# systems

unique_id: dc92fdb43245a68563530b36d5578d99
username: fafb
key_value_pairs:
  {"name": "I2Pb_Ca_int2", "host": "PbI2", "dopant": "Ca", "site": "int2", "depth": 0.5784379232978604, "conv1": -0.144376, "conv2": 0.103503, "en1": -81.71688758, "en2": -81.90982978, "defecttype": "interstitial", "extension_factor": 1.0549376630933778, "supercell": 331, "dopant_chemical_potential": -1.9296010675, "eform": -2.5062343824999997, "hostenergy": -77.47399433, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: e96229e3f1f6435f3e841f4e4fd9599d
username: fafb
key_value_pairs:
  {"name": "HfSe2_Cs_ads2", "host": "HfSe2", "dopant": "Cs", "site": "ads2", "depth": 2.7180653522447487, "conv1": -0.00216989, "conv2": 0.00293753, "en1": -188.84312251, "en2": -188.85087889, "defecttype": "adsorbate", "extension_factor": 0.9677631139192848, "supercell": 331, "dopant_chemical_potential": -0.847900625, "eform": -1.7947810849999768, "hostenergy": -186.20819718, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 29af9475fa8ce405ea713b982f07f128
username: fafb
key_value_pairs:
  {"name": "Ge2_S_ads1", "host": "Ge2", "dopant": "S", "site": "ads1", "depth": 4.062838897905542, "conv1": 0.059311, "conv2": 0.000125599, "en1": -73.065793, "en2": -73.06612184, "defecttype": "adsorbate", "extension_factor": 1.1036042403288426, "supercell": 331, "dopant_chemical_potential": -3.50545684, "eform": -1.6044212499999952, "hostenergy": -67.95624375, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 5b4db98111673436fe26b64faa0a117e
username: fafb
key_value_pairs:
  {"name": "Cr2I6_P_int1", "host": "Cr2I6", "dopant": "P", "site": "int1", "depth": 0.005209233338288298, "conv1": -0.0001543879999999, "conv2": -0.000113895, "en1": -129.34485305, "en2": -128.88484471, "defecttype": "interstitial", "extension_factor": 1.3272676268260812, "supercell": 221, "dopant_chemical_potential": -5.37555892, "eform": 2.980905939999996, "hostenergy": -126.49019173, "host_spacegroup": 162, "spin": 21, "converged": true}


unique_id: e07011001a6b5ebf62e42456204af1db
username: fafb
key_value_pairs:
  {"name": "Cr2I6_Cs_int0", "host": "Cr2I6", "dopant": "Cs", "site": "int0", "depth": 0.03272134851205101, "conv1": -0.0715736, "conv2": 0.0116189, "en1": -124.33536417, "en2": -125.37613519, "defecttype": "interstitial", "extension_factor": 2.598875438773306, "supercell": 221, "dopant_chemical_potential": -0.847900625, "eform": 1.961957165000007, "hostenergy": -126.49019173, "host_spacegroup": 162, "spin": 25, "converged": false}


unique_id: 1989608d88da8b4c506aa16357bd806e
username: fafb
key_value_pairs:
  {"name": "H2Ge2_Sc_ads0", "host": "Ge2H2", "dopant": "Sc", "site": "ads0", "depth": 2.1017901181923904, "conv1": -0.00100637, "conv2": -0.000988611, "en1": -137.79565455, "en2": -137.80089338, "defecttype": "adsorbate", "extension_factor": 0.9711121769157928, "supercell": 331, "dopant_chemical_potential": -6.249091255, "eform": 3.76783363500002, "hostenergy": -135.31963576, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 3da8e825e42bcb7dc860447ceade7a37
username: fafb
key_value_pairs:
  {"name": "CO2V2_Zn_int1", "host": "V2CO2", "dopant": "Zn", "site": "int1", "depth": -0.07733057011540458, "conv1": -369.018, "conv2": 12.6259, "en1": -429.29838257, "en2": -544.53578493, "defecttype": "interstitial", "extension_factor": 8.361243414981276, "supercell": 441, "dopant_chemical_potential": -1.09682738, "eform": 167.84035098, "hostenergy": -711.27930853, "host_spacegroup": 164, "spin": 7, "converged": false}


unique_id: f733613e08abc83c4a8e49be96ab83e2
username: fafb
key_value_pairs:
  {"name": "HfS2_Fe_ads1", "host": "HfS2", "dopant": "Fe", "site": "ads1", "depth": 1.5843854030908824, "conv1": -0.00355104, "conv2": -0.00242292, "en1": -210.87426524, "en2": -210.27191722, "defecttype": "adsorbate", "extension_factor": 0.8477973107728077, "supercell": 331, "dopant_chemical_potential": -8.24112909, "eform": 2.5658562199999846, "hostenergy": -204.59664435, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: b575099cd534b27ef5a46e52ba5d6c67
username: fafb
key_value_pairs:
  {"name": "H2Ge2_Au_ads1", "host": "Ge2H2", "dopant": "Au", "site": "ads1", "depth": 1.2082207027451075, "conv1": -0.00100568, "conv2": 0.000768853, "en1": -136.11296584, "en2": -136.10191938, "defecttype": "adsorbate", "extension_factor": 1.0264473848351765, "supercell": 331, "dopant_chemical_potential": -3.2074311425, "eform": 2.425147522500013, "hostenergy": -135.31963576, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: cfbf9db902c642a2bc3c92cbb71562e1
username: fafb
key_value_pairs:
  {"name": "Hf2Te6_O_ads1", "host": "Hf2Te6", "dopant": "O", "site": "ads1", "depth": 1.143334808741802, "conv1": -0.139472, "conv2": -0.0022191999999999, "en1": -395.3113019, "en2": -394.62087951, "defecttype": "adsorbate", "extension_factor": 1.0048778691560567, "supercell": 331, "dopant_chemical_potential": -4.953416425, "eform": 0.6046458849999681, "hostenergy": -390.27210897, "host_spacegroup": 59, "spin": 0, "converged": false}


unique_id: 4c6c3ce5b38b2fafa11ec4a1b6eae755
username: fafb
key_value_pairs:
  {"name": "Hf2Te6_Ru_int1", "host": "Hf2Te6", "dopant": "Ru", "site": "int1", "depth": 0.3748610838132886, "conv1": -0.00599443, "conv2": -0.00102231, "en1": -398.71584354, "en2": -398.7727033000001, "defecttype": "interstitial", "extension_factor": 1.1053929218155076, "supercell": 331, "dopant_chemical_potential": -9.241992205, "eform": 0.7413978749999881, "hostenergy": -390.27210897, "host_spacegroup": 59, "spin": 0, "converged": true}


unique_id: ea1b15e74fa44a3cb482d1e5187ea3d1
username: fafb
key_value_pairs:
  {"name": "H2Ge2_Pm_ads0", "host": "Ge2H2", "dopant": "Pm", "site": "ads0", "depth": 2.104601179917537, "conv1": -0.00436354, "conv2": -0.000661542, "en1": -136.08478873, "en2": -136.12843251, "defecttype": "adsorbate", "extension_factor": 0.9877699948444733, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -135.31963576, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 729ec6332249e3c6b5fc8c575d22cd54
username: fafb
key_value_pairs:
  {"name": "CO2V2_Sb_int0", "host": "V2CO2", "dopant": "Sb", "site": "int0", "depth": -0.007162256970402374, "conv1": -42.6546, "conv2": -2.70136, "en1": -561.59306729, "en2": -628.41971514, "defecttype": "adsorbate", "extension_factor": 6.200471284125827, "supercell": 441, "dopant_chemical_potential": -4.14761935, "eform": 87.00721273999999, "hostenergy": -711.27930853, "host_spacegroup": 164, "spin": 13, "converged": false}


unique_id: 56987f03ce544693ba25210acf74c01a
username: fafb
key_value_pairs:
  {"name": "Ge2_Ta_ads0", "host": "Ge2", "dopant": "Ta", "site": "ads0", "depth": 6.562441214509927, "conv1": 0.0325232, "conv2": 0.00358851, "en1": -73.98646600000001, "en2": -73.88462416, "defecttype": "adsorbate", "extension_factor": 0.9056871690495708, "supercell": 331, "dopant_chemical_potential": -11.81970551, "eform": 5.891325099999998, "hostenergy": -67.95624375, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 5dce3c1f2ca1717cbf2272a44e916158
username: fafb
key_value_pairs:
  {"name": "Ge2_Be_int1", "host": "Ge2", "dopant": "Be", "site": "int1", "depth": 0.0002388284649470098, "conv1": -0.0027546999999999, "conv2": 0.00020399, "en1": -70.28604174, "en2": -70.29736687, "defecttype": "interstitial", "extension_factor": 1.2415274207881124, "supercell": 331, "dopant_chemical_potential": -3.758531975, "eform": 1.417408854999994, "hostenergy": -67.95624375, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: d5954a581e1a9c9d7c73f0051f3fc96f
username: fafb
key_value_pairs:
  {"name": "Ge2_Gd_ads1", "host": "Ge2", "dopant": "Gd", "site": "ads1", "depth": 4.401367809335909, "conv1": 0.00862605, "conv2": -0.00391499, "en1": -72.50463994, "en2": -72.48229895, "defecttype": "adsorbate", "extension_factor": 0.8230996066259512, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -67.95624375, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 5c4cc2ae341d702f00933e0a197f6cc8
username: fafb
key_value_pairs:
  {"name": "I2Pb_Br_int1", "host": "PbI2", "dopant": "Br", "site": "int1", "depth": 0.028628985604866118, "conv1": 0.106563, "conv2": -0.119487, "en1": -76.73359649, "en2": -77.56231373, "defecttype": "interstitial", "extension_factor": 1.793504736130889, "supercell": 331, "dopant_chemical_potential": -1.64240752625, "eform": 1.5540881262499968, "hostenergy": -77.47399433, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: a78be38a4c902808cc326d554df9adaf
username: fafb
key_value_pairs:
  {"name": "H2Ge2_Tb_ads0", "host": "Ge2H2", "dopant": "Tb", "site": "ads0", "depth": 2.1643277854233154, "conv1": -0.00158398, "conv2": -0.00245788, "en1": -136.16386518, "en2": -136.16929946, "defecttype": "adsorbate", "extension_factor": 0.9741712644335324, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -135.31963576, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 312404781734c5aa045f900d75e88fbd
username: fafb
key_value_pairs:
  {"name": "H2Ge2_Zr_int1", "host": "Ge2H2", "dopant": "Zr", "site": "int1", "depth": 1.568349062011496, "conv1": -0.101649, "conv2": 0.00223004, "en1": -132.75370432, "en2": -133.21788698, "defecttype": "adsorbate", "extension_factor": 1.4160278488363192, "supercell": 331, "dopant_chemical_potential": -8.521698665, "eform": 10.623447445000007, "hostenergy": -135.31963576, "host_spacegroup": 164, "spin": 6, "converged": false}


unique_id: 17def8b3e4858c4f2de372b460e88fd6
username: fafb
key_value_pairs:
  {"name": "Hf2Te6_Ir_ads1", "host": "Hf2Te6", "dopant": "Ir", "site": "ads1", "depth": 1.3928810430329102, "conv1": -0.0100867, "conv2": 2.80547e-05, "en1": -395.3243843, "en2": -395.06369483, "defecttype": "adsorbate", "extension_factor": 0.9513343078149664, "supercell": 331, "dopant_chemical_potential": -8.8569808225, "eform": 4.065394962500003, "hostenergy": -390.27210897, "host_spacegroup": 59, "spin": 1, "converged": true}


unique_id: 56b3458383266b10087805a75f529042
username: fafb
key_value_pairs:
  {"name": "Hf2Te6_Ti_int4", "host": "Hf2Te6", "dopant": "Ti", "site": "int4", "depth": -0.30689868300365936, "conv1": -0.0139820999999999, "conv2": -0.00824332, "en1": -394.2353215, "en2": -394.34036055, "defecttype": "interstitial", "extension_factor": 1.0934121404888313, "supercell": 331, "dopant_chemical_potential": -7.834724325, "eform": 3.7664727449999615, "hostenergy": -390.27210897, "host_spacegroup": 59, "spin": 0, "converged": true}


unique_id: e231634f8cb5dc249b1c8eef63cf3e1b
username: fafb
key_value_pairs:
  {"name": "I2Pb_Pd_int0", "host": "PbI2", "dopant": "Pd", "site": "int0", "depth": 0.002236392007449091, "conv1": 0.271758, "conv2": 0.379191, "en1": -81.85732838, "en2": -81.95432004, "defecttype": "interstitial", "extension_factor": 1.1327922430234405, "supercell": 331, "dopant_chemical_potential": -5.223210975, "eform": 0.7428852649999973, "hostenergy": -77.47399433, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: e85ab540933897da4b937641c0a92d6c
username: fafb
key_value_pairs:
  {"name": "Cr2I6_Se_ads1", "host": "Cr2I6", "dopant": "Se", "site": "ads1", "depth": 1.2281382443948246, "conv1": -0.00468015, "conv2": -0.00162349, "en1": -127.60113497, "en2": -127.61878848, "defecttype": "adsorbate", "extension_factor": 0.993839320586298, "supercell": 221, "dopant_chemical_potential": -3.5038482133333333, "eform": 2.375251463333333, "hostenergy": -126.49019173, "host_spacegroup": 162, "spin": 26, "converged": true}


unique_id: 27a3504dd221e1baffae2b20c5121154
username: fafb
key_value_pairs:
  {"name": "Hf2Te6_N_int4", "host": "Hf2Te6", "dopant": "N", "site": "int4", "depth": -0.23377139609993514, "conv1": -0.0038187, "conv2": -0.00118188, "en1": -397.49513192, "en2": -397.52657074, "defecttype": "interstitial", "extension_factor": 1.1010770935112375, "supercell": 331, "dopant_chemical_potential": -8.34141351, "eform": 1.0869517399999662, "hostenergy": -390.27210897, "host_spacegroup": 59, "spin": 1, "converged": true}


unique_id: 863ad889da96de4bfd9495d3b005640d
username: fafb
key_value_pairs:
  {"name": "Hf2Te6_Mn_int4", "host": "Hf2Te6", "dopant": "Mn", "site": "int4", "depth": -0.32798151505740336, "conv1": -0.0063364, "conv2": 0.000138831, "en1": -397.99553594, "en2": -398.00339808, "defecttype": "interstitial", "extension_factor": 1.150315651790859, "supercell": 331, "dopant_chemical_potential": -8.9133661725, "eform": 1.1820770624999657, "hostenergy": -390.27210897, "host_spacegroup": 59, "spin": -3, "converged": true}


unique_id: afa153fe20ffbc28e8d6b1e7c89900c5
username: fafb
key_value_pairs:
  {"name": "HfS2_Ce_int0", "host": "HfS2", "dopant": "Ce", "site": "int0", "depth": -0.31786362302435944, "conv1": 0.0688228999999999, "conv2": 0.0600146999999999, "en1": -207.66980142, "en2": -208.96944565, "defecttype": "interstitial", "extension_factor": 1.476138676222578, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -204.59664435, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 3461ea2e0e14182b3ac5691b88d73fa8
username: fafb
key_value_pairs:
  {"name": "Ge2_Ni_ads1", "host": "Ge2", "dopant": "Ni", "site": "ads1", "depth": 3.202550263785735, "conv1": -0.00199334, "conv2": -0.00463545, "en1": -72.06298761, "en2": -72.04696192, "defecttype": "adsorbate", "extension_factor": 0.992463531017866, "supercell": 331, "dopant_chemical_potential": -5.469610195, "eform": 1.3788920249999972, "hostenergy": -67.95624375, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: c76c54f67248a834eb0d345ba9ee5c14
username: fafb
key_value_pairs:
  {"name": "I2Pb_Er_int0", "host": "PbI2", "dopant": "Er", "site": "int0", "depth": 0.0016227916976275286, "conv1": 0.0100132, "conv2": -0.00457541, "en1": -80.10411098, "en2": -80.67688513, "defecttype": "interstitial", "extension_factor": 1.2500319145999328, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -77.47399433, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 6992b3eb55988db89d62903870fc009c
username: fafb
key_value_pairs:
  {"name": "Hf2Te6_Cl_int2", "host": "Hf2Te6", "dopant": "Cl", "site": "int2", "depth": -0.3377709039884356, "conv1": 1.00044, "conv2": 0.106691, "en1": -384.1429951, "en2": -384.41557476, "defecttype": "interstitial", "extension_factor": 1.5250489129329934, "supercell": 331, "dopant_chemical_potential": -1.84984151, "eform": 7.70637571999995, "hostenergy": -390.27210897, "host_spacegroup": 59, "spin": 1, "converged": false}


unique_id: a99f07181e3635b2ee2ef9b119b02716
username: fafb
key_value_pairs:
  {"name": "Hf2Te6_N_ads0", "host": "Hf2Te6", "dopant": "N", "site": "ads0", "depth": 1.5417587046145722, "conv1": -0.00324536, "conv2": -2.33981e-05, "en1": -394.45343149, "en2": -394.48932631, "defecttype": "adsorbate", "extension_factor": 1.0084667532881182, "supercell": 331, "dopant_chemical_potential": -8.34141351, "eform": 4.124196169999953, "hostenergy": -390.27210897, "host_spacegroup": 59, "spin": 1, "converged": true}


unique_id: bbdd72b5003cabbd69ab713aa2289542
username: fafb
key_value_pairs:
  {"name": "Cr2I6_Te_ads0", "host": "Cr2I6", "dopant": "Te", "site": "ads0", "depth": 2.6516823977206867, "conv1": -0.00364805, "conv2": 5.48984e-05, "en1": -127.93870347, "en2": -127.95044562, "defecttype": "adsorbate", "extension_factor": 0.9791688326681244, "supercell": 221, "dopant_chemical_potential": -3.14365439, "eform": 1.68340050000001, "hostenergy": -126.49019173, "host_spacegroup": 162, "spin": 24, "converged": true}


unique_id: ac40083fe68fdc348f0e0fa28b8b0bea
username: fafb
key_value_pairs:
  {"name": "Ge2_Mg_ads2", "host": "Ge2", "dopant": "Mg", "site": "ads2", "depth": 4.033001678088121, "conv1": -0.000675525, "conv2": 0.00852323, "en1": -69.08926921, "en2": -69.10056589, "defecttype": "adsorbate", "extension_factor": 1.0161808752560209, "supercell": 331, "dopant_chemical_potential": -1.502700195, "eform": 0.3583780550000002, "hostenergy": -67.95624375, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: de54166ef3c5d89f30eb1ec312813b46
username: fafb
key_value_pairs:
  {"name": "HfS2_Sn_int2", "host": "HfS2", "dopant": "Sn", "site": "int2", "depth": 1.3627385694216263, "conv1": 0.051437, "conv2": -0.453539, "en1": -203.69029781, "en2": -204.68571939, "defecttype": "interstitial", "extension_factor": 1.118198211257758, "supercell": 331, "dopant_chemical_potential": -3.846099155, "eform": 3.757024114999989, "hostenergy": -204.59664435, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: d0d2adb7202e34f6c1c10c1a9b937bab
username: fafb
key_value_pairs:
  {"name": "I2Pb_Re_ads1", "host": "PbI2", "dopant": "Re", "site": "ads1", "depth": 1.7948143521830728, "conv1": -0.0242539, "conv2": -0.0396956, "en1": -82.50146662, "en2": -82.58463866, "defecttype": "adsorbate", "extension_factor": 0.9604483021483464, "supercell": 331, "dopant_chemical_potential": -12.42760037, "eform": 7.316956040000001, "hostenergy": -77.47399433, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 223f28cfc5ef267a5a52e118fdb89b5e
username: fafb
key_value_pairs:
  {"name": "CO2V2_Ag_int0", "host": "V2CO2", "dopant": "Ag", "site": "int0", "depth": -0.1061710703283099, "conv1": -0.0271825, "conv2": -0.0128001, "en1": -706.4396316000001, "en2": -706.60287937, "defecttype": "interstitial", "extension_factor": 1.4094552236857822, "supercell": 441, "dopant_chemical_potential": -2.7174974175, "eform": 7.3939265774999985, "hostenergy": -711.27930853, "host_spacegroup": 164, "spin": 9, "converged": true}


unique_id: ded55f46143e164c65d799e66fe2a2fd
username: fafb
key_value_pairs:
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unique_id: 832f744a2743a6ab70771dab40c89dbb
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unique_id: a8f5b50fc9a2d7d5afe779e9af295476
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unique_id: e36637d6b7338db942dee43d9f6df296
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unique_id: b78e41bdc1de272ccb971cd1e58178b9
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unique_id: ec776dfa9bba74c3d1df0858ecad2843
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unique_id: 5dc4d2d9f8fb62cc0d6f3b604cbf4ea3
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unique_id: f8676ab981b93e270873f60bf0935db7
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