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{
"id": "mp-1204520",
"created_at": "2022-09-04T14:44:07.503160Z",
"structure_string": "Ag4 B40 P8 H160 C60 N4 Cl8 O12\n1.0\n0.000000 -10.702975 0.000000\n-13.707783 0.000000 4.456944\n0.075357 0.000000 -22.678874\nAg B P H C N Cl O\n4 40 8 160 60 4 8 12\ndirect\n0.446037 0.145268 0.528341 Ag\n0.053963 0.645268 0.028341 Ag\n0.553963 0.854732 0.471659 Ag\n0.946037 0.354732 0.971659 Ag\n0.379977 0.428772 0.560884 B\n0.120023 0.928772 0.060884 B\n0.620023 0.571228 0.439116 B\n0.879977 0.071228 0.939116 B\n0.310763 0.548807 0.590947 B\n0.189237 0.048807 0.090947 B\n0.689237 0.451193 0.409053 B\n0.810763 0.951193 0.909053 B\n0.230069 0.456023 0.534420 B\n0.269931 0.956023 0.034420 B\n0.769931 0.543977 0.465580 B\n0.730069 0.043977 0.965580 B\n0.121674 0.401667 0.573181 B\n0.378326 0.901667 0.073181 B\n0.878326 0.598333 0.426819 B\n0.621674 0.098333 0.926819 B\n0.396102 0.500640 0.641262 B\n0.103898 0.000640 0.141262 B\n0.603898 0.499360 0.358738 B\n0.896102 0.999360 0.858738 B\n0.219202 0.348376 0.619218 B\n0.280798 0.848376 0.119218 B\n0.780798 0.651624 0.380782 B\n0.719202 0.151624 0.880782 B\n0.287048 0.446933 0.680434 B\n0.212952 0.946933 0.180434 B\n0.712952 0.553067 0.319566 B\n0.787048 0.053067 0.819566 B\n0.148157 0.530249 0.600708 B\n0.351843 0.030249 0.100708 B\n0.851843 0.469751 0.399292 B\n0.648157 0.969751 0.899292 B\n0.135867 0.461473 0.653664 B\n0.364133 0.961473 0.153664 B\n0.864133 0.538527 0.346336 B\n0.635867 0.038527 0.846336 B\n0.248126 0.557309 0.665288 B\n0.251874 0.057309 0.165288 B\n0.751874 0.442691 0.334712 B\n0.748126 0.942691 0.834712 B\n0.488362 0.285429 0.623382 P\n0.011638 0.785429 0.123382 P\n0.511638 0.714571 0.376618 P\n0.988362 0.214571 0.876618 P\n0.283378 0.230677 0.485013 P\n0.216622 0.730677 0.985013 P\n0.716622 0.769323 0.514987 P\n0.783378 0.269323 0.014987 P\n0.351859 0.273697 0.703354 H\n0.148141 0.773697 0.203354 H\n0.648141 0.726303 0.296646 H\n0.851859 0.226303 0.796646 H\n0.466631 0.410431 0.526644 H\n0.033369 0.910431 0.026644 H\n0.533369 0.589569 0.473356 H\n0.966631 0.089569 0.973356 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C\n0.852524 0.842017 0.133306 C\n0.352524 0.657983 0.366694 C\n0.147476 0.157983 0.866694 C\n0.334129 0.267132 0.415938 C\n0.165871 0.767132 0.915938 C\n0.665871 0.732868 0.584062 C\n0.834129 0.232868 0.084062 C\n0.515694 0.335188 0.756768 C\n0.984306 0.835188 0.256768 C\n0.484306 0.664812 0.243232 C\n0.015694 0.164812 0.743232 C\n0.127249 0.171294 0.464948 C\n0.372751 0.671294 0.964948 C\n0.872751 0.828706 0.535052 C\n0.627249 0.328706 0.035052 C\n0.061513 0.148189 0.518615 C\n0.438487 0.648189 0.018615 C\n0.938487 0.851811 0.481385 C\n0.561513 0.351811 0.981385 C\n0.740665 0.264124 0.639091 C\n0.759335 0.764124 0.139091 C\n0.259335 0.735876 0.360909 C\n0.240665 0.235876 0.860909 C\n0.428331 0.193219 0.376627 C\n0.071669 0.693219 0.876627 C\n0.571669 0.806781 0.623373 C\n0.928331 0.306781 0.123373 C\n0.229928 0.287016 0.375124 C\n0.270072 0.787016 0.875124 C\n0.770072 0.712984 0.624876 C\n0.729928 0.212984 0.124876 C\n0.482272 0.157548 0.695465 C\n0.017728 0.657548 0.195465 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O\n0.208133 0.355404 0.041546 O\n0.758811 0.991253 0.410504 O\n0.741189 0.491253 0.910504 O\n0.241189 0.008747 0.589496 O\n0.258811 0.508747 0.089496 O\n",
"nsites": 296,
"nelements": 8,
"elements": [
"Ag",
"B",
"P",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "Ag-B-C-Cl-H-N-O-P",
"density": 1.2616277681840589,
"density_atomic": 0.08905697575528816,
"volume": 3323.714930690577,
"volume_molar": 6.76212133740956,
"formula_full": "Ag4 B40 P8 H160 C60 N4 Cl8 O12",
"formula_reduced": "AgB10P2H40C15NCl2O3",
"formula_anonymous": "ABC2D2E3F10G15H40",
"energy": -1582.0178482499998,
"energy_per_atom": -5.344654892736486,
"energy_above_hull": null,
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"energy_uncorrected": -1573.77384825,
"band_gap": 2.0022,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.86e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.918000Z",
"spacegroup": 14
},
{
"id": "mp-1195399",
"created_at": "2022-09-04T14:44:07.505515Z",
"structure_string": "Hg4 Sb8 Xe20 F88\n1.0\n17.178923 0.000000 0.000000\n0.000000 9.085210 0.000000\n0.000000 3.527549 16.551328\nHg Sb Xe F\n4 8 20 88\ndirect\n0.121544 0.262453 0.253291 Hg\n0.621544 0.737547 0.246709 Hg\n0.878456 0.737547 0.746709 Hg\n0.378456 0.262453 0.753291 Hg\n0.236159 0.489624 0.025833 Sb\n0.736159 0.510376 0.474167 Sb\n0.763841 0.510376 0.974167 Sb\n0.263841 0.489624 0.525833 Sb\n0.894231 0.021860 0.296692 Sb\n0.394231 0.978140 0.203308 Sb\n0.105769 0.978140 0.703308 Sb\n0.605769 0.021860 0.796692 Sb\n0.352523 0.418132 0.267059 Xe\n0.852523 0.581868 0.232941 Xe\n0.647477 0.581868 0.732941 Xe\n0.147477 0.418132 0.767059 Xe\n0.022272 0.233975 0.039437 Xe\n0.522272 0.766025 0.460563 Xe\n0.977728 0.766025 0.960563 Xe\n0.477728 0.233975 0.539437 Xe\n0.252113 0.994709 0.435803 Xe\n0.752113 0.005291 0.064197 Xe\n0.747887 0.005291 0.564197 Xe\n0.247887 0.994709 0.935803 Xe\n0.999813 0.284851 0.464859 Xe\n0.499813 0.715149 0.035141 Xe\n0.000187 0.715149 0.535141 Xe\n0.500187 0.284851 0.964859 Xe\n0.129208 0.797453 0.215904 Xe\n0.629208 0.202547 0.284096 Xe\n0.870792 0.202547 0.784096 Xe\n0.370792 0.797453 0.715904 Xe\n0.242384 0.321057 0.305414 F\n0.742384 0.678943 0.194586 F\n0.757616 0.678943 0.694586 F\n0.257616 0.321057 0.805414 F\n0.116464 0.033417 0.192039 F\n0.616464 0.966583 0.307961 F\n0.883536 0.966583 0.807961 F\n0.383536 0.033417 0.692039 F\n0.089412 0.333972 0.375969 F\n0.589412 0.666028 0.124031 F\n0.910588 0.666028 0.624031 F\n0.410588 0.333972 0.875969 F\n0.012806 0.164905 0.932681 F\n0.512806 0.835095 0.567319 F\n0.987194 0.835095 0.067319 F\n0.487194 0.164905 0.432681 F\n0.343845 0.947921 0.514034 F\n0.843845 0.052079 0.985966 F\n0.656155 0.052079 0.485966 F\n0.156155 0.947921 0.014034 F\n0.992843 0.124115 0.305305 F\n0.492843 0.875885 0.194695 F\n0.007157 0.875885 0.694695 F\n0.507157 0.124115 0.805305 F\n0.260306 0.609523 0.922097 F\n0.760306 0.390477 0.577903 F\n0.739694 0.390477 0.077903 F\n0.239694 0.609523 0.422097 F\n0.460351 0.503262 0.233469 F\n0.960351 0.496738 0.266531 F\n0.539649 0.496738 0.766531 F\n0.039649 0.503262 0.733469 F\n0.205186 0.326270 0.976643 F\n0.705186 0.673730 0.523357 F\n0.794814 0.673730 0.023357 F\n0.294814 0.326270 0.476643 F\n0.915274 0.243335 0.550849 F\n0.415274 0.756665 0.949151 F\n0.084726 0.756665 0.449151 F\n0.584726 0.243335 0.050849 F\n0.033322 0.318107 0.148765 F\n0.533322 0.681893 0.351235 F\n0.966678 0.681893 0.851235 F\n0.466678 0.318107 0.648765 F\n0.797407 0.922765 0.287137 F\n0.297407 0.077235 0.212863 F\n0.202593 0.077235 0.712863 F\n0.702593 0.922765 0.787137 F\n0.879077 0.011161 0.410101 F\n0.379077 0.988839 0.089899 F\n0.120923 0.988839 0.589899 F\n0.620923 0.011161 0.910101 F\n0.158034 0.043555 0.352793 F\n0.658034 0.956445 0.147207 F\n0.841966 0.956445 0.647207 F\n0.341966 0.043555 0.852793 F\n0.140972 0.566562 0.235040 F\n0.640972 0.433438 0.264960 F\n0.859028 0.433438 0.764960 F\n0.359028 0.566562 0.735040 F\n0.207226 0.362975 0.130399 F\n0.707226 0.637025 0.369601 F\n0.792774 0.637025 0.869601 F\n0.292774 0.362975 0.630399 F\n0.947676 0.832435 0.320812 F\n0.447676 0.167565 0.179188 F\n0.052324 0.167565 0.679188 F\n0.552324 0.832435 0.820812 F\n0.913848 0.033175 0.183974 F\n0.413848 0.966825 0.316026 F\n0.086152 0.966825 0.816026 F\n0.586152 0.033175 0.683974 F\n0.339870 0.411275 0.041558 F\n0.839870 0.588725 0.458442 F\n0.660130 0.588725 0.958442 F\n0.160130 0.411275 0.541558 F\n0.131046 0.562656 0.015933 F\n0.631046 0.437344 0.484067 F\n0.868954 0.437344 0.984067 F\n0.368954 0.562656 0.515933 F\n0.842473 0.212406 0.272724 F\n0.342473 0.787594 0.227276 F\n0.157527 0.787594 0.727276 F\n0.657527 0.212406 0.772724 F\n0.264757 0.647754 0.079067 F\n0.764757 0.352246 0.420933 F\n0.735243 0.352246 0.920933 F\n0.235243 0.647754 0.579067 F\n",
"nsites": 120,
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"elements": [
"Hg",
"Sb",
"Xe",
"F"
],
"chemical_system": "F-Hg-Sb-Xe",
"density": 3.904554951642053,
"density_atomic": 0.046453399065265584,
"volume": 2583.234002562519,
"volume_molar": 12.963832316208075,
"formula_full": "Hg4 Sb8 Xe20 F88",
"formula_reduced": "HgSb2Xe5F22",
"formula_anonymous": "AB2C5D22",
"energy": -400.79914361,
"energy_per_atom": -3.3399928634166667,
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"energy_uncorrected": -360.14314361,
"band_gap": 2.2327000000000004,
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"structure_string": "Sm8 Co8 Sb24\n1.0\n6.183406 0.000000 0.000000\n0.000000 12.107378 0.000000\n0.000000 0.000000 12.597188\nSm Co Sb\n8 8 24\ndirect\n0.722414 0.250000 0.696456 Sm\n0.750000 0.000000 0.299958 Sm\n0.222414 0.250000 0.303544 Sm\n0.250000 0.000000 0.700042 Sm\n0.750000 0.500000 0.299958 Sm\n0.250000 0.500000 0.700042 Sm\n0.777586 0.750000 0.696456 Sm\n0.277586 0.750000 0.303544 Sm\n0.537460 0.636042 0.899972 Co\n0.537460 0.863958 0.899972 Co\n0.962540 0.136042 0.899972 Co\n0.037460 0.863958 0.100028 Co\n0.462540 0.136042 0.100028 Co\n0.962540 0.363958 0.899972 Co\n0.462540 0.363958 0.100028 Co\n0.037460 0.636042 0.100028 Co\n0.250000 0.000000 0.222822 Sb\n0.250000 0.500000 0.222822 Sb\n0.486265 0.124309 0.497165 Sb\n0.732618 0.250000 0.217347 Sb\n0.385186 0.750000 0.055780 Sb\n0.513735 0.624309 0.502835 Sb\n0.885186 0.750000 0.944220 Sb\n0.114814 0.250000 0.055780 Sb\n0.614814 0.250000 0.944220 Sb\n0.250000 0.500000 0.972180 Sb\n0.750000 0.500000 0.027820 Sb\n0.013735 0.875691 0.497165 Sb\n0.986265 0.375691 0.502835 Sb\n0.767382 0.750000 0.217347 Sb\n0.250000 0.000000 0.972180 Sb\n0.513735 0.875691 0.502835 Sb\n0.750000 0.000000 0.027820 Sb\n0.232618 0.250000 0.782653 Sb\n0.486265 0.375691 0.497165 Sb\n0.750000 0.000000 0.777178 Sb\n0.267382 0.750000 0.782653 Sb\n0.013735 0.624309 0.497165 Sb\n0.986265 0.124309 0.502835 Sb\n0.750000 0.500000 0.777178 Sb\n",
"nsites": 40,
"nelements": 3,
"elements": [
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],
"chemical_system": "Co-Sb-Sm",
"density": 8.093436626839962,
"density_atomic": 0.042413930061437406,
"volume": 943.0863855827371,
"volume_molar": 14.198497407047194,
"formula_full": "Sm8 Co8 Sb24",
"formula_reduced": "SmCoSb3",
"formula_anonymous": "ABC3",
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"energy_per_atom": -5.5203964679999995,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.20785872,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0066836,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.359000Z",
"spacegroup": 57
},
{
"id": "mp-776220",
"created_at": "2022-09-04T14:44:07.629424Z",
"structure_string": "Hf12 N12 O6\n1.0\n2.730441 4.751372 0.000000\n-2.730441 4.751372 0.000000\n0.000000 0.018191 14.612119\nHf N O\n12 12 6\ndirect\n0.996245 0.000249 0.642947 Hf\n0.000249 0.996245 0.142947 Hf\n0.676951 0.677782 0.809901 Hf\n0.678279 0.673916 0.524026 Hf\n0.677782 0.676951 0.309901 Hf\n0.673916 0.678279 0.024026 Hf\n0.326084 0.321721 0.975974 Hf\n0.322218 0.323049 0.690099 Hf\n0.321721 0.326084 0.475974 Hf\n0.323049 0.322218 0.190099 Hf\n0.999751 0.003755 0.857053 Hf\n0.003755 0.999751 0.357053 Hf\n0.003618 0.291607 0.751906 N\n0.291607 0.003618 0.251906 N\n0.368052 0.956023 0.917704 N\n0.956023 0.368052 0.417704 N\n0.338882 0.034532 0.584634 N\n0.034532 0.338882 0.084634 N\n0.965468 0.661118 0.915366 N\n0.661118 0.965468 0.415366 N\n0.043977 0.631948 0.582296 N\n0.631948 0.043977 0.082296 N\n0.708393 0.996382 0.748094 N\n0.996382 0.708393 0.248094 N\n0.665454 0.355652 0.918046 O\n0.355652 0.665454 0.418046 O\n0.644348 0.334546 0.581954 O\n0.334546 0.644348 0.081954 O\n0.311336 0.688664 0.750000 O\n0.688664 0.311336 0.250000 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Hf",
"N",
"O"
],
"chemical_system": "Hf-N-O",
"density": 10.537604532440335,
"density_atomic": 0.07912727833205453,
"volume": 379.13600255661737,
"volume_molar": 7.610701248598899,
"formula_full": "Hf12 N12 O6",
"formula_reduced": "Hf2N2O",
"formula_anonymous": "AB2C2",
"energy": -322.93419833,
"energy_per_atom": -10.764473277666667,
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"decomposes_to": null,
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"total_magnetization": 0.0014641,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.124000Z",
"spacegroup": 15
}
]
}