# systems

unique_id: a2d64dc9465ba69d41dda4562b462015
username: fafb
key_value_pairs:
  {"name": "As2_W_ads1", "host": "As2", "dopant": "W", "site": "ads1", "depth": 3.519316653215482, "conv1": -0.0630621, "conv2": -0.16046, "en1": -86.30602698, "en2": -86.08898981, "defecttype": "adsorbate", "extension_factor": 0.917757414069998, "supercell": 331, "dopant_chemical_potential": -12.932701305, "eform": 6.465514875000002, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 866102c7befd2c4ef4dcfb1de43e8139
username: fafb
key_value_pairs:
  {"name": "As2_Tl_ads0", "host": "As2", "dopant": "Tl", "site": "ads0", "depth": 4.7499522296236, "conv1": -0.00245985, "conv2": 0.0191722, "en1": -80.97732944, "en2": -80.98720889, "defecttype": "adsorbate", "extension_factor": 1.0341300109601952, "supercell": 331, "dopant_chemical_potential": -2.229339995, "eform": 0.8639344849999979, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 2fbe17ee13c5d85faae20647b0969951
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Zn_int4", "host": "Bi2I6", "dopant": "Zn", "site": "int4", "depth": -0.0036110698924369943, "conv1": 0.7293029999999999, "conv2": 0.30582, "en1": -87.21905823, "en2": -87.26091355, "defecttype": "interstitial", "extension_factor": 1.032348876927938, "supercell": 221, "dopant_chemical_potential": -1.09682738, "eform": -2.7559535099999914, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 9825b9dc5ad8ff8c0b0d61c18bb7f4ed
username: fafb
key_value_pairs:
  {"name": "Bi2I6_I_int2", "host": "Bi2I6", "dopant": "I", "site": "int2", "depth": 0.9456642942063702, "conv1": 0.435544, "conv2": -0.0156193999999999, "en1": -85.48895583, "en2": -85.50360093, "defecttype": "interstitial", "extension_factor": 1.1308145432517716, "supercell": 221, "dopant_chemical_potential": -1.522929255, "eform": -0.5725390149999978, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: f5a82022e77aa268c051d99026b1ddd5
username: fafb
key_value_pairs:
  {"name": "As2_Na_ads0", "host": "As2", "dopant": "Na", "site": "ads0", "depth": 5.1814048507636645, "conv1": -0.00462081, "conv2": -0.0522043, "en1": -80.59598302, "en2": -80.72836368, "defecttype": "adsorbate", "extension_factor": 0.9898599949615968, "supercell": 331, "dopant_chemical_potential": -1.3120441066666666, "eform": 0.2054838066666684, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 9c598d47579a6114cdfc424fdd7c2fec
username: fafb
key_value_pairs:
  {"name": "As2_S_ads2", "host": "As2", "dopant": "S", "site": "ads2", "depth": 2.93708628989742, "conv1": -0.00283931, "conv2": -0.00219012, "en1": -82.98364685, "en2": -82.95686451, "defecttype": "adsorbate", "extension_factor": 1.3237408169161518, "supercell": 331, "dopant_chemical_potential": -3.50545684, "eform": 0.1703957100000002, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 3f6984ebe6c103c84dcae44abf7a1404
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Lu_ads0", "host": "Nb2CO2", "dopant": "Lu", "site": "ads0", "depth": 1.8248043907678937, "conv1": 0.00194236, "conv2": -6.95123e-05, "en1": -771.51380027, "en2": -771.51644321, "defecttype": "adsorbate", "extension_factor": 0.9481877909969344, "supercell": 441, "dopant_chemical_potential": -4.452474715, "eform": 0.6660321749999474, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 18455703ca7ce8e22d0da5e03e2aceba
username: fafb
key_value_pairs:
  {"name": "As2_Xe_int1", "host": "As2", "dopant": "Xe", "site": "int1", "depth": -0.0007837896744654108, "conv1": -0.00285832, "conv2": 6.17451e-05, "en1": -74.63089658, "en2": -68.98601303, "defecttype": "interstitial", "extension_factor": 1.8504712714393623, "supercell": 331, "dopant_chemical_potential": -0.04017684, "eform": 10.675967190000009, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 117ee969f63cf34ece17e7560bed8b32
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Os_int0", "host": "Bi2I6", "dopant": "Os", "site": "int0", "depth": -0.13025546058972456, "conv1": 0.567525, "conv2": -1.07523, "en1": -92.41954087, "en2": -92.08592581, "defecttype": "interstitial", "extension_factor": 1.2099249554294729, "supercell": 221, "dopant_chemical_potential": -11.25578988, "eform": 2.5779967300000006, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 4, "converged": false}


unique_id: 624b74f8d68a75285da3bafbf62a4e5a
username: fafb
key_value_pairs:
  {"name": "As2_Si_ads0", "host": "As2", "dopant": "Si", "site": "ads0", "depth": 4.132980395259189, "conv1": -0.00374445, "conv2": -0.000347478, "en1": -82.27681252, "en2": -82.41208738, "defecttype": "adsorbate", "extension_factor": 0.9741683578479952, "supercell": 331, "dopant_chemical_potential": -5.420370725, "eform": 2.630086725, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 605235f16e89941a7b13b22daa090f7e
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Mn_int3", "host": "Bi2I6", "dopant": "Mn", "site": "int3", "depth": 0.5034300008832787, "conv1": 0.7297020000000001, "conv2": -0.894392, "en1": -95.2476344, "en2": -95.72412876, "defecttype": "interstitial", "extension_factor": 1.0428547671463697, "supercell": 221, "dopant_chemical_potential": -8.9133661725, "eform": -3.4026299274999925, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 3, "converged": false}


unique_id: 573e0d15fd96ef642340d38339864d15
username: fafb
key_value_pairs:
  {"name": "CMo2O2_O_ads2", "host": "Mo2CO2", "dopant": "O", "site": "ads2", "depth": 0.6496868191677185, "conv1": -0.0063241, "conv2": -0.0006626669999999, "en1": -737.24841345, "en2": -737.2656463, "defecttype": "interstitial", "extension_factor": 1.1282455286324071, "supercell": 441, "dopant_chemical_potential": -4.953416425, "eform": -2.989799534999974, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: fa3da7a58c48b9ac27f91aeca61002df
username: fafb
key_value_pairs:
  {"name": "Bi2I6_P_ads1", "host": "Bi2I6", "dopant": "P", "site": "ads1", "depth": 0.8588330028300574, "conv1": -0.8027029999999999, "conv2": 0.1196079999999999, "en1": -89.81618694, "en2": -89.71056668, "defecttype": "interstitial", "extension_factor": 1.056626456280762, "supercell": 221, "dopant_chemical_potential": -5.37555892, "eform": -0.9268750999999932, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 6d4c523cc6e7f50c8f8f8230869bdf6d
username: fafb
key_value_pairs:
  {"name": "C2H2_C_ads2", "host": "C2H2", "dopant": "C", "site": "ads2", "depth": 0.4234479249674673, "conv1": -0.0978969, "conv2": -0.00647266, "en1": -410.97182426, "en2": -411.1479, "defecttype": "interstitial", "extension_factor": 1.4430037724037228, "supercell": 441, "dopant_chemical_potential": -9.2282470075, "eform": 7.201530707500025, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 8949e7da77d73a85b91b1536174aacb7
username: fafb
key_value_pairs:
  {"name": "C2H2_Si_ads1", "host": "C2H2", "dopant": "Si", "site": "ads1", "depth": 2.253553764507841, "conv1": -0.00837464, "conv2": -4.68164e-05, "en1": -410.13224205, "en2": -410.19541428, "defecttype": "adsorbate", "extension_factor": 1.4499196977115796, "supercell": 441, "dopant_chemical_potential": -5.420370725, "eform": 4.3461401449999935, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 4c12e61dab45acde4facb6fe31100780
username: fafb
key_value_pairs:
  {"name": "C2H2_La_int2", "host": "C2H2", "dopant": "La", "site": "int2", "depth": 2.0498680133846894, "conv1": 0.275266, "conv2": -0.0226057, "en1": -393.39785878, "en2": -397.2930197, "defecttype": "adsorbate", "extension_factor": 3.203276600771612, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: 14380e366ff5d46d6fd0701eb3677e79
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_La_int0", "host": "Ti2CO2", "dopant": "La", "site": "int0", "depth": 0.06839058523839846, "conv1": -0.0719426, "conv2": -0.000578698, "en1": -718.6342076000001, "en2": -718.82363115, "defecttype": "interstitial", "extension_factor": 1.4306207250152825, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: b4892c08de8869ec7dff46011178cf03
username: fafb
key_value_pairs:
  {"name": "C3Nb4_La_ads2", "host": "Nb4C3", "dopant": "La", "site": "ads2", "depth": 1.6610044298527415, "conv1": -0.00358838, "conv2": -6.978899999999999e-05, "en1": -1130.39697869, "en2": -1130.3943095, "defecttype": "adsorbate", "extension_factor": 0.9304516216712406, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 311dc03965d27df753c6dde0adb3e568
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Si_int1", "host": "Nb4C3", "dopant": "Si", "site": "int1", "depth": -0.8187026150728425, "conv1": 0.0538505, "conv2": -0.00545941, "en1": -1120.58612375, "en2": -1120.95141431, "defecttype": "interstitial", "extension_factor": 1.4998203265212628, "supercell": 441, "dopant_chemical_potential": -5.420370725, "eform": 9.66692379499989, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 1df75e6e9d71500d66f3cb96ba45232b
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Si_ads1", "host": "Mo2CO2", "dopant": "Si", "site": "ads1", "depth": 1.4977649896272633, "conv1": 0.0937075, "conv2": 0.0181187, "en1": -734.92433845, "en2": -735.00612962, "defecttype": "adsorbate", "extension_factor": 1.0115157043971683, "supercell": 441, "dopant_chemical_potential": -5.420370725, "eform": -0.2633285550000419, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: e06f7476f3d216568ace2c78f682a329
username: fafb
key_value_pairs:
  {"name": "C2H2_Xe_int0", "host": "C2H2", "dopant": "Xe", "site": "int0", "depth": -0.054071382301049464, "conv1": -1.66756, "conv2": -0.265944, "en1": -360.13698975, "en2": -381.70152204, "defecttype": "interstitial", "extension_factor": 1.6015591982763944, "supercell": 441, "dopant_chemical_potential": -0.04017684, "eform": 27.459838500000032, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 3229034243e4012232dd477ba46023fb
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Xe_int0", "host": "Mo2CO2", "dopant": "Xe", "site": "int0", "depth": 0.020725064626943495, "conv1": -0.130497, "conv2": 0.128684, "en1": -700.68822533, "en2": -702.2027321, "defecttype": "interstitial", "extension_factor": 4.653026381481356, "supercell": 441, "dopant_chemical_potential": -0.04017684, "eform": 27.159875079999928, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: a9490bfa4435269f3eac783265e6ba14
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Xe_ads0", "host": "Nb4C3", "dopant": "Xe", "site": "ads0", "depth": 1.8178124985595752, "conv1": -0.00369693, "conv2": -4.99912e-05, "en1": -1125.20729149, "en2": -1125.24118921, "defecttype": "adsorbate", "extension_factor": 1.0025482666650167, "supercell": 441, "dopant_chemical_potential": -0.04017684, "eform": -0.0030449899999931, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: aad12d207f195d1c24a364b83848b1ec
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Na_int1", "host": "Nb4C3", "dopant": "Na", "site": "int1", "depth": -0.6190361807249595, "conv1": -8.195739999999999, "conv2": -11.8528, "en1": -1132.13176247, "en2": -1139.62353107, "defecttype": "interstitial", "extension_factor": 1.2077308881689015, "supercell": 441, "dopant_chemical_potential": -1.3120441066666666, "eform": -13.113519583333323, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": -2, "converged": false}


unique_id: dd25c66dfd09b3e393054fd8a6134e23
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Na_ads1", "host": "Mo2CO2", "dopant": "Na", "site": "ads1", "depth": 1.811333884746197, "conv1": -0.511988, "conv2": -4.81086, "en1": -734.44590883, "en2": -742.30808444, "defecttype": "adsorbate", "extension_factor": 0.99883601043212, "supercell": 441, "dopant_chemical_potential": -1.3120441066666666, "eform": -11.673609993333368, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 83f031e550d60ccb69e4ebe54f271449
username: fafb
key_value_pairs:
  {"name": "C2H2_Na_ads1", "host": "C2H2", "dopant": "Na", "site": "ads1", "depth": 2.494259975601269, "conv1": 0.0266665, "conv2": -0.000331528, "en1": -409.33841822, "en2": -409.40859487, "defecttype": "adsorbate", "extension_factor": 1.1577101233920064, "supercell": 441, "dopant_chemical_potential": -1.3120441066666666, "eform": 1.0246329366666822, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 6659504678f89e0de5edb18e5eaa185a
username: fafb
key_value_pairs:
  {"name": "BiITe_Tm_int1", "host": "BiITe", "dopant": "Tm", "site": "int1", "depth": -0.060690030065334695, "conv1": 0.220765, "conv2": -0.438756, "en1": -95.86097703, "en2": -97.74874481, "defecttype": "interstitial", "extension_factor": 1.273932717170238, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: bfffaae3b503f3241e59b3c96d440e84
username: fafb
key_value_pairs:
  {"name": "As2_Sr_int1", "host": "As2", "dopant": "Sr", "site": "int1", "depth": 0.0024914520100200854, "conv1": 0.00188269, "conv2": -0.00531599, "en1": -76.85326671, "en2": -76.87120383, "defecttype": "interstitial", "extension_factor": 1.4040005858113076, "supercell": 331, "dopant_chemical_potential": -1.6408387475, "eform": 4.391438297500004, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: f9e75529e8a2acf6ed61cf500433f342
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Dy_ads0", "host": "Bi2I6", "dopant": "Dy", "site": "ads0", "depth": 2.3467450241711547, "conv1": -0.505554, "conv2": -0.272694, "en1": -89.58095981, "en2": -89.56336166, "defecttype": "adsorbate", "extension_factor": 0.9728884856140624, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: c3bf5b9620263f92af9cbe5ebacdbf09
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ir_int1", "host": "Nb2CO2", "dopant": "Ir", "site": "int1", "depth": -0.14365213299386168, "conv1": -0.149337, "conv2": -0.000664867, "en1": -761.96172254, "en2": -763.70232689, "defecttype": "interstitial", "extension_factor": 1.7220410798828296, "supercell": 441, "dopant_chemical_potential": -8.8569808225, "eform": 12.884654602499989, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": -2, "converged": false}


unique_id: 78dbfae422e41755ecdb9dec6884c1c1
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Sr_int0", "host": "Mo2CO2", "dopant": "Sr", "site": "int0", "depth": -0.21958479780944024, "conv1": -7.98744e-05, "conv2": 0.00449758, "en1": -715.47589956, "en2": -713.17379622, "defecttype": "interstitial", "extension_factor": 3.4068815482970507, "supercell": 441, "dopant_chemical_potential": -1.6408387475, "eform": 17.789472867499995, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": -5, "converged": true}


unique_id: 1359320a41b6276d0e83ca5cb9452bef
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Cl_ads2", "host": "Nb2CO2", "dopant": "Cl", "site": "ads2", "depth": 1.6848440052217173, "conv1": -0.00275111, "conv2": -4.47221e-05, "en1": -768.52760179, "en2": -768.52438655, "defecttype": "adsorbate", "extension_factor": 1.150251203924115, "supercell": 441, "dopant_chemical_potential": -1.84984151, "eform": 1.0554556299999502, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: ba19870b409742a86791c75164d0654d
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Sr_ads0", "host": "Nb4C3", "dopant": "Sr", "site": "ads0", "depth": 1.7720798453291806, "conv1": -0.0103623999999999, "conv2": -2.86083e-05, "en1": -1127.35087911, "en2": -1127.35220268, "defecttype": "adsorbate", "extension_factor": 0.9433429899590352, "supercell": 441, "dopant_chemical_potential": -1.6408387475, "eform": -0.5133965524999822, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: c495bf190900839d34186b884c0af623
username: fafb
key_value_pairs:
  {"name": "C2H2_Sr_int0", "host": "C2H2", "dopant": "Sr", "site": "int0", "depth": 0.04551774657901667, "conv1": 21.9889, "conv2": -6.880489999999999, "en1": -272.82710244, "en2": -308.87578307, "defecttype": "interstitial", "extension_factor": 21.871662837695645, "supercell": 441, "dopant_chemical_potential": -1.6408387475, "eform": 101.8862393775, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": false}


unique_id: 6f3db7cbee73d5f7b3868d55178f28d0
username: fafb
key_value_pairs:
  {"name": "CMo2O2_H_ads1", "host": "Mo2CO2", "dopant": "H", "site": "ads1", "depth": 1.1906232265560086, "conv1": -0.00295552, "conv2": 0.00845577, "en1": -730.91279164, "en2": -730.83752934, "defecttype": "adsorbate", "extension_factor": 1.0033593953636892, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": 1.8802673975000364, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: be42b071079e81806e6f5f1f0bc9f316
username: fafb
key_value_pairs:
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unique_id: 10a3a5cec934f6cfee97173fb54883cd
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unique_id: 55fbbd3e2bbaf45ccba6273941746437
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unique_id: f6c8db93b96983acd377411873bb01d1
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