# systems

unique_id: d9cecd340efc77a140da9ec9a6ef7269
username: fafb
key_value_pairs:
  {"name": "C2H2_Ce_ads1", "host": "C2H2", "dopant": "Ce", "site": "ads1", "depth": 2.506440798069519, "conv1": -0.00172284, "conv2": 0.0004705869999999, "en1": -410.40550457, "en2": -410.44571859, "defecttype": "adsorbate", "extension_factor": 1.0289148438845532, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: c9d642ff372852b63df116c87712bb97
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ce_ads1", "host": "Mo2CO2", "dopant": "Ce", "site": "ads1", "depth": 1.6692035457437344, "conv1": 0.0626692, "conv2": 1.2602799999999998, "en1": -737.95093734, "en2": -740.29900233, "defecttype": "adsorbate", "extension_factor": 0.9535132618508944, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: 72f265f58b88d56312588d34c53f9dc6
username: fafb
key_value_pairs:
  {"name": "BiITe_Ag_ads2", "host": "BiITe", "dopant": "Ag", "site": "ads2", "depth": 1.5769928199144285, "conv1": 0.287151, "conv2": -0.474751, "en1": -90.60563056, "en2": -91.56029536, "defecttype": "adsorbate", "extension_factor": 0.9931424948958006, "supercell": 331, "dopant_chemical_potential": -2.7174974175, "eform": -1.2771055824999975, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": false}


unique_id: 585c60b0f731d79a938c1e0ffd8f0e75
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Sn_ads1", "host": "Ti2CO2", "dopant": "Sn", "site": "ads1", "depth": 1.6590186689986424, "conv1": 0.000347115, "conv2": 0.000707885, "en1": -722.62022679, "en2": -722.64479599, "defecttype": "adsorbate", "extension_factor": 0.9642514425420432, "supercell": 441, "dopant_chemical_potential": -3.846099155, "eform": -172.853388305, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: b3f7e49a2671aa018f149f416c1554cb
username: fafb
key_value_pairs:
  {"name": "BiITe_Bi_ads1", "host": "BiITe", "dopant": "Bi", "site": "ads1", "depth": 0.0035495333246522, "conv1": -0.0169301, "conv2": -0.147832, "en1": -92.37463372, "en2": -92.64525803, "defecttype": "interstitial", "extension_factor": 0.9996986335413632, "supercell": 331, "dopant_chemical_potential": -3.8828783716666666, "eform": -1.1966872983333272, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 0, "converged": true}


unique_id: dcfc61f8f638afdfc6055e4f45f2f505
username: fafb
key_value_pairs:
  {"name": "Bi2I6_K_int1", "host": "Bi2I6", "dopant": "K", "site": "int1", "depth": 0.002202953894235054, "conv1": 0.96653, "conv2": -0.320096, "en1": -87.74532451, "en2": -88.1528001, "defecttype": "interstitial", "extension_factor": 1.1008269184593982, "supercell": 221, "dopant_chemical_potential": -1.04398594, "eform": -3.700681499999986, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: df6c2fadb87e2ec8e589a2c52968aad0
username: fafb
key_value_pairs:
  {"name": "C2H2_Y_int0", "host": "C2H2", "dopant": "Y", "site": "int0", "depth": 0.0013266729815288104, "conv1": -0.333156, "conv2": -0.158718, "en1": -399.53887149, "en2": -402.69633337, "defecttype": "interstitial", "extension_factor": 1.489414208482282, "supercell": 441, "dopant_chemical_potential": -6.42870606, "eform": 12.853556390000026, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: 7d2ac222617b9e3e8129b52aa3fab829
username: fafb
key_value_pairs:
  {"name": "Bi2I6_V_ads1", "host": "Bi2I6", "dopant": "V", "site": "ads1", "depth": 1.2481297558439612, "conv1": -0.6781050000000001, "conv2": -0.8530049999999999, "en1": -95.1212302, "en2": -94.53917642, "defecttype": "adsorbate", "extension_factor": 0.9549280212176824, "supercell": 221, "dopant_chemical_potential": -8.99443121, "eform": -2.1366125499999966, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 4b9f3175eaa77185200671a285ccc814
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_H_int1", "host": "Ti2CO2", "dopant": "H", "site": "int1", "depth": 0.32222230081320097, "conv1": -0.00273475, "conv2": -0.00647766, "en1": -721.488633, "en2": -721.44466815, "defecttype": "interstitial", "extension_factor": 1.0127142886841414, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": -172.10399322249995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: a7b0cfee7fc56058d89aa75ba196a52e
username: fafb
key_value_pairs:
  {"name": "As2_O_int1", "host": "As2", "dopant": "O", "site": "int1", "depth": -0.0062196726589967, "conv1": -0.00174446, "conv2": -5.85988e-05, "en1": -83.02329927, "en2": -83.02461994, "defecttype": "interstitial", "extension_factor": 1.0190026871251725, "supercell": 331, "dopant_chemical_potential": -4.953416425, "eform": 1.5505998650000097, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 7ce06375d0caeebdfeb219efedddaa5c
username: fafb
key_value_pairs:
  {"name": "C3Nb4_C_ads0", "host": "Nb4C3", "dopant": "C", "site": "ads0", "depth": 0.1198323496654841, "conv1": -0.00410142, "conv2": -3.98848e-05, "en1": -1131.18094716, "en2": -1131.17932875, "defecttype": "interstitial", "extension_factor": 0.9577596627441672, "supercell": 441, "dopant_chemical_potential": -9.2282470075, "eform": 3.246885637499941, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 1152b2e2587844ded9d933a39160a60c
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Mo_ads1", "host": "Ti2CO2", "dopant": "Mo", "site": "ads1", "depth": 2.068661965412933, "conv1": 0.0131976, "conv2": -0.0001916759999999, "en1": -724.16880802, "en2": -724.12688725, "defecttype": "adsorbate", "extension_factor": 1.1097144032868185, "supercell": 441, "dopant_chemical_potential": -10.90733766, "eform": -167.27424105999995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: 616e04f927d4a3656696983374f2bcb1
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Na_int3", "host": "Bi2I6", "dopant": "Na", "site": "int3", "depth": 0.5080999240880947, "conv1": -0.358255, "conv2": -0.0118449, "en1": -87.87291564, "en2": -88.19873924, "defecttype": "interstitial", "extension_factor": 1.0746036369362435, "supercell": 221, "dopant_chemical_potential": -1.3120441066666666, "eform": -3.478562473333321, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 7e43fc001bbaddad75866d9e5d7ff52d
username: fafb
key_value_pairs:
  {"name": "CMo2O2_N_ads1", "host": "Mo2CO2", "dopant": "N", "site": "ads1", "depth": 1.3609608767686776, "conv1": -0.162574, "conv2": 0.00758985, "en1": -734.91635195, "en2": -734.88607547, "defecttype": "adsorbate", "extension_factor": 1.0075899598265488, "supercell": 441, "dopant_chemical_potential": -8.34141351, "eform": 2.7777683799999457, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: b043a62306a0a4c575a7160c2ec95f98
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Xe_ads2", "host": "Bi2I6", "dopant": "Xe", "site": "ads2", "depth": 2.1029185304565297, "conv1": 0.0378115, "conv2": 0.000762942, "en1": -82.5632642, "en2": -82.98102475, "defecttype": "adsorbate", "extension_factor": 1.2476777533843362, "supercell": 221, "dopant_chemical_potential": -0.04017684, "eform": 0.4672847500000037, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": true}


unique_id: 34668a261cd1d3713fc6995d5c364a58
username: fafb
key_value_pairs:
  {"name": "CMo2O2_S_int1", "host": "Mo2CO2", "dopant": "S", "site": "int1", "depth": 0.023328123321251084, "conv1": 0.1174579999999999, "conv2": -0.0929415, "en1": -686.08875898, "en2": -691.73953638, "defecttype": "interstitial", "extension_factor": 13.447506779776749, "supercell": 441, "dopant_chemical_potential": -3.50545684, "eform": 41.08835079999998, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: 7f0126633c0bec709f7156cffba953e5
username: fafb
key_value_pairs:
  {"name": "Bi2I6_Si_int3", "host": "Bi2I6", "dopant": "Si", "site": "int3", "depth": 0.5077608933467226, "conv1": -0.0564812, "conv2": 0.4355449999999999, "en1": -90.96854165, "en2": -91.93927567, "defecttype": "interstitial", "extension_factor": 1.0556396777330244, "supercell": 221, "dopant_chemical_potential": -5.420370725, "eform": -3.1107722849999933, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": -1, "converged": false}


unique_id: 328b7c0c4f77304ea3f1d663b174e471
username: fafb
key_value_pairs:
  {"name": "Bi2I6_La_ads0", "host": "Bi2I6", "dopant": "La", "site": "ads0", "depth": 2.4978109586737656, "conv1": -0.262239, "conv2": 1.48601, "en1": -92.09378654, "en2": -92.57727355, "defecttype": "adsorbate", "extension_factor": 0.9694593950727942, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -83.40813266, "host_spacegroup": 162, "spin": 0, "converged": false}


unique_id: 5c6cdbdcc44b8b11fcf1d782559d54ad
username: fafb
key_value_pairs:
  {"name": "As2_Mn_ads0", "host": "As2", "dopant": "Mn", "site": "ads0", "depth": 4.734011257901117, "conv1": -0.00368937, "conv2": 0.000192321, "en1": -85.26026409, "en2": -85.26112761, "defecttype": "adsorbate", "extension_factor": 0.99308611073254, "supercell": 331, "dopant_chemical_potential": -8.9133661725, "eform": 3.2740419425, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 3390e760e89da478ef80e1eaa0acaee1
username: fafb
key_value_pairs:
  {"name": "BiITe_Er_int1", "host": "BiITe", "dopant": "Er", "site": "int1", "depth": -0.12178849580959666, "conv1": -0.0630696, "conv2": -0.0111852999999999, "en1": -90.8412202, "en2": -91.32205364, "defecttype": "interstitial", "extension_factor": 1.2510481295752105, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: 5aad34649dc96f81dd3f60f1a81bc996
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ge_ads2", "host": "Nb2CO2", "dopant": "Ge", "site": "ads2", "depth": 1.5979506115761917, "conv1": -11.4441, "conv2": 0.9853, "en1": -792.05009032, "en2": -786.92737837, "defecttype": "adsorbate", "extension_factor": 1.073161958860109, "supercell": 441, "dopant_chemical_potential": -4.507869405, "eform": -14.68950829500006, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": -1, "converged": false}


unique_id: 67980c80b736b5cb7cbd79804381e0b5
username: fafb
key_value_pairs:
  {"name": "As2_Ti_ads0", "host": "As2", "dopant": "Ti", "site": "ads0", "depth": 4.3882006810030365, "conv1": -0.0019473, "conv2": -0.0239912999999999, "en1": -83.70385411, "en2": -83.84418319, "defecttype": "adsorbate", "extension_factor": 0.9087778275345104, "supercell": 331, "dopant_chemical_potential": -7.834724325, "eform": 3.6123445150000073, "hostenergy": -79.62180338, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: dbc213fd7b7185c6b1977ccb60029a35
username: fafb
key_value_pairs:
  {"name": "CNb2O2_Ni_ads0", "host": "Nb2CO2", "dopant": "Ni", "site": "ads0", "depth": 1.75401968314124, "conv1": 0.00146472, "conv2": -0.00641982, "en1": -769.91316803, "en2": -769.91727009, "defecttype": "adsorbate", "extension_factor": 0.995456691257492, "supercell": 441, "dopant_chemical_potential": -5.469610195, "eform": 3.2823407749999927, "hostenergy": -767.73000067, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 4550b14ddb946dd895579f22c9b498cb
username: fafb
key_value_pairs:
  {"name": "BiITe_Re_ads0", "host": "BiITe", "dopant": "Re", "site": "ads0", "depth": 2.497110995475275, "conv1": -0.00390719, "conv2": -0.000508977, "en1": -91.75634664, "en2": -91.74812867, "defecttype": "adsorbate", "extension_factor": 0.997870409004149, "supercell": 331, "dopant_chemical_potential": -12.42760037, "eform": 8.24516406, "hostenergy": -87.56569236, "host_spacegroup": 156, "spin": 5, "converged": true}


unique_id: 4c830c0cdf3c191b091982449ff7e366
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ti_ads1", "host": "Mo2CO2", "dopant": "Ti", "site": "ads1", "depth": 1.4354542980211378, "conv1": -0.165474, "conv2": 0.475193, "en1": -737.67116849, "en2": -740.25457317, "defecttype": "adsorbate", "extension_factor": 0.9277306469624612, "supercell": 441, "dopant_chemical_potential": -7.834724325, "eform": -3.0974185049999754, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 1, "converged": false}


unique_id: dcdcd0e9b59b6dbea8a7447b6ebb365f
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ti_int1", "host": "Nb4C3", "dopant": "Ti", "site": "int1", "depth": -0.35912543298589866, "conv1": 0.0, "conv2": 0.0, "en1": 0.0, "en2": 0.0, "defecttype": "interstitial", "extension_factor": 1.3650178710798329, "supercell": 441, "dopant_chemical_potential": -7.834724325, "eform": 6.8851534949999165, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: c071dec97d566c5acf76b5c60d1868ca
username: fafb
key_value_pairs:
  {"name": "C2H2_Ti_ads1", "host": "C2H2", "dopant": "Ti", "site": "ads1", "depth": 2.0924087466253325, "conv1": -0.00266781, "conv2": -0.0078319999999999, "en1": -411.7206444, "en2": -411.74117481, "defecttype": "adsorbate", "extension_factor": 1.0452450928451062, "supercell": 441, "dopant_chemical_potential": -7.834724325, "eform": 5.214733214999999, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: aaea3beeeea6ae67e10786ce2374f978
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Mn_ads1", "host": "Mo2CO2", "dopant": "Mn", "site": "ads1", "depth": 1.5270868374536932, "conv1": -0.00513764, "conv2": 0.0151481, "en1": -737.31311018, "en2": -737.72480694, "defecttype": "adsorbate", "extension_factor": 0.9757786178651175, "supercell": 441, "dopant_chemical_potential": -8.9133661725, "eform": 0.5109895724999749, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 35e47697352e8e5e4027dabe3c9c47c6
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Ho_ads1", "host": "Nb4C3", "dopant": "Ho", "site": "ads1", "depth": 1.6466154518305347, "conv1": -0.00408332, "conv2": -0.00089743, "en1": -1129.29467502, "en2": -1129.29971889, "defecttype": "adsorbate", "extension_factor": 0.934504371488978, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 4574b4319fa9764dfdbdcc02d54ebc9c
username: fafb
key_value_pairs:
  {"name": "CMo2O2_Ho_int1", "host": "Mo2CO2", "dopant": "Ho", "site": "int1", "depth": 0.022784300916804393, "conv1": -0.1243069999999999, "conv2": -0.0367935999999999, "en1": -721.47598605, "en2": -722.31901013, "defecttype": "interstitial", "extension_factor": 1.5918820773232132, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -729.32243034, "host_spacegroup": 164, "spin": -3, "converged": false}


unique_id: 3b23ae1521b2ab2463f05d274a5230a9
username: fafb
key_value_pairs:
  {"name": "C3Nb4_Mn_int1", "host": "Nb4C3", "dopant": "Mn", "site": "int1", "depth": -0.6055771407066355, "conv1": 0.0363241, "conv2": -0.000380143, "en1": -1125.80126656, "en2": -1125.18697156, "defecttype": "interstitial", "extension_factor": 1.459105814999929, "supercell": 441, "dopant_chemical_potential": -8.9133661725, "eform": 8.924361992499836, "hostenergy": -1125.19796738, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 4798a95d0c3c134d7de3957a30971552
username: fafb
key_value_pairs:
  {"name": "C2H2_Ho_int1", "host": "C2H2", "dopant": "Ho", "site": "int1", "depth": -2.8838683153513576, "conv1": -0.250706, "conv2": -0.0848993, "en1": -386.08072604, "en2": -389.08555535, "defecttype": "adsorbate", "extension_factor": 3.0057557364959515, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: ad12181d012c5279939a5367c83d3c0e
username: fafb
key_value_pairs:
  {"name": "C2H2_Mn_ads1", "host": "C2H2", "dopant": "Mn", "site": "ads1", "depth": 2.268879706769487, "conv1": -0.0188541, "conv2": -0.00671287, "en1": -414.11432456, "en2": -414.23497218, "defecttype": "adsorbate", "extension_factor": 1.2430653837524783, "supercell": 441, "dopant_chemical_potential": -8.9133661725, "eform": 3.7995776925000175, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: ee1316151af49e1dc9dba77874b3653e
username: fafb
key_value_pairs:
  {"name": "C2H2_Os_ads2", "host": "C2H2", "dopant": "Os", "site": "ads2", "depth": 2.1796226576396123, "conv1": -0.0038944, "conv2": -0.000471795, "en1": -412.08520856, "en2": -412.12009774, "defecttype": "adsorbate", "extension_factor": 1.1739520428051649, "supercell": 441, "dopant_chemical_potential": -11.25578988, "eform": 8.256875840000014, "hostenergy": -409.1211837, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: 5f19cbf1493477616334ae0f61a9230b
username: fafb
key_value_pairs:
  {"name": "CO2Ti2_Os_ads0", "host": "Ti2CO2", "dopant": "Os", "site": "ads0", "depth": 1.799774807681597, "conv1": -0.00469767, "conv2": 3.54159e-05, "en1": -723.25020515, "en2": -723.26249223, "defecttype": "adsorbate", "extension_factor": 0.992582747651364, "supercell": 441, "dopant_chemical_potential": -11.25578988, "eform": -166.06139381999995, "hostenergy": -545.94530853, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: cfb3b9fac3c5bbcba5095b08bc1b1801
username: fafb
key_value_pairs:
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