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{
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"structure_string": "Ca2 B16 H8 O30\n1.0\n8.407804 0.000000 0.000000\n0.000000 7.597709 0.000000\n0.000000 3.041001 9.350106\nCa B H O\n2 16 8 30\ndirect\n0.099955 0.107234 0.719410 Ca\n0.599955 0.892766 0.280590 Ca\n0.127645 0.587558 0.477229 B\n0.724114 0.125908 0.718362 B\n0.764026 0.033984 0.981308 B\n0.264026 0.966016 0.018692 B\n0.224114 0.874092 0.281638 B\n0.627645 0.412442 0.522771 B\n0.520986 0.615901 0.849357 B\n0.020986 0.384099 0.150643 B\n0.614752 0.403813 0.270598 B\n0.114752 0.596187 0.729402 B\n0.513856 0.915903 0.903795 B\n0.013856 0.084097 0.096205 B\n0.516308 0.910339 0.642647 B\n0.016308 0.089661 0.357353 B\n0.774213 0.014975 0.512568 B\n0.274213 0.985025 0.487432 B\n0.070950 0.625797 0.177057 H\n0.570950 0.374203 0.822943 H\n0.072084 0.671547 0.906241 H\n0.572084 0.328453 0.093759 H\n0.082701 0.366793 0.896461 H\n0.582701 0.633207 0.103539 H\n0.055246 0.368472 0.424931 H\n0.555246 0.631528 0.575069 H\n0.087551 0.014198 0.244334 O\n0.833313 0.080150 0.618490 O\n0.586190 0.275701 0.198847 O\n0.820799 0.109560 0.845053 O\n0.851832 0.014354 0.102185 O\n0.351832 0.985646 0.897815 O\n0.333313 0.919850 0.381510 O\n0.086190 0.724299 0.801153 O\n0.156186 0.687148 0.337155 O\n0.656186 0.312852 0.662845 O\n0.860961 0.004154 0.397716 O\n0.360961 0.995846 0.602284 O\n0.503503 0.706114 0.706215 O\n0.003503 0.293886 0.293785 O\n0.516221 0.710712 0.947336 O\n0.016221 0.289288 0.052664 O\n0.142510 0.668559 0.584556 O\n0.642510 0.331441 0.415444 O\n0.579933 0.594646 0.487511 O\n0.079933 0.405354 0.512489 O\n0.545875 0.427112 0.900568 O\n0.045875 0.572888 0.099432 O\n0.617977 0.592410 0.207032 O\n0.117977 0.407590 0.792968 O\n0.122768 0.056052 0.479572 O\n0.622768 0.943948 0.520428 O\n0.109506 0.027560 0.993225 O\n0.609506 0.972440 0.006775 O\n0.320799 0.890440 0.154947 O\n0.587551 0.985802 0.755666 O\n",
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{
"id": "mp-557366",
"created_at": "2022-09-04T14:42:16.111304Z",
"structure_string": "Na4 Cd4 H12 C12 O24\n1.0\n6.540262 0.000000 0.000000\n0.000000 7.376335 0.000000\n0.000000 0.000000 14.370642\nNa Cd H C O\n4 4 12 12 24\ndirect\n0.750000 0.500000 0.278998 Na\n0.250000 0.500000 0.221002 Na\n0.750000 0.500000 0.778998 Na\n0.250000 0.500000 0.721002 Na\n0.750000 0.000000 0.428428 Cd\n0.250000 0.000000 0.571572 Cd\n0.750000 0.000000 0.928428 Cd\n0.250000 0.000000 0.071572 Cd\n0.000000 0.950832 0.750000 H\n0.000000 0.049168 0.250000 H\n0.291990 0.331900 0.430233 H\n0.500000 0.950832 0.250000 H\n0.208010 0.668100 0.430233 H\n0.791990 0.331900 0.569767 H\n0.708010 0.668100 0.569767 H\n0.500000 0.049168 0.750000 H\n0.791990 0.668100 0.069767 H\n0.291990 0.668100 0.930233 H\n0.208010 0.331900 0.930233 H\n0.708010 0.331900 0.069767 H\n0.631870 0.704601 0.087012 C\n0.000000 0.101314 0.750000 C\n0.868130 0.295399 0.087012 C\n0.500000 0.898686 0.750000 C\n0.500000 0.101314 0.250000 C\n0.631870 0.295399 0.587012 C\n0.000000 0.898686 0.250000 C\n0.368130 0.295399 0.912988 C\n0.868130 0.704601 0.587012 C\n0.368130 0.704601 0.412988 C\n0.131870 0.295399 0.412988 C\n0.131870 0.704601 0.912988 C\n0.461475 0.385674 0.853167 O\n0.440820 0.157927 0.957813 O\n0.606151 0.182167 0.311456 O\n0.059180 0.157927 0.457813 O\n0.038525 0.614326 0.853167 O\n0.940820 0.842073 0.542187 O\n0.440820 0.842073 0.457813 O\n0.606151 0.817833 0.811456 O\n0.893849 0.182167 0.811456 O\n0.559180 0.842073 0.042187 O\n0.393849 0.817833 0.688544 O\n0.961475 0.614326 0.646833 O\n0.961475 0.385674 0.146833 O\n0.106151 0.817833 0.188544 O\n0.538525 0.385674 0.646833 O\n0.106151 0.182167 0.688544 O\n0.393849 0.182167 0.188544 O\n0.559180 0.157927 0.542187 O\n0.059180 0.842073 0.957813 O\n0.538525 0.614326 0.146833 O\n0.893849 0.817833 0.311456 O\n0.940820 0.157927 0.042187 O\n0.038525 0.385674 0.353167 O\n0.461475 0.614326 0.353167 O\n",
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"formula_full": "Na4 Cd4 H12 C12 O24",
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{
"id": "mp-1208828",
"created_at": "2022-09-04T14:42:15.840524Z",
"structure_string": "V8 Pb8 F40\n1.0\n-7.502199 7.502199 3.801322\n7.502199 -7.502199 3.801322\n7.502199 7.502199 -3.801322\nV Pb F\n8 8 40\ndirect\n0.712243 0.712243 0.000000 V\n0.314680 0.795467 0.152924 V\n0.642543 0.161755 0.847076 V\n0.795467 0.642543 0.480788 V\n0.161755 0.314680 0.519212 V\n0.221352 0.221352 0.000000 V\n0.973863 0.473863 0.500000 V\n0.473863 0.973863 0.500000 V\n0.045558 0.763879 0.826675 Pb\n0.937204 0.218883 0.173325 Pb\n0.763879 0.937204 0.718320 Pb\n0.218883 0.045558 0.281680 Pb\n0.248059 0.565712 0.837392 Pb\n0.728320 0.410667 0.162608 Pb\n0.565712 0.728320 0.317653 Pb\n0.410667 0.248059 0.682347 Pb\n0.085527 0.691597 0.189471 F\n0.502126 0.896056 0.810529 F\n0.691597 0.502126 0.606070 F\n0.896056 0.085527 0.393930 F\n0.723779 0.223779 0.500000 F\n0.223779 0.723779 0.500000 F\n0.466355 0.466355 0.000000 F\n0.193784 0.541275 0.130114 F\n0.411161 0.063670 0.869886 F\n0.541275 0.411161 0.347491 F\n0.063670 0.193784 0.652509 F\n0.209823 0.721477 0.963105 F\n0.758372 0.246718 0.036895 F\n0.721477 0.758372 0.511654 F\n0.246718 0.209823 0.488346 F\n0.767947 0.414405 0.863550 F\n0.550855 0.904397 0.136450 F\n0.414405 0.550855 0.646458 F\n0.904397 0.767947 0.353542 F\n0.968099 0.968099 0.000000 F\n0.041802 0.593660 0.683546 F\n0.910115 0.358257 0.316454 F\n0.593660 0.910115 0.551858 F\n0.358257 0.041802 0.448142 F\n0.092235 0.259901 0.922325 F\n0.337576 0.169910 0.077675 F\n0.259901 0.337576 0.167666 F\n0.169910 0.092235 0.832334 F\n0.428670 0.850811 0.334786 F\n0.516026 0.093884 0.665214 F\n0.850811 0.516026 0.422142 F\n0.093884 0.428670 0.577858 F\n0.841751 0.672736 0.082181 F\n0.590555 0.759571 0.917819 F\n0.672736 0.590555 0.830984 F\n0.759571 0.841751 0.169016 F\n0.853219 0.237754 0.802728 F\n0.435026 0.050491 0.197272 F\n0.237754 0.435026 0.384535 F\n0.050491 0.853219 0.615465 F\n",
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{
"id": "mp-722262",
"created_at": "2022-09-04T14:42:19.887963Z",
"structure_string": "Ca4 B12 H12 O28\n1.0\n8.196541 0.000000 0.000000\n0.000000 7.297728 0.000000\n0.000000 1.178077 8.393426\nCa B H O\n4 12 12 28\ndirect\n0.293707 0.074057 0.611989 Ca\n0.793707 0.925943 0.888011 Ca\n0.706293 0.925943 0.388011 Ca\n0.206293 0.074057 0.111989 Ca\n0.460918 0.311958 0.832782 B\n0.960918 0.688042 0.667218 B\n0.539082 0.688042 0.167218 B\n0.039082 0.311958 0.332782 B\n0.353708 0.779764 0.385581 B\n0.853708 0.220236 0.114419 B\n0.646292 0.220236 0.614419 B\n0.146292 0.779764 0.885581 B\n0.308331 0.486533 0.282175 B\n0.808331 0.513467 0.217825 B\n0.691669 0.513467 0.717825 B\n0.191669 0.486533 0.782175 B\n0.449630 0.352018 0.066660 H\n0.949630 0.647982 0.433340 H\n0.550370 0.647982 0.933340 H\n0.050370 0.352018 0.566660 H\n0.457226 0.687446 0.611246 H\n0.957226 0.312554 0.888754 H\n0.542774 0.312554 0.388754 H\n0.042774 0.687446 0.111246 H\n0.383513 0.866346 0.919309 H\n0.883513 0.133654 0.580691 H\n0.616487 0.133654 0.080691 H\n0.116487 0.866346 0.419309 H\n0.276448 0.923711 0.880254 O\n0.776448 0.076289 0.619746 O\n0.723552 0.076289 0.119746 O\n0.223552 0.923711 0.380254 O\n0.457487 0.831065 0.245420 O\n0.957487 0.168935 0.254580 O\n0.542513 0.168935 0.754580 O\n0.042513 0.831065 0.745420 O\n0.293759 0.342020 0.760235 O\n0.793759 0.657980 0.739765 O\n0.706241 0.657980 0.239765 O\n0.206241 0.342020 0.260235 O\n0.444744 0.244185 0.005247 O\n0.944744 0.755815 0.494753 O\n0.555256 0.755815 0.994753 O\n0.055256 0.244185 0.505247 O\n0.455297 0.799432 0.533908 O\n0.955297 0.200568 0.966092 O\n0.544703 0.200568 0.466092 O\n0.044703 0.799432 0.033908 O\n0.279022 0.599075 0.394528 O\n0.779022 0.400925 0.105472 O\n0.720978 0.400925 0.605472 O\n0.220978 0.599075 0.894528 O\n0.448273 0.509344 0.190133 O\n0.948273 0.490656 0.309867 O\n0.551727 0.490656 0.809867 O\n0.051727 0.509344 0.690133 O\n",
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{
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"structure_string": "Li8 Fe12 Bi4 O32\n1.0\n8.688468 0.000000 0.000000\n0.000000 8.688468 0.000000\n0.000000 0.000000 8.688468\nLi Fe Bi O\n8 12 4 32\ndirect\n0.501135 0.501135 0.501135 Li\n0.748865 0.748865 0.748865 Li\n0.751135 0.251135 0.248865 Li\n0.998865 0.498865 0.001135 Li\n0.001135 0.998865 0.498865 Li\n0.248865 0.751135 0.251135 Li\n0.251135 0.248865 0.751135 Li\n0.498865 0.001135 0.998865 Li\n0.610772 0.639228 0.125000 Fe\n0.625000 0.889228 0.360772 Fe\n0.639228 0.125000 0.610772 Fe\n0.860772 0.875000 0.110772 Fe\n0.875000 0.110772 0.860772 Fe\n0.889228 0.360772 0.625000 Fe\n0.110772 0.860772 0.875000 Fe\n0.125000 0.610772 0.639228 Fe\n0.139228 0.375000 0.389228 Fe\n0.360772 0.625000 0.889228 Fe\n0.375000 0.389228 0.139228 Fe\n0.389228 0.139228 0.375000 Fe\n0.625000 0.375000 0.875000 Bi\n0.875000 0.625000 0.375000 Bi\n0.125000 0.125000 0.125000 Bi\n0.375000 0.875000 0.625000 Bi\n0.604938 0.621962 0.887732 O\n0.612268 0.395062 0.121962 O\n0.619045 0.119045 0.380955 O\n0.628038 0.645062 0.362268 O\n0.621962 0.887732 0.604938 O\n0.630955 0.869045 0.130955 O\n0.637732 0.128038 0.854938 O\n0.645062 0.362268 0.628038 O\n0.854938 0.637732 0.128038 O\n0.862268 0.871962 0.354938 O\n0.869045 0.130955 0.630955 O\n0.878038 0.112268 0.104938 O\n0.871962 0.354938 0.862268 O\n0.880955 0.880955 0.880955 O\n0.887732 0.604938 0.621962 O\n0.895062 0.378038 0.387732 O\n0.104938 0.878038 0.112268 O\n0.112268 0.104938 0.878038 O\n0.119045 0.380955 0.619045 O\n0.128038 0.854938 0.637732 O\n0.121962 0.612268 0.395062 O\n0.130955 0.630955 0.869045 O\n0.137732 0.371962 0.145062 O\n0.145062 0.137732 0.371962 O\n0.354938 0.862268 0.871962 O\n0.362268 0.628038 0.645062 O\n0.369045 0.369045 0.369045 O\n0.378038 0.387732 0.895062 O\n0.371962 0.145062 0.137732 O\n0.380955 0.619045 0.119045 O\n0.387732 0.895062 0.378038 O\n0.395062 0.121962 0.612268 O\n",
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{
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"volume_molar": 8.558134403503947,
"formula_full": "Cu12 Mo8 O36",
"formula_reduced": "Cu3Mo2O9",
"formula_anonymous": "A2B3C9",
"energy": -396.81436855,
"energy_per_atom": -7.085970866964286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.46636855,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0732411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.549000Z",
"spacegroup": 33
},
{
"id": "mp-30039",
"created_at": "2022-09-04T14:40:40.390410Z",
"structure_string": "Na16 Al16 Sb24\n1.0\n7.302019 0.000000 0.000000\n0.000000 14.226669 0.000000\n0.000000 0.071681 15.551995\nNa Al Sb\n16 16 24\ndirect\n0.932171 0.560745 0.902579 Na\n0.567829 0.560745 0.402579 Na\n0.067829 0.439255 0.097421 Na\n0.432171 0.439255 0.597421 Na\n0.957954 0.079129 0.612679 Na\n0.457954 0.920871 0.887321 Na\n0.042046 0.920871 0.387321 Na\n0.542046 0.079129 0.112679 Na\n0.933053 0.351280 0.521222 Na\n0.433053 0.648720 0.978778 Na\n0.066947 0.648720 0.478778 Na\n0.566947 0.351280 0.021222 Na\n0.544894 0.864948 0.488075 Na\n0.044894 0.135052 0.011925 Na\n0.455106 0.135052 0.511925 Na\n0.955106 0.864948 0.988075 Na\n0.289639 0.312815 0.838488 Al\n0.229667 0.591987 0.238427 Al\n0.270333 0.591987 0.738427 Al\n0.770333 0.408013 0.761573 Al\n0.735318 0.188199 0.331257 Al\n0.235318 0.811801 0.168743 Al\n0.264682 0.811801 0.668743 Al\n0.764682 0.188199 0.831257 Al\n0.707781 0.905122 0.228688 Al\n0.207781 0.094878 0.271312 Al\n0.292219 0.094878 0.771312 Al\n0.792219 0.905122 0.728688 Al\n0.789639 0.687185 0.661512 Al\n0.210361 0.312815 0.338488 Al\n0.710361 0.687185 0.161512 Al\n0.729667 0.408013 0.261573 Al\n0.452963 0.157837 0.918655 Sb\n0.469251 0.971354 0.668318 Sb\n0.030749 0.971354 0.168318 Sb\n0.530749 0.028646 0.331682 Sb\n0.969251 0.028646 0.831682 Sb\n0.952963 0.842163 0.581345 Sb\n0.547037 0.842163 0.081345 Sb\n0.047037 0.157837 0.418655 Sb\n0.951662 0.337652 0.903509 Sb\n0.451662 0.662348 0.596491 Sb\n0.048338 0.662348 0.096491 Sb\n0.548338 0.337652 0.403509 Sb\n0.826092 0.249923 0.169381 Sb\n0.326092 0.750077 0.330619 Sb\n0.173908 0.750077 0.830619 Sb\n0.673908 0.249923 0.669381 Sb\n0.474155 0.478993 0.843432 Sb\n0.974155 0.521007 0.656568 Sb\n0.525845 0.521007 0.156568 Sb\n0.025845 0.478993 0.343432 Sb\n0.227334 0.253479 0.173348 Sb\n0.727334 0.746521 0.326652 Sb\n0.772666 0.746521 0.826652 Sb\n0.272666 0.253479 0.673348 Sb\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Na",
"Al",
"Sb"
],
"chemical_system": "Al-Na-Sb",
"density": 3.8253185757736983,
"density_atomic": 0.034662168819621496,
"volume": 1615.5942316079086,
"volume_molar": 17.37381406033369,
"formula_full": "Na16 Al16 Sb24",
"formula_reduced": "Na2Al2Sb3",
"formula_anonymous": "A2B2C3",
"energy": -200.75090578,
"energy_per_atom": -3.584837603214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.14290578,
"band_gap": 0.7215999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029905,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.686000Z",
"spacegroup": 14
}
]
}