083563155, "supercell": 331, "dopant_chemical_potential": -8.24112909, "eform": 2.2060442599999828, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: 16b6e0705c4e9f5d1c982c82e6cc8c4e
username: fafb
key_value_pairs:
  {"name": "Se2Zr_In_ads1", "host": "ZrSe2", "dopant": "In", "site": "ads1", "depth": 2.3379586819775366, "conv1": -1.45552, "conv2": -1.3465200000000002, "en1": -180.69315803, "en2": -179.66113177, "defecttype": "adsorbate", "extension_factor": 1.0627667050235792, "supercell": 331, "dopant_chemical_potential": -2.5362335, "eform": -3.072897380000009, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 920917dfb9c4576799a0a9bad380d11a
username: fafb
key_value_pairs:
  {"name": "Te4W2_Be_int3", "host": "W2Te4", "dopant": "Be", "site": "int3", "depth": 0.3296942084625955, "conv1": -0.0367129, "conv2": 0.00273661, "en1": -354.71829473, "en2": -354.81981542, "defecttype": "interstitial", "extension_factor": 1.03460801822165, "supercell": 331, "dopant_chemical_potential": -3.758531975, "eform": 1.3221903750000084, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 20add8d51ebca4d009d8923318569415
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Rh_int0", "host": "ZrSe2", "dopant": "Rh", "site": "int0", "depth": -1.864676531731029e-05, "conv1": -0.00202495, "conv2": -0.000271823, "en1": -178.72003916, "en2": -178.74920886, "defecttype": "interstitial", "extension_factor": 1.3032869353031769, "supercell": 331, "dopant_chemical_potential": -7.24930329, "eform": 2.552095319999978, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: f0fd3e19334b1d273e36a6535805959e
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ta_ads2", "host": "W2Te4", "dopant": "Ta", "site": "ads2", "depth": 1.4830475030991985, "conv1": -0.0241442999999999, "conv2": -3.0073e-05, "en1": -358.72317893, "en2": -358.82144811, "defecttype": "adsorbate", "extension_factor": 0.8776641133205585, "supercell": 331, "dopant_chemical_potential": -11.81970551, "eform": 5.381731220000002, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: 82b71ae5dbd2a8e1914dd388ca421e39
username: fafb
key_value_pairs:
  {"name": "Si2_Pm_int1", "host": "Si2", "dopant": "Pm", "site": "int1", "depth": 0.0011916134030962471, "conv1": -0.00221976, "conv2": -0.00699078, "en1": -84.10325514, "en2": -84.14839362, "defecttype": "interstitial", "extension_factor": 1.8976816002704364, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 65f948005a0f803197546e422124d5aa
username: fafb
key_value_pairs:
  {"name": "Se4W2_Mn_ads0", "host": "W2Se4", "dopant": "Mn", "site": "ads0", "depth": 2.3450129285448336, "conv1": -0.00249413, "conv2": -9.67191e-05, "en1": -689.40611188, "en2": -689.41826184, "defecttype": "adsorbate", "extension_factor": 0.9969511810985608, "supercell": 441, "dopant_chemical_potential": -8.9133661725, "eform": 3.3695184424999614, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 5, "converged": true}


unique_id: b4facf68641116d126901d49166ccb97
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ho_int0", "host": "W2Se4", "dopant": "Ho", "site": "int0", "depth": 0.012720488399735672, "conv1": -0.928089, "conv2": -0.00379174, "en1": -648.27398115, "en2": -654.33296134, "defecttype": "interstitial", "extension_factor": 2.3154421571355868, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: d1e6a9081489d75007f07b48a796190e
username: fafb
key_value_pairs:
  {"name": "Te4W2_Yb_ads0", "host": "W2Te4", "dopant": "Yb", "site": "ads0", "depth": 2.6097209702342195, "conv1": -0.00320064, "conv2": -0.00159953, "en1": -352.37393358, "en2": -352.41767215, "defecttype": "adsorbate", "extension_factor": 1.007782177523061, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 656ba340a9f18168004ac42016bbb5c4
username: fafb
key_value_pairs:
  {"name": "Te4W2_Y_int3", "host": "W2Te4", "dopant": "Y", "site": "int3", "depth": -0.37874026084443974, "conv1": -0.325107, "conv2": -0.00920388, "en1": -351.36809584, "en2": -353.73757328, "defecttype": "interstitial", "extension_factor": 1.4427159265959926, "supercell": 331, "dopant_chemical_potential": -6.42870606, "eform": 5.0746066000000125, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: 12315a0a0a5519d2f151f8f9b7e43e3a
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ti_ads0", "host": "W2Se4", "dopant": "Ti", "site": "ads0", "depth": 2.3085911116028672, "conv1": -0.00274393, "conv2": -3.53909e-05, "en1": -687.65318034, "en2": -687.65732267, "defecttype": "adsorbate", "extension_factor": 0.9609442635904628, "supercell": 441, "dopant_chemical_potential": -7.834724325, "eform": 4.051815764999991, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 4, "converged": true}


unique_id: 30bebc96ce1e9e777ab6f96c3043cfc3
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ru_ads0", "host": "ZrSe2", "dopant": "Ru", "site": "ads0", "depth": 2.4769872367891748, "conv1": 0.0006816519999999, "conv2": 0.000762427, "en1": -177.86576527, "en2": -177.79252117, "defecttype": "adsorbate", "extension_factor": 0.9586552660636224, "supercell": 331, "dopant_chemical_potential": -9.241992205, "eform": 5.501471925000002, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 26199b189921b3a89c4cc6004b0daa4a
username: fafb
key_value_pairs:
  {"name": "Si2_Zr_ads0", "host": "Si2", "dopant": "Zr", "site": "ads0", "depth": 9.37319579944572, "conv1": 0.0203571, "conv2": -0.0605203, "en1": -87.24636258, "en2": -87.2571042, "defecttype": "adsorbate", "extension_factor": 0.9247660735260756, "supercell": 331, "dopant_chemical_potential": -8.521698665, "eform": 3.719754135000001, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 4d9cbffe57356cc62a5850ef8f752278
username: fafb
key_value_pairs:
  {"name": "Si2_Tb_int1", "host": "Si2", "dopant": "Tb", "site": "int1", "depth": -0.004442940024991308, "conv1": -0.00143502, "conv2": 0.00458935, "en1": -84.61771113, "en2": -84.65894003, "defecttype": "interstitial", "extension_factor": 1.873618190662548, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 3db60e48f89a4f57003c283bcb0d592a
username: fafb
key_value_pairs:
  {"name": "Se4W2_B_int3", "host": "W2Se4", "dopant": "B", "site": "int3", "depth": 0.6204159491463732, "conv1": -0.00290815, "conv2": -0.00331268, "en1": -687.78078883, "en2": -687.7909534, "defecttype": "interstitial", "extension_factor": 1.140246758404789, "supercell": 441, "dopant_chemical_potential": -6.7059564875, "eform": 2.78941719749994, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: ab4b61f9069f5736d535775694c7b513
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Br_ads0", "host": "ZrSe2", "dopant": "Br", "site": "ads0", "depth": 2.55339704585179, "conv1": -0.00495567, "conv2": -5.8645200000000006e-05, "en1": -175.1591772, "en2": -175.19458549, "defecttype": "adsorbate", "extension_factor": 1.0121769351962615, "supercell": 331, "dopant_chemical_potential": -1.64240752625, "eform": 0.4998229262499794, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 29868c6d9976a6c6c651d52dbcad314f
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Pd_ads1", "host": "ZrSe2", "dopant": "Pd", "site": "ads1", "depth": 1.6638546514844077, "conv1": -0.0174431, "conv2": -0.00045262, "en1": -178.54231684, "en2": -178.54753013, "defecttype": "adsorbate", "extension_factor": 0.8896046365649016, "supercell": 331, "dopant_chemical_potential": -5.223210975, "eform": 0.7276817349999751, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 73c533c39e82f51e13743a8e8cd7c542
username: fafb
key_value_pairs:
  {"name": "Se4W2_Te_ads2", "host": "W2Se4", "dopant": "Te", "site": "ads2", "depth": 2.0163129849911883, "conv1": -0.00469323, "conv2": -0.0001794059999999, "en1": -685.13382337, "en2": -685.14328996, "defecttype": "adsorbate", "extension_factor": 1.088181664586688, "supercell": 441, "dopant_chemical_potential": -3.14365439, "eform": 1.874778540000028, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: 5f3b1bc1cf37ec127a8f44e3470e06db
username: fafb
key_value_pairs:
  {"name": "Te4W2_Eu_ads2", "host": "W2Te4", "dopant": "Eu", "site": "ads2", "depth": 1.6784298420216075, "conv1": -0.00495544, "conv2": -3.29084e-05, "en1": -354.38302679, "en2": -354.40764396, "defecttype": "adsorbate", "extension_factor": 0.9072232179539308, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 3b0c43c79d40454b4f1aa528f0e270dc
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Nb_ads2", "host": "ZrSe2", "dopant": "Nb", "site": "ads2", "depth": 1.3949255085357728, "conv1": -6.31492e-05, "conv2": -0.000195454, "en1": -183.46655056, "en2": -183.48006203, "defecttype": "adsorbate", "extension_factor": 0.7929891922106778, "supercell": 331, "dopant_chemical_potential": -10.22726841, "eform": 0.7992072699999895, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: b2b2e17714870fe901ed91bc594821d5
username: fafb
key_value_pairs:
  {"name": "Te4W2_Rb_int3", "host": "W2Te4", "dopant": "Rb", "site": "int3", "depth": 0.1335090937226243, "conv1": -0.0615195, "conv2": -0.0460907, "en1": -345.20446605, "en2": -347.44912873, "defecttype": "interstitial", "extension_factor": 1.3458704418417933, "supercell": 331, "dopant_chemical_potential": -0.933634225, "eform": 5.867979315000023, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: 1ed74010620924afd601461f8d50fbea
username: fafb
key_value_pairs:
  {"name": "Te4W2_H_ads1", "host": "W2Te4", "dopant": "H", "site": "ads1", "depth": 0.9432535260299046, "conv1": -0.00301529, "conv2": -0.0009024389999999, "en1": -354.33968923, "en2": -354.35341832, "defecttype": "interstitial", "extension_factor": 1.0047820427429388, "supercell": 331, "dopant_chemical_potential": -3.3953663975, "eform": 1.4254218975000033, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 256a76acdb86c4954663321c12d738c0
username: fafb
key_value_pairs:
  {"name": "Te4W2_Sm_ads1", "host": "W2Te4", "dopant": "Sm", "site": "ads1", "depth": 2.175542710832604, "conv1": -0.00376563, "conv2": 0.000343129, "en1": -353.90616846, "en2": -353.93685106, "defecttype": "adsorbate", "extension_factor": 0.9383459144078016, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: 33875168f598f488fcb0b2beb3234619
username: fafb
key_value_pairs:
  {"name": "Se4W2_O_int3", "host": "W2Se4", "dopant": "O", "site": "int3", "depth": 1.0263375648459783, "conv1": -0.0029063, "conv2": -0.00174273, "en1": -688.3864698, "en2": -688.40658908, "defecttype": "adsorbate", "extension_factor": 1.0702637741151728, "supercell": 441, "dopant_chemical_potential": -4.953416425, "eform": 0.4212414549999721, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 2673b863565bd07ae3678b2962b417ee
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Er_ads1", "host": "ZrSe2", "dopant": "Er", "site": "ads1", "depth": 1.9929348826452715, "conv1": -0.00110117, "conv2": 0.0817807, "en1": -178.34296206, "en2": -178.50454761, "defecttype": "adsorbate", "extension_factor": 0.8915863181006388, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: dc333d1aac1f28aafa3a7d79c2331110
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Re_int0", "host": "ZrSe2", "dopant": "Re", "site": "int0", "depth": -0.0025711576395286277, "conv1": -0.0422175, "conv2": -0.00172988, "en1": -180.71865885, "en2": -180.94210122, "defecttype": "interstitial", "extension_factor": 1.3277909906422356, "supercell": 331, "dopant_chemical_potential": -12.42760037, "eform": 5.537500039999976, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: ab1d7f6aaa594d0e9c97fbb025fff84b
username: fafb
key_value_pairs:
  {"name": "Te4W2_Tl_ads2", "host": "W2Te4", "dopant": "Tl", "site": "ads2", "depth": 1.9468548667727652, "conv1": -0.00413669, "conv2": -8.4323e-05, "en1": -354.14790363, "en2": -354.16709225, "defecttype": "adsorbate", "extension_factor": 1.0532248310694794, "supercell": 331, "dopant_chemical_potential": -2.229339995, "eform": 0.4457215650000101, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: b590272f56b90e30d11b2f207ce9491d
username: fafb
key_value_pairs:
  {"name": "Te4W2_Nb_ads2", "host": "W2Te4", "dopant": "Nb", "site": "ads2", "depth": 1.5045104768414894, "conv1": -0.0178115, "conv2": -5.88613e-05, "en1": -358.28005003, "en2": -358.36693772, "defecttype": "adsorbate", "extension_factor": 0.901424330905928, "supercell": 331, "dopant_chemical_potential": -10.22726841, "eform": 4.243804509999997, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: 36f8e01fdb50a97626751791ebb8e4d5
username: fafb
key_value_pairs:
  {"name": "Se4W2_Zn_ads2", "host": "W2Se4", "dopant": "Zn", "site": "ads2", "depth": 1.9650139286174362, "conv1": -0.00377097, "conv2": -0.000630516, "en1": -683.91166937, "en2": -683.93653159, "defecttype": "adsorbate", "extension_factor": 1.1216713556592428, "supercell": 441, "dopant_chemical_potential": -1.09682738, "eform": 1.0347099000000164, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: e3e8667762649245ef5660d94997e242
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ag_int2", "host": "ZrSe2", "dopant": "Ag", "site": "int2", "depth": 1.1431388828233153, "conv1": -0.0331778, "conv2": -0.000250813, "en1": -175.47876899, "en2": -175.935459, "defecttype": "adsorbate", "extension_factor": 1.136439994441134, "supercell": 331, "dopant_chemical_potential": -2.7174974175, "eform": 0.8340393074999795, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 3e4479fa57c0225f0346a3ecb2a313bf
username: fafb
key_value_pairs:
  {"name": "Si2_V_ads2", "host": "Si2", "dopant": "V", "site": "ads2", "depth": 4.413878429266148, "conv1": 0.0164862, "conv2": -0.000962709, "en1": -90.35653742, "en2": -90.59967857, "defecttype": "adsorbate", "extension_factor": 0.9843520568515378, "supercell": 331, "dopant_chemical_potential": -8.99443121, "eform": 0.8499123100000059, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 2bf73f45bc3d4ccefbb2fa47be0de328
username: fafb
key_value_pairs:
  {"name": "Te4W2_Pd_ads1", "host": "W2Te4", "dopant": "Pd", "site": "ads1", "depth": 1.9033625283090905, "conv1": -0.0017257, "conv2": -7.19817e-05, "en1": -355.73370054, "en2": -355.74525730000005, "defecttype": "adsorbate", "extension_factor": 0.9569607733585436, "supercell": 331, "dopant_chemical_potential": -5.223210975, "eform": 1.8614274950000145, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: a196e7a59e5f415ade7f0856fd653820
username: fafb
key_value_pairs:
  {"name": "Se4W2_H_int0", "host": "W2Se4", "dopant": "H", "site": "int0", "depth": 0.0001200392909617037, "conv1": -0.00410124, "conv2": -0.0001122629999999, "en1": -685.25746436, "en2": -685.27490487, "defecttype": "interstitial", "extension_factor": 1.0128551674378836, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": 1.994875637499975, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 54e750e9ca327e8e9a155513e453630c
username: fafb
key_value_pairs:
  {"name": "Te4W2_Br_ads0", "host": "W2Te4", "dopant": "Br", "site": "ads0", "depth": 2.424442101469039, "conv1": -0.00219582, "conv2": -5.90862e-05, "en1": -353.68843141, "en2": -353.70219221, "defecttype": "adsorbate", "extension_factor": 1.0677126191730784, "supercell": 331, "dopant_chemical_potential": -1.64240752625, "eform": 0.3236891362499849, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: e7ec3b6bdee5cfa6f1bf210029260359
username: fafb
key_value_pairs:
  {"name": "Sn2_C_ads0", "host": "Sn2", "dopant": "C", "site": "ads0", "depth": 4.674896627623868, "conv1": -0.00149245, "conv2": 0.00567799, "en1": -61.52930325, "en2": -61.50825828, "defecttype": "adsorbate", "extension_factor": 1.0375160734355329, "supercell": 331, "dopant_chemical_potential": -9.2282470075, "eform": 5.3682540375, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 336eecf059bfdb6f3797a38d15b3bee2
username: fafb
key_value_pairs:
  {"name": "Se4W2_Pm_ads1", "host": "W2Se4", "dopant": "Pm", "site": "ads1", "depth": 2.042136880258637, "conv1": 0.00042152, "conv2": -0.00351739, "en1": -686.44677206, "en2": -686.4538107999999, "defecttype": "adsorbate", "extension_factor": 0.8900349298556178, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: 1349011124410f41a1d44abd4baf45b6
username: fafb
key_value_pairs:
  {"name": "Si2_W_ads0", "host": "Si2", "dopant": "W", "site": "ads0", "depth": 8.648298322279443, "conv1": -0.00258491, "conv2": 0.0205807, "en1": -88.99359705, "en2": -89.33386578, "defecttype": "adsorbate", "extension_factor": 0.9449535448117724, "supercell": 331, "dopant_chemical_potential": -12.932701305, "eform": 6.053995195000003, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 3e85163ba3d088c779133f427b931e77
username: fafb
key_value_pairs:
  {"name": "Te4W2_O_ads2", "host": "W2Te4", "dopant": "O", "site": "ads2", "depth": 1.3391518737605832, "conv1": -0.00182292, "conv2": -0.000295078, "en1": -356.92455428, "en2": -356.94241997, "defecttype": "adsorbate", "extension_factor": 1.0627072663231751, "supercell": 331, "dopant_chemical_potential": -4.953416425, "eform": 0.3944702750000033, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: af92dc0ddd9b3509b821166adffb36b2
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Tl_ads2", "host": "ZrSe2", "dopant": "Tl", "site": "ads2", "depth": 2.235946277773685, "conv1": -0.0052019, "conv2": 0.00140705, "en1": -176.53572991, "en2": -176.53034202, "defecttype": "adsorbate", "extension_factor": 1.1207245717539112, "supercell": 331, "dopant_chemical_potential": -2.229339995, "eform": -0.2490011350000181, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 739ab30f5ca441d2730eb79da70e9dd4
username: fafb
key_value_pairs:
  {"name": "Te4W2_Er_ads1", "host": "W2Te4", "dopant": "Er", "site": "ads1", "depth": 2.307765918904237, "conv1": -0.00312076, "conv2": -7.80293e-05, "en1": -353.64820789, "en2": -353.68186491, "defecttype": "adsorbate", "extension_factor": 0.9910339336086524, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 65c9d36ff4ebb04585e7acf803ce79af
username: fafb
key_value_pairs:
  {"name": "Se4W2_Zr_int0", "host": "W2Se4", "dopant": "Zr", "site": "int0", "depth": 0.001663460129340395, "conv1": -0.641146, "conv2": 0.0234989, "en1": -680.45935938, "en2": -681.54573993, "defecttype": "interstitial", "extension_factor": 1.1562802550963207, "supercell": 441, "dopant_chemical_potential": -8.521698665, "eform": 10.850372845000008, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": false}


unique_id: eb54c685f5ce37fc268b01867d2e5c7c
username: fafb
key_value_pairs:
  {"name": "Se4W2_Tb_ads1", "host": "W2Se4", "dopant": "Tb", "site": "ads1", "depth": 1.9941126111358412, "conv1": 0.00138292, "conv2": -0.000670006, "en1": -686.24017846, "en2": -686.22847597, "defecttype": "adsorbate", "extension_factor": 0.8900136915221109, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: abc50ad007e83fdcfa34fa11704336ab
username: fafb
key_value_pairs:
  {"name": "Se4W2_I_int2", "host": "W2Se4", "dopant": "I", "site": "int2", "depth": -0.005374257108724902, "conv1": 0.00422704, "conv2": -0.0204242, "en1": -628.07650122, "en2": -629.6542217, "defecttype": "interstitial", "extension_factor": 13.407296103925876, "supercell": 441, "dopant_chemical_potential": -1.522929255, "eform": 55.74312166499998, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": -11, "converged": true}


unique_id: e444e35d6c1d3ba1fad81c907d2d1316
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Sm_ads1", "host": "ZrSe2", "dopant": "Sm", "site": "ads1", "depth": 1.7829135886911909, "conv1": -0.0460314, "conv2": 0.00338644, "en1": -179.34185204, "en2": -179.58790959, "defecttype": "adsorbate", "extension_factor": 0.8314544615539141, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 3c7a630432bb773cbc019803a3d5d6e4
username: fafb
key_value_pairs:
  {"name": "Si2_Ho_ads0", "host": "Si2", "dopant": "Ho", "site": "ads0", "depth": 9.552817077907429, "conv1": -0.00125624, "conv2": -4.40724e-05, "en1": -84.90605739, "en2": -84.90582585, "defecttype": "adsorbate", "extension_factor": 0.9597505549718576, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 27a3ef5e092dbd3ef27525c9342123fc
username: fafb
key_value_pairs:
  {"name": "Se4W2_Cu_int3", "host": "W2Se4", "dopant": "Cu", "site": "int3", "depth": 1.38102467796353, "conv1": -0.0200985999999999, "conv2": 0.0180671, "en1": -685.64911944, "en2": -685.5805968, "defecttype": "adsorbate", "extension_factor": 1.2104634138274344, "supercell": 441, "dopant_chemical_potential": -3.7298232125, "eform": 2.0236405225000085, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 11bc9505e2b6a1670955e7da770bf5bb
username: fafb
key_value_pairs:
  {"name": "Sn2_B_ads1", "host": "Sn2", "dopant": "B", "site": "ads1", "depth": 0.6569212752246879, "conv1": 0.00682162, "conv2": -0.0241085, "en1": -62.47821968, "en2": -62.69916292, "defecttype": "interstitial", "extension_factor": 0.9042876014479552, "supercell": 331, "dopant_chemical_potential": -6.7059564875, "eform": 1.6550588775, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 4be6cbf889e237ba8ba05fa844e0cdca
username: fafb
key_value_pairs:
  {"name": "Se4W2_Sc_ads1", "host": "W2Se4", "dopant": "Sc", "site": "ads1", "depth": 1.9061807892578795, "conv1": -0.00342818, "conv2": 0.00460763, "en1": -687.84750667, "en2": -687.90387785, "defecttype": "adsorbate", "extension_factor": 0.9047330034353782, "supercell": 441, "dopant_chemical_potential": -6.249091255, "eform": 2.219627515000017, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 98f27a3f09f0336bca73bf35f04e8b04
username: fafb
key_value_pairs:
  {"name": "Sn2_Cr_ads2", "host": "Sn2", "dopant": "Cr", "site": "ads2", "depth": 1.6469811833861703, "conv1": -0.0381779, "conv2": -0.00244993, "en1": -66.93220466, "en2": -67.03437967, "defecttype": "interstitial", "extension_factor": 0.914739433680974, "supercell": 331, "dopant_chemical_potential": -9.512811205, "eform": 0.1266968449999925, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 3c202f2a738dfdd301487bffd8c2a86f
username: fafb
key_value_pairs:
  {"name": "Sn2_Ba_ads2", "host": "Sn2", "dopant": "Ba", "site": "ads2", "depth": 4.491444544366722, "conv1": -0.00288904, "conv2": -3.4459e-05, "en1": -61.33380778, "en2": -61.3503414, "defecttype": "adsorbate", "extension_factor": 0.9581796663861668, "supercell": 331, "dopant_chemical_potential": -1.90654936, "eform": -1.7955267299999984, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 93587aa86f34b9b8368199bf1e9677b9
username: fafb
key_value_pairs:
  {"name": "Se4W2_Au_ads0", "host": "W2Se4", "dopant": "Au", "site": "ads0", "depth": 2.321000516713677, "conv1": -0.00148476, "conv2": -7.6102e-05, "en1": -684.63361203, "en2": -684.63985681, "defecttype": "adsorbate", "extension_factor": 0.9894329138668124, "supercell": 441, "dopant_chemical_potential": -3.2074311425, "eform": 2.441988442500006, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 23201c8334a1e3378125443d52476cd6
username: fafb
key_value_pairs:
  {"name": "Se4W2_Bi_int4", "host": "W2Se4", "dopant": "Bi", "site": "int4", "depth": -1.6042605754859143, "conv1": 0.0495989, "conv2": 0.0150409999999999, "en1": -680.37767332, "en2": -680.87363316, "defecttype": "adsorbate", "extension_factor": 1.3836181803072825, "supercell": 441, "dopant_chemical_potential": -3.8828783716666666, "eform": 6.883659321666587, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 782721e6a1b8cf823794aad5e5f9a39d
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Nd_ads0", "host": "ZrSe2", "dopant": "Nd", "site": "ads0", "depth": 2.482881396486725, "conv1": -0.00315133, "conv2": -0.0209953, "en1": -177.07773468, "en2": -177.09885095, "defecttype": "adsorbate", "extension_factor": 0.8943258193095869, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: d37ec3b85828a23b53322c99ffb4df42
username: fafb
key_value_pairs:
  {"name": "Sn2_Cs_ads0", "host": "Sn2", "dopant": "Cs", "site": "ads0", "depth": 6.514065265220016, "conv1": -0.00870364, "conv2": 1.68409e-05, "en1": -59.58866803, "en2": -59.83917371, "defecttype": "adsorbate", "extension_factor": 0.9800819769076218, "supercell": 331, "dopant_chemical_potential": -0.847900625, "eform": -1.343007774999998, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: a9989001a94ab4607dc8a7d8a4967648
username: fafb
key_value_pairs:
  {"name": "Si2_La_ads1", "host": "Si2", "dopant": "La", "site": "ads1", "depth": 6.203430245414365, "conv1": 0.00195421, "conv2": 0.000824378, "en1": -88.1742752, "en2": -88.11616025, "defecttype": "adsorbate", "extension_factor": 0.9167173581790132, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 47f9eaa6e60269fde4abe39bc00859fc
username: fafb
key_value_pairs:
  {"name": "Se4W2_As_ads1", "host": "W2Se4", "dopant": "As", "site": "ads1", "depth": 1.9263995864445753, "conv1": -0.00385659, "conv2": -0.00168228, "en1": -685.48266633, "en2": -685.52395571, "defecttype": "adsorbate", "extension_factor": 1.0021820033698048, "supercell": 441, "dopant_chemical_potential": -4.681127165, "eform": 3.03158556499998, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 8beb3e22bddaa416dc20e895a182c197
username: fafb
key_value_pairs:
  {"name": "Se4W2_Tb_int3", "host": "W2Se4", "dopant": "Tb", "site": "int3", "depth": 1.2426678590323084, "conv1": 0.0218577, "conv2": -0.0195502, "en1": -681.31038259, "en2": -682.17738235, "defecttype": "adsorbate", "extension_factor": 1.3946728905132852, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: db641829bcf12993077f0295986b0e0b
username: fafb
key_value_pairs:
  {"name": "Sn2_Sb_int1", "host": "Sn2", "dopant": "Sb", "site": "int1", "depth": -0.005580544294553128, "conv1": -0.00489993, "conv2": 0.00322564, "en1": -61.22348338, "en2": -61.27521314, "defecttype": "interstitial", "extension_factor": 1.6276472451513286, "supercell": 331, "dopant_chemical_potential": -4.14761935, "eform": 0.5206715200000014, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 8bdffe4fb7970c33c5034dd1df9742a5
username: fafb
key_value_pairs:
  {"name": "Se4W2_Co_ads0", "host": "W2Se4", "dopant": "Co", "site": "ads0", "depth": 2.120325150377004, "conv1": -0.0025513, "conv2": -3.54766e-05, "en1": -686.64804045, "en2": -686.6332834, "defecttype": "adsorbate", "extension_factor": 0.962948582997835, "supercell": 441, "dopant_chemical_potential": -7.035318725, "eform": 4.276449434999994, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: 72f9a8e5064f0991eb4b1e5b509a46aa
username: fafb
key_value_pairs:
  {"name": "Si2_Cd_int1", "host": "Si2", "dopant": "Cd", "site": "int1", "depth": -0.0026089476594110556, "conv1": -0.0019606, "conv2": -0.00740143, "en1": -78.77516026, "en2": -78.75957982, "defecttype": "interstitial", "extension_factor": 1.6633598708456454, "supercell": 331, "dopant_chemical_potential": -0.76510757, "eform": 4.460687420000001, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 3479cc0d199c04096f2602cf20a0dbd5
username: fafb
key_value_pairs:
  {"name": "Si2_P_ads0", "host": "Si2", "dopant": "P", "site": "ads0", "depth": 7.638744854700783, "conv1": -0.0047437, "conv2": -0.00918475, "en1": -86.20829159, "en2": -86.75331683, "defecttype": "adsorbate", "extension_factor": 1.0820835882714372, "supercell": 331, "dopant_chemical_potential": -5.37555892, "eform": 1.0774017599999972, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 85cef8225c397a869bb3cef814aa6ff8
username: fafb
key_value_pairs:
  {"name": "Si2_Fe_ads1", "host": "Si2", "dopant": "Fe", "site": "ads1", "depth": 4.355315709003254, "conv1": 0.0125495, "conv2": -0.0194672, "en1": -88.42762711, "en2": -89.1189883, "defecttype": "adsorbate", "extension_factor": 0.9486131901532432, "supercell": 331, "dopant_chemical_potential": -8.24112909, "eform": 1.5773004600000018, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": -2, "converged": true}


unique_id: 7593d0064a36654f764753abcfc1ef56
username: fafb
key_value_pairs:
  {"name": "Te4W2_Nd_ads0", "host": "W2Te4", "dopant": "Nd", "site": "ads0", "depth": 2.4133157643070717, "conv1": -0.00251202, "conv2": -0.00018205, "en1": -353.68435249, "en2": -353.70443379, "defecttype": "adsorbate", "extension_factor": 0.952448895438902, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: 2fde3ef3460035eabb5815556129cb69
username: fafb
key_value_pairs:
  {"name": "Sn2_Cu_ads1", "host": "Sn2", "dopant": "Cu", "site": "ads1", "depth": 3.9671981735481645, "conv1": -0.00808309, "conv2": 0.0914028, "en1": -61.35051315, "en2": -60.85141747, "defecttype": "adsorbate", "extension_factor": 0.93999449610205, "supercell": 331, "dopant_chemical_potential": -3.7298232125, "eform": 0.526671052499998, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 424ae2ccd8c82957fd90dccdc58a951f
username: fafb
key_value_pairs:
  {"name": "Se2Zr_F_ads2", "host": "ZrSe2", "dopant": "F", "site": "ads2", "depth": 0.7398584974414826, "conv1": -0.00451621, "conv2": -0.00369836, "en1": -178.43866977, "en2": -178.51029066, "defecttype": "interstitial", "extension_factor": 1.0960129907247065, "supercell": 331, "dopant_chemical_potential": -1.8299670325, "eform": -2.6283227375000218, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 871e2303c4633a6c4ab1aae98260cda2
username: fafb
key_value_pairs:
  {"name": "Se4W2_S_ads2", "host": "W2Se4", "dopant": "S", "site": "ads2", "depth": 1.6770936591019356, "conv1": -0.00392515, "conv2": 6.599290000000001e-07, "en1": -685.82688341, "en2": -685.84909086, "defecttype": "adsorbate", "extension_factor": 1.0453852034397606, "supercell": 441, "dopant_chemical_potential": -3.50545684, "eform": 1.5307800899999284, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: cdb98adccb07752eac9d2e27d09a9a03
username: fafb
key_value_pairs:
  {"name": "Se4W2_N_int2", "host": "W2Se4", "dopant": "N", "site": "int2", "depth": -0.010759916348456073, "conv1": -0.173799, "conv2": 0.0921575, "en1": -679.66526206, "en2": -679.92365257, "defecttype": "interstitial", "extension_factor": 1.058025806911789, "supercell": 441, "dopant_chemical_potential": -8.34141351, "eform": 12.292175050000033, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: 76cd7ba0eb72258125e8c057551a413d
username: fafb
key_value_pairs:
  {"name": "Si2_Re_ads0", "host": "Si2", "dopant": "Re", "site": "ads0", "depth": 9.849108966350855, "conv1": 0.0204137, "conv2": -0.000580227, "en1": -88.83717534, "en2": -88.8327003, "defecttype": "adsorbate", "extension_factor": 0.9078651852898808, "supercell": 331, "dopant_chemical_potential": -12.42760037, "eform": 6.050059740000003, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 2664745fb1902c87dabdf1b34096ace4
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Sn_ads2", "host": "ZrSe2", "dopant": "Sn", "site": "ads2", "depth": 1.925092760450198, "conv1": 0.00123701, "conv2": 1.26284e-05, "en1": -177.23035910000002, "en2": -177.26316706, "defecttype": "adsorbate", "extension_factor": 1.0617770463872915, "supercell": 331, "dopant_chemical_potential": -3.846099155, "eform": 0.6349329849999874, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: acbc3a657061e19f4b02a9c6b84c511e
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ta_ads2", "host": "W2Se4", "dopant": "Ta", "site": "ads2", "depth": 1.425814391746049, "conv1": -0.00412174, "conv2": -8.91006e-05, "en1": -691.20594353, "en2": -691.24427678, "defecttype": "adsorbate", "extension_factor": 0.8526740283231151, "supercell": 441, "dopant_chemical_potential": -11.81970551, "eform": 4.449842840000025, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: 8797d1a0b84ff45ea3906cbd9357c6b7
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ce_ads0", "host": "ZrSe2", "dopant": "Ce", "site": "ads0", "depth": 2.5430788286722152, "conv1": 0.0840899, "conv2": -0.6404449999999999, "en1": -178.15948469999998, "en2": -178.81922706, "defecttype": "adsorbate", "extension_factor": 0.940227614085558, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: a0092a542b90aa987dc7694e0ae213f3
username: fafb
key_value_pairs:
  {"name": "Se4W2_Os_int4", "host": "W2Se4", "dopant": "Os", "site": "int4", "depth": -0.813951071940119, "conv1": -0.0179932, "conv2": -0.0007372069999999, "en1": -690.71296736, "en2": -690.84166605, "defecttype": "interstitial", "extension_factor": 1.066696381220113, "supercell": 441, "dopant_chemical_potential": -11.25578988, "eform": 4.288537940000017, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 2515ffb952cba2af6e0747dc52c91603
username: fafb
key_value_pairs:
  {"name": "Si2_Er_int1", "host": "Si2", "dopant": "Er", "site": "int1", "depth": 0.0020455965601772416, "conv1": -0.001592, "conv2": -0.00113837, "en1": -84.81768631, "en2": -84.85313621, "defecttype": "interstitial", "extension_factor": 1.9483403575214349, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 9a0ddb6bed106e2313cd31c0a07b89d6
username: fafb
key_value_pairs:
  {"name": "Se4W2_Be_int3", "host": "W2Se4", "dopant": "Be", "site": "int3", "depth": 1.0765630419642418, "conv1": -0.00617411, "conv2": -0.000410557, "en1": -685.60387939, "en2": -685.64204381, "defecttype": "adsorbate", "extension_factor": 1.0755901380711963, "supercell": 441, "dopant_chemical_potential": -3.758531975, "eform": 1.9909022749999568, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: d8e8e139562e8ca13daa9266f5cc18f0
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ti_ads0", "host": "W2Te4", "dopant": "Ti", "site": "ads0", "depth": 2.313344293813492, "conv1": -0.00402293, "conv2": -7.872390000000001e-05, "en1": -355.77728872, "en2": -355.79276329, "defecttype": "adsorbate", "extension_factor": 0.971904559646256, "supercell": 331, "dopant_chemical_potential": -7.834724325, "eform": 4.425434855000023, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 4, "converged": true}


unique_id: cf44f257e7c4261fc52c767950f32051
username: fafb
key_value_pairs:
  {"name": "Se4W2_Yb_ads0", "host": "W2Se4", "dopant": "Yb", "site": "ads0", "depth": 2.4933729497621475, "conv1": 0.00122869, "conv2": -0.000683008, "en1": -684.28447244, "en2": -684.32296847, "defecttype": "adsorbate", "extension_factor": 0.9675420287813778, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: 339c4d77ac3d96eac8d8406691d78686
username: fafb
key_value_pairs:
  {"name": "Te4W2_Mn_ads0", "host": "W2Te4", "dopant": "Mn", "site": "ads0", "depth": 2.3244690640512413, "conv1": -0.0049158, "conv2": -4.63904e-05, "en1": -357.57577288, "en2": -357.58599458, "defecttype": "adsorbate", "extension_factor": 0.9951999767367836, "supercell": 331, "dopant_chemical_potential": -8.9133661725, "eform": 3.7108454125000296, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": -5, "converged": true}


unique_id: 423c695cde42ca1b205451d0931427c6
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ge_ads1", "host": "W2Se4", "dopant": "Ge", "site": "ads1", "depth": 1.9895953517897174, "conv1": -0.00411064, "conv2": 0.00374315, "en1": -685.80700689, "en2": -685.85146474, "defecttype": "adsorbate", "extension_factor": 1.0190604376003365, "supercell": 441, "dopant_chemical_potential": -4.507869405, "eform": 2.530818774999992, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 52169bbf95dfb88966aaf021112843ad
username: fafb
key_value_pairs:
  {"name": "Si2_H_int1", "host": "Si2", "dopant": "H", "site": "int1", "depth": -0.03730842223662138, "conv1": -0.00285107, "conv2": -0.000141921, "en1": -84.78143387, "en2": -84.80341168, "defecttype": "interstitial", "extension_factor": 0.8365947562628645, "supercell": 331, "dopant_chemical_potential": -3.3953663975, "eform": 1.0471143875000042, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: cdd12558542213d6137aa6b2dbb8778c
username: fafb
key_value_pairs:
  {"name": "Se4W2_Mg_ads0", "host": "W2Se4", "dopant": "Mg", "site": "ads0", "depth": 2.337121053678616, "conv1": 0.0422672, "conv2": -0.00306016, "en1": -683.63675107, "en2": -683.64675449, "defecttype": "adsorbate", "extension_factor": 0.9834627440157412, "supercell": 441, "dopant_chemical_potential": -1.502700195, "eform": 1.7303598149999404, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: ee22b68ce94d1e9fab22d1ae91a35ded
username: fafb
key_value_pairs:
  {"name": "Se4W2_Hf_int0", "host": "W2Se4", "dopant": "Hf", "site": "int0", "depth": 0.006063940213742997, "conv1": -0.0648978, "conv2": -0.00805212, "en1": -670.52477406, "en2": -674.67853998, "defecttype": "interstitial", "extension_factor": 2.1037268421056754, "supercell": 441, "dopant_chemical_potential": -9.92359994, "eform": 19.119474069999995, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 5, "converged": false}


unique_id: 209c29e3e256c10bc88daa606fd277b6
username: fafb
key_value_pairs:
  {"name": "Si2_Pd_int1", "host": "Si2", "dopant": "Pd", "site": "int1", "depth": -0.009927485876514248, "conv1": -0.00476896, "conv2": 0.00821158, "en1": -87.18937084, "en2": -87.1829855, "defecttype": "interstitial", "extension_factor": 1.2661943213512847, "supercell": 331, "dopant_chemical_potential": -5.223210975, "eform": 0.4953851449999993, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: fb943447a8cf0aa2ea40805db898ed94
username: fafb
key_value_pairs:
  {"name": "Te4W2_Mo_ads2", "host": "W2Te4", "dopant": "Mo", "site": "ads2", "depth": 1.653926077077328, "conv1": 0.0006813339999999, "conv2": -0.000390718, "en1": -358.23772553, "en2": -358.55459601, "defecttype": "adsorbate", "extension_factor": 0.9353239013531798, "supercell": 331, "dopant_chemical_potential": -10.90733766, "eform": 4.736215469999994, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 4, "converged": true}


unique_id: cb4d5b95659926660b918d84d64a9b8a
username: fafb
key_value_pairs:
  {"name": "Se4W2_Fe_int4", "host": "W2Se4", "dopant": "Fe", "site": "int4", "depth": -0.7329882420377255, "conv1": -0.0540318, "conv2": -0.00123477, "en1": -650.50853004, "en2": -689.84738623, "defecttype": "interstitial", "extension_factor": 1.117993089535593, "supercell": 441, "dopant_chemical_potential": -8.24112909, "eform": 2.268156969999991, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": -2, "converged": false}


unique_id: ff83efdcdd9cf4f3c89c8dcd767820a1
username: fafb
key_value_pairs:
  {"name": "Sn2_Rh_ads2", "host": "Sn2", "dopant": "Rh", "site": "ads2", "depth": -0.010083429727326948, "conv1": -0.0104954, "conv2": 0.000188325, "en1": -65.71554653, "en2": -65.79556119, "defecttype": "interstitial", "extension_factor": 1.1127965289826471, "supercell": 331, "dopant_chemical_potential": -7.24930329, "eform": -0.8979925900000012, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: fb6de88cf2af2eb558cecd0006a757b3
username: fafb
key_value_pairs:
  {"name": "Si2_Sm_int1", "host": "Si2", "dopant": "Sm", "site": "int1", "depth": -0.0037480698141861162, "conv1": -0.00194454, "conv2": -0.00598459, "en1": -84.22276471, "en2": -84.27447446, "defecttype": "interstitial", "extension_factor": 1.9020739863392488, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 3c1d27ff7fefc797c7c78b5674f5448b
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ho_int0", "host": "ZrSe2", "dopant": "Ho", "site": "int0", "depth": -0.00021477798101304877, "conv1": -0.00136951, "conv2": -7.60391e-05, "en1": -177.52663064, "en2": -177.5392962, "defecttype": "interstitial", "extension_factor": 1.4690949287809931, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: f385a744205f889c90fd91a143145056
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Mn_ads0", "host": "ZrSe2", "dopant": "Mn", "site": "ads0", "depth": 2.5317784338559646, "conv1": -0.00386772, "conv2": -0.000904085, "en1": -180.24016067, "en2": -180.27615912, "defecttype": "adsorbate", "extension_factor": 0.9827995024534532, "supercell": 331, "dopant_chemical_potential": -8.9133661725, "eform": 2.6892079424999995, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: b31d0305e0ec349c32498286116ff1b8
username: fafb
key_value_pairs:
  {"name": "Te4W2_Hg_int4", "host": "W2Te4", "dopant": "Hg", "site": "int4", "depth": -0.6366411060482533, "conv1": -0.0707049999999999, "conv2": -0.068657, "en1": -347.43247403, "en2": -347.98279445, "defecttype": "interstitial", "extension_factor": 1.0597721163330072, "supercell": 331, "dopant_chemical_potential": -0.183595435, "eform": 4.584274805000034, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": false}


unique_id: 6eb9dfe18a1c81d0f6bb7c50c3f1a8f0
username: fafb
key_value_pairs:
  {"name": "Sn2_Ni_int1", "host": "Sn2", "dopant": "Ni", "site": "int1", "depth": 0.023366920537224493, "conv1": -0.00566626, "conv2": -0.0050817, "en1": -62.10939732, "en2": -62.82129044, "defecttype": "interstitial", "extension_factor": 1.089136000153324, "supercell": 331, "dopant_chemical_potential": -5.469610195, "eform": 0.2965850650000004, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: c83e77cd37146aea2b5461f45ce7e9b9
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ru_ads0", "host": "W2Se4", "dopant": "Ru", "site": "ads0", "depth": 2.1976594226646013, "conv1": -0.00236453, "conv2": -4.92953e-05, "en1": -687.50940343, "en2": -687.51785165, "defecttype": "adsorbate", "extension_factor": 0.9426019100499928, "supercell": 441, "dopant_chemical_potential": -9.241992205, "eform": 5.5985546649999645, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: b3cf82f6daa8b6005b85b98aeca5967d
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ti_ads0", "host": "ZrSe2", "dopant": "Ti", "site": "ads0", "depth": 2.5101013810637585, "conv1": -0.000429629, "conv2": -0.0152766999999999, "en1": -178.49152019, "en2": -178.70888462, "defecttype": "adsorbate", "extension_factor": 0.952894975606196, "supercell": 331, "dopant_chemical_potential": -7.834724325, "eform": 3.177840594999996, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 24ccb5fb23493d3cb99e603cc21c0484
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ce_ads0", "host": "W2Te4", "dopant": "Ce", "site": "ads0", "depth": 2.538965720679326, "conv1": 0.331314, "conv2": 0.0151694, "en1": -354.6291195, "en2": -354.76946666, "defecttype": "adsorbate", "extension_factor": 0.9672635929355964, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 4, "converged": false}


unique_id: 6eae00579647334e2b6b1aca19fe8678
username: fafb
key_value_pairs:
  {"name": "Te4W2_Dy_int3", "host": "W2Te4", "dopant": "Dy", "site": "int3", "depth": 0.13504868179057902, "conv1": -0.0264726, "conv2": -0.156316, "en1": -353.18420798, "en2": -353.45392501, "defecttype": "interstitial", "extension_factor": 1.3160526392085692, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: e4a5fa425fa0f0fcfc94aa1960eeb7bb
username: fafb
key_value_pairs:
  {"name": "Te4W2_Sn_ads2", "host": "W2Te4", "dopant": "Sn", "site": "ads2", "depth": 1.6457404517366134, "conv1": -0.00353982, "conv2": -0.000667263, "en1": -354.8115148, "en2": -354.85011447, "defecttype": "adsorbate", "extension_factor": 1.007743893108172, "supercell": 331, "dopant_chemical_potential": -3.846099155, "eform": 1.379458505000012, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: cef6ac741ff8d3a34e7ebcaaba9e2d9e
username: fafb
key_value_pairs:
  {"name": "Sn2_Gd_int1", "host": "Sn2", "dopant": "Gd", "site": "int1", "depth": 0.0001371903301974309, "conv1": -0.00286669, "conv2": -0.000538779, "en1": -63.27486849, "en2": -63.27821583, "defecttype": "interstitial", "extension_factor": 1.3952186220938845, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: c56c93569b793bd86c060737d736c2df
username: fafb
key_value_pairs:
  {"name": "Sn2_Be_ads1", "host": "Sn2", "dopant": "Be", "site": "ads1", "depth": 2.0059042938414633, "conv1": 0.00911811, "conv2": -0.0217317, "en1": -59.88446763, "en2": -59.89115492, "defecttype": "adsorbate", "extension_factor": 1.073072489503075, "supercell": 331, "dopant_chemical_potential": -3.758531975, "eform": 1.5156423650000008, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 7e5f98b656dd9abe5c6fa8a4fdad918b
username: fafb
key_value_pairs:
  {"name": "Te4W2_K_ads2", "host": "W2Te4", "dopant": "K", "site": "ads2", "depth": 2.1335866003736386, "conv1": -0.00488385, "conv2": -0.000336009, "en1": -354.16768952, "en2": -354.18996188, "defecttype": "adsorbate", "extension_factor": 0.9954403862310296, "supercell": 331, "dopant_chemical_potential": -1.04398594, "eform": -0.7625021199999924, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: bb7c2379ad872a26f132501aeac452c0
username: fafb
key_value_pairs:
  {"name": "Se4W2_La_int4", "host": "W2Se4", "dopant": "La", "site": "int4", "depth": -0.791594477484988, "conv1": 0.00551135, "conv2": 0.0497631999999999, "en1": -681.97646105, "en2": -681.92946695, "defecttype": "interstitial", "extension_factor": 1.1556878522835876, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 13d1b6f309718afb37e1d0c9cfcd03a5
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Mo_ads2", "host": "ZrSe2", "dopant": "Mo", "site": "ads2", "depth": 2.135401766307612, "conv1": 0.544813, "conv2": -0.00727777, "en1": -180.3328994, "en2": -180.7801241, "defecttype": "adsorbate", "extension_factor": 1.079400905893453, "supercell": 331, "dopant_chemical_potential": -10.90733766, "eform": 4.179214449999994, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 4c765e8b07854bf2e98700120e611c35
username: fafb
key_value_pairs:
  {"name": "Si2_Bi_ads1", "host": "Si2", "dopant": "Bi", "site": "ads1", "depth": 8.530505455695478, "conv1": 0.910705, "conv2": 1.54844, "en1": -86.73794937, "en2": -86.47843552, "defecttype": "adsorbate", "extension_factor": 1.1050371149500458, "supercell": 331, "dopant_chemical_potential": -3.8828783716666666, "eform": -0.1403974783333379, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 41d645e7e5fd7ec3bf7fc21012ae76af
username: fafb
key_value_pairs:
  {"name": "Se4W2_Al_int3", "host": "W2Se4", "dopant": "Al", "site": "int3", "depth": 0.9129659577744159, "conv1": -0.00785231, "conv2": 0.000345635, "en1": -684.61078487, "en2": -684.65915741, "defecttype": "interstitial", "extension_factor": 1.1112722342768664, "supercell": 441, "dopant_chemical_potential": -3.7374191225, "eform": 2.9526758224999408, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 7a27f0a0cc05066079210d7dd54d01df
username: fafb
key_value_pairs:
  {"name": "Si2_Ag_ads2", "host": "Si2", "dopant": "Ag", "site": "ads2", "depth": 5.167397931292036, "conv1": 0.0114275, "conv2": -0.0109263, "en1": -84.48942899, "en2": -84.51294395, "defecttype": "adsorbate", "extension_factor": 1.063538964909868, "supercell": 331, "dopant_chemical_potential": -2.7174974175, "eform": 0.6597131375000074, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 7a207a57e31f3d878c3d2bd5479a2a9f
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Si_ads2", "host": "ZrSe2", "dopant": "Si", "site": "ads2", "depth": 1.6169770013298068, "conv1": -0.00326089, "conv2": 0.00738267, "en1": -177.98719981, "en2": -177.98502652, "defecttype": "adsorbate", "extension_factor": 1.1196665538837538, "supercell": 331, "dopant_chemical_potential": -5.420370725, "eform": 1.487345094999997, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 1d846e79ce328ea04dbfe4ae5125006b
username: fafb
key_value_pairs:
  {"name": "Te4W2_Cd_ads1", "host": "W2Te4", "dopant": "Cd", "site": "ads1", "depth": 2.5066713398976304, "conv1": -0.00472931, "conv2": -6.75205e-05, "en1": -352.36265168, "en2": -352.44564988, "defecttype": "adsorbate", "extension_factor": 1.144196917990394, "supercell": 331, "dopant_chemical_potential": -0.76510757, "eform": 0.702931509999987, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 64c7234b9e59dc6dd9fffbea64723257
username: fafb
key_value_pairs:
  {"name": "Sn2_F_ads1", "host": "Sn2", "dopant": "F", "site": "ads1", "depth": 2.035625959368675, "conv1": -0.0101973999999999, "conv2": -0.00348367, "en1": -63.41998694, "en2": -63.56830956, "defecttype": "adsorbate", "extension_factor": 1.5796277070130718, "supercell": 331, "dopant_chemical_potential": -1.8299670325, "eform": -4.090077217500004, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 659c982e7e895b49e79e88714c649765
username: fafb
key_value_pairs:
  {"name": "Te4W2_Sr_int3", "host": "W2Te4", "dopant": "Sr", "site": "int3", "depth": 0.1540792276856065, "conv1": -0.389135, "conv2": 0.0537175999999999, "en1": -347.01976784, "en2": -349.11153925, "defecttype": "interstitial", "extension_factor": 1.2716514818770908, "supercell": 331, "dopant_chemical_potential": -1.6408387475, "eform": 4.912773317499985, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 2, "converged": false}


unique_id: f40e260e9e7c0d2735fb4859f35a3c96
username: fafb
key_value_pairs:
  {"name": "Se4W2_P_ads1", "host": "W2Se4", "dopant": "P", "site": "ads1", "depth": 1.7476594987781593, "conv1": -0.000416435, "conv2": -0.00361901, "en1": -685.99763096, "en2": -686.1544954, "defecttype": "adsorbate", "extension_factor": 0.9909711322412016, "supercell": 441, "dopant_chemical_potential": -5.37555892, "eform": 3.0954776300000013, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 129f7ef6d863ae6f53b9138044163f4c
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Na_ads2", "host": "ZrSe2", "dopant": "Na", "site": "ads2", "depth": 2.177997704918217, "conv1": 0.59473, "conv2": -1.04056, "en1": -176.88821428, "en2": -178.82751485, "defecttype": "adsorbate", "extension_factor": 1.000584907113771, "supercell": 331, "dopant_chemical_potential": -1.3120441066666666, "eform": -3.463469853333345, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: fb0a5296c82d5b8bf26bb3e543272e36
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ir_int0", "host": "W2Se4", "dopant": "Ir", "site": "int0", "depth": -0.06087331991197765, "conv1": -0.919097, "conv2": -0.1564289999999999, "en1": -672.30996552, "en2": -673.61384039, "defecttype": "interstitial", "extension_factor": 1.14382019609234, "supercell": 441, "dopant_chemical_potential": -8.8569808225, "eform": 19.117554542500024, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: 49b23679dbf4c9ed8b17b0e03dad7431
username: fafb
key_value_pairs:
  {"name": "Sn2_Li_ads1", "host": "Sn2", "dopant": "Li", "site": "ads1", "depth": 3.5553235352367536, "conv1": -0.0144409, "conv2": 0.00915658, "en1": -59.94935347, "en2": -59.95975724, "defecttype": "adsorbate", "extension_factor": 1.0793754547869905, "supercell": 331, "dopant_chemical_potential": -1.90645214, "eform": -0.4050397900000025, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 8d0ded37cda22b9ed098205c7b1ebaf0
username: fafb
key_value_pairs:
  {"name": "Sn2_Pr_ads1", "host": "Sn2", "dopant": "Pr", "site": "ads1", "depth": 4.168202691285719, "conv1": 0.00225067, "conv2": -0.00810376, "en1": -62.37647003, "en2": -62.39289539, "defecttype": "adsorbate", "extension_factor": 0.8660805597188808, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 32793979532df2d692e346dd18d6cc34
username: fafb
key_value_pairs:
  {"name": "Te4W2_Na_ads2", "host": "W2Te4", "dopant": "Na", "site": "ads2", "depth": 1.894203606128844, "conv1": 2.08802, "conv2": 1.97009, "en1": -355.06755853, "en2": -356.286052, "defecttype": "adsorbate", "extension_factor": 1.0013716861798758, "supercell": 331, "dopant_chemical_potential": -1.3120441066666666, "eform": -2.590534073333311, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": false}


unique_id: c265c8dceec3fbf77aeedde83c462df1
username: fafb
key_value_pairs:
  {"name": "Te4W2_Xe_int3", "host": "W2Te4", "dopant": "Xe", "site": "int3", "depth": 0.0012999527956573228, "conv1": -14992.3, "conv2": -0.0558276999999999, "en1": -9898.88711532, "en2": -292.35743033, "defecttype": "interstitial", "extension_factor": 8.898952373156604, "supercell": 331, "dopant_chemical_potential": -0.04017684, "eform": 60.06622033000001, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": -3, "converged": false}


unique_id: a10f143debed034d4506b36413156aed
username: fafb
key_value_pairs:
  {"name": "Te4W2_Pt_int4", "host": "W2Te4", "dopant": "Pt", "site": "int4", "depth": -0.6957466169107188, "conv1": -0.0235975, "conv2": -0.0024841, "en1": -356.37108013, "en2": -356.46505, "defecttype": "interstitial", "extension_factor": 1.0689684173616243, "supercell": 331, "dopant_chemical_potential": -6.1156370275, "eform": 2.034060847499987, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: c8712d807d7627529b3996e2185d15e0
username: fafb
key_value_pairs:
  {"name": "Sn2_Ir_ads2", "host": "Sn2", "dopant": "Ir", "site": "ads2", "depth": -0.010822520295495158, "conv1": -0.0442533, "conv2": -0.000897226, "en1": -66.73101458, "en2": -66.82645747, "defecttype": "interstitial", "extension_factor": 1.0439388814656592, "supercell": 331, "dopant_chemical_potential": -8.8569808225, "eform": -0.3212113374999941, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: c7d175a51560926fbf0cb132c09ef8c3
username: fafb
key_value_pairs:
  {"name": "Se4W2_Pr_int3", "host": "W2Se4", "dopant": "Pr", "site": "int3", "depth": 1.2889819812377914, "conv1": -0.8127479999999999, "conv2": 0.0760269, "en1": -679.00368933, "en2": -680.41476149, "defecttype": "adsorbate", "extension_factor": 1.6842298609473294, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 3, "converged": false}


unique_id: 5530d3c85606e685e58a5d750657ad98
username: fafb
key_value_pairs:
  {"name": "Te4W2_Si_ads2", "host": "W2Te4", "dopant": "Si", "site": "ads2", "depth": 1.406953137508929, "conv1": -0.00256788, "conv2": -0.000906354, "en1": -355.61075033, "en2": -355.63046122, "defecttype": "adsorbate", "extension_factor": 0.9881203095003446, "supercell": 331, "dopant_chemical_potential": -5.420370725, "eform": 2.1733833250000334, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 2a04b1f5b9064ee206f5eedeaee60430
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Cd_ads1", "host": "ZrSe2", "dopant": "Cd", "site": "ads1", "depth": 2.3240176499773257, "conv1": 0.00213179, "conv2": 0.00395525, "en1": -174.08622136, "en2": -174.13206369999995, "defecttype": "adsorbate", "extension_factor": 1.0589537758858811, "supercell": 331, "dopant_chemical_potential": -0.76510757, "eform": 0.6850447599999846, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 8a7a298e41e5a20ac1ff8bb5cdd4f9f4
username: fafb
key_value_pairs:
  {"name": "Se2Zr_B_ads2", "host": "ZrSe2", "dopant": "B", "site": "ads2", "depth": 0.7901910952555545, "conv1": 0.00195183, "conv2": -0.00417036, "en1": -179.22729577, "en2": -179.27367088, "defecttype": "interstitial", "extension_factor": 1.1658583637653346, "supercell": 331, "dopant_chemical_potential": -6.7059564875, "eform": 1.4842864974999903, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 40d221e2d90d6ef513ae5f3fbd62e4f0
username: fafb
key_value_pairs:
  {"name": "Se4W2_Lu_ads1", "host": "W2Se4", "dopant": "Lu", "site": "ads1", "depth": 1.9503839673003396, "conv1": -0.00376208, "conv2": 0.00191979, "en1": -686.02341907, "en2": -685.94872562, "defecttype": "adsorbate", "extension_factor": 0.8875154554722757, "supercell": 441, "dopant_chemical_potential": -4.452474715, "eform": 2.3781632049999706, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 699966cb5b71a9e9110e76a5dfc3e5b2
username: fafb
key_value_pairs:
  {"name": "Se4W2_Nd_ads1", "host": "W2Se4", "dopant": "Nd", "site": "ads1", "depth": 2.0309903668913876, "conv1": 0.00287401, "conv2": 0.023737, "en1": -686.63236041, "en2": -686.60784685, "defecttype": "adsorbate", "extension_factor": 0.8858141333509724, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: f69917bf2e4cfbb78bfda1d773cdc908
username: fafb
key_value_pairs:
  {"name": "Se4W2_H_int4", "host": "W2Se4", "dopant": "H", "site": "int4", "depth": -0.3349637605113422, "conv1": -0.00325066, "conv2": -0.000128104, "en1": -686.17267074, "en2": -686.18147503, "defecttype": "interstitial", "extension_factor": 1.0238312253931907, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": 1.088305477499974, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": -1, "converged": true}


unique_id: 19c598e70bccebe3fe9248f59ff5bc49
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Sb_ads2", "host": "ZrSe2", "dopant": "Sb", "site": "ads2", "depth": 1.571120259475734, "conv1": -0.00470696, "conv2": -0.0418223, "en1": -176.35181773, "en2": -176.45015768, "defecttype": "adsorbate", "extension_factor": 0.9740210057393456, "supercell": 331, "dopant_chemical_potential": -4.14761935, "eform": 1.749462559999999, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: f9b79229f1c2caadb0aad423d1253ba2
username: fafb
key_value_pairs:
  {"name": "Te4W2_Co_ads1", "host": "W2Te4", "dopant": "Co", "site": "ads1", "depth": 1.934095556675833, "conv1": -0.00165723, "conv2": -0.000101374, "en1": -355.28942308, "en2": -355.30027585, "defecttype": "adsorbate", "extension_factor": 0.9951252500884368, "supercell": 331, "dopant_chemical_potential": -7.035318725, "eform": 4.118516695000015, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: ad016193f23d0db18df7d1143a6bc5bc
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Tc_ads1", "host": "ZrSe2", "dopant": "Tc", "site": "ads1", "depth": 1.5656252589124298, "conv1": -0.00493567, "conv2": 0.00313376, "en1": -181.380708, "en2": -181.38579762, "defecttype": "adsorbate", "extension_factor": 0.8451768582989888, "supercell": 331, "dopant_chemical_potential": -10.341723195, "eform": 3.007926464999983, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: bb6612c4a157d06a6a986736b431d649
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Sc_ads0", "host": "ZrSe2", "dopant": "Sc", "site": "ads0", "depth": 2.4713636427410717, "conv1": -0.000272574, "conv2": -0.00670743, "en1": -178.07422907, "en2": -178.30577099, "defecttype": "adsorbate", "extension_factor": 0.9608480244305744, "supercell": 331, "dopant_chemical_potential": -6.249091255, "eform": 1.9953211549999743, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 8f8295b182319e768962ae70a2d3c3bc
username: fafb
key_value_pairs:
  {"name": "Te4W2_As_ads0", "host": "W2Te4", "dopant": "As", "site": "ads0", "depth": 2.1908949924398766, "conv1": -0.00339289, "conv2": -0.000294563, "en1": -354.20929049999995, "en2": -354.22333864, "defecttype": "adsorbate", "extension_factor": 0.9863087180331154, "supercell": 331, "dopant_chemical_potential": -4.681127165, "eform": 2.8412623449999983, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 36f00ce16646285a5f6d991db0143b16
username: fafb
key_value_pairs:
  {"name": "Si2_Ir_ads1", "host": "Si2", "dopant": "Ir", "site": "ads1", "depth": 5.414499599692871, "conv1": -0.0210977999999999, "conv2": 0.0777128999999999, "en1": -89.86391763, "en2": -90.21374273, "defecttype": "adsorbate", "extension_factor": 0.9449462891500424, "supercell": 331, "dopant_chemical_potential": -8.8569808225, "eform": 1.098397762499994, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 25c310593da7d2a1c744e1dc1eef03b9
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Au_ads1", "host": "ZrSe2", "dopant": "Au", "site": "ads1", "depth": 2.043763961515992, "conv1": 0.00129317, "conv2": -0.000169802, "en1": -175.38115214, "en2": -175.46930233, "defecttype": "adsorbate", "extension_factor": 0.9895442224045252, "supercell": 331, "dopant_chemical_potential": -3.2074311425, "eform": 1.790129702499983, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 1a50cd35c73a3f232e916645e81b7acc
username: fafb
key_value_pairs:
  {"name": "Se4W2_Zr_int4", "host": "W2Se4", "dopant": "Zr", "site": "int4", "depth": -0.670203089633891, "conv1": -0.00217023, "conv2": -0.00269886, "en1": -688.98443601, "en2": -690.54349588, "defecttype": "adsorbate", "extension_factor": 1.1062585395909532, "supercell": 441, "dopant_chemical_potential": -8.521698665, "eform": 1.8526168949999529, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: ae631222b2239b4c22ed7a111ad9e250
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Cu_int2", "host": "ZrSe2", "dopant": "Cu", "site": "int2", "depth": 0.8119380229718756, "conv1": -0.0208469, "conv2": -0.0102774, "en1": -177.02546248, "en2": -177.00685859, "defecttype": "interstitial", "extension_factor": 1.0289617702921714, "supercell": 331, "dopant_chemical_potential": -3.7298232125, "eform": 0.7749655124999806, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 6db3496d81db064cc646052c779614df
username: fafb
key_value_pairs:
  {"name": "Te4W2_Re_int4", "host": "W2Te4", "dopant": "Re", "site": "int4", "depth": -0.5992040010590757, "conv1": -0.0255009, "conv2": -0.0102392, "en1": -359.84995705, "en2": -360.12346235, "defecttype": "interstitial", "extension_factor": 1.0624581540007945, "supercell": 331, "dopant_chemical_potential": -12.42760037, "eform": 4.687611839999995, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 4d3f9b12d3abf91ea843fd362761e06d
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ca_ads2", "host": "W2Se4", "dopant": "Ca", "site": "ads2", "depth": 1.7372877312401867, "conv1": -0.0165179, "conv2": -2.30872e-05, "en1": -686.46486645, "en2": -686.55260389, "defecttype": "adsorbate", "extension_factor": 0.9131677232363086, "supercell": 441, "dopant_chemical_potential": -1.9296010675, "eform": -0.7485887125000252, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 17484df6b14467a09afa9573ebe8255e
username: fafb
key_value_pairs:
  {"name": "Se2Zr_H_ads0", "host": "ZrSe2", "dopant": "H", "site": "ads0", "depth": 1.8321113702588319, "conv1": -0.00394683, "conv2": -0.0001251779999999, "en1": -176.75417604, "en2": -176.78527251, "defecttype": "adsorbate", "extension_factor": 0.9691961508891808, "supercell": 331, "dopant_chemical_potential": -3.3953663975, "eform": 0.6620947774999895, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: d8ff48f2398ae69e65303f979009a0eb
username: fafb
key_value_pairs:
  {"name": "Si2_Li_ads2", "host": "Si2", "dopant": "Li", "site": "ads2", "depth": 5.595111364273523, "conv1": -0.00352826, "conv2": 0.00480154, "en1": -85.04128877, "en2": -85.06430929, "defecttype": "adsorbate", "extension_factor": 1.4208230761516591, "supercell": 331, "dopant_chemical_potential": -1.90645214, "eform": -0.7026974799999965, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: d22fba7bf7ddcd7b57933aaad4a5b402
username: fafb
key_value_pairs:
  {"name": "Te4W2_Tc_ads1", "host": "W2Te4", "dopant": "Tc", "site": "ads1", "depth": 1.9660864977608357, "conv1": -0.00428505, "conv2": -6.51309e-05, "en1": -356.76175326, "en2": -356.65820977, "defecttype": "adsorbate", "extension_factor": 0.9582098560282556, "supercell": 331, "dopant_chemical_potential": -10.341723195, "eform": 6.066987245000021, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 5, "converged": true}


unique_id: d3191a042df4a3c84a5854bfbfc8cd7f
username: fafb
key_value_pairs:
  {"name": "Te4W2_Sb_ads2", "host": "W2Te4", "dopant": "Sb", "site": "ads2", "depth": 1.766233943041684, "conv1": -0.0041703999999999, "conv2": 0.00011163, "en1": -354.29562825, "en2": -354.30857865, "defecttype": "adsorbate", "extension_factor": 1.019956921271572, "supercell": 331, "dopant_chemical_potential": -4.14761935, "eform": 2.222514519999991, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: ed33467f86774953427407ccb4cc761b
username: fafb
key_value_pairs:
  {"name": "Sn2_K_ads0", "host": "Sn2", "dopant": "K", "site": "ads0", "depth": 8.195518006761208, "conv1": -0.0495243, "conv2": -5.6128e-05, "en1": -59.54943493, "en2": -59.62269612, "defecttype": "adsorbate", "extension_factor": 0.9959775912675376, "supercell": 331, "dopant_chemical_potential": -1.04398594, "eform": -0.9304448700000012, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 75fbaf6a249bae5aad27823a92dad92c
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Co_ads1", "host": "ZrSe2", "dopant": "Co", "site": "ads1", "depth": 1.465452886847459, "conv1": -0.00519171, "conv2": 0.0006873119999999, "en1": -179.35942166, "en2": -179.39532311, "defecttype": "adsorbate", "extension_factor": 0.8573790468227561, "supercell": 331, "dopant_chemical_potential": -7.035318725, "eform": 1.6919965049999952, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: dc294a990d662d460077539ad2318031
username: fafb
key_value_pairs:
  {"name": "Si2_Pr_ads2", "host": "Si2", "dopant": "Pr", "site": "ads2", "depth": 6.827263955388259, "conv1": -0.00360172, "conv2": -0.00184943, "en1": -88.16644733, "en2": -88.17922251, "defecttype": "adsorbate", "extension_factor": 0.8645595251527805, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 7757eba3fee71099aa06119406b1426b
username: fafb
key_value_pairs:
  {"name": "Se2Zr_I_ads2", "host": "ZrSe2", "dopant": "I", "site": "ads2", "depth": 2.6140661441652346, "conv1": 0.000222934, "conv2": -0.00435014, "en1": -174.62006942, "en2": -174.708014, "defecttype": "adsorbate", "extension_factor": 1.2812551217511, "supercell": 331, "dopant_chemical_potential": -1.522929255, "eform": 0.8669161449999965, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 55a98eb1ec8f226330204831e442017c
username: fafb
key_value_pairs:
  {"name": "Te4W2_Cu_int2", "host": "W2Te4", "dopant": "Cu", "site": "int2", "depth": 0.10926298665668113, "conv1": -0.673863, "conv2": -0.1444619999999999, "en1": -304.68000759, "en2": -309.42106648, "defecttype": "interstitial", "extension_factor": 3.509208212211063, "supercell": 331, "dopant_chemical_potential": -3.7298232125, "eform": 46.69223055250003, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 11, "converged": false}


unique_id: 1767083f7ab6ae8612fdf417bda4c3be
username: fafb
key_value_pairs:
  {"name": "Te4W2_Au_ads1", "host": "W2Te4", "dopant": "Au", "site": "ads1", "depth": 2.065157968320527, "conv1": -0.00147987, "conv2": -0.0001286379999999, "en1": -353.35206691, "en2": -353.36668758, "defecttype": "adsorbate", "extension_factor": 1.004477385506518, "supercell": 331, "dopant_chemical_potential": -3.2074311425, "eform": 2.224217382499988, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 3d3b98e342740c8e210347385c465e13
username: fafb
key_value_pairs:
  {"name": "Si2_Hg_ads0", "host": "Si2", "dopant": "Hg", "site": "ads0", "depth": 12.212099632728059, "conv1": -0.00477797, "conv2": -0.000497875, "en1": -82.54658262, "en2": -82.57130218, "defecttype": "adsorbate", "extension_factor": 1.1454427713789015, "supercell": 331, "dopant_chemical_potential": -0.183595435, "eform": 0.0674529249999969, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: e5289c3e041037d185127b05e3baeb59
username: fafb
key_value_pairs:
  {"name": "Te4W2_Sc_ads0", "host": "W2Te4", "dopant": "Sc", "site": "ads0", "depth": 2.4366597146241338, "conv1": -0.00402434, "conv2": -0.000191454, "en1": -354.88517764, "en2": -354.89272942, "defecttype": "adsorbate", "extension_factor": 0.9880810213877708, "supercell": 331, "dopant_chemical_potential": -6.249091255, "eform": 3.739835654999984, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: ffe8dd0e464dcb503cf877925d5afb45
username: fafb
key_value_pairs:
  {"name": "Se2Zr_As_ads0", "host": "ZrSe2", "dopant": "As", "site": "ads0", "depth": 2.4203218436126304, "conv1": -0.00057854, "conv2": -0.000152735, "en1": -176.53363201, "en2": -176.58265631, "defecttype": "adsorbate", "extension_factor": 0.998550119588926, "supercell": 331, "dopant_chemical_potential": -4.681127165, "eform": 2.1504717449999844, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: fbe561cab50ab824168d65ea0ae93033
username: fafb
key_value_pairs:
  {"name": "Si2_Be_ads2", "host": "Si2", "dopant": "Be", "site": "ads2", "depth": 0.22683273505581755, "conv1": -0.0015029, "conv2": -0.000259862, "en1": -84.06611679, "en2": -84.11460834, "defecttype": "interstitial", "extension_factor": 1.3076021058237757, "supercell": 331, "dopant_chemical_potential": -3.758531975, "eform": 2.0990833049999966, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 11f233b506282dd162fa776a98e50540
username: fafb
key_value_pairs:
  {"name": "Se4W2_Er_ads0", "host": "W2Se4", "dopant": "Er", "site": "ads0", "depth": 2.4769232379247237, "conv1": -0.00907443, "conv2": -0.00224457, "en1": -685.44579477, "en2": -685.52632413, "defecttype": "adsorbate", "extension_factor": 0.9685133107474264, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 70d19f0291b438f988143c276049f44c
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Se_ads2", "host": "ZrSe2", "dopant": "Se", "site": "ads2", "depth": 0.1506452851613654, "conv1": -0.00546289, "conv2": -7.44129e-05, "en1": -177.26058493, "en2": -177.26792166, "defecttype": "interstitial", "extension_factor": 1.0070754374882014, "supercell": 331, "dopant_chemical_potential": -3.5038482133333333, "eform": 0.2879274433333081, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 8cbdf629255ed544146fd1b5a6b2a7f6
username: fafb
key_value_pairs:
  {"name": "Te4W2_Pm_ads0", "host": "W2Te4", "dopant": "Pm", "site": "ads0", "depth": 2.3982617675045126, "conv1": -0.00373742, "conv2": -0.00015859, "en1": -353.58245449, "en2": -353.60322681, "defecttype": "adsorbate", "extension_factor": 0.9493731012550308, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: 47d6576a04b72c045db8b56b686b7c48
username: fafb
key_value_pairs:
  {"name": "Sn2_Bi_ads2", "host": "Sn2", "dopant": "Bi", "site": "ads2", "depth": 3.385559671047379, "conv1": 0.0239542, "conv2": -0.0729928, "en1": -61.7442661, "en2": -61.85904754, "defecttype": "adsorbate", "extension_factor": 1.2462986684305268, "supercell": 331, "dopant_chemical_potential": -3.8828783716666666, "eform": -0.3279038583333329, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": -2, "converged": true}


unique_id: 41a0c48efc453dd92be313fd5ee8749f
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ga_ads0", "host": "ZrSe2", "dopant": "Ga", "site": "ads0", "depth": 2.54926008355403, "conv1": -0.00350531, "conv2": -9.54312e-05, "en1": -176.23514328, "en2": -176.27259378, "defecttype": "adsorbate", "extension_factor": 1.0128977800910903, "supercell": 331, "dopant_chemical_potential": -2.92144759375, "eform": 0.7008547037499939, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 9530fcc746402153a165a0b3d60e990a
username: fafb
key_value_pairs:
  {"name": "Si2_Yb_int1", "host": "Si2", "dopant": "Yb", "site": "int1", "depth": 0.017904186247653667, "conv1": -0.00118547, "conv2": -0.00866736, "en1": -81.12604590000001, "en2": -81.1462934, "defecttype": "interstitial", "extension_factor": 1.5700374225655316, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: dce603da59638ff2d7eae347e0fc7cff
username: fafb
key_value_pairs:
  {"name": "Sn2_Eu_int1", "host": "Sn2", "dopant": "Eu", "site": "int1", "depth": 0.0003163207560553678, "conv1": -0.00334128, "conv2": 0.000630903, "en1": -60.28514677, "en2": -60.30493189, "defecttype": "interstitial", "extension_factor": 1.2812873498392463, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 16dcdeaf670b4a741b497bcc95a13d4a
username: fafb
key_value_pairs:
  {"name": "Sn2_Ag_ads1", "host": "Sn2", "dopant": "Ag", "site": "ads1", "depth": 3.8164252152955878, "conv1": 0.168155, "conv2": 0.000324666, "en1": -59.73229194, "en2": -59.72775011, "defecttype": "adsorbate", "extension_factor": 1.0204627298969495, "supercell": 331, "dopant_chemical_potential": -2.7174974175, "eform": 0.6380126174999972, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: 68a3e844f7b066bea852f08d15c984d1
username: fafb
key_value_pairs:
  {"name": "Te4W2_Tb_ads0", "host": "W2Te4", "dopant": "Tb", "site": "ads0", "depth": 2.3735968596374994, "conv1": -0.00239539, "conv2": -0.00013246, "en1": -353.20394795, "en2": -353.42869516, "defecttype": "adsorbate", "extension_factor": 0.947093581780418, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 992f76a733adc9ba601b76906a59c906
username: fafb
key_value_pairs:
  {"name": "Sn2_Rb_ads0", "host": "Sn2", "dopant": "Rb", "site": "ads0", "depth": 8.529695850860856, "conv1": -0.0007117219999999, "conv2": -0.00194445, "en1": -59.37526668, "en2": -59.35113037, "defecttype": "adsorbate", "extension_factor": 0.9935780422446492, "supercell": 331, "dopant_chemical_potential": -0.933634225, "eform": -0.7692308350000006, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 1189325662fca48a5d9408fca1ea18ef
username: fafb
key_value_pairs:
  {"name": "Se4W2_Cr_int4", "host": "W2Se4", "dopant": "Cr", "site": "int4", "depth": -0.726690609626665, "conv1": -0.0103422999999999, "conv2": -0.0020556, "en1": -690.51831453, "en2": -690.60247663, "defecttype": "interstitial", "extension_factor": 1.087537360047077, "supercell": 441, "dopant_chemical_potential": -9.512811205, "eform": 2.7847486850000203, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 9b212a31f37bb6cead0849bbaf7f374c
username: fafb
key_value_pairs:
  {"name": "Si2_Hf_ads1", "host": "Si2", "dopant": "Hf", "site": "ads1", "depth": 6.017758048035656, "conv1": -0.000296235, "conv2": 0.00159303, "en1": -90.16816836, "en2": -90.23499665, "defecttype": "adsorbate", "extension_factor": 0.8682238836425635, "supercell": 331, "dopant_chemical_potential": -9.92359994, "eform": 2.143762960000002, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 2e5114220d4e32475aea77d32e0a3876
username: fafb
key_value_pairs:
  {"name": "Si2_Mg_int1", "host": "Si2", "dopant": "Mg", "site": "int1", "depth": 0.12796200194524918, "conv1": -0.00433288, "conv2": -0.000238601, "en1": -81.4404666, "en2": -81.42111285, "defecttype": "interstitial", "extension_factor": 1.5413100296416795, "supercell": 331, "dopant_chemical_potential": -1.502700195, "eform": 2.5367470150000004, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 3d709af81f128f25ac07414bad712a9a
username: fafb
key_value_pairs:
  {"name": "Se4W2_Br_ads1", "host": "W2Se4", "dopant": "Br", "site": "ads1", "depth": 2.338265778185366, "conv1": 0.00144368, "conv2": -0.00144673, "en1": -684.81161585, "en2": -684.83806474, "defecttype": "adsorbate", "extension_factor": 1.1457860546182796, "supercell": 441, "dopant_chemical_potential": -1.64240752625, "eform": 0.6787568962499253, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 2990455ffdf97962ba7ac57d25dfe865
username: fafb
key_value_pairs:
  {"name": "Sn2_Tl_int1", "host": "Sn2", "dopant": "Tl", "site": "int1", "depth": -0.00766719145048028, "conv1": 0.0479428, "conv2": -0.00483318, "en1": -58.87255674, "en2": -58.88455814, "defecttype": "interstitial", "extension_factor": 1.6056703353649813, "supercell": 331, "dopant_chemical_potential": -2.229339995, "eform": 0.9930471649999966, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 9398c05453f19abeea9c81dbb5584324
username: fafb
key_value_pairs:
  {"name": "Se4W2_Pd_ads0", "host": "W2Se4", "dopant": "Pd", "site": "ads0", "depth": 2.208106973877379, "conv1": -0.00205715, "conv2": -9.11905e-05, "en1": -686.7409504, "en2": -686.75086969, "defecttype": "adsorbate", "extension_factor": 0.9614970329171222, "supercell": 441, "dopant_chemical_potential": -5.223210975, "eform": 2.34675539500003, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 922451facb3b9586ae70227df0c2c5fe
username: fafb
key_value_pairs:
  {"name": "Si2_Ru_int1", "host": "Si2", "dopant": "Ru", "site": "int1", "depth": 0.001774517336431101, "conv1": -0.00422212, "conv2": -0.00623548, "en1": -91.33313247, "en2": -91.36710776, "defecttype": "interstitial", "extension_factor": 1.095776965482156, "supercell": 331, "dopant_chemical_potential": -9.241992205, "eform": 0.3300441150000051, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 70e0a9590e44ce023cfe09d92929ed5c
username: fafb
key_value_pairs:
  {"name": "Si2_Y_ads2", "host": "Si2", "dopant": "Y", "site": "ads2", "depth": 5.9706153286245245, "conv1": -0.00417653, "conv2": 6.25987e-05, "en1": -89.46165542, "en2": -89.50284179, "defecttype": "adsorbate", "extension_factor": 0.8561355540421437, "supercell": 331, "dopant_chemical_potential": -6.42870606, "eform": -0.6189760600000049, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 954c0a2ea4b8a1f0da10dc5901dc25ec
username: fafb
key_value_pairs:
  {"name": "Sn2_Nb_int1", "host": "Sn2", "dopant": "Nb", "site": "int1", "depth": 0.12405182162769182, "conv1": -2.78323, "conv2": -0.203236, "en1": -72.14691072, "en2": -73.10511573, "defecttype": "interstitial", "extension_factor": 1.2699294958736975, "supercell": 331, "dopant_chemical_potential": -10.22726841, "eform": -5.229582009999994, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": -1, "converged": false}


unique_id: 82a6423efc1d28175e53ba0687b879fe
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Tb_ads0", "host": "ZrSe2", "dopant": "Tb", "site": "ads0", "depth": 2.559595452608178, "conv1": -5.08009e-05, "conv2": -0.0017454999999999, "en1": -176.59709035, "en2": -176.87639782, "defecttype": "adsorbate", "extension_factor": 0.9293346425517638, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: a92d72982c340731ac327a479496bb4f
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ga_ads0", "host": "W2Te4", "dopant": "Ga", "site": "ads0", "depth": 2.3183879419022873, "conv1": -0.0030976999999999, "conv2": -7.55902e-05, "en1": -353.38928087, "en2": -353.40187741, "defecttype": "adsorbate", "extension_factor": 1.023459442766521, "supercell": 331, "dopant_chemical_potential": -2.92144759375, "eform": 1.9030440037500087, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: c3a536a0c835923350b5b050f56e0eca
username: fafb
key_value_pairs:
  {"name": "Te4W2_Se_ads2", "host": "W2Te4", "dopant": "Se", "site": "ads2", "depth": 1.710456165772069, "conv1": -0.00314602, "conv2": -0.000193327, "en1": -354.23885891, "en2": -354.25861493, "defecttype": "adsorbate", "extension_factor": 1.050938098228129, "supercell": 331, "dopant_chemical_potential": -3.5038482133333333, "eform": 1.6287071033333178, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 515574c35de91ec93d622b998808a26e
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Pm_ads0", "host": "ZrSe2", "dopant": "Pm", "site": "ads0", "depth": 2.462289249084499, "conv1": -0.00332158, "conv2": 0.00226046, "en1": -176.99640392, "en2": -177.03654619, "defecttype": "adsorbate", "extension_factor": 0.9067272411482497, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: b0a5c04a9587a5c26bdab90f8d163691
username: fafb
key_value_pairs:
  {"name": "Si2_Rh_ads1", "host": "Si2", "dopant": "Rh", "site": "ads1", "depth": 3.83575999703771, "conv1": 0.1300619999999999, "conv2": 0.098242, "en1": -89.35406449, "en2": -89.2701067, "defecttype": "adsorbate", "extension_factor": 0.916975022441944, "supercell": 331, "dopant_chemical_potential": -7.24930329, "eform": 0.4343562600000013, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 3dc272d4ec9834b573c643502ce4e9f3
username: fafb
key_value_pairs:
  {"name": "Se2Zr_N_ads2", "host": "ZrSe2", "dopant": "N", "site": "ads2", "depth": 0.8738593663604942, "conv1": 0.0346966, "conv2": -0.0715677, "en1": -179.3512416, "en2": -180.09274695, "defecttype": "interstitial", "extension_factor": 1.0981317371249992, "supercell": 331, "dopant_chemical_potential": -8.34141351, "eform": 2.300667449999997, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 3f334496fa41b1b168958062be31a650
username: fafb
key_value_pairs:
  {"name": "Si2_Pt_ads0", "host": "Si2", "dopant": "Pt", "site": "ads0", "depth": 9.135986639584795, "conv1": 0.00310834, "conv2": 0.00338691, "en1": -86.79509143, "en2": -86.80468064, "defecttype": "adsorbate", "extension_factor": 0.9116861311704936, "supercell": 331, "dopant_chemical_potential": -6.1156370275, "eform": 1.7661160574999997, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: c1e96428ca26b522d10e832c36bedc8f
username: fafb
key_value_pairs:
  {"name": "Si2_Al_ads2", "host": "Si2", "dopant": "Al", "site": "ads2", "depth": 5.290706246463727, "conv1": -0.0278026, "conv2": -8.16489e-05, "en1": -85.45396528, "en2": -85.60364636, "defecttype": "adsorbate", "extension_factor": 2.0494366947496108, "supercell": 331, "dopant_chemical_potential": -3.7374191225, "eform": 0.5889324325000014, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: ecd8bf43a0e028cd1cc65d0d3c2eb5bb
username: fafb
key_value_pairs:
  {"name": "Se2Zr_S_int2", "host": "ZrSe2", "dopant": "S", "site": "int2", "depth": 0.3292823422307029, "conv1": -0.00211845, "conv2": 5.85042e-05, "en1": -176.10739107, "en2": -176.1287032, "defecttype": "interstitial", "extension_factor": 1.0754417839878088, "supercell": 331, "dopant_chemical_potential": -3.50545684, "eform": 1.4287545299999982, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 6876c0c5dabc27e96f60b1769397f137
username: fafb
key_value_pairs:
  {"name": "Sn2_I_ads1", "host": "Sn2", "dopant": "I", "site": "ads1", "depth": 3.8075947469540794, "conv1": -0.00267259, "conv2": 0.00160057, "en1": -60.27495226, "en2": -60.03160854, "defecttype": "adsorbate", "extension_factor": 1.2177381681639985, "supercell": 331, "dopant_chemical_potential": -1.522929255, "eform": -0.8604139750000013, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 174b2e629fcbaa10dbcb2ce0813e3e2f
username: fafb
key_value_pairs:
  {"name": "Sn2_Fe_ads2", "host": "Sn2", "dopant": "Fe", "site": "ads2", "depth": 0.8334997103291454, "conv1": 0.158476, "conv2": -0.0708946, "en1": -65.23576171, "en2": -65.66011352, "defecttype": "interstitial", "extension_factor": 1.0434123870871492, "supercell": 331, "dopant_chemical_potential": -8.24112909, "eform": 0.2292808800000028, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": -1, "converged": false}


unique_id: 8f3ebfa735f32290525a63ec72eba34c
username: fafb
key_value_pairs:
  {"name": "Te4W2_W_int4", "host": "W2Te4", "dopant": "W", "site": "int4", "depth": 0.0386322439092711, "conv1": -0.0245919, "conv2": 0.00424783, "en1": -359.96490427, "en2": -360.29659389, "defecttype": "interstitial", "extension_factor": 1.0714307194905393, "supercell": 331, "dopant_chemical_potential": -12.932701305, "eform": 5.019581235000009, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 678be5f5d5178a4636ea050a40930de0
username: fafb
key_value_pairs:
  {"name": "Si2_Cu_ads2", "host": "Si2", "dopant": "Cu", "site": "ads2", "depth": 2.711675434781704, "conv1": -0.0261513, "conv2": -0.0391279999999999, "en1": -85.52033864, "en2": -85.66772078, "defecttype": "adsorbate", "extension_factor": 1.0438784608284768, "supercell": 331, "dopant_chemical_potential": -3.7298232125, "eform": 0.5172621025000042, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: d8d4501ff263507556cb94007e3f2822
username: fafb
key_value_pairs:
  {"name": "Sn2_Sr_ads0", "host": "Sn2", "dopant": "Sr", "site": "ads0", "depth": 7.503552240795635, "conv1": -0.00311388, "conv2": 0.0232502999999999, "en1": -58.89194136, "en2": -58.94958631, "defecttype": "adsorbate", "extension_factor": 0.9718590473759792, "supercell": 331, "dopant_chemical_potential": -1.6408387475, "eform": 0.3395177474999984, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 7326ab3b3e31c19079ddeaceb99ca480
username: fafb
key_value_pairs:
  {"name": "Si2_Au_int1", "host": "Si2", "dopant": "Au", "site": "int1", "depth": -0.02209918204853254, "conv1": 0.0173513, "conv2": -0.000429563, "en1": -82.76470334, "en2": -82.74645863, "defecttype": "interstitial", "extension_factor": 1.4698918990475538, "supercell": 331, "dopant_chemical_potential": -3.2074311425, "eform": 2.916132182499993, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 90168b510f76dc94c8a82f474e9dcbf0
username: fafb
key_value_pairs:
  {"name": "Te4W2_Lu_ads0", "host": "W2Te4", "dopant": "Lu", "site": "ads0", "depth": 2.4818779991629834, "conv1": -0.00375794, "conv2": -6.38434e-05, "en1": -353.62603316, "en2": -353.65270975, "defecttype": "adsorbate", "extension_factor": 0.976510043044294, "supercell": 331, "dopant_chemical_potential": -4.452474715, "eform": 3.1832387850000208, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: cb22216dffa76061c2b472af39939adf
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ru_int0", "host": "W2Se4", "dopant": "Ru", "site": "int0", "depth": -0.021645343322853183, "conv1": 0.20401, "conv2": -0.0112026, "en1": -672.50184631, "en2": -673.99204978, "defecttype": "interstitial", "extension_factor": 1.1255884060073982, "supercell": 441, "dopant_chemical_potential": -9.241992205, "eform": 19.124356534999976, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": false}


unique_id: 933ee48c00901065b19b46c68786f088
username: fafb
key_value_pairs:
  {"name": "Se4W2_C_int3", "host": "W2Se4", "dopant": "C", "site": "int3", "depth": 0.5243771372379721, "conv1": -0.00311531, "conv2": -0.00678206, "en1": -689.34643303, "en2": -689.35326081, "defecttype": "interstitial", "extension_factor": 1.1104425406891183, "supercell": 441, "dopant_chemical_potential": -9.2282470075, "eform": 3.749400307499924, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 8032fc05686c3ff74aae609f3ed9b354
username: fafb
key_value_pairs:
  {"name": "Si2_Tc_int1", "host": "Si2", "dopant": "Tc", "site": "int1", "depth": 0.0001234343678553604, "conv1": -0.00241239, "conv2": -0.0013397, "en1": -91.76984554, "en2": -91.7847161, "defecttype": "interstitial", "extension_factor": 1.1560627279512932, "supercell": 331, "dopant_chemical_potential": -10.341723195, "eform": 1.0121667650000037, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: a17b87e64ba7d7ae2fa8d190c1281318
username: fafb
key_value_pairs:
  {"name": "Te4W2_Li_int2", "host": "W2Te4", "dopant": "Li", "site": "int2", "depth": -0.01596701160404946, "conv1": -0.0115652, "conv2": -0.000852418, "en1": -350.49305356, "en2": -350.55011606, "defecttype": "interstitial", "extension_factor": 1.0408429244671078, "supercell": 331, "dopant_chemical_potential": -1.90645214, "eform": 3.739809900000013, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: d519b15de663bf6425f518faa0b9c9f5
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Cl_ads2", "host": "ZrSe2", "dopant": "Cl", "site": "ads2", "depth": 1.2014965014929015, "conv1": -0.0181112, "conv2": 0.00120128, "en1": -176.13480158, "en2": -176.17179547, "defecttype": "adsorbate", "extension_factor": 1.1443304838750328, "supercell": 331, "dopant_chemical_potential": -1.84984151, "eform": -0.2699530700000183, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 2c2d81bd56fe47ace9be99ad8e3a7228
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ho_int4", "host": "W2Te4", "dopant": "Ho", "site": "int4", "depth": -0.5424324891365964, "conv1": -0.110472, "conv2": -0.0244612, "en1": -351.20017176, "en2": -351.86433613, "defecttype": "interstitial", "extension_factor": 1.1764096557317134, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: 70ce05471141f115c8407d66b6a3c63e
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Lu_ads0", "host": "ZrSe2", "dopant": "Lu", "site": "ads0", "depth": 2.6106483190093157, "conv1": 0.00324326, "conv2": -0.00100999, "en1": -176.76710141, "en2": -176.83915571, "defecttype": "adsorbate", "extension_factor": 0.943303676840194, "supercell": 331, "dopant_chemical_potential": -4.452474715, "eform": 1.665319894999988, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: f3240a8c259018b0a13dd62060b0acf0
username: fafb
key_value_pairs:
  {"name": "Sn2_Xe_ads0", "host": "Sn2", "dopant": "Xe", "site": "ads0", "depth": 7.8223185392984185, "conv1": 0.0377291, "conv2": 0.00453933, "en1": -57.60223396, "en2": -57.67233655, "defecttype": "adsorbate", "extension_factor": 1.1680525112308686, "supercell": 331, "dopant_chemical_potential": -0.04017684, "eform": 0.0161056000000021, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 6c93fba818a323b7a635b59bc821d09c
username: fafb
key_value_pairs:
  {"name": "Sn2_Na_int1", "host": "Sn2", "dopant": "Na", "site": "int1", "depth": -0.0020576101579087847, "conv1": -0.00476037, "conv2": 0.00166275, "en1": -58.62130908, "en2": -58.66305332, "defecttype": "interstitial", "extension_factor": 1.0203966102832651, "supercell": 331, "dopant_chemical_potential": -1.3120441066666666, "eform": 0.2972560966666629, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: cbe3dfaa1dfa1d311f47762d44bf390e
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Hg_int0", "host": "ZrSe2", "dopant": "Hg", "site": "int0", "depth": 0.010435550604195366, "conv1": -0.00409826, "conv2": 0.0031334, "en1": -170.23301819999998, "en2": -170.32878812, "defecttype": "interstitial", "extension_factor": 1.394741294698435, "supercell": 331, "dopant_chemical_potential": -0.183595435, "eform": 3.906808204999975, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: cff11a1a1f25ae21a2d6e2814349de29
username: fafb
key_value_pairs:
  {"name": "Sn2_O_ads0", "host": "Sn2", "dopant": "O", "site": "ads0", "depth": 3.078985290881205, "conv1": -0.0049912, "conv2": -0.00962448, "en1": -63.19651377, "en2": -63.2953563, "defecttype": "adsorbate", "extension_factor": 1.0226819261142035, "supercell": 331, "dopant_chemical_potential": -4.953416425, "eform": -0.6936745650000021, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: e598066bcf4d97f26a1a819f6f43d4ed
username: fafb
key_value_pairs:
  {"name": "Se4W2_Os_int0", "host": "W2Se4", "dopant": "Os", "site": "int0", "depth": -0.00736430035067183, "conv1": 0.0205481, "conv2": -0.184919, "en1": -680.18063292, "en2": -682.44212505, "defecttype": "interstitial", "extension_factor": 1.11722923734351, "supercell": 441, "dopant_chemical_potential": -11.25578988, "eform": 12.688078940000016, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 956b5cd63472764f276f5da5c82ada64
username: fafb
key_value_pairs:
  {"name": "Sn2_La_ads2", "host": "Sn2", "dopant": "La", "site": "ads2", "depth": 4.293504354298402, "conv1": -0.543552, "conv2": -0.0400842, "en1": -64.4447933, "en2": -63.94770456, "defecttype": "adsorbate", "extension_factor": 0.9670486256534404, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: be43bc5a1e7b2c60064a53f96db5aeec
username: fafb
key_value_pairs:
  {"name": "Sn2_Si_int1", "host": "Sn2", "dopant": "Si", "site": "int1", "depth": -0.0011917459946606222, "conv1": 0.00375638, "conv2": 0.00387756, "en1": -62.14192402, "en2": -62.17903465, "defecttype": "interstitial", "extension_factor": 1.220474839616871, "supercell": 331, "dopant_chemical_potential": -5.420370725, "eform": 0.8896013850000006, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 3a72db45ddf1b2366e7dbe478ab71202
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Pr_int2", "host": "ZrSe2", "dopant": "Pr", "site": "int2", "depth": 1.4509174587243099, "conv1": -0.1753819999999999, "conv2": -0.090262, "en1": -179.65932625, "en2": -180.01318297, "defecttype": "adsorbate", "extension_factor": 1.3174700753491493, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: 5d3102e44e942afcb28e25bb365fc7b9
username: fafb
key_value_pairs:
  {"name": "Se4W2_Cd_ads0", "host": "W2Se4", "dopant": "Cd", "site": "ads0", "depth": 2.735088882953173, "conv1": -0.00369964, "conv2": -0.00198759, "en1": -683.84274235, "en2": -683.89125045, "defecttype": "adsorbate", "extension_factor": 1.1034924592548807, "supercell": 441, "dopant_chemical_potential": -0.76510757, "eform": 0.7482712299999456, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: ea0c3085eef994f60643cf4c3084ec63
username: fafb
key_value_pairs:
  {"name": "Si2_Co_int1", "host": "Si2", "dopant": "Co", "site": "int1", "depth": 0.0006210448627752045, "conv1": -0.00443578, "conv2": -0.00131223, "en1": -89.25841056, "en2": -89.27143858, "defecttype": "interstitial", "extension_factor": 1.0094639022949623, "supercell": 331, "dopant_chemical_potential": -7.035318725, "eform": 0.2190398150000057, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: f0a768656a47a29bcf52dabeb3f46924
username: fafb
key_value_pairs:
  {"name": "Te4W2_C_ads2", "host": "W2Te4", "dopant": "C", "site": "ads2", "depth": 0.8899246755653882, "conv1": -0.404846, "conv2": -0.000915465, "en1": -357.46620924, "en2": -357.65102609, "defecttype": "interstitial", "extension_factor": 0.90118089138332, "supercell": 331, "dopant_chemical_potential": -9.2282470075, "eform": 3.960694737499991, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": false}


unique_id: c69a974378a3fbf9e792c97f7edaf12c
username: fafb
key_value_pairs:
  {"name": "Si2_Cr_ads1", "host": "Si2", "dopant": "Cr", "site": "ads1", "depth": 5.723297213931533, "conv1": 0.0068928, "conv2": -0.0102348999999999, "en1": -90.11092957, "en2": -88.88089926, "defecttype": "adsorbate", "extension_factor": 1.0141689444659523, "supercell": 331, "dopant_chemical_potential": -9.512811205, "eform": 3.087071614999993, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 9c8258d61bca57bc0306999bf6d9e486
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Li_int2", "host": "ZrSe2", "dopant": "Li", "site": "int2", "depth": 0.9281034642762169, "conv1": 0.0340361, "conv2": 0.0105577, "en1": -176.48294432, "en2": -176.69304453, "defecttype": "interstitial", "extension_factor": 1.044814788772606, "supercell": 331, "dopant_chemical_potential": -1.90645214, "eform": -0.7345915000000207, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 2764dad22fb2223ae3116d951fd953ee
username: fafb
key_value_pairs:
  {"name": "Te4W2_Cl_ads2", "host": "W2Te4", "dopant": "Cl", "site": "ads2", "depth": 1.909644445330347, "conv1": -0.00491114, "conv2": -0.00243581, "en1": -354.42334882, "en2": -354.48832197, "defecttype": "adsorbate", "extension_factor": 1.1732796613268266, "supercell": 331, "dopant_chemical_potential": -1.84984151, "eform": -0.2550066400000093, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": -1, "converged": true}


unique_id: 1b758b8279b389c9e16f09b09662b58b
username: fafb
key_value_pairs:
  {"name": "Si2_Ba_ads1", "host": "Si2", "dopant": "Ba", "site": "ads1", "depth": 7.523209469315304, "conv1": 0.00503333, "conv2": 0.0071393, "en1": -85.84399899, "en2": -85.76555163, "defecttype": "adsorbate", "extension_factor": 0.9959246857778676, "supercell": 331, "dopant_chemical_potential": -1.90654936, "eform": -1.4038426000000042, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 4ee96b403bc275f7363a4ec44bf408b3
username: fafb
key_value_pairs:
  {"name": "Te4W2_In_ads0", "host": "W2Te4", "dopant": "In", "site": "ads0", "depth": 2.498365913609813, "conv1": -2.51287, "conv2": -5.16138, "en1": -360.46437201, "en2": -363.84316772, "defecttype": "adsorbate", "extension_factor": 1.051630879483713, "supercell": 331, "dopant_chemical_potential": -2.5362335, "eform": -8.92346039999999, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": false}


unique_id: b5a57ef2d1de82055552bcfc192ae302
username: fafb
key_value_pairs:
  {"name": "Te4W2_P_int4", "host": "W2Te4", "dopant": "P", "site": "int4", "depth": -0.6421391290987788, "conv1": 0.00379813, "conv2": -0.00715158, "en1": -354.21284175, "en2": -354.26969368, "defecttype": "interstitial", "extension_factor": 1.0263242619153226, "supercell": 331, "dopant_chemical_potential": -5.37555892, "eform": 3.4893390600000167, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 29bdab0f83f86e513cca154d442c9044
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ni_ads2", "host": "ZrSe2", "dopant": "Ni", "site": "ads2", "depth": 2.341701847355003, "conv1": -0.130136, "conv2": -0.0661067, "en1": -31.98575766, "en2": -176.63165757, "defecttype": "adsorbate", "extension_factor": 1.3091360150218914, "supercell": 331, "dopant_chemical_potential": -5.469610195, "eform": 2.889953515, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: fcc86d68da73edffc276d69a8d9c8fce
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ge_ads0", "host": "ZrSe2", "dopant": "Ge", "site": "ads0", "depth": 2.4049113127688475, "conv1": -0.00460763, "conv2": -0.0001608379999999, "en1": -176.53343499, "en2": -176.55766345, "defecttype": "adsorbate", "extension_factor": 0.9874304306679828, "supercell": 331, "dopant_chemical_potential": -4.507869405, "eform": 2.0022068449999813, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 8b5d03e8fb42674b650f1ec12d177665
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Mg_ads1", "host": "ZrSe2", "dopant": "Mg", "site": "ads1", "depth": 1.9755995183275374, "conv1": -0.00441492, "conv2": 0.00222624, "en1": -175.21235703, "en2": -175.37555531, "defecttype": "adsorbate", "extension_factor": 0.9707350534438058, "supercell": 331, "dopant_chemical_potential": -1.502700195, "eform": 0.179145774999978, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: b9a2ffd3752d5f11b7c74ce4e9d1e860
username: fafb
key_value_pairs:
  {"name": "Sn2_S_int1", "host": "Sn2", "dopant": "S", "site": "int1", "depth": -0.006816366279921363, "conv1": -0.00238683, "conv2": 0.00454097, "en1": -62.11553718, "en2": -62.14032185, "defecttype": "interstitial", "extension_factor": 1.5246103499663888, "supercell": 331, "dopant_chemical_potential": -3.50545684, "eform": -0.9865997000000002, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 85be74c8ebcf991d97f0741b5c9490bd
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ru_ads1", "host": "W2Te4", "dopant": "Ru", "site": "ads1", "depth": 1.9056272377121852, "conv1": -0.00200013, "conv2": -5.285e-05, "en1": -356.31752435, "en2": -356.5115538, "defecttype": "adsorbate", "extension_factor": 0.9370886484487114, "supercell": 331, "dopant_chemical_potential": -9.241992205, "eform": 5.113912225000004, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": -2, "converged": true}


unique_id: dca439a1d0f5027e9e4d417975c34a72
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Gd_ads2", "host": "ZrSe2", "dopant": "Gd", "site": "ads2", "depth": 1.7411609371643961, "conv1": -0.00416516, "conv2": -8.855629999999999e-05, "en1": -180.09959484, "en2": -180.11402952, "defecttype": "adsorbate", "extension_factor": 0.8416567846576621, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 1a8960636eb507fb39426adf7fffed04
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Be_int2", "host": "ZrSe2", "dopant": "Be", "site": "int2", "depth": 0.625022118300163, "conv1": -0.00407505, "conv2": -0.00014457, "en1": -177.85004578, "en2": -177.88000346, "defecttype": "interstitial", "extension_factor": 1.0436945134716091, "supercell": 331, "dopant_chemical_potential": -3.758531975, "eform": -0.0694705950000238, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: db25245d913e47a6b8095e255846b668
username: fafb
key_value_pairs:
  {"name": "Se4W2_Dy_int2", "host": "W2Se4", "dopant": "Dy", "site": "int2", "depth": 0.06322607281774023, "conv1": -2.0468, "conv2": 0.247027, "en1": -603.42391704, "en2": -609.20181121, "defecttype": "interstitial", "extension_factor": 13.354328816060908, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": -6, "converged": false}


unique_id: 74afdb59618d834413431daef77c4115
username: fafb
key_value_pairs:
  {"name": "Te4W2_Mg_ads1", "host": "W2Te4", "dopant": "Mg", "site": "ads1", "depth": 2.405765524910549, "conv1": -0.00998666, "conv2": -0.00150312, "en1": -352.368684, "en2": -352.41207278, "defecttype": "adsorbate", "extension_factor": 1.1310962634974442, "supercell": 331, "dopant_chemical_potential": -1.502700195, "eform": 1.4741012349999894, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: fd81411b935220b9e8a31d6ee4478bc4
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ni_ads2", "host": "W2Te4", "dopant": "Ni", "site": "ads2", "depth": 1.4120714826289524, "conv1": -0.0112744, "conv2": -2.32049e-05, "en1": -355.53725058, "en2": -355.59465045, "defecttype": "adsorbate", "extension_factor": 0.9268978630052774, "supercell": 331, "dopant_chemical_potential": -5.469610195, "eform": 2.2584335649999883, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 4ee2ea4525c30328fb516079231945ab
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ge_ads0", "host": "W2Te4", "dopant": "Ge", "site": "ads0", "depth": 2.2597260427805117, "conv1": -0.00175611, "conv2": -6.80716e-05, "en1": -354.03327949, "en2": -354.0419953, "defecttype": "adsorbate", "extension_factor": 1.0058412406494093, "supercell": 331, "dopant_chemical_potential": -4.507869405, "eform": 2.8493479250000098, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: 1006c537de1b5c58109a3567de6945ac
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Al_int2", "host": "ZrSe2", "dopant": "Al", "site": "int2", "depth": 0.7436625668636988, "conv1": -0.00400249, "conv2": -2.91765e-05, "en1": -177.32749042, "en2": -177.34642793, "defecttype": "interstitial", "extension_factor": 1.0625564182853793, "supercell": 331, "dopant_chemical_potential": -3.7374191225, "eform": 0.4429920824999836, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 23809b93a5448f406420b76f1e23cd4c
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Pt_int0", "host": "ZrSe2", "dopant": "Pt", "site": "int0", "depth": -0.0068228072217684415, "conv1": -0.00486242, "conv2": 7.36942e-06, "en1": -178.05619497, "en2": -178.05652482, "defecttype": "interstitial", "extension_factor": 1.303993276595348, "supercell": 331, "dopant_chemical_potential": -6.1156370275, "eform": 2.111113097499995, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 200b79c8df34c14e5aa996078cd0b30d
username: fafb
key_value_pairs:
  {"name": "Sn2_Dy_ads0", "host": "Sn2", "dopant": "Dy", "site": "ads0", "depth": 6.58093591668561, "conv1": -1.19404, "conv2": 0.209153, "en1": -61.38733869, "en2": -60.16562695, "defecttype": "adsorbate", "extension_factor": 0.9708919707067072, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: 8015e4f148c9f9319268520ab09c5d94
username: fafb
key_value_pairs:
  {"name": "Se2Zr_In_ads0", "host": "ZrSe2", "dopant": "In", "site": "ads0", "depth": 2.7501210565326137, "conv1": -2.12846, "conv2": 2.08962, "en1": -180.65303505, "en2": -180.48772483, "defecttype": "adsorbate", "extension_factor": 1.037787794574017, "supercell": 331, "dopant_chemical_potential": -2.5362335, "eform": -3.8994904400000014, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": -2, "converged": false}


unique_id: 1c8693c6d9316bde9e56faf5e8dbb1b2
username: fafb
key_value_pairs:
  {"name": "Sn2_Sn_int1", "host": "Sn2", "dopant": "Sn", "site": "int1", "depth": 0.0109928507300966, "conv1": -0.00488332, "conv2": -0.0004814419999999, "en1": -60.91480012, "en2": -60.93737079, "defecttype": "interstitial", "extension_factor": 1.4660476081819522, "supercell": 331, "dopant_chemical_potential": -3.846099155, "eform": 0.5569936749999966, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: d7251b1acf28c4ddc7636a90a18df4c3
username: fafb
key_value_pairs:
  {"name": "Te4W2_Gd_ads2", "host": "W2Te4", "dopant": "Gd", "site": "ads2", "depth": 1.5809709780224739, "conv1": -0.00296083, "conv2": -0.000811655, "en1": -355.33995853, "en2": -355.35899294, "defecttype": "adsorbate", "extension_factor": 0.8804166314578104, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 4aa9586822bd944a3da39e6684b3ab87
username: fafb
key_value_pairs:
  {"name": "Te4W2_Be_int2", "host": "W2Te4", "dopant": "Be", "site": "int2", "depth": -0.05401736878404827, "conv1": -0.0172279, "conv2": -0.027393, "en1": -353.09225077, "en2": -353.12082256, "defecttype": "interstitial", "extension_factor": 1.0381306098839151, "supercell": 331, "dopant_chemical_potential": -3.758531975, "eform": 3.021183234999984, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: aedcd45815a01ae53d6b3ecc99df0474
username: fafb
key_value_pairs:
  {"name": "Se4W2_Mn_ads1", "host": "W2Se4", "dopant": "Mn", "site": "ads1", "depth": 2.029683585081124, "conv1": -0.00240461, "conv2": -0.0003432119999999, "en1": -689.71988491, "en2": -689.7458601, "defecttype": "adsorbate", "extension_factor": 0.9980075468518312, "supercell": 441, "dopant_chemical_potential": -8.9133661725, "eform": 3.041920182500016, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 5, "converged": true}


unique_id: b73280dd9141b75ea3eec1eccf8d48e8
username: fafb
key_value_pairs:
  {"name": "Te4W2_Yb_ads1", "host": "W2Te4", "dopant": "Yb", "site": "ads1", "depth": 2.248322418420709, "conv1": -0.00431028, "conv2": -0.000124025, "en1": -352.56975657, "en2": -352.48262628, "defecttype": "adsorbate", "extension_factor": 0.9730854019145676, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: f1d3aa0f3902ca04815d445ab38d06f3
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ta_int4", "host": "W2Se4", "dopant": "Ta", "site": "int4", "depth": -0.7611733930744867, "conv1": -0.0310686, "conv2": -0.00156908, "en1": -691.62518975, "en2": -691.9972922999999, "defecttype": "interstitial", "extension_factor": 1.0634153490193303, "supercell": 441, "dopant_chemical_potential": -11.81970551, "eform": 3.6968273199999486, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: ecc893b757609c2f9277870e023babc8
username: fafb
key_value_pairs:
  {"name": "Se4W2_Os_ads2", "host": "W2Se4", "dopant": "Os", "site": "ads2", "depth": 1.3769933675603119, "conv1": -0.0617003, "conv2": -0.000777186, "en1": -690.02786383, "en2": -690.12924559, "defecttype": "adsorbate", "extension_factor": 0.8675421276547632, "supercell": 441, "dopant_chemical_potential": -11.25578988, "eform": 5.000958399999994, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: da1ba74fd0658ed2ebc3d04d678d5c16
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ge_int4", "host": "W2Te4", "dopant": "Ge", "site": "int4", "depth": -0.4051424816346849, "conv1": -0.0325817, "conv2": 0.0003023959999999, "en1": -352.36660102, "en2": -352.57478538, "defecttype": "interstitial", "extension_factor": 1.04527814350098, "supercell": 331, "dopant_chemical_potential": -4.507869405, "eform": 4.316557845000026, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 90d0b963ebc0df4a60439376e45b7bc5
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ir_int4", "host": "W2Se4", "dopant": "Ir", "site": "int4", "depth": -0.8478833051367914, "conv1": -0.0114509, "conv2": -0.00738053, "en1": -688.87946152, "en2": -688.88470494, "defecttype": "interstitial", "extension_factor": 1.0571840151867948, "supercell": 441, "dopant_chemical_potential": -8.8569808225, "eform": 3.84668999249997, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: d004f5d5054bc6d84788f2083e6e8400
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ti_ads1", "host": "W2Se4", "dopant": "Ti", "site": "ads1", "depth": 1.9818382994174024, "conv1": 0.00539087, "conv2": -0.000886999, "en1": -688.28515997, "en2": -688.43867037, "defecttype": "adsorbate", "extension_factor": 0.9266830925787812, "supercell": 441, "dopant_chemical_potential": -7.834724325, "eform": 3.2704680650000206, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: 9db447cc3433d2cab64bd3d005c945e4
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ru_ads1", "host": "ZrSe2", "dopant": "Ru", "site": "ads1", "depth": 1.4922142313977116, "conv1": -0.0350616, "conv2": -0.00942351, "en1": -180.51427849, "en2": -180.51400223, "defecttype": "adsorbate", "extension_factor": 0.8137653067175848, "supercell": 331, "dopant_chemical_potential": -9.241992205, "eform": 2.7799908650000003, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 7afb47c38eb47fed973243e882b6ebe6
username: fafb
key_value_pairs:
  {"name": "Si2_Zr_ads1", "host": "Si2", "dopant": "Zr", "site": "ads1", "depth": 6.043873578616402, "conv1": -0.00460152, "conv2": 0.0838894999999999, "en1": -89.53408046, "en2": -89.47546928, "defecttype": "adsorbate", "extension_factor": 0.8980719817260553, "supercell": 331, "dopant_chemical_potential": -8.521698665, "eform": 1.5013890550000024, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 3a1b2fec98cfafa9358a4eda6f7dfe5c
username: fafb
key_value_pairs:
  {"name": "Se4W2_B_int2", "host": "W2Se4", "dopant": "B", "site": "int2", "depth": -0.025306944038993116, "conv1": -0.351404, "conv2": -0.873843, "en1": -679.35481204, "en2": -680.94424292, "defecttype": "interstitial", "extension_factor": 1.0418515664898462, "supercell": 441, "dopant_chemical_potential": -6.7059564875, "eform": 9.63612767750001, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: 481fc2425df57864c1ab72f94bc33259
username: fafb
key_value_pairs:
  {"name": "Sn2_Dy_int1", "host": "Sn2", "dopant": "Dy", "site": "int1", "depth": -0.054589240547756324, "conv1": 0.0038722, "conv2": 0.272625, "en1": -63.62560624, "en2": -63.57547983, "defecttype": "interstitial", "extension_factor": 1.324049376501586, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": -3, "converged": true}


unique_id: eb6d86e9452e1063ff3215b32780c01e
username: fafb
key_value_pairs:
  {"name": "Sn2_Ce_ads2", "host": "Sn2", "dopant": "Ce", "site": "ads2", "depth": 3.335589653774502, "conv1": -0.0806395, "conv2": -0.149323, "en1": -64.63101522, "en2": -65.07868722, "defecttype": "adsorbate", "extension_factor": 0.9101930399865668, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": -2, "converged": false}


unique_id: 567eb78e847c7d6197d76fb1e097c568
username: fafb
key_value_pairs:
  {"name": "Sn2_Sn_ads0", "host": "Sn2", "dopant": "Sn", "site": "ads0", "depth": 0.0034876788258422, "conv1": -8.4774e-05, "conv2": 0.00176752, "en1": -60.35597162, "en2": -60.34475524, "defecttype": "interstitial", "extension_factor": 1.0088074344742848, "supercell": 331, "dopant_chemical_potential": -3.846099155, "eform": 1.1496092250000016, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 5d0262a460ca3910708d03f13998a6cc
username: fafb
key_value_pairs:
  {"name": "Te4W2_Cd_int4", "host": "W2Te4", "dopant": "Cd", "site": "int4", "depth": -0.7553107806608317, "conv1": 7.55587e-05, "conv2": -0.0327938, "en1": -349.00848897, "en2": -349.21438771, "defecttype": "interstitial", "extension_factor": 1.051870801377329, "supercell": 331, "dopant_chemical_potential": -0.76510757, "eform": 3.934193680000024, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 5f4e3a88410525afb680f96e60816222
username: fafb
key_value_pairs:
  {"name": "Te4W2_Hf_ads0", "host": "W2Te4", "dopant": "Hf", "site": "ads0", "depth": 2.3323771040854018, "conv1": -0.00275434, "conv2": -4.26201e-05, "en1": -356.5451827, "en2": -356.559625, "defecttype": "adsorbate", "extension_factor": 0.9574702084780304, "supercell": 331, "dopant_chemical_potential": -9.92359994, "eform": 5.747448760000024, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: 1e5bb4ae618ee7ba14fb4f672e975946
username: fafb
key_value_pairs:
  {"name": "Se4W2_P_int4", "host": "W2Se4", "dopant": "P", "site": "int4", "depth": -0.6716073820011662, "conv1": -0.139957, "conv2": -0.079226, "en1": -684.90665361, "en2": -685.12960819, "defecttype": "interstitial", "extension_factor": 1.0612551783464372, "supercell": 441, "dopant_chemical_potential": -5.37555892, "eform": 4.120364839999976, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": -1, "converged": false}


unique_id: 6cf3a912b4da8c26e0f0035c2f4db521
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Pt_ads1", "host": "ZrSe2", "dopant": "Pt", "site": "ads1", "depth": 1.5388583441377468, "conv1": -0.000749679, "conv2": 0.0733117, "en1": -178.78540791, "en2": -177.13026113, "defecttype": "adsorbate", "extension_factor": 0.8544812000703109, "supercell": 331, "dopant_chemical_potential": -6.1156370275, "eform": 3.0373767874999795, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: bda5a13c525bfa44a42b986ea8bf9a00
username: fafb
key_value_pairs:
  {"name": "Si2_Zn_ads2", "host": "Si2", "dopant": "Zn", "site": "ads2", "depth": 4.612943407347168, "conv1": -0.00817177, "conv2": -0.00228315, "en1": -82.52316574, "en2": -82.61927932, "defecttype": "adsorbate", "extension_factor": 1.834987174462684, "supercell": 331, "dopant_chemical_potential": -1.09682738, "eform": 0.9327077299999964, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: d0c26665cdbb8dadec1085a731e61a4e
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ho_ads0", "host": "W2Se4", "dopant": "Ho", "site": "ads0", "depth": 2.4324776160504555, "conv1": -0.00490692, "conv2": -0.000584336, "en1": -685.45091893, "en2": -685.48433662, "defecttype": "adsorbate", "extension_factor": 0.9403975493369174, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 5d6d495a7614b0b5b4750a43b952d7a5
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ru_int0", "host": "ZrSe2", "dopant": "Ru", "site": "int0", "depth": 0.0006615837818388003, "conv1": -0.00447361, "conv2": -4.27701e-05, "en1": -179.73036883, "en2": -179.74426561, "defecttype": "interstitial", "extension_factor": 1.306524499027306, "supercell": 331, "dopant_chemical_potential": -9.241992205, "eform": 3.549727484999975, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: a2d0339c91f70c1cd8724ced012273cd
username: fafb
key_value_pairs:
  {"name": "Si2_Tb_ads1", "host": "Si2", "dopant": "Tb", "site": "ads1", "depth": 6.6472118826579605, "conv1": 0.0105235, "conv2": -0.00469985, "en1": -86.81142756, "en2": -86.83545901, "defecttype": "adsorbate", "extension_factor": 0.8961043416561015, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 665d8b1646f94be3e105ed0d5114b36b
username: fafb
key_value_pairs:
  {"name": "Te4W2_Gd_int3", "host": "W2Te4", "dopant": "Gd", "site": "int3", "depth": 0.10492270008585318, "conv1": -0.21133, "conv2": -0.00122531, "en1": -350.99259498, "en2": -351.77929494, "defecttype": "interstitial", "extension_factor": 1.2661978686177071, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: d187102c89cce7e789c28e5b930126e3
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Rh_ads0", "host": "ZrSe2", "dopant": "Rh", "site": "ads0", "depth": 2.4765339368195596, "conv1": -0.00185039, "conv2": -0.000295065, "en1": -177.25056332, "en2": -177.27131138, "defecttype": "adsorbate", "extension_factor": 0.9480032076869338, "supercell": 331, "dopant_chemical_potential": -7.24930329, "eform": 4.029992800000001, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: d7d104ab930fbe1e6986cccda9e2237e
username: fafb
key_value_pairs:
  {"name": "Si2_Pm_ads1", "host": "Si2", "dopant": "Pm", "site": "ads1", "depth": 6.16932504508812, "conv1": 0.017929, "conv2": -0.0214176, "en1": -87.44696945, "en2": -87.46282413, "defecttype": "adsorbate", "extension_factor": 0.9174313613414072, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: b381c5830a31c71ab1ff730636b6af31
username: fafb
key_value_pairs:
  {"name": "Sn2_Ti_ads2", "host": "Sn2", "dopant": "Ti", "site": "ads2", "depth": 0.40055862216858046, "conv1": -0.00331801, "conv2": 0.000394606, "en1": -66.30754544, "en2": -66.31180393, "defecttype": "interstitial", "extension_factor": 0.6693217743048713, "supercell": 331, "dopant_chemical_potential": -7.834724325, "eform": -0.8288142949999973, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 7daced5231da617fd988d00f840b24f8
username: fafb
key_value_pairs:
  {"name": "Te4W2_Pt_ads1", "host": "W2Te4", "dopant": "Pt", "site": "ads1", "depth": 1.866398199402808, "conv1": -0.00312479, "conv2": -7.98018e-05, "en1": -355.48550662, "en2": -355.49895710000004, "defecttype": "adsorbate", "extension_factor": 0.9450382152945144, "supercell": 331, "dopant_chemical_potential": -6.1156370275, "eform": 3.000153747500022, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: b299da8a41a48cfb4c75179edc603339
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Hf_ads0", "host": "ZrSe2", "dopant": "Hf", "site": "ads0", "depth": 2.4165653389974016, "conv1": -0.00087986, "conv2": 0.00725791, "en1": -179.77159731, "en2": -179.82330426, "defecttype": "adsorbate", "extension_factor": 0.9258667349440992, "supercell": 331, "dopant_chemical_potential": -9.92359994, "eform": 4.1522965700000025, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 621b4f825da393c04a4fe5149eea8985
username: fafb
key_value_pairs:
  {"name": "Sn2_S_ads0", "host": "Sn2", "dopant": "S", "site": "ads0", "depth": 5.132357471702697, "conv1": -0.0326474, "conv2": 0.00147699, "en1": -61.76478398, "en2": -61.79921023, "defecttype": "adsorbate", "extension_factor": 0.9861469369086264, "supercell": 331, "dopant_chemical_potential": -3.50545684, "eform": -0.6454880800000007, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: e70059cbd2c24153b04846b8d4326c8b
username: fafb
key_value_pairs:
  {"name": "Sn2_Mn_ads2", "host": "Sn2", "dopant": "Mn", "site": "ads2", "depth": 1.6900438689673603, "conv1": -0.0102412, "conv2": -0.0002169559999999, "en1": -66.65535976, "en2": -66.68462174, "defecttype": "interstitial", "extension_factor": 0.8819191175407205, "supercell": 331, "dopant_chemical_potential": -8.9133661725, "eform": -0.1229902574999979, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": -3, "converged": true}


unique_id: dea55ab5b5d13054898e056da0d5730e
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Mg_int0", "host": "ZrSe2", "dopant": "Mg", "site": "int0", "depth": 0.0004730455434731915, "conv1": -0.0104411, "conv2": -0.000589363, "en1": -173.51788166, "en2": -173.58302463, "defecttype": "interstitial", "extension_factor": 1.389841263016739, "supercell": 331, "dopant_chemical_potential": -1.502700195, "eform": 1.9716764549999768, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: ab59f8b94eba3aaca0b8d85ddb660c09
username: fafb
key_value_pairs:
  {"name": "Sn2_Os_ads1", "host": "Sn2", "dopant": "Os", "site": "ads1", "depth": 2.355192343826621, "conv1": -0.0667145, "conv2": -0.0195779, "en1": -65.48113906, "en2": -65.91473909, "defecttype": "adsorbate", "extension_factor": 0.9102088540588532, "supercell": 331, "dopant_chemical_potential": -11.25578988, "eform": 2.9893161000000017, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 1bd8578cd698dc49598e8500d19c8934
username: fafb
key_value_pairs:
  {"name": "Si2_Te_ads2", "host": "Si2", "dopant": "Te", "site": "ads2", "depth": 6.1565855733812205, "conv1": -0.00568576, "conv2": 0.0355633, "en1": -86.14836424, "en2": -86.22232081, "defecttype": "adsorbate", "extension_factor": 1.4540668207097591, "supercell": 331, "dopant_chemical_potential": -3.14365439, "eform": -0.6235067499999989, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 7865273398e1c1a107247a795b5bec6e
username: fafb
key_value_pairs:
  {"name": "Se2Zr_P_ads0", "host": "ZrSe2", "dopant": "P", "site": "ads0", "depth": 2.3483732049906862, "conv1": -0.00303941, "conv2": -0.0001719859999999, "en1": -176.91315275, "en2": -176.96986784, "defecttype": "adsorbate", "extension_factor": 0.9954017267336248, "supercell": 331, "dopant_chemical_potential": -5.37555892, "eform": 2.4576919699999813, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 592cfe52e920d5dab6937211f2a7a5d4
username: fafb
key_value_pairs:
  {"name": "Si2_F_ads2", "host": "Si2", "dopant": "F", "site": "ads2", "depth": 0.29934244908554275, "conv1": -0.00231795, "conv2": -0.000422936, "en1": -85.39035245, "en2": -85.40671040000001, "defecttype": "interstitial", "extension_factor": 0.8303780840827522, "supercell": 331, "dopant_chemical_potential": -1.8299670325, "eform": -1.1215836974999942, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 9e3dfaa3a59d665955eaf4e0cea2b0af
username: fafb
key_value_pairs:
  {"name": "Se4W2_Y_int2", "host": "W2Se4", "dopant": "Y", "site": "int2", "depth": 0.003984093559402772, "conv1": -1.59896, "conv2": 0.330257, "en1": -597.30528382, "en2": -609.11061557, "defecttype": "interstitial", "extension_factor": 6.593903649184827, "supercell": 441, "dopant_chemical_potential": -6.42870606, "eform": 81.19250459999992, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": -8, "converged": false}


unique_id: d8c919eff0e352e9d012b9fe2ff7974e
username: fafb
key_value_pairs:
  {"name": "Sn2_Mo_ads0", "host": "Sn2", "dopant": "Mo", "site": "ads0", "depth": 6.662856261165077, "conv1": -0.000626636, "conv2": 0.00256779, "en1": -63.47988201, "en2": -63.55934425, "defecttype": "adsorbate", "extension_factor": 0.9711408361012536, "supercell": 331, "dopant_chemical_potential": -10.90733766, "eform": 4.996258719999997, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: c48c7973650a5b629157fc3109866c14
username: fafb
key_value_pairs:
  {"name": "Te4W2_B_int2", "host": "W2Te4", "dopant": "B", "site": "int2", "depth": 0.0008822075928190037, "conv1": -0.0920078, "conv2": -0.668909, "en1": -349.42546612, "en2": -349.83854103, "defecttype": "interstitial", "extension_factor": 1.0540456177786042, "supercell": 331, "dopant_chemical_potential": -6.7059564875, "eform": 9.250889277500018, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: 11d6b83ca74ef78e04c28948719c0e8c
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ta_int2", "host": "ZrSe2", "dopant": "Ta", "site": "int2", "depth": 0.6888819817546841, "conv1": -0.0844338999999999, "conv2": -0.00701724, "en1": -184.03542893, "en2": -184.32228523, "defecttype": "interstitial", "extension_factor": 1.1047258804306477, "supercell": 331, "dopant_chemical_potential": -11.81970551, "eform": 1.5494211699999827, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: 13488638e1e0687cd23352c42062c416
username: fafb
key_value_pairs:
  {"name": "Te4W2_Rh_ads0", "host": "W2Te4", "dopant": "Rh", "site": "ads0", "depth": 2.1513020283553916, "conv1": -0.00214582, "conv2": -0.000203734, "en1": -355.44779302, "en2": -355.46288402, "defecttype": "adsorbate", "extension_factor": 0.9515879921230718, "supercell": 331, "dopant_chemical_potential": -7.24930329, "eform": 4.169893090000016, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 6d071d31cebbbec73430466c914da4a2
username: fafb
key_value_pairs:
  {"name": "Se4W2_Lu_int4", "host": "W2Se4", "dopant": "Lu", "site": "int4", "depth": -1.4712987576161993, "conv1": -0.0128831, "conv2": 0.00033877, "en1": -687.42600453, "en2": -687.4920257, "defecttype": "adsorbate", "extension_factor": 1.2863403267496865, "supercell": 441, "dopant_chemical_potential": -4.452474715, "eform": 0.8348631249999761, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: abf8f60aa0dd6f9eac303b14235ae84d
username: fafb
key_value_pairs:
  {"name": "Sn2_O_int1", "host": "Sn2", "dopant": "O", "site": "int1", "depth": -0.024935249496130064, "conv1": 0.116204, "conv2": -0.00219025, "en1": -62.35985511, "en2": -62.94639658, "defecttype": "interstitial", "extension_factor": 1.0175525263641672, "supercell": 331, "dopant_chemical_potential": -4.953416425, "eform": -0.3447148449999986, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: b69fde5a1687f26bfa071a5529d5ac78
username: fafb
key_value_pairs:
  {"name": "Sn2_Si_ads0", "host": "Sn2", "dopant": "Si", "site": "ads0", "depth": 5.745967269330035, "conv1": -0.00410121, "conv2": -0.00102764, "en1": -60.78562867, "en2": -60.8016164, "defecttype": "adsorbate", "extension_factor": 1.0300721421442915, "supercell": 331, "dopant_chemical_potential": -5.420370725, "eform": 2.2670196349999987, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: d58c28a92502196e064d5aeb678633fe
username: fafb
key_value_pairs:
  {"name": "Sn2_Xe_int1", "host": "Sn2", "dopant": "Xe", "site": "int1", "depth": 0.0011290259630463147, "conv1": -0.00131503, "conv2": -0.0328229, "en1": -53.06221742, "en2": -57.27294124, "defecttype": "interstitial", "extension_factor": 1.561953437121581, "supercell": 331, "dopant_chemical_potential": -0.04017684, "eform": 0.4155009099999978, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: c2e346f059815ed356036b5e6cf17a6e
username: fafb
key_value_pairs:
  {"name": "Si2_As_ads1", "host": "Si2", "dopant": "As", "site": "ads1", "depth": 5.99986902868665, "conv1": -0.00776471, "conv2": 0.032567, "en1": -87.30468277, "en2": -87.63670982, "defecttype": "adsorbate", "extension_factor": 1.0982199091968703, "supercell": 331, "dopant_chemical_potential": -4.681127165, "eform": -0.5004229849999922, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: cc974ea0a880e6797bb39b5a4bd36d58
username: fafb
key_value_pairs:
  {"name": "Sn2_Na_ads0", "host": "Sn2", "dopant": "Na", "site": "ads0", "depth": 7.272430858529865, "conv1": -0.00422001, "conv2": -0.00044991, "en1": -59.1173882, "en2": -59.11106815, "defecttype": "adsorbate", "extension_factor": 0.987914677098366, "supercell": 331, "dopant_chemical_potential": -1.3120441066666666, "eform": -0.1507587333333353, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 31441913d91f62ac09d36fbf4ea098bf
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ir_ads0", "host": "W2Te4", "dopant": "Ir", "site": "ads0", "depth": 2.127258821180718, "conv1": -0.00419942, "conv2": -6.4865e-05, "en1": -355.4818089, "en2": -355.49143712, "defecttype": "adsorbate", "extension_factor": 0.941134842511914, "supercell": 331, "dopant_chemical_potential": -8.8569808225, "eform": 5.749017522500006, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: d9598d013b5478af3c9bc0a31fd36a68
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Hg_ads1", "host": "ZrSe2", "dopant": "Hg", "site": "ads1", "depth": 2.769273257636036, "conv1": -0.0155616, "conv2": -0.0001089689999999, "en1": -174.28551164, "en2": -174.39615473, "defecttype": "adsorbate", "extension_factor": 1.219396482079092, "supercell": 331, "dopant_chemical_potential": -0.183595435, "eform": -0.1605584050000183, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: b5b7b3286daab99b489c84be5572219a
username: fafb
key_value_pairs:
  {"name": "Te4W2_Cl_int3", "host": "W2Te4", "dopant": "Cl", "site": "int3", "depth": 0.13376625894361924, "conv1": -0.00388859, "conv2": -0.00112183, "en1": -349.16411689, "en2": -349.18782773, "defecttype": "interstitial", "extension_factor": 1.17857819266994, "supercell": 331, "dopant_chemical_potential": -1.84984151, "eform": 5.045487600000025, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": -1, "converged": true}


unique_id: 1c52deb4daec5b1a8cd76ed1da56ea7c
username: fafb
key_value_pairs:
  {"name": "Se4W2_W_ads0", "host": "W2Se4", "dopant": "W", "site": "ads0", "depth": 0.5163778385904971, "conv1": -0.00249819, "conv2": 0.000804009, "en1": -689.1220248999999, "en2": -689.13485437, "defecttype": "interstitial", "extension_factor": 0.9598634745004776, "supercell": 441, "dopant_chemical_potential": -12.932701305, "eform": 7.6722610450000035, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 6, "converged": true}


unique_id: 97d2f6ddf0e973675d9a297a5433a2e8
username: fafb
key_value_pairs:
  {"name": "Se4W2_Cd_int1", "host": "W2Se4", "dopant": "Cd", "site": "int1", "depth": 0.004765645493386075, "conv1": -0.00779231, "conv2": 0.00597151, "en1": -649.32379279, "en2": -650.86887994, "defecttype": "interstitial", "extension_factor": 3.1934031840431363, "supercell": 441, "dopant_chemical_potential": -0.76510757, "eform": 33.770641739999924, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: a1081a42cd3cc66a7179c2ab1229cf68
username: fafb
key_value_pairs:
  {"name": "Se4W2_Fe_ads1", "host": "W2Se4", "dopant": "Fe", "site": "ads1", "depth": 1.8000326862891443, "conv1": -0.0203364, "conv2": -0.00158771, "en1": -688.44330562, "en2": -688.45975838, "defecttype": "adsorbate", "extension_factor": 0.9261868525402182, "supercell": 441, "dopant_chemical_potential": -8.24112909, "eform": 3.655784819999935, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: 96b650c978f1ffb3ce778df2884db167
username: fafb
key_value_pairs:
  {"name": "Te4W2_C_int3", "host": "W2Te4", "dopant": "C", "site": "int3", "depth": -0.018329922757264812, "conv1": -0.00268231, "conv2": -0.0002214, "en1": -359.01406171, "en2": -359.03129495, "defecttype": "interstitial", "extension_factor": 1.0351621982896668, "supercell": 331, "dopant_chemical_potential": -9.2282470075, "eform": 2.580425877499989, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: d7a5ba8113d5eb870f8f5eccf7491d78
username: fafb
key_value_pairs:
  {"name": "Si2_Co_ads0", "host": "Si2", "dopant": "Co", "site": "ads0", "depth": 9.017222103912992, "conv1": -0.00247512, "conv2": -0.00744491, "en1": -86.49800772, "en2": -86.57049227, "defecttype": "adsorbate", "extension_factor": 0.943846778345364, "supercell": 331, "dopant_chemical_potential": -7.035318725, "eform": 2.9199861249999977, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: d5c9fe75f854f612fa79576de2e82ab4
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ir_ads0", "host": "ZrSe2", "dopant": "Ir", "site": "ads0", "depth": 2.4364868602141563, "conv1": -0.00240324, "conv2": 0.00198509, "en1": -177.09759641, "en2": -177.11146786, "defecttype": "adsorbate", "extension_factor": 0.9325059175737788, "supercell": 331, "dopant_chemical_potential": -8.8569808225, "eform": 5.797513852499983, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 14f2e8cc48936b76a3147f5ff3469626
username: fafb
key_value_pairs:
  {"name": "Te4W2_V_int3", "host": "W2Te4", "dopant": "V", "site": "int3", "depth": -0.1855002568292429, "conv1": -0.0176793, "conv2": -0.00130076, "en1": -358.80631034, "en2": -358.94450236, "defecttype": "interstitial", "extension_factor": 1.0990913262533584, "supercell": 331, "dopant_chemical_potential": -8.99443121, "eform": 2.433402670000005, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 7b1ffc983e110a3684b7410bf2759cde
username: fafb
key_value_pairs:
  {"name": "Te4W2_Hg_ads1", "host": "W2Te4", "dopant": "Hg", "site": "ads1", "depth": 2.4891130531607812, "conv1": -0.00264397, "conv2": -0.00412266, "en1": -352.35323116, "en2": -352.39521141, "defecttype": "adsorbate", "extension_factor": 1.1769834994138484, "supercell": 331, "dopant_chemical_potential": -0.183595435, "eform": 0.1718578450000043, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: e92aa5c09e6101c970f7c5e774ff367f
username: fafb
key_value_pairs:
  {"name": "Si2_Au_ads0", "host": "Si2", "dopant": "Au", "site": "ads0", "depth": 8.48486961467599, "conv1": -0.00225871, "conv2": -0.00193799, "en1": -85.05415833, "en2": -85.09114402, "defecttype": "adsorbate", "extension_factor": 0.9750514963148378, "supercell": 331, "dopant_chemical_potential": -3.2074311425, "eform": 0.5714467924999989, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 7e6b03478f669b853f50506acf1a2091
username: fafb
key_value_pairs:
  {"name": "Si2_Sc_ads1", "host": "Si2", "dopant": "Sc", "site": "ads1", "depth": 5.56679238957823, "conv1": -0.00994819, "conv2": 0.0244099, "en1": -88.30899456, "en2": -88.40310295, "defecttype": "adsorbate", "extension_factor": 0.9098183701079536, "supercell": 331, "dopant_chemical_potential": -6.249091255, "eform": 0.3011479749999957, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: c289b3631e778c0a77fcedb0c0144e79
username: fafb
key_value_pairs:
  {"name": "Se2Zr_W_ads0", "host": "ZrSe2", "dopant": "W", "site": "ads0", "depth": 2.534013454406577, "conv1": 0.0022555999999999, "conv2": 0.00320528, "en1": -179.99640879, "en2": -180.00620326, "defecttype": "adsorbate", "extension_factor": 0.9362559778582088, "supercell": 331, "dopant_chemical_potential": -12.932701305, "eform": 6.9784989349999815, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 22e63b76ffdf0618ce27c03c4a37ff9d
username: fafb
key_value_pairs:
  {"name": "Se2Zr_K_int2", "host": "ZrSe2", "dopant": "K", "site": "int2", "depth": 2.0816073532311314, "conv1": -0.226094, "conv2": 8.613200000000001e-05, "en1": -176.40785577, "en2": -176.97226529, "defecttype": "adsorbate", "extension_factor": 1.717646817353709, "supercell": 331, "dopant_chemical_potential": -1.04398594, "eform": -1.876278460000008, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: d4041fd5ff515ffbcc2f0ff7d1deac7f
username: fafb
key_value_pairs:
  {"name": "Se4W2_La_ads1", "host": "W2Se4", "dopant": "La", "site": "ads1", "depth": 2.3200971141024094, "conv1": -0.0301245, "conv2": -0.00367617, "en1": -686.62409308, "en2": -687.4227607, "defecttype": "adsorbate", "extension_factor": 0.965104043513908, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 48bd2f2d32f26c89dbb6a87d63acf055
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ru_ads1", "host": "W2Se4", "dopant": "Ru", "site": "ads1", "depth": 1.759805836436233, "conv1": -0.01618, "conv2": 0.00138121, "en1": -688.34124676, "en2": -688.1644782999999, "defecttype": "adsorbate", "extension_factor": 0.9072924485657466, "supercell": 441, "dopant_chemical_potential": -9.241992205, "eform": 4.951928014999933, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: df8237afa3764d6c5c7c9877aa6dab31
username: fafb
key_value_pairs:
  {"name": "Si2_Tc_ads0", "host": "Si2", "dopant": "Tc", "site": "ads0", "depth": 9.792286314806281, "conv1": 0.00288272, "conv2": 0.0147561, "en1": -88.30832436, "en2": -88.24781505, "defecttype": "adsorbate", "extension_factor": 0.9361792603982506, "supercell": 331, "dopant_chemical_potential": -10.341723195, "eform": 4.549067815000001, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: e96804c7783448337b54cc2b655fd70a
username: fafb
key_value_pairs:
  {"name": "Se4W2_C_ads2", "host": "W2Se4", "dopant": "C", "site": "ads2", "depth": 0.9202235674841116, "conv1": -0.00237414, "conv2": -0.00207707, "en1": -689.13060894, "en2": -689.14634692, "defecttype": "interstitial", "extension_factor": 0.9012718730312824, "supercell": 441, "dopant_chemical_potential": -9.2282470075, "eform": 3.9563141974999336, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 34e2d9b299e62e53fb3450d1fcdf41c5
username: fafb
key_value_pairs:
  {"name": "Se2Zr_V_ads2", "host": "ZrSe2", "dopant": "V", "site": "ads2", "depth": 1.327654769876555, "conv1": -0.0282279999999999, "conv2": -9.6494e-05, "en1": -182.60740506, "en2": -182.71717616, "defecttype": "adsorbate", "extension_factor": 0.7952898974512207, "supercell": 331, "dopant_chemical_potential": -8.99443121, "eform": 0.3292559399999799, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 512adc8236d6f0029c0c978a383f3456
username: fafb
key_value_pairs:
  {"name": "Se4W2_Na_int2", "host": "W2Se4", "dopant": "Na", "site": "int2", "depth": 0.007488707082409388, "conv1": -0.200976, "conv2": -0.085059, "en1": -669.22172916, "en2": -676.82324335, "defecttype": "interstitial", "extension_factor": 1.1807003284046056, "supercell": 441, "dopant_chemical_potential": -1.3120441066666666, "eform": 8.363214866666656, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: 528d5b0cbd68d10c6174109cc8b9c344
username: fafb
key_value_pairs:
  {"name": "Te4W2_Se_int3", "host": "W2Te4", "dopant": "Se", "site": "int3", "depth": 0.04084292800364523, "conv1": 0.00157375, "conv2": 0.00217523, "en1": -351.07988974, "en2": -351.1393544, "defecttype": "interstitial", "extension_factor": 1.2090784255469615, "supercell": 331, "dopant_chemical_potential": -3.5038482133333333, "eform": 4.747967633333337, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: c361e07311a18a430b48fb3000a19a38
username: fafb
key_value_pairs:
  {"name": "Sn2_Br_ads2", "host": "Sn2", "dopant": "Br", "site": "ads2", "depth": 2.20851290083817, "conv1": 0.0174000999999999, "conv2": 0.000923454, "en1": -60.50160527, "en2": -60.49191429, "defecttype": "adsorbate", "extension_factor": 2.7684464432800904, "supercell": 331, "dopant_chemical_potential": -1.64240752625, "eform": -1.2012414537499976, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: c589737b2816fb77af31f56ea60518a6
username: fafb
key_value_pairs:
  {"name": "Si2_Ru_ads0", "host": "Si2", "dopant": "Ru", "site": "ads0", "depth": 8.832497695396766, "conv1": -0.00367524, "conv2": -0.0266792, "en1": -87.37740866, "en2": -87.38909813, "defecttype": "adsorbate", "extension_factor": 0.9173436278595216, "supercell": 331, "dopant_chemical_potential": -9.241992205, "eform": 4.3080537450000085, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 9ff0e47b386afbb253202f0c6b83d34e
username: fafb
key_value_pairs:
  {"name": "Sn2_Nb_ads0", "host": "Sn2", "dopant": "Nb", "site": "ads0", "depth": 5.856466945024145, "conv1": -2.42556, "conv2": 0.5608069999999999, "en1": -65.56194058, "en2": -65.06413458, "defecttype": "adsorbate", "extension_factor": 0.9941350644346444, "supercell": 331, "dopant_chemical_potential": -10.22726841, "eform": 2.811399139999999, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: aa74dafffd0acf160ba65e589a38ddf1
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Zr_ads0", "host": "ZrSe2", "dopant": "Zr", "site": "ads0", "depth": 0.0104708784661702, "conv1": -0.000527053, "conv2": -0.010184, "en1": -178.4364977, "en2": -178.70261424, "defecttype": "interstitial", "extension_factor": 0.9520664038027572, "supercell": 331, "dopant_chemical_potential": -8.521698665, "eform": 3.8710853149999855, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 5d80e8ab8086be64a237d56c87fac5b7
username: fafb
key_value_pairs:
  {"name": "Se4W2_Sc_int4", "host": "W2Se4", "dopant": "Sc", "site": "int4", "depth": -1.3692542387292934, "conv1": -0.00348627, "conv2": -0.00463419, "en1": -689.49020354, "en2": -689.5031581000001, "defecttype": "adsorbate", "extension_factor": 1.24682799537191, "supercell": 441, "dopant_chemical_potential": -6.249091255, "eform": 0.6203472650000244, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 9d01391e990cecfb8af9be9052553d95
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ag_ads2", "host": "W2Se4", "dopant": "Ag", "site": "ads2", "depth": 1.8045699977996585, "conv1": -0.00347705, "conv2": 0.0010097, "en1": -685.00803728, "en2": -685.01017733, "defecttype": "adsorbate", "extension_factor": 0.99462737264923, "supercell": 441, "dopant_chemical_potential": -2.7174974175, "eform": 1.5817341974999422, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 360afce3b7f72cae6af19cc6caaac72c
username: fafb
key_value_pairs:
  {"name": "Si2_Pt_int1", "host": "Si2", "dopant": "Pt", "site": "int1", "depth": -0.005111224162668685, "conv1": -0.00148166, "conv2": -0.000907739, "en1": -87.8656803, "en2": -87.82722735, "defecttype": "interstitial", "extension_factor": 1.299132113740324, "supercell": 331, "dopant_chemical_potential": -6.1156370275, "eform": 0.7435693474999994, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: ef62e216a8625d7a3b21b9294484a807
username: fafb
key_value_pairs:
  {"name": "Si2_In_ads1", "host": "Si2", "dopant": "In", "site": "ads1", "depth": 7.590856271108892, "conv1": -0.797024, "conv2": 1.41937, "en1": -85.88703155, "en2": -85.57931089, "defecttype": "adsorbate", "extension_factor": 1.2321953627137872, "supercell": 331, "dopant_chemical_potential": -2.5362335, "eform": -0.5879177200000019, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: a07c7eeedc41811e6f30bf45fb774e9a
username: fafb
key_value_pairs:
  {"name": "Si2_Yb_ads0", "host": "Si2", "dopant": "Yb", "site": "ads0", "depth": 11.977855940017816, "conv1": -0.00231038, "conv2": -0.0073644999999999, "en1": -83.41223244, "en2": -83.47332827, "defecttype": "adsorbate", "extension_factor": 0.9843466588262136, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: f7f8b3b5121c7939fbd64a059137b0ed
username: fafb
key_value_pairs:
  {"name": "Sn2_Eu_ads0", "host": "Sn2", "dopant": "Eu", "site": "ads0", "depth": 7.064781813715428, "conv1": -0.0042854999999999, "conv2": -0.00489943, "en1": -58.94430787, "en2": -58.90100747, "defecttype": "adsorbate", "extension_factor": 0.952128579347888, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: a9e09684998ce87088d86503ccf9cc2e
username: fafb
key_value_pairs:
  {"name": "Sn2_Rb_int1", "host": "Sn2", "dopant": "Rb", "site": "int1", "depth": 0.06173198824925917, "conv1": -0.0299781, "conv2": 0.00147882, "en1": -56.957264, "en2": -56.97671168, "defecttype": "interstitial", "extension_factor": 1.7574375998555951, "supercell": 331, "dopant_chemical_potential": -0.933634225, "eform": 1.6051878549999985, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 41065863ba85163a7cc5abbb3108e06c
username: fafb
key_value_pairs:
  {"name": "Te4W2_Zr_ads0", "host": "W2Te4", "dopant": "Zr", "site": "ads0", "depth": 2.3219307229818082, "conv1": -0.00441796, "conv2": -9.73763e-05, "en1": -355.43431323, "en2": -355.75768910000005, "defecttype": "adsorbate", "extension_factor": 0.9513219206937632, "supercell": 331, "dopant_chemical_potential": -8.521698665, "eform": 5.1474833850000135, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 4, "converged": true}


unique_id: 185b5b6f0df4dec8582d6a107e7302fe
username: fafb
key_value_pairs:
  {"name": "Si2_Ta_ads2", "host": "Si2", "dopant": "Ta", "site": "ads2", "depth": 4.262486245128411, "conv1": -0.0229516, "conv2": -0.000475573, "en1": -92.0804112, "en2": -92.44846192, "defecttype": "adsorbate", "extension_factor": 0.8597349597070325, "supercell": 331, "dopant_chemical_potential": -11.81970551, "eform": 1.8264032600000009, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 69c23587e0ecf9687dbd2f9dccc25ebf
username: fafb
key_value_pairs:
  {"name": "Se4W2_Re_ads0", "host": "W2Se4", "dopant": "Re", "site": "ads0", "depth": 2.4666219501727755, "conv1": -0.00348392, "conv2": -7.94267e-05, "en1": -688.53831656, "en2": -688.54779093, "defecttype": "adsorbate", "extension_factor": 1.0000995248412297, "supercell": 441, "dopant_chemical_potential": -12.42760037, "eform": 7.754223549999956, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 5, "converged": true}


unique_id: 929617a962b20597c3c6f7f8b3ad49a7
username: fafb
key_value_pairs:
  {"name": "Si2_B_ads2", "host": "Si2", "dopant": "B", "site": "ads2", "depth": 1.1459521498472622, "conv1": 0.0007258319999999, "conv2": 0.00986618, "en1": -86.43201647, "en2": -86.45068972, "defecttype": "adsorbate", "extension_factor": 1.310991681997988, "supercell": 331, "dopant_chemical_potential": -6.7059564875, "eform": 2.7104264375000007, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 116bd3547c66af26e3634599b20f2ab7
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Te_int2", "host": "ZrSe2", "dopant": "Te", "site": "int2", "depth": 0.7912082351080599, "conv1": -0.0369815999999999, "conv2": 0.0479205999999999, "en1": -173.55973438, "en2": -173.38528282, "defecttype": "interstitial", "extension_factor": 1.111313139288408, "supercell": 331, "dopant_chemical_potential": -3.14365439, "eform": 3.8103724600000017, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: cdfac5f6b0210d76fad98a5da5f86ee8
username: fafb
key_value_pairs:
  {"name": "Sn2_Tl_ads0", "host": "Sn2", "dopant": "Tl", "site": "ads0", "depth": 7.331660847367694, "conv1": -0.00155297, "conv2": -0.000129958, "en1": -59.62329359, "en2": -59.60350588, "defecttype": "adsorbate", "extension_factor": 1.0240650208008997, "supercell": 331, "dopant_chemical_potential": -2.229339995, "eform": 0.2740994249999993, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 71a7d3dae7f8b4b9366c9878c1735fa6
username: fafb
key_value_pairs:
  {"name": "Te4W2_F_int2", "host": "W2Te4", "dopant": "F", "site": "int2", "depth": -0.013522601352781053, "conv1": 0.00823549, "conv2": -0.0281185, "en1": -348.51261739999995, "en2": -348.81416816, "defecttype": "interstitial", "extension_factor": 1.0485735845680175, "supercell": 331, "dopant_chemical_potential": -1.8299670325, "eform": 5.399272692499998, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: e010e81729f0f5c1a026887299f6a6e2
username: fafb
key_value_pairs:
  {"name": "Si2_Mg_ads0", "host": "Si2", "dopant": "Mg", "site": "ads0", "depth": 9.083375287861125, "conv1": 0.00342424, "conv2": -0.000327087, "en1": -83.02750134, "en2": -83.0558377, "defecttype": "adsorbate", "extension_factor": 1.0854040569421315, "supercell": 331, "dopant_chemical_potential": -1.502700195, "eform": 0.9020221650000028, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: d2a1e1a988cbef5c17e69f513169b208
username: fafb
key_value_pairs:
  {"name": "Si2_Ge_ads1", "host": "Si2", "dopant": "Ge", "site": "ads1", "depth": 4.780883802719609, "conv1": 0.0137337, "conv2": -0.0247454, "en1": -86.78746525, "en2": -86.78083863, "defecttype": "adsorbate", "extension_factor": 1.2756902809737558, "supercell": 331, "dopant_chemical_potential": -4.507869405, "eform": 0.1821904449999953, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 129241f75d7aa3e4a87b1a26a9d28433
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Co_int0", "host": "ZrSe2", "dopant": "Co", "site": "int0", "depth": -0.00044321498441692524, "conv1": -0.00401282, "conv2": -0.000654052, "en1": -178.74802954, "en2": -178.78322948, "defecttype": "interstitial", "extension_factor": 1.2307127298719676, "supercell": 331, "dopant_chemical_potential": -7.035318725, "eform": 2.304090134999999, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: f6430c9c41e56d506f1577f34e8910a7
username: fafb
key_value_pairs:
  {"name": "Te4W2_H_int4", "host": "W2Te4", "dopant": "H", "site": "int4", "depth": -0.2761395904405073, "conv1": -0.00466735, "conv2": -0.000654062, "en1": -354.95775061, "en2": -354.98563289, "defecttype": "interstitial", "extension_factor": 1.0185148314172106, "supercell": 331, "dopant_chemical_potential": -3.3953663975, "eform": 0.7932073275000295, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 8dea008d8a75db41d4e1580fc26cebf2
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ca_int3", "host": "W2Se4", "dopant": "Ca", "site": "int3", "depth": 1.3529723133277614, "conv1": -0.120376, "conv2": -0.000246074, "en1": -686.28109447, "en2": -686.35026718, "defecttype": "adsorbate", "extension_factor": 1.3769471174894046, "supercell": 441, "dopant_chemical_potential": -1.9296010675, "eform": -0.5462520024999711, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": false}


unique_id: c79fdc6483e7b6933ee01086419228f9
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ba_ads0", "host": "ZrSe2", "dopant": "Ba", "site": "ads0", "depth": 2.713565711052201, "conv1": -0.0392336999999999, "conv2": -0.0136420999999999, "en1": -176.42753904, "en2": -177.01630589, "defecttype": "adsorbate", "extension_factor": 0.9348929557608908, "supercell": 331, "dopant_chemical_potential": -1.90654936, "eform": -1.0577556400000243, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: c0b8c0a778f1dd5e2b048c13c4b62979
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Cr_ads0", "host": "ZrSe2", "dopant": "Cr", "site": "ads0", "depth": 2.527094131178323, "conv1": -0.00413155, "conv2": -0.00042625, "en1": -180.59160198, "en2": -180.62499975, "defecttype": "adsorbate", "extension_factor": 0.9861598006358506, "supercell": 331, "dopant_chemical_potential": -9.512811205, "eform": 2.939812344999988, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": -6, "converged": true}


unique_id: 6a188cac336ee6228c88bf55861174cc
username: fafb
key_value_pairs:
  {"name": "Sn2_V_ads1", "host": "Sn2", "dopant": "V", "site": "ads1", "depth": 2.8499831129368665, "conv1": -0.00302181, "conv2": 0.0113207, "en1": -63.91196611, "en2": -64.48462682, "defecttype": "adsorbate", "extension_factor": 0.8486010730128428, "supercell": 331, "dopant_chemical_potential": -8.99443121, "eform": 2.158069699999997, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: b947bf69971e20ea4b31110e963297c3
username: fafb
key_value_pairs:
  {"name": "Se2Zr_H_int1", "host": "ZrSe2", "dopant": "H", "site": "int1", "depth": -0.8691359127977455, "conv1": -0.0126987, "conv2": -8.06249e-05, "en1": -176.88421573, "en2": -176.92381315, "defecttype": "interstitial", "extension_factor": 1.167983280010788, "supercell": 331, "dopant_chemical_potential": -3.3953663975, "eform": 0.5235541374999872, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: a4ec0f697c870e00a872b20132bdbd8e
username: fafb
key_value_pairs:
  {"name": "Si2_Hg_int1", "host": "Si2", "dopant": "Hg", "site": "int1", "depth": -0.0028792166586588696, "conv1": 0.00339632, "conv2": 0.00192211, "en1": -77.55443507, "en2": -77.46100129999999, "defecttype": "interstitial", "extension_factor": 1.420015499987741, "supercell": 331, "dopant_chemical_potential": -0.183595435, "eform": 5.177753804999994, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 3168a9241b3fc04e57b05014dccea4a6
username: fafb
key_value_pairs:
  {"name": "Si2_Lu_ads1", "host": "Si2", "dopant": "Lu", "site": "ads1", "depth": 5.022895578357098, "conv1": -0.00247887, "conv2": -0.00626563, "en1": -86.19427595, "en2": -86.19052656, "defecttype": "adsorbate", "extension_factor": 1.003370317198807, "supercell": 331, "dopant_chemical_potential": -4.452474715, "eform": 0.7171078250000056, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 1cda14d54a2d42e49d68f6b361616fd0
username: fafb
key_value_pairs:
  {"name": "Te4W2_Sm_int4", "host": "W2Te4", "dopant": "Sm", "site": "int4", "depth": -0.6817266264978213, "conv1": -0.0648368, "conv2": -0.0008061769999999, "en1": -351.32444518, "en2": -351.53347278, "defecttype": "interstitial", "extension_factor": 1.1464135039830865, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: 5f611957f14fedcae202b5d3443ec938
username: fafb
key_value_pairs:
  {"name": "Sn2_Pb_ads1", "host": "Sn2", "dopant": "Pb", "site": "ads1", "depth": 4.287657905878511, "conv1": -1.15591, "conv2": 1.62175, "en1": -63.03681756, "en2": -61.99847878, "defecttype": "adsorbate", "extension_factor": 1.194852966045198, "supercell": 331, "dopant_chemical_potential": -3.554778985, "eform": -0.7954344849999999, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": -2, "converged": false}


unique_id: ba703a96d42e9c68f6d1268f36a4a1ef
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Cs_ads2", "host": "ZrSe2", "dopant": "Cs", "site": "ads2", "depth": 2.71090886497775, "conv1": 0.00318664, "conv2": -0.000516688, "en1": -176.90381129, "en2": -176.89157791, "defecttype": "adsorbate", "extension_factor": 0.9697674584551124, "supercell": 331, "dopant_chemical_potential": -0.847900625, "eform": -1.991676395000008, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 654b21defd2ff9307f4b9f125bff483f
username: fafb
key_value_pairs:
  {"name": "Sn2_Nd_ads2", "host": "Sn2", "dopant": "Nd", "site": "ads2", "depth": 1.9355061579961037, "conv1": -0.00245999, "conv2": -0.00671301, "en1": -63.82386647, "en2": -64.08478672, "defecttype": "adsorbate", "extension_factor": 0.7283743289789876, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": -1, "converged": true}


unique_id: ce2a66e488281ce3e897af5fb8c70219
username: fafb
key_value_pairs:
  {"name": "Sn2_Tm_ads1", "host": "Sn2", "dopant": "Tm", "site": "ads1", "depth": 3.6259898276275653, "conv1": 0.030092, "conv2": 0.00760891, "en1": -61.41342297, "en2": -61.38720624, "defecttype": "adsorbate", "extension_factor": 0.8853447989430187, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: cdee35d533c8332181b71fbe73f8f8bc
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Tc_int0", "host": "ZrSe2", "dopant": "Tc", "site": "int0", "depth": -5.837996302605602e-06, "conv1": -0.0048968999999999, "conv2": -0.0008770669999999, "en1": -180.44381383, "en2": -180.46311137, "defecttype": "interstitial", "extension_factor": 1.3468692425764928, "supercell": 331, "dopant_chemical_potential": -10.341723195, "eform": 3.930612714999981, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 9a80e984b666dafa3d8942a74efd6e4e
username: fafb
key_value_pairs:
  {"name": "Te4W2_Cr_ads0", "host": "W2Te4", "dopant": "Cr", "site": "ads0", "depth": 2.308231931875615, "conv1": -0.00297025, "conv2": -5.40224e-05, "en1": -358.08236889, "en2": -358.1032107, "defecttype": "adsorbate", "extension_factor": 0.9899296820894982, "supercell": 331, "dopant_chemical_potential": -9.512811205, "eform": 3.793074325000029, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 6, "converged": true}


unique_id: abe02887ee00a9476ddb06c6eac8513a
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ba_ads0", "host": "W2Te4", "dopant": "Ba", "site": "ads0", "depth": 2.6119555951064113, "conv1": -0.00453108, "conv2": 4.86522e-06, "en1": -353.17177148, "en2": -353.19933709, "defecttype": "adsorbate", "extension_factor": 0.9707853290174308, "supercell": 331, "dopant_chemical_potential": -1.90654936, "eform": 1.0906860900000344, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: 3a5a3807d8f70741b566efcec166d1e4
username: fafb
key_value_pairs:
  {"name": "Se4W2_Nd_int0", "host": "W2Se4", "dopant": "Nd", "site": "int0", "depth": -0.19517626977491023, "conv1": 0.197567, "conv2": 0.401944, "en1": -626.59603575, "en2": -629.41216174, "defecttype": "interstitial", "extension_factor": 2.823913721106321, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 19, "converged": false}


unique_id: 383b481674285c6144763b9d9defc59c
username: fafb
key_value_pairs:
  {"name": "Te4W2_Pd_int4", "host": "W2Te4", "dopant": "Pd", "site": "int4", "depth": -0.8130893582622242, "conv1": -0.00867809, "conv2": -0.00346149, "en1": -355.52662563, "en2": -355.64053358, "defecttype": "interstitial", "extension_factor": 1.0402366797619778, "supercell": 331, "dopant_chemical_potential": -5.223210975, "eform": 1.966151214999996, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: c16c66c429d0c444fa8cfcc16f1ce667
username: fafb
key_value_pairs:
  {"name": "Te4W2_Er_int4", "host": "W2Te4", "dopant": "Er", "site": "int4", "depth": -0.5704231399165208, "conv1": -0.00435981, "conv2": 0.000360766, "en1": -351.77020404, "en2": -351.93042843, "defecttype": "interstitial", "extension_factor": 1.1906669837733397, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: c84cc8241e8da3242e7720bfc430f895
username: fafb
key_value_pairs:
  {"name": "Se2Zr_O_int2", "host": "ZrSe2", "dopant": "O", "site": "int2", "depth": 0.5017533692723566, "conv1": -0.0111361, "conv2": -0.000731158, "en1": -180.93420035, "en2": -181.26696762, "defecttype": "interstitial", "extension_factor": 1.1645869948065164, "supercell": 331, "dopant_chemical_potential": -4.953416425, "eform": -2.2615503050000143, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 731ccf7453000473cbac125dfb8d424d
username: fafb
key_value_pairs:
  {"name": "Te4W2_Cs_ads2", "host": "W2Te4", "dopant": "Cs", "site": "ads2", "depth": 2.319286868631723, "conv1": -0.00184855, "conv2": -0.000207852, "en1": -354.30118389, "en2": -354.31955587, "defecttype": "adsorbate", "extension_factor": 0.9939153300266764, "supercell": 331, "dopant_chemical_potential": -0.847900625, "eform": -1.0881814249999822, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 25e79c36a52961e54893370a6f1eef64
username: fafb
key_value_pairs:
  {"name": "Sn2_Ca_ads1", "host": "Sn2", "dopant": "Ca", "site": "ads1", "depth": 4.340176347727643, "conv1": -0.0033553, "conv2": 0.00353709, "en1": -60.02396436, "en2": -60.04789045, "defecttype": "adsorbate", "extension_factor": 0.9547307538385768, "supercell": 331, "dopant_chemical_potential": -1.9296010675, "eform": -0.4700240724999978, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: c2adc9c11bd46a08189c14835bde7577
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Au_int0", "host": "ZrSe2", "dopant": "Au", "site": "int0", "depth": -0.010493930350708534, "conv1": -0.00090416, "conv2": -0.00198392, "en1": -174.45941238, "en2": -174.47613991, "defecttype": "interstitial", "extension_factor": 1.3193947783387607, "supercell": 331, "dopant_chemical_potential": -3.2074311425, "eform": 2.783292122499988, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 51f79f108836798e9cb464b5b58ae9b0
username: fafb
key_value_pairs:
  {"name": "Te4W2_P_ads1", "host": "W2Te4", "dopant": "P", "site": "ads1", "depth": 1.8897241942223097, "conv1": -0.00176003, "conv2": -0.000837124, "en1": -354.34657992, "en2": -354.36421526, "defecttype": "adsorbate", "extension_factor": 1.014649224105418, "supercell": 331, "dopant_chemical_potential": -5.37555892, "eform": 3.3948174800000253, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: e071b3510445a31fa0c5f01e7bf3db6c
username: fafb
key_value_pairs:
  {"name": "Se4W2_Pr_ads2", "host": "W2Se4", "dopant": "Pr", "site": "ads2", "depth": 1.6341767718817062, "conv1": -0.0042773, "conv2": -0.000277428, "en1": -688.62887877, "en2": -688.64543889, "defecttype": "adsorbate", "extension_factor": 0.8658478236827354, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 808af215cdb71022a7dd9c6202c8ab24
username: fafb
key_value_pairs:
  {"name": "Te4W2_La_ads0", "host": "W2Te4", "dopant": "La", "site": "ads0", "depth": 2.445261726639692, "conv1": -0.000292845, "conv2": -0.0690692, "en1": -353.81258673, "en2": -353.76527833, "defecttype": "adsorbate", "extension_factor": 0.9534265140667392, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: a1ed734c7a61d2e334fe0d4a3e8b85d6
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Cd_int0", "host": "ZrSe2", "dopant": "Cd", "site": "int0", "depth": -0.0023243442722629126, "conv1": -0.0110861, "conv2": -0.00810082, "en1": -171.14973743, "en2": -171.51101548, "defecttype": "interstitial", "extension_factor": 1.3283963825524254, "supercell": 331, "dopant_chemical_potential": -0.76510757, "eform": 3.3060929799999905, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: d154a95edefaf55aefbdaaa3c9d20736
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Fe_ads0", "host": "ZrSe2", "dopant": "Fe", "site": "ads0", "depth": 2.4699548463379846, "conv1": -0.00236393, "conv2": -0.000526936, "en1": -178.49514865, "en2": -178.52659292, "defecttype": "adsorbate", "extension_factor": 0.9696022839748536, "supercell": 331, "dopant_chemical_potential": -8.24112909, "eform": 3.7665370599999743, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: d96166b662c6e12348eda51be5cd1b4d
username: fafb
key_value_pairs:
  {"name": "Te4W2_Na_int3", "host": "W2Te4", "dopant": "Na", "site": "int3", "depth": -0.019600820630223902, "conv1": 0.0003372269999999, "conv2": -0.0209962, "en1": -348.7227143, "en2": -349.20950758, "defecttype": "interstitial", "extension_factor": 1.1004896766466588, "supercell": 331, "dopant_chemical_potential": -1.3120441066666666, "eform": 4.486010346666693, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: e1974e72bb2776abda4bbf0922b853c0
username: fafb
key_value_pairs:
  {"name": "Te4W2_Xe_ads2", "host": "W2Te4", "dopant": "Xe", "site": "ads2", "depth": 2.3703693091093307, "conv1": 0.00125479, "conv2": 0.0034621, "en1": -352.29574021, "en2": -352.37330991, "defecttype": "adsorbate", "extension_factor": 1.2384311486747996, "supercell": 331, "dopant_chemical_potential": -0.04017684, "eform": 0.050340750000017, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: dcc6a2fb3403ea3c5bfedfba8da8c418
username: fafb
key_value_pairs:
  {"name": "Se4W2_Li_ads2", "host": "W2Se4", "dopant": "Li", "site": "ads2", "depth": 1.677164225812407, "conv1": -0.00482382, "conv2": 0.00608803, "en1": -686.41431609, "en2": -686.44406285, "defecttype": "adsorbate", "extension_factor": 0.984693211797834, "supercell": 441, "dopant_chemical_potential": -1.90645214, "eform": -0.6631966000000478, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 46aecba7e022a71a06a2adc628e7f10b
username: fafb
key_value_pairs:
  {"name": "Si2_Ca_ads2", "host": "Si2", "dopant": "Ca", "site": "ads2", "depth": 7.987323504732762, "conv1": -0.00308026, "conv2": -0.00131275, "en1": -85.40763395, "en2": -85.43607579, "defecttype": "adsorbate", "extension_factor": 1.032855097937745, "supercell": 331, "dopant_chemical_potential": -1.9296010675, "eform": -1.0513150525000037, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: c1e58ca02463d31ddc86a32b1ec90b58
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Sr_ads2", "host": "ZrSe2", "dopant": "Sr", "site": "ads2", "depth": 2.0520853235560907, "conv1": -0.00469418, "conv2": 0.0012898, "en1": -177.72186513, "en2": -177.72676924, "defecttype": "adsorbate", "extension_factor": 0.917635708949646, "supercell": 331, "dopant_chemical_potential": -1.6408387475, "eform": -2.033929602500022, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 210b64bfbddb58db2183c8e190e98546
username: fafb
key_value_pairs:
  {"name": "Sn2_Cl_ads0", "host": "Sn2", "dopant": "Cl", "site": "ads0", "depth": 6.35582629967124, "conv1": -0.00132609, "conv2": -0.00412729, "en1": -61.17176176, "en2": -61.25530112, "defecttype": "adsorbate", "extension_factor": 1.0014022907538942, "supercell": 331, "dopant_chemical_potential": -1.84984151, "eform": -1.7571942999999992, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: aa75501ad0b79667d4678c23325ea2ba
username: fafb
key_value_pairs:
  {"name": "Se4W2_Lu_int0", "host": "W2Se4", "dopant": "Lu", "site": "int0", "depth": 0.0012468376481834745, "conv1": -0.900669, "conv2": -0.161115, "en1": -664.39642057, "en2": -667.7998456, "defecttype": "interstitial", "extension_factor": 2.0922232448560725, "supercell": 441, "dopant_chemical_potential": -4.452474715, "eform": 20.52704322499995, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 5, "converged": false}


unique_id: bf3f7a491e5efea197f5c33acd1e5f60
username: fafb
key_value_pairs:
  {"name": "Se4W2_Hg_ads0", "host": "W2Se4", "dopant": "Hg", "site": "ads0", "depth": 2.761949832583652, "conv1": -0.00341459, "conv2": -0.0006322319999999, "en1": -683.86388199, "en2": -683.89238161, "defecttype": "adsorbate", "extension_factor": 1.145907577870898, "supercell": 441, "dopant_chemical_potential": -0.183595435, "eform": 0.1656279349999457, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 89a5cd4ce53247ed12ab2d87567b026f
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ru_int4", "host": "W2Te4", "dopant": "Ru", "site": "int4", "depth": -1.0452084950594787, "conv1": -0.0280190999999999, "conv2": -0.00123241, "en1": -357.94495678, "en2": -359.02177317, "defecttype": "interstitial", "extension_factor": 1.070039755721003, "supercell": 331, "dopant_chemical_potential": -9.241992205, "eform": 2.6036928549999896, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 54624aff84c8893b54a89eebfdf6a025
username: fafb
key_value_pairs:
  {"name": "Te4W2_Sr_ads2", "host": "W2Te4", "dopant": "Sr", "site": "ads2", "depth": 1.818568015774386, "conv1": 0.00151486, "conv2": 2.05008e-05, "en1": -353.90691218, "en2": -353.94323105, "defecttype": "adsorbate", "extension_factor": 0.9283456638963766, "supercell": 331, "dopant_chemical_potential": -1.6408387475, "eform": 0.0810815174999974, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 45959269ffd283eda3a174d2dd54a680
username: fafb
key_value_pairs:
  {"name": "Se4W2_Cl_int2", "host": "W2Se4", "dopant": "Cl", "site": "int2", "depth": -0.00032358042224207005, "conv1": -0.1124309999999999, "conv2": -0.251739, "en1": -667.0060186000001, "en2": -665.49393212, "defecttype": "interstitial", "extension_factor": 1.1019436699671985, "supercell": 441, "dopant_chemical_potential": -1.84984151, "eform": 20.230323500000026, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": -1, "converged": false}


unique_id: 599057addfcf163464a0e6061124f209
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Xe_ads2", "host": "ZrSe2", "dopant": "Xe", "site": "ads2", "depth": 3.0259294401466077, "conv1": -0.0144883999999999, "conv2": 0.000372235, "en1": -174.04106933, "en2": -174.04152386, "defecttype": "adsorbate", "extension_factor": 1.4285047646014994, "supercell": 331, "dopant_chemical_potential": -0.04017684, "eform": 0.0506538699999756, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: c413c4254d5b6d2e555c5d7da231a1de
username: fafb
key_value_pairs:
  {"name": "Sn2_Lu_ads2", "host": "Sn2", "dopant": "Lu", "site": "ads2", "depth": 1.2389449601883638, "conv1": -0.00856577, "conv2": -0.00345342, "en1": -63.14754926, "en2": -63.23405997, "defecttype": "adsorbate", "extension_factor": 0.6074480830486136, "supercell": 331, "dopant_chemical_potential": -4.452474715, "eform": -1.1333199449999976, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 75a424786a1a611aff4ab78b0e34f4d2
username: fafb
key_value_pairs:
  {"name": "Te4W2_Mg_int4", "host": "W2Te4", "dopant": "Mg", "site": "int4", "depth": -1.111695090820987, "conv1": 0.0402003, "conv2": -0.12334, "en1": -351.24899792, "en2": -352.29166192, "defecttype": "adsorbate", "extension_factor": 1.0890870934496035, "supercell": 331, "dopant_chemical_potential": -1.502700195, "eform": 1.5945120949999818, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: d45a63f5c0d5cd158fdecff116ebbd4a
username: fafb
key_value_pairs:
  {"name": "Se2Zr_La_ads0", "host": "ZrSe2", "dopant": "La", "site": "ads0", "depth": 2.54559817399755, "conv1": -0.00637355, "conv2": -0.0443029999999999, "en1": -177.39681445, "en2": -177.65659529, "defecttype": "adsorbate", "extension_factor": 0.9359961632105768, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: f3cf487d62daad4a1fd5230b15944871
username: fafb
key_value_pairs:
  {"name": "Si2_N_ads2", "host": "Si2", "dopant": "N", "site": "ads2", "depth": 0.47650409620592943, "conv1": -0.00259665, "conv2": -0.0019594, "en1": -86.89608254, "en2": -86.9021088, "defecttype": "interstitial", "extension_factor": 1.0478181812907266, "supercell": 331, "dopant_chemical_potential": -8.34141351, "eform": 3.894464380000008, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: b9aa5e27f19bedd4c39b63cf47f380ba
username: fafb
key_value_pairs:
  {"name": "Te4W2_Fe_ads0", "host": "W2Te4", "dopant": "Fe", "site": "ads0", "depth": 2.288410550717151, "conv1": -0.00179225, "conv2": -0.00035121, "en1": -356.10124941, "en2": -355.79533366, "defecttype": "adsorbate", "extension_factor": 0.999095445154708, "supercell": 331, "dopant_chemical_potential": -8.24112909, "eform": 4.829269250000023, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: b186e796da476c8927c087dba00a3df4
username: fafb
key_value_pairs:
  {"name": "Si2_Tm_ads2", "host": "Si2", "dopant": "Tm", "site": "ads2", "depth": 5.1857044781002415, "conv1": -0.00161898, "conv2": -0.00821234, "en1": -87.1751705, "en2": -87.15881295, "defecttype": "adsorbate", "extension_factor": 0.8458965940437438, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 4439292f476873eeb3da7c60872da349
username: fafb
key_value_pairs:
  {"name": "Si2_Nd_ads1", "host": "Si2", "dopant": "Nd", "site": "ads1", "depth": 6.579998605635832, "conv1": 0.109221, "conv2": 0.00590163, "en1": -87.48156017, "en2": -87.39850338, "defecttype": "adsorbate", "extension_factor": 0.9238305130155996, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: fe0ba4887b5e61b32f3663d5e84393c1
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Y_ads2", "host": "ZrSe2", "dopant": "Y", "site": "ads2", "depth": 1.7104673277943079, "conv1": -0.00424786, "conv2": -9.38963e-05, "en1": -181.92473444, "en2": -181.93809514, "defecttype": "adsorbate", "extension_factor": 0.8470773656099467, "supercell": 331, "dopant_chemical_potential": -6.42870606, "eform": -1.457388190000014, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 61034f44b579a6f375da7452f4a3a9a0
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ir_ads1", "host": "W2Se4", "dopant": "Ir", "site": "ads1", "depth": 1.8214028278784407, "conv1": -0.0130303, "conv2": 0.0003288069999999, "en1": -687.3968392, "en2": -687.38638414, "defecttype": "adsorbate", "extension_factor": 0.9300668353886724, "supercell": 441, "dopant_chemical_potential": -8.8569808225, "eform": 5.3450107924999575, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 37bb3f2ef1fe2e37d99080be9c806bdc
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ti_int4", "host": "W2Se4", "dopant": "Ti", "site": "int4", "depth": -1.1907847462217318, "conv1": -0.00367804, "conv2": 0.000110297, "en1": -690.15921952, "en2": -690.20329101, "defecttype": "adsorbate", "extension_factor": 1.140006563406596, "supercell": 441, "dopant_chemical_potential": -7.834724325, "eform": 1.5058474249999314, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 296f2db1c61743ab39e4f0a49ca4bca6
username: fafb
key_value_pairs:
  {"name": "Se4W2_Mn_int4", "host": "W2Se4", "dopant": "Mn", "site": "int4", "depth": -0.9496088162042473, "conv1": -0.00433612, "conv2": -0.00358661, "en1": -690.72134026, "en2": -690.75494143, "defecttype": "adsorbate", "extension_factor": 1.099519733227334, "supercell": 441, "dopant_chemical_potential": -8.9133661725, "eform": 2.0328388524999443, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 3, "converged": true}


unique_id: 6138a018b3c2bd7b580e5ec98603d1f1
username: fafb
key_value_pairs:
  {"name": "Te4W2_Yb_int4", "host": "W2Te4", "dopant": "Yb", "site": "int4", "depth": -0.7522457092561956, "conv1": 0.00991085, "conv2": 0.149966, "en1": -348.93554505, "en2": -349.324801, "defecttype": "interstitial", "extension_factor": 1.0716524154951823, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 64cf8ccf880c1409314d2547c10a749e
username: fafb
key_value_pairs:
  {"name": "Te4W2_Dy_ads2", "host": "W2Te4", "dopant": "Dy", "site": "ads2", "depth": 1.5828266990204625, "conv1": -0.0042172, "conv2": -0.000799983, "en1": -355.20671448, "en2": -355.2230689, "defecttype": "adsorbate", "extension_factor": 0.8946494349992075, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: e8ee579fb09e71c97bc0da3b34be6f77
username: fafb
key_value_pairs:
  {"name": "Te4W2_W_ads1", "host": "W2Te4", "dopant": "W", "site": "ads1", "depth": 0.0003266057914395, "conv1": -0.00382003, "conv2": -9.84727e-05, "en1": -357.77309199, "en2": -357.78611305, "defecttype": "interstitial", "extension_factor": 0.9738852804017332, "supercell": 331, "dopant_chemical_potential": -12.932701305, "eform": 7.530062075000022, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 6, "converged": true}


unique_id: 442cc29e16da2e4004a45d6bbe7d1321
username: fafb
key_value_pairs:
  {"name": "Te4W2_Li_int3", "host": "W2Te4", "dopant": "Li", "site": "int3", "depth": 4.5286720430799425, "conv1": -0.0145053, "conv2": -0.00061647, "en1": -353.29288346, "en2": -353.37660406, "defecttype": "interstitial", "extension_factor": 1.0219853810845012, "supercell": 331, "dopant_chemical_potential": -1.90645214, "eform": 0.9133219000000292, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 981bf561f36c5293d2984073fa31b31d
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Os_int2", "host": "ZrSe2", "dopant": "Os", "site": "int2", "depth": 0.6829891993909132, "conv1": -0.00423301, "conv2": -0.00321844, "en1": -182.70024883, "en2": -182.72368862, "defecttype": "interstitial", "extension_factor": 1.073823180539893, "supercell": 331, "dopant_chemical_potential": -11.25578988, "eform": 2.584102149999998, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: e7388afb84fd274acc73397d5a7e145a
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ho_ads1", "host": "ZrSe2", "dopant": "Ho", "site": "ads1", "depth": 1.8173875797737697, "conv1": -0.00835358, "conv2": -0.00713119, "en1": -178.90713525, "en2": -179.22753558, "defecttype": "adsorbate", "extension_factor": 0.8422573426715846, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 80a850ae510dc5d1aabfa8f2e8bc9e0e
username: fafb
key_value_pairs:
  {"name": "Si2_Sm_ads0", "host": "Si2", "dopant": "Sm", "site": "ads0", "depth": 11.172621637541749, "conv1": 0.102916, "conv2": -0.316387, "en1": -85.35956206, "en2": -86.28252246, "defecttype": "adsorbate", "extension_factor": 0.8976302481581788, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 19b4e71c499a229f327edafd69f01a0a
username: fafb
key_value_pairs:
  {"name": "Sn2_Ge_ads2", "host": "Sn2", "dopant": "Ge", "site": "ads2", "depth": 1.295287955637298, "conv1": -0.00872844, "conv2": -0.0171206, "en1": -61.65435522, "en2": -61.68817174, "defecttype": "adsorbate", "extension_factor": 1.2788191213311944, "supercell": 331, "dopant_chemical_potential": -4.507869405, "eform": 0.4679629749999981, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 3b702e1f5122e999cb4aa4412456da9b
username: fafb
key_value_pairs:
  {"name": "Sn2_Ni_ads0", "host": "Sn2", "dopant": "Ni", "site": "ads0", "depth": 5.714017727237657, "conv1": -0.000749972, "conv2": -0.00249102, "en1": -60.250575, "en2": -60.33329148, "defecttype": "adsorbate", "extension_factor": 0.9576472362525128, "supercell": 331, "dopant_chemical_potential": -5.469610195, "eform": 2.7845840249999987, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: b4795e6fc68ccdd56b9bcf2a9face5a9
username: fafb
key_value_pairs:
  {"name": "Se4W2_Pt_ads0", "host": "W2Se4", "dopant": "Pt", "site": "ads0", "depth": 2.1669076902255413, "conv1": -0.00142518, "conv2": -0.000124196, "en1": -686.44548304, "en2": -686.45318257, "defecttype": "adsorbate", "extension_factor": 0.9462437697549412, "supercell": 441, "dopant_chemical_potential": -6.1156370275, "eform": 3.5368685675000084, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: c25eeade8acbcd642af5ce472a80c65f
username: fafb
key_value_pairs:
  {"name": "Se4W2_Al_ads2", "host": "W2Se4", "dopant": "Al", "site": "ads2", "depth": 1.7458041511997748, "conv1": -0.00316457, "conv2": -0.0023025, "en1": -686.29742557, "en2": -686.26941094, "defecttype": "adsorbate", "extension_factor": 1.0361783348677365, "supercell": 441, "dopant_chemical_potential": -3.7374191225, "eform": 1.3424222925000318, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: eeba32dc8b7ac0438841e9b0ad2807e8
username: fafb
key_value_pairs:
  {"name": "Sn2_Ta_ads1", "host": "Sn2", "dopant": "Ta", "site": "ads1", "depth": 2.5811601636925556, "conv1": 0.0609344, "conv2": 0.00364681, "en1": -65.84782181, "en2": -65.86845452, "defecttype": "adsorbate", "extension_factor": 0.8350576761775601, "supercell": 331, "dopant_chemical_potential": -11.81970551, "eform": 3.5995162999999994, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 6df3ff7b37463796f011b0d3a58d6032
username: fafb
key_value_pairs:
  {"name": "Sn2_Be_int0", "host": "Sn2", "dopant": "Be", "site": "int0", "depth": 0.09506507601408488, "conv1": -0.0144052, "conv2": -0.094632, "en1": -59.16723749, "en2": -59.96466898, "defecttype": "interstitial", "extension_factor": 3.018850983711812, "supercell": 331, "dopant_chemical_potential": -3.758531975, "eform": 1.4421283050000002, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 13960f4f056de4ac5416cf44bc76a760
username: fafb
key_value_pairs:
  {"name": "Sn2_Gd_ads0", "host": "Sn2", "dopant": "Gd", "site": "ads0", "depth": 6.329124905852739, "conv1": -0.00458984, "conv2": -0.000107322, "en1": -59.97225797, "en2": -59.97902611, "defecttype": "adsorbate", "extension_factor": 0.9423378416830976, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 703ccb9d8fb1912bfbd8e1b6e32bf84a
username: fafb
key_value_pairs:
  {"name": "Se4W2_W_int0", "host": "W2Se4", "dopant": "W", "site": "int0", "depth": 0.6990084999474486, "conv1": -0.562438, "conv2": 0.114351, "en1": -670.72729168, "en2": -671.90193238, "defecttype": "interstitial", "extension_factor": 1.9024243818982889, "supercell": 441, "dopant_chemical_potential": -12.932701305, "eform": 24.905183035000032, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 6, "converged": false}


unique_id: 33be8c4d22a7db63e758ca9a45e17c1c
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ho_ads1", "host": "W2Te4", "dopant": "Ho", "site": "ads1", "depth": 2.3350979214474257, "conv1": -0.00456171, "conv2": 0.000818841, "en1": -353.58827384, "en2": -353.63835719, "defecttype": "adsorbate", "extension_factor": 0.9864934272952848, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 800c60fffa66c8153b642f57ce75907d
username: fafb
key_value_pairs:
  {"name": "Sn2_In_ads2", "host": "Sn2", "dopant": "In", "site": "ads2", "depth": 3.1171303009887517, "conv1": -0.876367, "conv2": -1.51381, "en1": -61.0670943, "en2": -62.54582348, "defecttype": "adsorbate", "extension_factor": 1.2232766353455693, "supercell": 331, "dopant_chemical_potential": -2.5362335, "eform": -2.361324670000004, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: cc41c3537f101643c70345e64592809d
username: fafb
key_value_pairs:
  {"name": "Si2_Re_int1", "host": "Si2", "dopant": "Re", "site": "int1", "depth": 0.1935597068351121, "conv1": -0.00632065, "conv2": -0.0174578, "en1": -92.75315772, "en2": -93.20821203, "defecttype": "interstitial", "extension_factor": 1.5193729837725825, "supercell": 331, "dopant_chemical_potential": -12.42760037, "eform": 1.6745480100000023, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 7b969f4acd37076b7b28c4dfe066c09c
username: fafb
key_value_pairs:
  {"name": "Si2_I_ads2", "host": "Si2", "dopant": "I", "site": "ads2", "depth": 7.650191100544305, "conv1": -0.00269622, "conv2": 0.00794572, "en1": -84.37209199, "en2": -84.31034603, "defecttype": "adsorbate", "extension_factor": 1.5703355817421871, "supercell": 331, "dopant_chemical_potential": -1.522929255, "eform": -0.3322571050000047, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: cfbfff0937c0900d52b3dc195aad7140
username: fafb
key_value_pairs:
  {"name": "Se4W2_Be_ads2", "host": "W2Se4", "dopant": "Be", "site": "ads2", "depth": 1.4333038398200786, "conv1": -0.0630146999999999, "conv2": -0.000942808, "en1": -685.27036728, "en2": -685.827623, "defecttype": "adsorbate", "extension_factor": 0.9786832410722548, "supercell": 441, "dopant_chemical_potential": -3.758531975, "eform": 1.8053230849999584, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 2, "converged": false}


unique_id: 8c65ec51b209cb65dc92db3791392793
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Dy_ads2", "host": "ZrSe2", "dopant": "Dy", "site": "ads2", "depth": 1.7129792332299116, "conv1": -0.00363766, "conv2": -7.93774e-05, "en1": -179.97020833, "en2": -179.98240466, "defecttype": "adsorbate", "extension_factor": 0.8329043418822829, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 7b809296d99f969c5c69341608d496a1
username: fafb
key_value_pairs:
  {"name": "Si2_Er_ads0", "host": "Si2", "dopant": "Er", "site": "ads0", "depth": 10.521339587805555, "conv1": -0.00329703, "conv2": -0.00193305, "en1": -84.93271515, "en2": -84.97624242, "defecttype": "adsorbate", "extension_factor": 0.9702408809135448, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 9a5b29dea95827a2d31bf131ceabeded
username: fafb
key_value_pairs:
  {"name": "Te4W2_Mo_int3", "host": "W2Te4", "dopant": "Mo", "site": "int3", "depth": -0.3104868509894131, "conv1": -0.00909121, "conv2": -0.00305641, "en1": -355.74278818, "en2": -355.67828395, "defecttype": "interstitial", "extension_factor": 1.6227556349797492, "supercell": 331, "dopant_chemical_potential": -10.90733766, "eform": 7.612527530000026, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: fb394fad1e4b57dcb5b077af760a8188
username: fafb
key_value_pairs:
  {"name": "Si2_Pd_ads0", "host": "Si2", "dopant": "Pd", "site": "ads0", "depth": 10.607513232272828, "conv1": -0.1958, "conv2": -1.28793, "en1": -86.6085093, "en2": -87.38006994, "defecttype": "adsorbate", "extension_factor": 0.8916025630005964, "supercell": 331, "dopant_chemical_potential": -5.223210975, "eform": 0.2983007050000017, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: a69cd68705e1ccc025f8ac18e0d83f8b
username: fafb
key_value_pairs:
  {"name": "Si2_Br_ads1", "host": "Si2", "dopant": "Br", "site": "ads1", "depth": 6.5658606978855545, "conv1": -0.00486456, "conv2": 0.00225413, "en1": -84.87515556, "en2": -84.92627456, "defecttype": "adsorbate", "extension_factor": 1.2334358278403807, "supercell": 331, "dopant_chemical_potential": -1.64240752625, "eform": -0.8287073637499955, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: b6f9a6b622e35962581375cbe1bfa5f0
username: fafb
key_value_pairs:
  {"name": "Se2Zr_C_int2", "host": "ZrSe2", "dopant": "C", "site": "int2", "depth": 0.10304128120775183, "conv1": -0.00426346, "conv2": -0.00462842, "en1": -180.04121704, "en2": -180.06200756, "defecttype": "interstitial", "extension_factor": 1.145211682429074, "supercell": 331, "dopant_chemical_potential": -9.2282470075, "eform": 3.218240337499976, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 76ed0c417d01561df7e9eb69612b9ae7
username: fafb
key_value_pairs:
  {"name": "Se4W2_K_ads2", "host": "W2Se4", "dopant": "K", "site": "ads2", "depth": 2.187155445670429, "conv1": -0.00235097, "conv2": -1.07108e-05, "en1": -686.21184392, "en2": -686.22714577, "defecttype": "adsorbate", "extension_factor": 0.9959477395512796, "supercell": 441, "dopant_chemical_potential": -1.04398594, "eform": -1.3087457200000177, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 9bed78475d7fd65d374900e73d558d7f
username: fafb
key_value_pairs:
  {"name": "Si2_H_ads0", "host": "Si2", "dopant": "H", "site": "ads0", "depth": 5.216148799259015, "conv1": 0.0007504069999999, "conv2": -0.00448408, "en1": -86.2469387, "en2": -86.2863509, "defecttype": "adsorbate", "extension_factor": 1.12739487957978, "supercell": 331, "dopant_chemical_potential": -3.3953663975, "eform": -0.4358248325000016, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 3053496d0b9ec0d406388125f762abc0
username: fafb
key_value_pairs:
  {"name": "Se4W2_Hf_ads1", "host": "W2Se4", "dopant": "Hf", "site": "ads1", "depth": 1.8705168352615174, "conv1": -0.0153792, "conv2": 0.0001219579999999, "en1": -689.26103149, "en2": -689.14971179, "defecttype": "adsorbate", "extension_factor": 0.8838292618426526, "supercell": 441, "dopant_chemical_potential": -9.92359994, "eform": 4.648302260000007, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: ccefb4d1feb38abb28c31f75d4f00701
username: fafb
key_value_pairs:
  {"name": "Se4W2_Mg_int1", "host": "W2Se4", "dopant": "Mg", "site": "int1", "depth": -0.14148984289569885, "conv1": -0.210067, "conv2": -0.204065, "en1": -680.82890177, "en2": -682.53704126, "defecttype": "interstitial", "extension_factor": 1.0903879664885558, "supercell": 441, "dopant_chemical_potential": -1.502700195, "eform": 2.840073044999952, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": false}


unique_id: 59ddac46120be16741e0f08ebb7a4c07
username: fafb
key_value_pairs:
  {"name": "Sn2_Sb_ads0", "host": "Sn2", "dopant": "Sb", "site": "ads0", "depth": 6.841666514222334, "conv1": -0.00252774, "conv2": 0.00351088, "en1": -60.42177474, "en2": -60.42770119, "defecttype": "adsorbate", "extension_factor": 1.0136054408629211, "supercell": 331, "dopant_chemical_potential": -4.14761935, "eform": 1.368183469999999, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 7590b489e41b1065ccb5a1584877296c
username: fafb
key_value_pairs:
  {"name": "Sn2_Y_ads1", "host": "Sn2", "dopant": "Y", "site": "ads1", "depth": 3.437467024544915, "conv1": -0.0692375, "conv2": 0.00862649, "en1": -63.92559373, "en2": -63.82307845, "defecttype": "adsorbate", "extension_factor": 0.8560178171568773, "supercell": 331, "dopant_chemical_potential": -6.42870606, "eform": 0.253892920000002, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 638f9eabd3471a7979a1966f17689765
username: fafb
key_value_pairs:
  {"name": "Te4W2_Zn_ads2", "host": "W2Te4", "dopant": "Zn", "site": "ads2", "depth": 1.9983314291327308, "conv1": -0.00375737, "conv2": -0.00235431, "en1": -352.39948698, "en2": -352.43386196, "defecttype": "adsorbate", "extension_factor": 1.143819062779308, "supercell": 331, "dopant_chemical_potential": -1.09682738, "eform": 1.0464392400000044, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 9e76a7e04566f3b1712be86aa2f17702
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ba_ads1", "host": "W2Se4", "dopant": "Ba", "site": "ads1", "depth": 2.6519949564259733, "conv1": -0.131688, "conv2": 0.163674, "en1": -685.35164839, "en2": -684.48010457, "defecttype": "adsorbate", "extension_factor": 1.0254337356882757, "supercell": 441, "dopant_chemical_potential": -1.90654936, "eform": 1.3008588999999948, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: 3203cb319008a2932033c08f8daacd98
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ca_int2", "host": "ZrSe2", "dopant": "Ca", "site": "int2", "depth": 1.8853451267690595, "conv1": -0.0334598, "conv2": -0.0047493, "en1": -177.84599984, "en2": -177.87183949, "defecttype": "adsorbate", "extension_factor": 1.5048550398489198, "supercell": 331, "dopant_chemical_potential": -1.9296010675, "eform": -1.8902375325000256, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 11dc82dccd3e5b029d80e14b359c84ea
username: fafb
key_value_pairs:
  {"name": "Sn2_Sc_ads2", "host": "Sn2", "dopant": "Sc", "site": "ads2", "depth": 0.8106431175215306, "conv1": -0.00117476, "conv2": -0.00115533, "en1": -65.38705388, "en2": -65.38741469, "defecttype": "interstitial", "extension_factor": 0.6600301979785743, "supercell": 331, "dopant_chemical_potential": -6.249091255, "eform": -1.490058125000001, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: b50e86f8bd872b31c17900a48afc0451
username: fafb
key_value_pairs:
  {"name": "Se4W2_Cr_ads1", "host": "W2Se4", "dopant": "Cr", "site": "ads1", "depth": 1.9245417331885035, "conv1": -0.00423324, "conv2": 0.00343944, "en1": -690.21425105, "en2": -690.23803805, "defecttype": "adsorbate", "extension_factor": 0.9645484721973278, "supercell": 441, "dopant_chemical_potential": -9.512811205, "eform": 3.149187264999976, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 4, "converged": true}


unique_id: 8045975d4a6fd77b863ce856ac7acaaf
username: fafb
key_value_pairs:
  {"name": "Si2_P_int1", "host": "Si2", "dopant": "P", "site": "int1", "depth": 0.01287519644715547, "conv1": -0.0044547, "conv2": 0.00239615, "en1": -85.14493909999999, "en2": -85.22301666, "defecttype": "interstitial", "extension_factor": 1.6057520953701518, "supercell": 331, "dopant_chemical_potential": -5.37555892, "eform": 2.607701930000001, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 5ac67f45a6b8568e2b226451baa6f76f
username: fafb
key_value_pairs:
  {"name": "Si2_Cd_ads0", "host": "Si2", "dopant": "Cd", "site": "ads0", "depth": 11.999223680195476, "conv1": -0.00373217, "conv2": -9.42655e-05, "en1": -82.64512545, "en2": -82.68832066, "defecttype": "adsorbate", "extension_factor": 1.0863110405962622, "supercell": 331, "dopant_chemical_potential": -0.76510757, "eform": 0.5319465799999982, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: ef9cebce48cd8e814dd22e255d0edac9
username: fafb
key_value_pairs:
  {"name": "Se4W2_Br_int4", "host": "W2Se4", "dopant": "Br", "site": "int4", "depth": -0.7751430474685692, "conv1": -0.0817763999999999, "conv2": -0.00926992, "en1": -678.92858104, "en2": -678.89517243, "defecttype": "interstitial", "extension_factor": 1.0730834130365443, "supercell": 441, "dopant_chemical_potential": -1.64240752625, "eform": 6.621649206249972, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: 798d97249bb7c0506a47c3281d081c54
username: fafb
key_value_pairs:
  {"name": "Sn2_Cu_int0", "host": "Sn2", "dopant": "Cu", "site": "int0", "depth": -0.35054002476267226, "conv1": -0.0953098999999999, "conv2": 0.547377, "en1": -60.544880000000006, "en2": -61.10625266, "defecttype": "interstitial", "extension_factor": 2.3949380061826, "supercell": 331, "dopant_chemical_potential": -3.7298232125, "eform": 0.2718358624999966, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: acd861973d6b306e40a80c97f8e027ca
username: fafb
key_value_pairs:
  {"name": "Se4W2_S_int3", "host": "W2Se4", "dopant": "S", "site": "int3", "depth": 1.1071288213592272, "conv1": -0.00477235, "conv2": -0.00229186, "en1": -685.91263271, "en2": -685.98625879, "defecttype": "adsorbate", "extension_factor": 1.1851520101974489, "supercell": 441, "dopant_chemical_potential": -3.50545684, "eform": 1.3936121600000098, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 3bd4470f981c495ab5c445a4792ba1c0
username: fafb
key_value_pairs:
  {"name": "Se4W2_Sc_int0", "host": "W2Se4", "dopant": "Sc", "site": "int0", "depth": -0.25460740213013544, "conv1": -3.00307, "conv2": -0.533519, "en1": -608.36538449, "en2": -613.04527213, "defecttype": "interstitial", "extension_factor": 4.927413467251991, "supercell": 441, "dopant_chemical_potential": -6.249091255, "eform": 77.07823323500003, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 22, "converged": false}


unique_id: 94a9aea70ae020845fd3d5821ce7ff72
username: fafb
key_value_pairs:
  {"name": "Se4W2_Cu_ads2", "host": "W2Se4", "dopant": "Cu", "site": "ads2", "depth": 1.5122419605505204, "conv1": 0.0108207, "conv2": 0.005128, "en1": -685.8130071, "en2": -685.71393454, "defecttype": "adsorbate", "extension_factor": 0.9167375487244952, "supercell": 441, "dopant_chemical_potential": -3.7298232125, "eform": 1.8903027825000067, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: a87f54f12784b9c1091514914f020d43
username: fafb
key_value_pairs:
  {"name": "Sn2_B_int0", "host": "Sn2", "dopant": "B", "site": "int0", "depth": 0.4360515113334846, "conv1": -0.0151529, "conv2": -0.0110277999999999, "en1": -59.62789303, "en2": -59.76770572, "defecttype": "interstitial", "extension_factor": 2.79716983288543, "supercell": 331, "dopant_chemical_potential": -6.7059564875, "eform": 4.586516077499997, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 844e029fe16eaf0f0dd977a098671f9a
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Tm_int2", "host": "ZrSe2", "dopant": "Tm", "site": "int2", "depth": 1.4683900228574431, "conv1": 0.00363363, "conv2": -0.000599383, "en1": -179.58555649, "en2": -179.7655035, "defecttype": "adsorbate", "extension_factor": 1.3169112130542675, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: f58baa5560d4e9ea3c527c1c67d062ed
username: fafb
key_value_pairs:
  {"name": "Se4W2_Tl_ads2", "host": "W2Se4", "dopant": "Tl", "site": "ads2", "depth": 2.022523650525993, "conv1": -0.00227113, "conv2": 0.00152996, "en1": -685.97147385, "en2": -685.98632907, "defecttype": "adsorbate", "extension_factor": 1.0704175320788865, "supercell": 441, "dopant_chemical_potential": -2.229339995, "eform": 0.1174250349999646, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 8881d0761df79a71e1ffd56c291502ef
username: fafb
key_value_pairs:
  {"name": "Sn2_Cs_int1", "host": "Sn2", "dopant": "Cs", "site": "int1", "depth": -0.007194197682466222, "conv1": 0.047368, "conv2": -0.00331856, "en1": -55.80225776, "en2": -55.77986954, "defecttype": "interstitial", "extension_factor": 1.474581266790866, "supercell": 331, "dopant_chemical_potential": -0.847900625, "eform": 2.7162963949999988, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 599e8f9ea6f7cd4233208fe7d7b7fed1
username: fafb
key_value_pairs:
  {"name": "Se4W2_Sb_int2", "host": "W2Se4", "dopant": "Sb", "site": "int2", "depth": 0.12930761776595545, "conv1": -497.858, "conv2": -0.169868, "en1": -504.70444489, "en2": -559.35970802, "defecttype": "interstitial", "extension_factor": 33.34305810831654, "supercell": 441, "dopant_chemical_potential": -4.14761935, "eform": 128.66232544000002, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 10, "converged": false}


unique_id: 7a66f7a1099915133e963afcee47fa4c
username: fafb
key_value_pairs:
  {"name": "Sn2_As_ads2", "host": "Sn2", "dopant": "As", "site": "ads2", "depth": 1.256874593646763, "conv1": -0.0441968, "conv2": 0.00538648, "en1": -62.64956242, "en2": -62.84758385, "defecttype": "adsorbate", "extension_factor": 2.080546612519369, "supercell": 331, "dopant_chemical_potential": -4.681127165, "eform": -0.5181913749999998, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: a47f4cd676427e2aab370658ca848877
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Pb_int2", "host": "ZrSe2", "dopant": "Pb", "site": "int2", "depth": 1.2971522165577907, "conv1": 0.187176, "conv2": 0.322704, "en1": -174.25835117, "en2": -174.18218585, "defecttype": "interstitial", "extension_factor": 1.1317319841226048, "supercell": 331, "dopant_chemical_potential": -3.554778985, "eform": 3.424594024999992, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 8a17de3b2ebd86fbd5031942a9cda68d
username: fafb
key_value_pairs:
  {"name": "Se4W2_Sm_ads1", "host": "W2Se4", "dopant": "Sm", "site": "ads1", "depth": 2.0390487408729423, "conv1": 0.00375614, "conv2": 0.00283481, "en1": -686.3532137999999, "en2": -686.36710897, "defecttype": "adsorbate", "extension_factor": 0.8886148031420842, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: 7fb16e500e84cb92a08ab83eb63e94f9
username: fafb
key_value_pairs:
  {"name": "Te4W2_S_ads2", "host": "W2Te4", "dopant": "S", "site": "ads2", "depth": 1.6183314203035553, "conv1": -0.00348441, "conv2": 1.02563e-05, "en1": -354.75706892, "en2": -354.78173434, "defecttype": "adsorbate", "extension_factor": 1.0515834785394678, "supercell": 331, "dopant_chemical_potential": -3.50545684, "eform": 1.107196319999992, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: a763441f0d243f911f2d4c111eaba451
username: fafb
key_value_pairs:
  {"name": "Te4W2_Co_int4", "host": "W2Te4", "dopant": "Co", "site": "int4", "depth": -0.6262605507040864, "conv1": -0.00268413, "conv2": 0.00541578, "en1": -357.33926087, "en2": -357.34905348, "defecttype": "interstitial", "extension_factor": 1.0375752403504044, "supercell": 331, "dopant_chemical_potential": -7.035318725, "eform": 2.0697390649999967, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": -1, "converged": true}


unique_id: ca5a3263eb14aae33af0013e88539ccd
username: fafb
key_value_pairs:
  {"name": "Sn2_Se_ads0", "host": "Sn2", "dopant": "Se", "site": "ads0", "depth": 5.777791000630887, "conv1": 0.00334576, "conv2": -0.00110801, "en1": -61.23446798, "en2": -61.18503049, "defecttype": "adsorbate", "extension_factor": 0.9901897443010392, "supercell": 331, "dopant_chemical_potential": -3.5038482133333333, "eform": -0.0329169666666699, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 45e8866ce5517ba930ad956874bfa748
username: fafb
key_value_pairs:
  {"name": "Se4W2_H_ads1", "host": "W2Se4", "dopant": "H", "site": "ads1", "depth": 1.00176134442643, "conv1": -0.00400252, "conv2": -0.000118606, "en1": -685.84350818, "en2": -685.85671237, "defecttype": "adsorbate", "extension_factor": 0.994793821447894, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": 1.413068137500007, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: c23e05a92557a110160d993fd1d1336a
username: fafb
key_value_pairs:
  {"name": "Sn2_C_int1", "host": "Sn2", "dopant": "C", "site": "int1", "depth": -0.018380214320470652, "conv1": -0.00976401, "conv2": -0.00637081, "en1": -62.82301414, "en2": -63.14387738, "defecttype": "interstitial", "extension_factor": 1.3362050178607336, "supercell": 331, "dopant_chemical_potential": -9.2282470075, "eform": 3.7326349375, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 6805c414cb58718164a452643a394be3
username: fafb
key_value_pairs:
  {"name": "Se4W2_Zn_int3", "host": "W2Se4", "dopant": "Zn", "site": "int3", "depth": 1.8119856030481043, "conv1": -0.0249542, "conv2": 0.0191585, "en1": -682.63427635, "en2": -682.56326997, "defecttype": "adsorbate", "extension_factor": 1.212810241614478, "supercell": 441, "dopant_chemical_potential": -1.09682738, "eform": 2.40797152000001, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 1def74b6fd94a0784449be10ace0a3de
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Rb_ads2", "host": "ZrSe2", "dopant": "Rb", "site": "ads2", "depth": 2.5719455637329736, "conv1": -0.00321916, "conv2": 0.000433609, "en1": -176.76450172, "en2": -176.76796903, "defecttype": "adsorbate", "extension_factor": 0.9948689787882922, "supercell": 331, "dopant_chemical_potential": -0.933634225, "eform": -1.7823339150000008, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: d0007effaffdcd5ae77e0e8168ab030f
username: fafb
key_value_pairs:
  {"name": "Te4W2_Nb_int3", "host": "W2Te4", "dopant": "Nb", "site": "int3", "depth": -0.4189265834659568, "conv1": 0.628847, "conv2": -0.00353236, "en1": -354.93886152, "en2": -355.02722137, "defecttype": "interstitial", "extension_factor": 1.6328762003266883, "supercell": 331, "dopant_chemical_potential": -10.22726841, "eform": 7.58352086, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: 3885e1151469eb90b20a17c8aee14f11
username: fafb
key_value_pairs:
  {"name": "Sn2_Ga_ads2", "host": "Sn2", "dopant": "Ga", "site": "ads2", "depth": 1.3451050369989208, "conv1": -0.000794843, "conv2": -0.0301442, "en1": -60.33008352, "en2": -60.38583889, "defecttype": "adsorbate", "extension_factor": 1.6441570630637534, "supercell": 331, "dopant_chemical_potential": -2.92144759375, "eform": 0.1838740137499969, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 397070cb48f07d737a2cb15c72c70fbf
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Bi_ads0", "host": "ZrSe2", "dopant": "Bi", "site": "ads0", "depth": 2.622701674431204, "conv1": 1.27548, "conv2": 3.4889, "en1": -177.53236968, "en2": -177.42089577, "defecttype": "adsorbate", "extension_factor": 1.012985040232805, "supercell": 331, "dopant_chemical_potential": -3.8828783716666666, "eform": 0.5139834916666675, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 8bfba689d2160b09af107c8b5f97057e
username: fafb
key_value_pairs:
  {"name": "Se4W2_Zr_ads1", "host": "W2Se4", "dopant": "Zr", "site": "ads1", "depth": 1.9055530335546191, "conv1": 0.00900935, "conv2": -0.0791337, "en1": -688.5521289, "en2": -688.41951052, "defecttype": "adsorbate", "extension_factor": 0.8936591599302203, "supercell": 441, "dopant_chemical_potential": -8.521698665, "eform": 3.976602254999959, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: e7ecb1bf4ddacb35d959d86ed5ab0770
username: fafb
key_value_pairs:
  {"name": "Si2_Ti_ads1", "host": "Si2", "dopant": "Ti", "site": "ads1", "depth": 5.527048892941037, "conv1": -0.0351399, "conv2": -0.00204924, "en1": -88.84303539, "en2": -88.82397281, "defecttype": "adsorbate", "extension_factor": 0.9189559350102956, "supercell": 331, "dopant_chemical_potential": -7.834724325, "eform": 1.4659111849999995, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 1162cc1bff362435e5c3ebc6a58c779d
username: fafb
key_value_pairs:
  {"name": "Si2_Os_ads2", "host": "Si2", "dopant": "Os", "site": "ads2", "depth": 2.452906159617791, "conv1": -0.0283526999999999, "conv2": -0.000313309, "en1": -92.15969825, "en2": -92.5522761, "defecttype": "adsorbate", "extension_factor": 0.988058423116385, "supercell": 331, "dopant_chemical_potential": -11.25578988, "eform": 1.1586734500000002, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 3d7887af054f17871a99df2bd5c34743
username: fafb
key_value_pairs:
  {"name": "Si2_Ho_int1", "host": "Si2", "dopant": "Ho", "site": "int1", "depth": -0.003291007747437144, "conv1": -0.00383279, "conv2": -0.00143492, "en1": -84.75560571, "en2": -84.7924647, "defecttype": "interstitial", "extension_factor": 1.892277603640773, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: dbb113b37a290a816e6286b78b33e33f
username: fafb
key_value_pairs:
  {"name": "Si2_Mn_ads1", "host": "Si2", "dopant": "Mn", "site": "ads1", "depth": 4.777895063440641, "conv1": -0.0044979999999999, "conv2": -0.000978237, "en1": -90.06339388, "en2": -90.15920093, "defecttype": "adsorbate", "extension_factor": 0.968687917634072, "supercell": 331, "dopant_chemical_potential": -8.9133661725, "eform": 1.2093249125000032, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": -3, "converged": true}


unique_id: 7aa92d5dfa0ca807d7799907434e5d84
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Sm_int0", "host": "ZrSe2", "dopant": "Sm", "site": "int0", "depth": 0.015481649056903262, "conv1": -0.00522112, "conv2": 0.00306522, "en1": -177.37370124, "en2": -177.37436518, "defecttype": "interstitial", "extension_factor": 1.4919758464926227, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 30db0293fae5a7c2624d2a5f8447b7b6
username: fafb
key_value_pairs:
  {"name": "Te4W2_O_int3", "host": "W2Te4", "dopant": "O", "site": "int3", "depth": 0.33540905796885634, "conv1": -0.00108347, "conv2": 0.000372838, "en1": -357.7243247, "en2": -357.74787154, "defecttype": "interstitial", "extension_factor": 1.0234649517009275, "supercell": 331, "dopant_chemical_potential": -4.953416425, "eform": -0.4109812949999992, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 4738e22a4926d8ccbaa338552bde4d21
username: fafb
key_value_pairs:
  {"name": "Si2_W_int1", "host": "Si2", "dopant": "W", "site": "int1", "depth": 0.5624156119860577, "conv1": -0.075824, "conv2": -0.00541782, "en1": -92.93776894, "en2": -93.01850552, "defecttype": "interstitial", "extension_factor": 2.130105123787538, "supercell": 331, "dopant_chemical_potential": -12.932701305, "eform": 2.369355454999996, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 4f03c7e644394f988a874dfa8cc4a1c1
username: fafb
key_value_pairs:
  {"name": "Sn2_Te_ads1", "host": "Sn2", "dopant": "Te", "site": "ads1", "depth": 4.461826383013994, "conv1": -0.00397728, "conv2": 0.013428, "en1": -61.70363339, "en2": -61.71452415, "defecttype": "adsorbate", "extension_factor": 1.1087113065471292, "supercell": 331, "dopant_chemical_potential": -3.14365439, "eform": -0.9226044500000032, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 56624bdccf5f0f95eae42e647a4e01fd
username: fafb
key_value_pairs:
  {"name": "Te4W2_Re_ads1", "host": "W2Te4", "dopant": "Re", "site": "ads1", "depth": 2.0587087886406668, "conv1": -0.00254632, "conv2": 6.18264e-05, "en1": -357.20552045, "en2": -357.22276494, "defecttype": "adsorbate", "extension_factor": 0.9773850931266272, "supercell": 331, "dopant_chemical_potential": -12.42760037, "eform": 7.588309250000017, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 5, "converged": true}


unique_id: f1f1c7de6958082000929f9a88ce3123
username: fafb
key_value_pairs:
  {"name": "Te4W2_Eu_int3", "host": "W2Te4", "dopant": "Eu", "site": "int3", "depth": 0.1231114496699785, "conv1": -0.0847073, "conv2": -0.0151333, "en1": -349.66023683, "en2": -350.43996214, "defecttype": "interstitial", "extension_factor": 1.3447359926714957, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 2, "converged": false}


unique_id: a79ec1423298404ea3703a6518c788db
username: fafb
key_value_pairs:
  {"name": "Te4W2_Bi_ads0", "host": "W2Te4", "dopant": "Bi", "site": "ads0", "depth": 2.3694380412704357, "conv1": -0.754441, "conv2": -4.60745, "en1": -361.75221526, "en2": -366.01671963, "defecttype": "adsorbate", "extension_factor": 1.0023498222284055, "supercell": 331, "dopant_chemical_potential": -3.8828783716666666, "eform": -9.750367438333337, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 2, "converged": false}


unique_id: d52cffcc3e7bf7a603cf844b7f1cccef
username: fafb
key_value_pairs:
  {"name": "Te4W2_Tc_int4", "host": "W2Te4", "dopant": "Tc", "site": "int4", "depth": -0.6297682309981619, "conv1": -0.0516130999999999, "conv2": 1.01938e-05, "en1": -358.52296506, "en2": -358.66519529, "defecttype": "interstitial", "extension_factor": 1.0615745993459913, "supercell": 331, "dopant_chemical_potential": -10.341723195, "eform": 4.0600017250000215, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: d21d936f95a8a3e8567cbb7904bd919e
username: fafb
key_value_pairs:
  {"name": "Te4W2_Rb_ads2", "host": "W2Te4", "dopant": "Rb", "site": "ads2", "depth": 2.224488697199261, "conv1": -0.00197807, "conv2": -8.37416e-05, "en1": -354.17102902, "en2": -354.19079098, "defecttype": "adsorbate", "extension_factor": 0.9940921556813168, "supercell": 331, "dopant_chemical_potential": -0.933634225, "eform": -0.8736829349999682, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 1e67f9c464627ffb573d5ae11418f732
username: fafb
key_value_pairs:
  {"name": "Sn2_Tb_ads2", "host": "Sn2", "dopant": "Tb", "site": "ads2", "depth": 1.5402511684033207, "conv1": -0.00537444, "conv2": -0.00639712, "en1": -63.55223965, "en2": -63.6312221, "defecttype": "adsorbate", "extension_factor": 0.6669029031697603, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: b508381f069181a00ea72a64c5c93354
username: fafb
key_value_pairs:
  {"name": "Te4W2_H_int0", "host": "W2Te4", "dopant": "H", "site": "int0", "depth": -0.0002596550494948089, "conv1": -0.00292218, "conv2": -0.000150433, "en1": -354.37931888, "en2": -354.39092945, "defecttype": "interstitial", "extension_factor": 1.0194043802557589, "supercell": 331, "dopant_chemical_potential": -3.3953663975, "eform": 1.3879107675000188, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 20a8e107e60fbbaa7df65de7ab131ce5
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Pd_int0", "host": "ZrSe2", "dopant": "Pd", "site": "int0", "depth": 0.007524510886274677, "conv1": -0.00229849, "conv2": 0.0008321769999999, "en1": -177.24697065, "en2": -177.25238951, "defecttype": "interstitial", "extension_factor": 1.2919193509286222, "supercell": 331, "dopant_chemical_potential": -5.223210975, "eform": 2.022822354999988, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: ecc4aad1f201dad0ad52dd514e0fc706
username: fafb
key_value_pairs:
  {"name": "Si2_Ce_ads1", "host": "Si2", "dopant": "Ce", "site": "ads1", "depth": 6.162031459876254, "conv1": -0.00220221, "conv2": 0.101991, "en1": -88.54355305, "en2": -88.67435416, "defecttype": "adsorbate", "extension_factor": 0.9308854016752742, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 2334728eabb1c3550edb3f4661e98ce4
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Er_int0", "host": "ZrSe2", "dopant": "Er", "site": "int0", "depth": -0.00013071535376563834, "conv1": -0.00296165, "conv2": -1.6214500000000002e-05, "en1": -177.52591699, "en2": -177.54920678, "defecttype": "interstitial", "extension_factor": 1.4583373935441095, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: c4037b2d0fa857292297689a84dd6721
username: fafb
key_value_pairs:
  {"name": "Te4W2_Tl_int3", "host": "W2Te4", "dopant": "Tl", "site": "int3", "depth": 0.026694400342803452, "conv1": 0.0065458, "conv2": -0.492203, "en1": -315.54864943, "en2": -322.44844758, "defecttype": "interstitial", "extension_factor": 8.21947805719052, "supercell": 331, "dopant_chemical_potential": -2.229339995, "eform": 32.16436623500002, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 9e5e6fb716bd5db336810da164f60839
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Re_ads1", "host": "ZrSe2", "dopant": "Re", "site": "ads1", "depth": 2.112350311094825, "conv1": -0.0718682, "conv2": -0.0148179, "en1": -180.1757542, "en2": -181.56621467, "defecttype": "adsorbate", "extension_factor": 0.9883242636141562, "supercell": 331, "dopant_chemical_potential": -12.42760037, "eform": 4.913386589999996, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: d7dc67b5d4dfb8323d503a3fe5ca3eb3
username: fafb
key_value_pairs:
  {"name": "Se4W2_O_ads2", "host": "W2Se4", "dopant": "O", "site": "ads2", "depth": 1.2652453425115697, "conv1": -0.00387397, "conv2": -0.00104328, "en1": -687.2635917, "en2": -687.2711062999999, "defecttype": "adsorbate", "extension_factor": 1.0324863477557198, "supercell": 441, "dopant_chemical_potential": -4.953416425, "eform": 1.5567242349999333, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: 3e8ab07c702b461485e055332fa008f3
username: fafb
key_value_pairs:
  {"name": "Te4W2_Au_int4", "host": "W2Te4", "dopant": "Au", "site": "int4", "depth": -0.7464538523941625, "conv1": -0.0474492, "conv2": -0.00408739, "en1": -352.7989957, "en2": -352.94599858, "defecttype": "interstitial", "extension_factor": 1.1407585604783008, "supercell": 331, "dopant_chemical_potential": -3.2074311425, "eform": 2.644906382500026, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 28e653f9a8e780eb3165b680465356d5
username: fafb
key_value_pairs:
  {"name": "Sn2_Zn_ads1", "host": "Sn2", "dopant": "Zn", "site": "ads1", "depth": 3.3917332934718996, "conv1": -0.0152541, "conv2": -0.0381962, "en1": -58.17981419, "en2": -58.45817215, "defecttype": "adsorbate", "extension_factor": 1.167531328232624, "supercell": 331, "dopant_chemical_potential": -1.09682738, "eform": 0.2869205399999963, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: d535b1b45ec4092cf66a8b20efafdd65
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Br_ads2", "host": "ZrSe2", "dopant": "Br", "site": "ads2", "depth": 2.1378610397856486, "conv1": -0.00138403, "conv2": -0.00228089, "en1": -175.11638832, "en2": -175.27056656, "defecttype": "adsorbate", "extension_factor": 1.3414051070964226, "supercell": 331, "dopant_chemical_potential": -1.64240752625, "eform": 0.4238418562499961, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: b9081223ae7de30c38bb6484aedcf718
username: fafb
key_value_pairs:
  {"name": "Se4W2_Tc_int0", "host": "W2Se4", "dopant": "Tc", "site": "int0", "depth": -0.02905880675774318, "conv1": 0.0258303, "conv2": 0.136169, "en1": -679.7711537, "en2": -680.23354469, "defecttype": "interstitial", "extension_factor": 1.3252985070798369, "supercell": 441, "dopant_chemical_potential": -10.341723195, "eform": 13.982592614999945, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 700a918d5edcbf6eadf44811899350a6
username: fafb
key_value_pairs:
  {"name": "Se4W2_Te_ads0", "host": "W2Se4", "dopant": "Te", "site": "ads0", "depth": 2.3000591520749345, "conv1": -0.00421173, "conv2": -7.17402e-05, "en1": -685.32529952, "en2": -685.33175415, "defecttype": "adsorbate", "extension_factor": 0.98296241565704, "supercell": 441, "dopant_chemical_potential": -3.14365439, "eform": 1.6863143499999236, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 27389c3b984aa7da3183cd12827b4e73
username: fafb
key_value_pairs:
  {"name": "Te4W2_Eu_ads0", "host": "W2Te4", "dopant": "Eu", "site": "ads0", "depth": 2.479191518370149, "conv1": -8.9832e-05, "conv2": -0.00297685, "en1": -352.70975181, "en2": -352.70825889, "defecttype": "adsorbate", "extension_factor": 0.959706623429806, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: ee535dbf90907ee78d12b1bcf10e8570
username: fafb
key_value_pairs:
  {"name": "Te4W2_Bi_int3", "host": "W2Te4", "dopant": "Bi", "site": "int3", "depth": 0.2255831673186368, "conv1": 0.228601, "conv2": -0.18434, "en1": -309.02473334, "en2": -310.27279489, "defecttype": "interstitial", "extension_factor": 3.2162057403177085, "supercell": 331, "dopant_chemical_potential": -3.8828783716666666, "eform": 45.99355730166667, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 11, "converged": false}


unique_id: e0769ce96e16c3a85eb91dbe1cc3c2df
username: fafb
key_value_pairs:
  {"name": "Sn2_Zr_ads0", "host": "Sn2", "dopant": "Zr", "site": "ads0", "depth": 6.083949144033223, "conv1": -0.00335761, "conv2": -0.00792203, "en1": -61.91965539, "en2": -62.06840972, "defecttype": "adsorbate", "extension_factor": 0.9503634922643176, "supercell": 331, "dopant_chemical_potential": -8.521698665, "eform": 4.101554255000002, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: daeb95403ed5dd409d4956dda9dd0124
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Nb_ads0", "host": "ZrSe2", "dopant": "Nb", "site": "ads0", "depth": 2.5099633194890694, "conv1": -0.000359276, "conv2": 0.000612269, "en1": -178.87090321, "en2": -178.8923034, "defecttype": "adsorbate", "extension_factor": 0.9537072785097188, "supercell": 331, "dopant_chemical_potential": -10.22726841, "eform": 5.3869658999999865, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 246ec2e94ead18eab33a2411028fde86
username: fafb
key_value_pairs:
  {"name": "Se4W2_O_int1", "host": "W2Se4", "dopant": "O", "site": "int1", "depth": 0.2024906799488573, "conv1": -0.00346225, "conv2": -0.000587727, "en1": -687.33676072, "en2": -687.34873597, "defecttype": "interstitial", "extension_factor": 1.0841750605623643, "supercell": 441, "dopant_chemical_potential": -4.953416425, "eform": 1.4790945649999685, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: bda77625245c18b3d4a8a820a5cb8093
username: fafb
key_value_pairs:
  {"name": "Te4W2_I_ads1", "host": "W2Te4", "dopant": "I", "site": "ads1", "depth": 2.3755157568879066, "conv1": -0.00282024, "conv2": -0.000336333, "en1": -353.45717355, "en2": -353.47171794, "defecttype": "adsorbate", "extension_factor": 1.1219782165443202, "supercell": 331, "dopant_chemical_potential": -1.522929255, "eform": 0.4346851349999869, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: a6d2f50b26f29f5c6622b7a427aa8d0f
username: fafb
key_value_pairs:
  {"name": "Te4W2_Cu_int4", "host": "W2Te4", "dopant": "Cu", "site": "int4", "depth": -0.6263936894715977, "conv1": -0.00411161, "conv2": -0.00352797, "en1": -353.79227107, "en2": -353.8376029, "defecttype": "interstitial", "extension_factor": 1.028699112289317, "supercell": 331, "dopant_chemical_potential": -3.7298232125, "eform": 2.2756941325000266, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 976d8b83446ac1d437295440dab15f08
username: fafb
key_value_pairs:
  {"name": "Si2_Dy_ads1", "host": "Si2", "dopant": "Dy", "site": "ads1", "depth": 6.438929190427131, "conv1": -0.0313524, "conv2": 0.0239855, "en1": -86.65388467, "en2": -86.78845018, "defecttype": "adsorbate", "extension_factor": 0.8927136091523901, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 92e9aabb5dcad0f35a025f69378e500b
username: fafb
key_value_pairs:
  {"name": "Se4W2_Se_ads1", "host": "W2Se4", "dopant": "Se", "site": "ads1", "depth": 0.5418816376663258, "conv1": -0.00347811, "conv2": -0.000386449, "en1": -685.09144158, "en2": -685.09933037, "defecttype": "interstitial", "extension_factor": 1.0953266211045471, "supercell": 441, "dopant_chemical_potential": -3.5038482133333333, "eform": 2.2789319533333465, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: 7c6423ef9deb644fef7b571ee0863e26
username: fafb
key_value_pairs:
  {"name": "Te4W2_Tl_ads0", "host": "W2Te4", "dopant": "Tl", "site": "ads0", "depth": 2.44008466965992, "conv1": -0.00249842, "conv2": -3.70253e-05, "en1": -353.40663197, "en2": -353.4197832, "defecttype": "adsorbate", "extension_factor": 1.015389426298292, "supercell": 331, "dopant_chemical_potential": -2.229339995, "eform": 1.1930306150000227, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 9dfbf1ba53b3c95ac0424e8be273f4f8
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Re_int2", "host": "ZrSe2", "dopant": "Re", "site": "int2", "depth": 0.748592796596622, "conv1": -0.000755349, "conv2": -0.00887693, "en1": -183.65928182, "en2": -183.79751814, "defecttype": "interstitial", "extension_factor": 1.0756837077518977, "supercell": 331, "dopant_chemical_potential": -12.42760037, "eform": 2.6820831199999944, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 5824e7e9ae60e1770008b6dee42a6dc1
username: fafb
key_value_pairs:
  {"name": "Te4W2_Nb_ads0", "host": "W2Te4", "dopant": "Nb", "site": "ads0", "depth": 2.297315229091893, "conv1": -0.0040458, "conv2": -8.20762e-05, "en1": -356.52745315, "en2": -356.55015074, "defecttype": "adsorbate", "extension_factor": 0.95494212267606, "supercell": 331, "dopant_chemical_potential": -10.22726841, "eform": 6.0605914900000135, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 5, "converged": true}


unique_id: 6bc0974d1c97bbe44df1e850b990f812
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ag_int0", "host": "ZrSe2", "dopant": "Ag", "site": "int0", "depth": -0.007405801378294573, "conv1": -0.00561596, "conv2": 0.00116271, "en1": -173.69436483, "en2": -173.7769825, "defecttype": "interstitial", "extension_factor": 1.3132236062911868, "supercell": 331, "dopant_chemical_potential": -2.7174974175, "eform": 2.9925158074999856, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 2b6ab3def0723ff76af5825e37610d2b
username: fafb
key_value_pairs:
  {"name": "Si2_V_ads0", "host": "Si2", "dopant": "V", "site": "ads0", "depth": 9.93743518344813, "conv1": -0.00101608, "conv2": -0.0165673, "en1": -88.05240023, "en2": -88.03094676, "defecttype": "adsorbate", "extension_factor": 0.93309489367727, "supercell": 331, "dopant_chemical_potential": -8.99443121, "eform": 3.4186441199999944, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: eb4e9876e411a4878876018ec688f899
username: fafb
key_value_pairs:
  {"name": "Sn2_Ga_int1", "host": "Sn2", "dopant": "Ga", "site": "int1", "depth": 0.0007805260756748811, "conv1": -0.00403236, "conv2": -0.000314434, "en1": -60.10828975, "en2": -60.14175112, "defecttype": "interstitial", "extension_factor": 1.0546921195002723, "supercell": 331, "dopant_chemical_potential": -2.92144759375, "eform": 0.4279617837499972, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 2d321f5253a688b9c7bbe08889391d66
username: fafb
key_value_pairs:
  {"name": "Te4W2_Br_ads2", "host": "W2Te4", "dopant": "Br", "site": "ads2", "depth": 2.0062395661921424, "conv1": -0.00359955, "conv2": 8.90109e-05, "en1": -354.01870596, "en2": -354.04443793, "defecttype": "adsorbate", "extension_factor": 1.1675744550944358, "supercell": 331, "dopant_chemical_potential": -1.64240752625, "eform": -0.018556583750009, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 1514605733283984839ed492c2f58e51
username: fafb
key_value_pairs:
  {"name": "Se4W2_H_int2", "host": "W2Se4", "dopant": "H", "site": "int2", "depth": -2.4937647063382874e-05, "conv1": -0.00426187, "conv2": -0.000115266, "en1": -685.25775809, "en2": -685.27490385, "defecttype": "interstitial", "extension_factor": 1.0129026261099805, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": 1.9948766574999883, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: af35eae84265ff28f3821be4200cc16b
username: fafb
key_value_pairs:
  {"name": "Sn2_C_ads2", "host": "Sn2", "dopant": "C", "site": "ads2", "depth": 0.721788142416867, "conv1": 0.0122189, "conv2": -0.0152484, "en1": -63.28254638, "en2": -64.37379721, "defecttype": "interstitial", "extension_factor": 1.5739839755707603, "supercell": 331, "dopant_chemical_potential": -9.2282470075, "eform": 2.502715107499993, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: e7981e7a1dc443481a19f2174ff40d96
username: fafb
key_value_pairs:
  {"name": "Si2_W_ads2", "host": "Si2", "dopant": "W", "site": "ads2", "depth": 4.331586912847942, "conv1": -0.101098, "conv2": -0.0001848579999999, "en1": -92.26914691, "en2": -93.14165445, "defecttype": "adsorbate", "extension_factor": 0.9274470768316772, "supercell": 331, "dopant_chemical_potential": -12.932701305, "eform": 2.2462065249999963, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 6169fd881356aca5c461d55ad32390c0
username: fafb
key_value_pairs:
  {"name": "Te4W2_O_ads0", "host": "W2Te4", "dopant": "O", "site": "ads0", "depth": 1.839553796565828, "conv1": -0.00335519, "conv2": -6.731369999999999e-05, "en1": -356.74092038, "en2": -356.75882344, "defecttype": "adsorbate", "extension_factor": 0.9506579941230844, "supercell": 331, "dopant_chemical_potential": -4.953416425, "eform": 0.5780668049999917, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: dfb213213077d69cd3c0029c6e10a03e
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Tl_ads0", "host": "ZrSe2", "dopant": "Tl", "site": "ads0", "depth": 2.7134416670127064, "conv1": -0.00359103, "conv2": -5.76717e-05, "en1": -176.12810071, "en2": -176.15942734, "defecttype": "adsorbate", "extension_factor": 1.0209237354178344, "supercell": 331, "dopant_chemical_potential": -2.229339995, "eform": 0.1219135449999804, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: d291d502d6734f149bd32f20fe0fb8a0
username: fafb
key_value_pairs:
  {"name": "Se4W2_I_int0", "host": "W2Se4", "dopant": "I", "site": "int0", "depth": 0.03945113166914854, "conv1": -0.248358, "conv2": -0.743572, "en1": -630.69072837, "en2": -635.45201345, "defecttype": "interstitial", "extension_factor": 4.8635705499669095, "supercell": 441, "dopant_chemical_potential": -1.522929255, "eform": 49.945329915, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": false}


unique_id: 1fe8c61a3edadf4bdb8c9dd7dd6d890c
username: fafb
key_value_pairs:
  {"name": "Si2_Os_int1", "host": "Si2", "dopant": "Os", "site": "int1", "depth": -0.0004468656793638379, "conv1": -0.00410263, "conv2": -0.0132565, "en1": -92.11742124, "en2": -92.18137665, "defecttype": "interstitial", "extension_factor": 1.0302424591947628, "supercell": 331, "dopant_chemical_potential": -11.25578988, "eform": 1.5295728999999962, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 5e5973a7733d216ca6193272cd604f84
username: fafb
key_value_pairs:
  {"name": "Si2_Ho_ads2", "host": "Si2", "dopant": "Ho", "site": "ads2", "depth": 5.790676848681146, "conv1": -0.00382513, "conv2": -0.00453529, "en1": -87.35216014, "en2": -87.39201895, "defecttype": "adsorbate", "extension_factor": 0.8497300821454844, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: dd12179becf984b21dfd8895b7b0332c
username: fafb
key_value_pairs:
  {"name": "Sn2_Cr_ads0", "host": "Sn2", "dopant": "Cr", "site": "ads0", "depth": 7.021574330306162, "conv1": 0.00620645, "conv2": 0.000536434, "en1": -64.31062514, "en2": -64.27047878, "defecttype": "adsorbate", "extension_factor": 0.8943103812325204, "supercell": 331, "dopant_chemical_potential": -9.512811205, "eform": 2.8905977349999947, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": -2, "converged": true}


unique_id: 9856c4dea144e3ea85b7a4ff56345776
username: fafb
key_value_pairs:
  {"name": "Sn2_Ba_ads0", "host": "Sn2", "dopant": "Ba", "site": "ads0", "depth": 7.450080166310452, "conv1": 3.03071e-05, "conv2": -0.00694879, "en1": -59.47957057, "en2": -59.51108813, "defecttype": "adsorbate", "extension_factor": 0.9292171363327272, "supercell": 331, "dopant_chemical_potential": -1.90654936, "eform": 0.0437265400000019, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: f932bf003e332bc0d8f78af153dd6631
username: fafb
key_value_pairs:
  {"name": "Se4W2_Au_ads2", "host": "W2Se4", "dopant": "Au", "site": "ads2", "depth": 1.812225303128207, "conv1": -0.00226023, "conv2": -0.000339085, "en1": -685.01263705, "en2": -685.02496097, "defecttype": "adsorbate", "extension_factor": 1.015188439903589, "supercell": 441, "dopant_chemical_potential": -3.2074311425, "eform": 2.056884282499923, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 7dfc5bf42b2995a42df230696f24a414
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Pb_ads1", "host": "ZrSe2", "dopant": "Pb", "site": "ads1", "depth": 2.193059671719506, "conv1": 5.51455, "conv2": -0.966312, "en1": -176.94087180000002, "en2": -180.35139078, "defecttype": "adsorbate", "extension_factor": 1.013122787473923, "supercell": 331, "dopant_chemical_potential": -3.554778985, "eform": -2.7446109050000147, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: c7c322ce587bfa7421a2a8f516d1309b
username: fafb
key_value_pairs:
  {"name": "Sn2_As_int1", "host": "Sn2", "dopant": "As", "site": "int1", "depth": 0.03403475914235568, "conv1": -0.012614, "conv2": 0.00359082, "en1": -61.95436547, "en2": -61.93354229, "defecttype": "interstitial", "extension_factor": 1.3765451811340943, "supercell": 331, "dopant_chemical_potential": -4.681127165, "eform": 0.3958501850000013, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 4d5dfec46c4c7d6567e3293ec42316a5
username: fafb
key_value_pairs:
  {"name": "Si2_Xe_ads1", "host": "Si2", "dopant": "Xe", "site": "ads1", "depth": 8.800824260934965, "conv1": 0.00347358, "conv2": -0.00477204, "en1": -82.49129906, "en2": -82.37771909, "defecttype": "adsorbate", "extension_factor": 1.8976672221017263, "supercell": 331, "dopant_chemical_potential": -0.04017684, "eform": 0.117617420000001, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 144e46284ca7f4675939b8d28c786a16
username: fafb
key_value_pairs:
  {"name": "Se4W2_F_int4", "host": "W2Se4", "dopant": "F", "site": "int4", "depth": -0.6120595899335152, "conv1": -0.00430511, "conv2": 0.0010035999999999, "en1": -684.1103246, "en2": -684.13707693, "defecttype": "interstitial", "extension_factor": 1.044111768077143, "supercell": 441, "dopant_chemical_potential": -1.8299670325, "eform": 1.5673042124999403, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": -1, "converged": true}


unique_id: a5e28d2ddeb0a4151ef5167805f48ccc
username: fafb
key_value_pairs:
  {"name": "Se4W2_Rb_int4", "host": "W2Se4", "dopant": "Rb", "site": "int4", "depth": -0.6747806022193206, "conv1": 0.225196, "conv2": -0.0930851999999999, "en1": -673.86328373, "en2": -673.59502132, "defecttype": "interstitial", "extension_factor": 1.1361381585378565, "supercell": 441, "dopant_chemical_potential": -0.933634225, "eform": 11.213027014999977, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: fe3aa05ac90b5f6e4299b30cd10dd259
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ca_ads1", "host": "W2Te4", "dopant": "Ca", "site": "ads1", "depth": 2.263399080481034, "conv1": -0.00416065, "conv2": -8.93416e-05, "en1": -352.94231795, "en2": -352.96729186, "defecttype": "adsorbate", "extension_factor": 0.9911499722029148, "supercell": 331, "dopant_chemical_potential": -1.9296010675, "eform": 1.3457830275000169, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: 9368f8640d68cfa4712c8a8467a7165f
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Tm_ads1", "host": "ZrSe2", "dopant": "Tm", "site": "ads1", "depth": 1.9191173938732968, "conv1": -0.0361184, "conv2": -0.0101307999999999, "en1": -178.53789801, "en2": -178.92767237, "defecttype": "adsorbate", "extension_factor": 0.8577868968773443, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: aaf0ed9ada772075fadaac41a154a70e
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Nd_ads2", "host": "ZrSe2", "dopant": "Nd", "site": "ads2", "depth": 1.810486777046992, "conv1": -0.00172531, "conv2": -0.00210922, "en1": -180.30104849, "en2": -180.29537129, "defecttype": "adsorbate", "extension_factor": 0.8446425966247801, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: bbd694e502da5b67b70bbe54eb461353
username: fafb
key_value_pairs:
  {"name": "Te4W2_N_ads1", "host": "W2Te4", "dopant": "N", "site": "ads1", "depth": 1.5549816309275388, "conv1": -0.00363865, "conv2": -0.000340825, "en1": -356.0522111, "en2": -356.07619076, "defecttype": "adsorbate", "extension_factor": 1.0128707107256198, "supercell": 331, "dopant_chemical_potential": -8.34141351, "eform": 4.648696570000032, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 4c6e33323666cf163481509aa30fbc13
username: fafb
key_value_pairs:
  {"name": "Sn2_Cs_ads2", "host": "Sn2", "dopant": "Cs", "site": "ads2", "depth": 6.909107489120067, "conv1": -0.00118491, "conv2": 0.00341501, "en1": -59.8733104, "en2": -59.86825765, "defecttype": "adsorbate", "extension_factor": 1.0073945765628427, "supercell": 331, "dopant_chemical_potential": -0.847900625, "eform": -1.3720917149999976, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: f64206636d42dc97caec9e5339595143
username: fafb
key_value_pairs:
  {"name": "Se4W2_Sb_ads1", "host": "W2Se4", "dopant": "Sb", "site": "ads1", "depth": 2.0862304785336434, "conv1": -0.00489911, "conv2": -0.000219227, "en1": -685.11422404, "en2": -685.12986513, "defecttype": "adsorbate", "extension_factor": 1.0147200037580133, "supercell": 441, "dopant_chemical_potential": -4.14761935, "eform": 2.8921683299999907, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 929d9833de78b13dd9f0a4d41c558f52
username: fafb
key_value_pairs:
  {"name": "Te4W2_Se_int0", "host": "W2Te4", "dopant": "Se", "site": "int0", "depth": 0.07392639880549796, "conv1": -1.36363, "conv2": -0.0208423, "en1": -286.36261736, "en2": -290.66269109, "defecttype": "interstitial", "extension_factor": 5.804879694482043, "supercell": 331, "dopant_chemical_potential": -3.5038482133333333, "eform": 65.22463094333332, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 23, "converged": false}


unique_id: 5573d91a654dc6b1917ec56c6b64d4e4
username: fafb
key_value_pairs:
  {"name": "Se4W2_Co_ads2", "host": "W2Se4", "dopant": "Co", "site": "ads2", "depth": 1.5876578815132583, "conv1": 0.029118, "conv2": -0.216139, "en1": -687.84534198, "en2": -688.21212645, "defecttype": "adsorbate", "extension_factor": 0.9595987745078488, "supercell": 441, "dopant_chemical_potential": -7.035318725, "eform": 2.697606384999947, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 2e0954ae8d252d9fce6392c5c62d7f6d
username: fafb
key_value_pairs:
  {"name": "Si2_P_ads2", "host": "Si2", "dopant": "P", "site": "ads2", "depth": -0.0021652924106708204, "conv1": -0.00563007, "conv2": -0.00262681, "en1": -85.17288409999999, "en2": -85.17965793, "defecttype": "interstitial", "extension_factor": 1.857654636568843, "supercell": 331, "dopant_chemical_potential": -5.37555892, "eform": 2.651060659999996, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: be5cc670dbe9d1e56e74102e7e1702d4
username: fafb
key_value_pairs:
  {"name": "Se2Zr_F_ads0", "host": "ZrSe2", "dopant": "F", "site": "ads0", "depth": 2.1306612767393505, "conv1": -0.00375599, "conv2": -0.00258039, "en1": -176.72978644, "en2": -176.81234235, "defecttype": "adsorbate", "extension_factor": 1.0025778144712336, "supercell": 331, "dopant_chemical_potential": -1.8299670325, "eform": -0.9303744275000064, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: ec4dcdfe0286e6f683ba771677016504
username: fafb
key_value_pairs:
  {"name": "Te4W2_Nd_ads2", "host": "W2Te4", "dopant": "Nd", "site": "ads2", "depth": 1.6635509500471461, "conv1": -0.00422953, "conv2": -0.000923365, "en1": -355.6226664, "en2": -355.77515447, "defecttype": "adsorbate", "extension_factor": 0.890028075191807, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: e21d00576634d87c020f5f03686e3d3d
username: fafb
key_value_pairs:
  {"name": "Se4W2_S_ads0", "host": "W2Se4", "dopant": "S", "site": "ads0", "depth": 2.0881328052011434, "conv1": -0.00221458, "conv2": -9.36157e-05, "en1": -686.41953028, "en2": -686.42576854, "defecttype": "adsorbate", "extension_factor": 0.9665372660964444, "supercell": 441, "dopant_chemical_potential": -3.50545684, "eform": 0.9541024099999396, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 5952dd7d27ccb94563b3789cd8388942
username: fafb
key_value_pairs:
  {"name": "Se4W2_N_int0", "host": "W2Se4", "dopant": "N", "site": "int0", "depth": -0.0306832856519269, "conv1": 0.4711689999999999, "conv2": 0.127542, "en1": -678.80323258, "en2": -679.33958169, "defecttype": "interstitial", "extension_factor": 1.0674951810738724, "supercell": 441, "dopant_chemical_potential": -8.34141351, "eform": 12.87624592999993, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: 68d14a498306c91254c8526f469b274a
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ba_int2", "host": "W2Se4", "dopant": "Ba", "site": "int2", "depth": 0.06956934447281521, "conv1": -0.0262555, "conv2": -0.0599150999999999, "en1": -639.94656211, "en2": -641.46146523, "defecttype": "interstitial", "extension_factor": 2.0434874334762574, "supercell": 441, "dopant_chemical_potential": -1.90654936, "eform": 44.31949823999993, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 20, "converged": true}


unique_id: 2f772aebd042199cb2716a20f7ca76d6
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ca_ads1", "host": "ZrSe2", "dopant": "Ca", "site": "ads1", "depth": 1.909436250852608, "conv1": 0.0334705, "conv2": -0.00499701, "en1": -177.49818389, "en2": -177.50451003, "defecttype": "adsorbate", "extension_factor": 0.8996577761376379, "supercell": 331, "dopant_chemical_potential": -1.9296010675, "eform": -1.522908072500018, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 34175d6179fb3af739394ee7d22bb7eb
username: fafb
key_value_pairs:
  {"name": "Si2_Sr_ads1", "host": "Si2", "dopant": "Sr", "site": "ads1", "depth": 6.571481643808324, "conv1": -0.00332733, "conv2": 0.00279262, "en1": -85.03613370000001, "en2": -84.97991749, "defecttype": "adsorbate", "extension_factor": 1.032466701410944, "supercell": 331, "dopant_chemical_potential": -1.6408387475, "eform": -0.8839190725000051, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: f822e6ef6ff5cb0d3086f7011d752bc9
username: fafb
key_value_pairs:
  {"name": "Te4W2_Pb_ads1", "host": "W2Te4", "dopant": "Pb", "site": "ads1", "depth": 2.10920858277102, "conv1": -1.53902, "conv2": 1.79587, "en1": -362.81624436, "en2": -360.13510342, "defecttype": "adsorbate", "extension_factor": 1.011942513667578, "supercell": 331, "dopant_chemical_potential": -3.554778985, "eform": -4.196850615000002, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": -1, "converged": false}


unique_id: ebd400df1d102bce0b7dd714e0dca879
username: fafb
key_value_pairs:
  {"name": "Sn2_Sc_int1", "host": "Sn2", "dopant": "Sc", "site": "int1", "depth": -0.0020191497482007987, "conv1": -0.0019952999999999, "conv2": -0.000146668, "en1": -65.28708812, "en2": -65.32292359, "defecttype": "interstitial", "extension_factor": 1.3601595429891826, "supercell": 331, "dopant_chemical_potential": -6.249091255, "eform": -1.4255670250000032, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: d411c08668c84514bc7bc39088f421f5
username: fafb
key_value_pairs:
  {"name": "Sn2_In_int1", "host": "Sn2", "dopant": "In", "site": "int1", "depth": 0.08935289861076115, "conv1": 0.727456, "conv2": 0.209668, "en1": -60.47326922, "en2": -61.80875719, "defecttype": "interstitial", "extension_factor": 1.4184797594461618, "supercell": 331, "dopant_chemical_potential": -2.5362335, "eform": -1.6242583800000023, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: 9c2889eef5e0f17ff81fb32bfefa2a98
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Sn_ads0", "host": "ZrSe2", "dopant": "Sn", "site": "ads0", "depth": 2.51861961249147, "conv1": -0.00305633, "conv2": -9.30933e-05, "en1": -176.29110588, "en2": -176.32701572, "defecttype": "adsorbate", "extension_factor": 0.9824642518900096, "supercell": 331, "dopant_chemical_potential": -3.846099155, "eform": 1.5710843249999966, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: f3ca7eb8ef83ecf3c2c8512d87b6f1db
username: fafb
key_value_pairs:
  {"name": "Si2_I_int1", "host": "Si2", "dopant": "I", "site": "int1", "depth": 0.020241943178298707, "conv1": -0.000427817, "conv2": -0.0254857, "en1": -77.33005006, "en2": -77.44297506, "defecttype": "interstitial", "extension_factor": 2.2485171983980563, "supercell": 331, "dopant_chemical_potential": -1.522929255, "eform": 6.535113865000006, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 25d4eb300899e4b089ea63f026fc6718
username: fafb
key_value_pairs:
  {"name": "Si2_Re_ads2", "host": "Si2", "dopant": "Re", "site": "ads2", "depth": 2.3053291199699277, "conv1": -0.0353241999999999, "conv2": -0.00984406, "en1": -92.70018981, "en2": -93.04099259, "defecttype": "adsorbate", "extension_factor": 0.9849699878678108, "supercell": 331, "dopant_chemical_potential": -12.42760037, "eform": 1.8417674499999992, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 72509eaa3e48cc2b837ec7a5871905f1
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ce_ads2", "host": "ZrSe2", "dopant": "Ce", "site": "ads2", "depth": 1.9693189641299975, "conv1": 0.262756, "conv2": 0.0744873, "en1": -181.20090698, "en2": -181.40315956, "defecttype": "adsorbate", "extension_factor": 0.9071951366686408, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 6aacc83a3bd65d152e2fdddeda64d9f3
username: fafb
key_value_pairs:
  {"name": "Se4W2_Gd_ads1", "host": "W2Se4", "dopant": "Gd", "site": "ads1", "depth": 1.9987862835818304, "conv1": -0.0071154, "conv2": -3.93584e-05, "en1": -686.29630737, "en2": -686.27702918, "defecttype": "adsorbate", "extension_factor": 0.8910335467758326, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: fe53c989ed84edbc74f6097d19b2b6d8
username: fafb
key_value_pairs:
  {"name": "Se4W2_Be_int1", "host": "W2Se4", "dopant": "Be", "site": "int1", "depth": 0.05434198237926874, "conv1": 0.0153767, "conv2": -0.00268362, "en1": -684.68315392, "en2": -684.69278658, "defecttype": "interstitial", "extension_factor": 1.0330154908151703, "supercell": 441, "dopant_chemical_potential": -3.758531975, "eform": 2.9401595050000138, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: bdbde47b9939b98881074223d0a42f88
username: fafb
key_value_pairs:
  {"name": "Sn2_Pt_ads1", "host": "Sn2", "dopant": "Pt", "site": "ads1", "depth": 2.1659609203112393, "conv1": -0.0001264379999999, "conv2": -0.03377, "en1": -63.32073563, "en2": -63.73940831, "defecttype": "adsorbate", "extension_factor": 0.8920406576256329, "supercell": 331, "dopant_chemical_potential": -6.1156370275, "eform": 0.0244940274999976, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: f9619b9110c83dc9ec1a312730094082
username: fafb
key_value_pairs:
  {"name": "Te4W2_Os_ads1", "host": "W2Te4", "dopant": "Os", "site": "ads1", "depth": 2.006565914691745, "conv1": -0.00450273, "conv2": -0.00256575, "en1": -356.21028647, "en2": -356.30316923, "defecttype": "adsorbate", "extension_factor": 0.9796134693394288, "supercell": 331, "dopant_chemical_potential": -11.25578988, "eform": 7.336094470000027, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 4, "converged": true}


unique_id: c66722abc70cb8aed15ef5c0b80d27c3
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ni_ads1", "host": "W2Se4", "dopant": "Ni", "site": "ads1", "depth": 1.611132821503948, "conv1": -0.00221337, "conv2": -0.0480515, "en1": -686.76955045, "en2": -686.77444597, "defecttype": "adsorbate", "extension_factor": 0.9228673433145932, "supercell": 441, "dopant_chemical_potential": -5.469610195, "eform": 2.569578334999987, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": true}


