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{
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"results": [
{
"id": "mp-866832",
"created_at": "2022-09-04T14:45:37.167162Z",
"structure_string": "Ca8 Sn4 S16\n1.0\n7.274934 0.000000 0.000000\n0.000000 8.291374 0.000000\n0.000000 0.000000 12.396112\nCa Sn S\n8 4 16\ndirect\n0.250000 0.439014 0.827868 Ca\n0.250000 0.939014 0.672132 Ca\n0.750000 0.560986 0.172132 Ca\n0.750000 0.060986 0.327868 Ca\n0.250000 0.096301 0.038695 Ca\n0.250000 0.596301 0.461305 Ca\n0.750000 0.903699 0.961305 Ca\n0.750000 0.403699 0.538695 Ca\n0.250000 0.204465 0.438564 Sn\n0.250000 0.704465 0.061436 Sn\n0.750000 0.795535 0.561436 Sn\n0.750000 0.295535 0.938564 Sn\n0.494260 0.146843 0.863908 S\n0.005740 0.646843 0.636092 S\n0.994260 0.853157 0.136092 S\n0.505740 0.353157 0.363908 S\n0.505740 0.853157 0.136092 S\n0.994260 0.353157 0.363908 S\n0.005740 0.146843 0.863908 S\n0.494260 0.646843 0.636092 S\n0.250000 0.422339 0.065944 S\n0.250000 0.922339 0.434056 S\n0.750000 0.577661 0.934056 S\n0.750000 0.077661 0.565944 S\n0.250000 0.273945 0.626293 S\n0.250000 0.773945 0.873707 S\n0.750000 0.726055 0.373707 S\n0.750000 0.226055 0.126293 S\n",
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"elements": [
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],
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"volume": 747.7235418352865,
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"formula_full": "Ca8 Sn4 S16",
"formula_reduced": "Ca2SnS4",
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"spacegroup": 62
},
{
"id": "mp-1195110",
"created_at": "2022-09-04T14:45:37.217772Z",
"structure_string": "Na2 Fe2 H44 C20 N4 O24\n1.0\n-8.404198 0.033126 0.038591\n0.025931 -9.411327 0.243626\n0.029257 0.854844 12.717646\nNa Fe H C N O\n2 2 44 20 4 24\ndirect\n0.768882 0.745512 0.752808 Na\n0.231118 0.254488 0.247192 Na\n0.265884 0.255805 0.747055 Fe\n0.734116 0.744195 0.252945 Fe\n0.916527 0.187207 0.985953 H\n0.083473 0.812793 0.014047 H\n0.755151 0.127353 0.912621 H\n0.244849 0.872647 0.087379 H\n0.792605 0.187174 0.389787 H\n0.207395 0.812826 0.610213 H\n0.598704 0.215282 0.434188 H\n0.401296 0.784718 0.565812 H\n0.805151 0.378329 0.889583 H\n0.194849 0.621671 0.110417 H\n0.621238 0.350668 0.956936 H\n0.378762 0.649332 0.043064 H\n0.792947 0.407951 0.029611 H\n0.207053 0.592049 0.970389 H\n0.244504 0.975850 0.918749 H\n0.755496 0.024150 0.081251 H\n0.409369 0.857339 0.931140 H\n0.590631 0.142661 0.068860 H\n0.238749 0.801287 0.857400 H\n0.761251 0.198713 0.142600 H\n0.328249 0.564471 0.482682 H\n0.671751 0.435529 0.517318 H\n0.286423 0.568275 0.620917 H\n0.713577 0.431725 0.379083 H\n0.128672 0.586977 0.528431 H\n0.871328 0.413023 0.471569 H\n0.690970 0.215933 0.612855 H\n0.309030 0.784067 0.387145 H\n0.731377 0.051225 0.543355 H\n0.268623 0.948775 0.456645 H\n0.887811 0.180450 0.565691 H\n0.112189 0.819550 0.434309 H\n0.314836 0.304622 0.985530 H\n0.685164 0.695378 0.014470 H\n0.964216 0.059975 0.754646 H\n0.035784 0.940025 0.245354 H\n0.055484 0.490220 0.807010 H\n0.944516 0.509780 0.192990 H\n0.565043 0.433403 0.730247 H\n0.434957 0.566597 0.269753 H\n0.480639 0.000300 0.710391 H\n0.519361 0.999700 0.289609 H\n0.186150 0.234641 0.519483 H\n0.813850 0.765359 0.480517 H\n0.193039 0.259378 0.978332 C\n0.806961 0.740622 0.021668 C\n0.056623 0.995596 0.713169 C\n0.943377 0.004404 0.286831 C\n0.002279 0.454497 0.730724 C\n0.997721 0.545503 0.269276 C\n0.484730 0.502991 0.778460 C\n0.515270 0.497009 0.221540 C\n0.537705 0.058594 0.777770 C\n0.462295 0.941406 0.222230 C\n0.318130 0.240389 0.517373 C\n0.681870 0.759611 0.482627 C\n0.750578 0.342772 0.962163 C\n0.249422 0.657228 0.037837 C\n0.279922 0.865021 0.925800 C\n0.720078 0.134979 0.074200 C\n0.253629 0.610940 0.545467 C\n0.746371 0.389060 0.454533 C\n0.760975 0.164716 0.549682 C\n0.239025 0.835284 0.450318 C\n0.793103 0.191730 0.977910 N\n0.206897 0.808270 0.022090 N\n0.720728 0.232414 0.449653 N\n0.279272 0.767586 0.550347 N\n0.345213 0.449811 0.797718 O\n0.654787 0.550189 0.202282 O\n0.141830 0.231779 0.884195 O\n0.858170 0.768221 0.115805 O\n0.387599 0.263622 0.606332 O\n0.612401 0.736378 0.393668 O\n0.070345 0.344817 0.684873 O\n0.929655 0.655183 0.315127 O\n0.191809 0.056403 0.697217 O\n0.808191 0.943597 0.302783 O\n0.465393 0.170429 0.813633 O\n0.534607 0.829572 0.186367 O\n0.886797 0.519075 0.695322 O\n0.113203 0.480925 0.304678 O\n0.665311 0.012333 0.813908 O\n0.334689 0.987667 0.186092 O\n0.025449 0.869578 0.684435 O\n0.974551 0.130422 0.315565 O\n0.530725 0.623416 0.809565 O\n0.469275 0.376584 0.190435 O\n0.387792 0.224495 0.430526 O\n0.612208 0.775505 0.569474 O\n0.113170 0.237770 0.059098 O\n0.886830 0.762230 0.940902 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
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"Fe",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-H-N-Na-O",
"density": 1.4538821852755583,
"density_atomic": 0.09527127951922354,
"volume": 1007.648899904083,
"volume_molar": 6.321045324876602,
"formula_full": "Na2 Fe2 H44 C20 N4 O24",
"formula_reduced": "NaFeH22C10(NO6)2",
"formula_anonymous": "ABC2D10E12F22",
"energy": -587.9263495099999,
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"energy_above_hull": null,
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"energy_uncorrected": -565.48234951,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.836000Z",
"spacegroup": 2
},
{
"id": "mp-542085",
"created_at": "2022-09-04T14:45:54.918159Z",
"structure_string": "Sr8 Ge4 O16\n1.0\n7.294689 0.000000 0.000000\n0.000000 5.918281 0.000000\n0.000000 5.130876 10.022510\nSr Ge O\n8 4 16\ndirect\n0.345252 0.298300 0.430984 Sr\n0.845252 0.701700 0.069016 Sr\n0.654748 0.701700 0.569016 Sr\n0.154748 0.298300 0.930984 Sr\n0.994891 0.020311 0.700340 Sr\n0.494891 0.979689 0.799660 Sr\n0.005109 0.979689 0.299660 Sr\n0.505109 0.020311 0.200340 Sr\n0.783869 0.348739 0.415984 Ge\n0.283869 0.651261 0.084016 Ge\n0.216131 0.651261 0.584016 Ge\n0.716131 0.348739 0.915984 Ge\n0.017808 0.274396 0.443009 O\n0.517808 0.725604 0.056991 O\n0.982192 0.725604 0.556991 O\n0.482192 0.274396 0.943009 O\n0.665964 0.270610 0.570487 O\n0.165964 0.729390 0.929513 O\n0.334036 0.729390 0.429513 O\n0.834036 0.270610 0.070487 O\n0.674106 0.143438 0.360053 O\n0.174106 0.856562 0.139947 O\n0.325894 0.856562 0.639947 O\n0.825894 0.143438 0.860053 O\n0.752100 0.675349 0.303186 O\n0.252100 0.324651 0.196814 O\n0.247900 0.324651 0.696814 O\n0.747900 0.675349 0.803186 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Ge",
"O"
],
"chemical_system": "Ge-O-Sr",
"density": 4.787562002364555,
"density_atomic": 0.0647111578382071,
"volume": 432.69199525074936,
"volume_molar": 9.306186075447371,
"formula_full": "Sr8 Ge4 O16",
"formula_reduced": "Sr2GeO4",
"formula_anonymous": "AB2C4",
"energy": -192.71337097,
"energy_per_atom": -6.882620391785714,
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"updated_at": "2021-11-28T01:37:14.128000Z",
"spacegroup": 14
},
{
"id": "mp-1245982",
"created_at": "2022-09-04T14:45:37.081464Z",
"structure_string": "Y4 Al2 N6\n1.0\n6.436216 0.092663 0.000000\n-3.138402 5.435256 0.000000\n0.000000 0.000000 5.138151\nY Al N\n4 2 6\ndirect\n0.317566 0.341643 0.454947 Y\n0.682434 0.024077 0.454947 Y\n0.682434 0.658357 0.954947 Y\n0.317566 0.975923 0.954947 Y\n0.000000 0.658631 0.482229 Al\n0.000000 0.341369 0.982229 Al\n0.296650 0.332015 0.915898 N\n0.703350 0.035365 0.915898 N\n0.703350 0.667985 0.415898 N\n0.296650 0.964635 0.415898 N\n0.000000 0.621348 0.848080 N\n0.000000 0.378652 0.348080 N\n",
"nsites": 12,
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"elements": [
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"Al",
"N"
],
"chemical_system": "Al-N-Y",
"density": 4.522669179797928,
"density_atomic": 0.06621072566554334,
"volume": 181.23951790857515,
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"formula_full": "Y4 Al2 N6",
"formula_reduced": "Y2AlN3",
"formula_anonymous": "AB2C3",
"energy": -102.63649176,
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"updated_at": "2021-11-28T01:37:06.878000Z",
"spacegroup": 36
},
{
"id": "mp-754863",
"created_at": "2022-09-04T14:45:52.619689Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n-2.631035 4.536256 -0.027114\n-0.190751 0.328740 10.423090\n2.606947 4.544453 -0.013551\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.677837 0.332828 0.974889 Li\n0.652712 0.832886 0.025074 Li\n0.348271 0.582277 0.985838 Li\n0.334223 0.082217 0.013924 Li\n0.001039 0.366716 0.322706 Mn\n0.323952 0.866915 0.676984 Mn\n0.674709 0.116471 0.325992 Fe\n0.999276 0.616309 0.674086 Fe\n0.997117 0.874373 0.342550 B\n0.339640 0.374406 0.657389 B\n0.669542 0.623833 0.336255 B\n0.005521 0.123721 0.664227 B\n0.933152 0.584535 0.320427 O\n0.253538 0.084596 0.679338 O\n0.746651 0.906030 0.321025 O\n0.067599 0.405967 0.678863 O\n0.965932 0.832651 0.610683 O\n0.576707 0.332651 0.389285 O\n0.419719 0.653348 0.607734 O\n0.027322 0.153311 0.392491 O\n0.731867 0.136653 0.919071 O\n0.651137 0.636744 0.081239 O\n0.370037 0.388383 0.902974 O\n0.273102 0.888381 0.096958 O\n",
"nsites": 24,
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],
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"density_atomic": 0.0968004359757112,
"volume": 247.93276763776137,
"volume_molar": 6.221191773879049,
"formula_full": "Li4 Mn2 Fe2 B4 O12",
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"spacegroup": 9
},
{
"id": "mp-773432",
"created_at": "2022-09-04T14:45:42.433668Z",
"structure_string": "K2 Mn2 P2 C2 O14\n1.0\n6.211377 0.000000 0.000000\n0.000000 5.403057 0.000000\n0.000000 0.225941 10.006577\nK Mn P C O\n2 2 2 2 14\ndirect\n0.592241 0.755100 0.765017 K\n0.092241 0.244900 0.234983 K\n0.228837 0.226460 0.645824 Mn\n0.728837 0.773540 0.354176 Mn\n0.733635 0.274499 0.557339 P\n0.233635 0.725501 0.442661 P\n0.253973 0.280508 0.887582 C\n0.753973 0.719492 0.112418 C\n0.779886 0.687857 0.991389 O\n0.243651 0.064545 0.829659 O\n0.237210 0.462445 0.797025 O\n0.923319 0.220505 0.655599 O\n0.539339 0.224318 0.652860 O\n0.237564 0.892834 0.563841 O\n0.732497 0.552057 0.513619 O\n0.232497 0.447943 0.486381 O\n0.737564 0.107166 0.436159 O\n0.039339 0.775682 0.347140 O\n0.423319 0.779495 0.344401 O\n0.737210 0.537555 0.202975 O\n0.743651 0.935455 0.170341 O\n0.279886 0.312143 0.008611 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "C-K-Mn-O-P",
"density": 2.4626031126558803,
"density_atomic": 0.06551031692479897,
"volume": 335.8249667034031,
"volume_molar": 9.192660091864576,
"formula_full": "K2 Mn2 P2 C2 O14",
"formula_reduced": "KMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -167.5513544,
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"updated_at": "2021-11-28T01:37:17.273000Z",
"spacegroup": 4
},
{
"id": "mp-14912",
"created_at": "2022-09-04T14:45:42.436439Z",
"structure_string": "La16 Si8 Se12 O28\n1.0\n-6.179602 6.179602 7.398525\n6.179602 -6.179602 7.398525\n6.179602 6.179602 -7.398525\nLa Si Se O\n16 8 12 28\ndirect\n0.827845 0.172155 0.000000 La\n0.172155 0.827845 0.000000 La\n0.922155 0.422155 0.844309 La\n0.577845 0.077845 0.155691 La\n0.827845 0.827845 0.655691 La\n0.577845 0.422155 0.500000 La\n0.922155 0.077845 0.500000 La\n0.172155 0.172155 0.344309 La\n0.209306 0.949278 0.739973 La\n0.209306 0.469333 0.260027 La\n0.050722 0.790694 0.260027 La\n0.219333 0.459306 0.760027 La\n0.699278 0.459306 0.239973 La\n0.540694 0.780667 0.239973 La\n0.540694 0.300722 0.760027 La\n0.530667 0.790694 0.739973 La\n0.969268 0.345920 0.376652 Si\n0.969268 0.592615 0.623348 Si\n0.654080 0.030732 0.623348 Si\n0.342615 0.219268 0.123348 Si\n0.095920 0.219268 0.876652 Si\n0.780732 0.657385 0.876652 Si\n0.780732 0.904080 0.123348 Si\n0.407385 0.030732 0.376652 Si\n0.875000 0.478409 0.103409 Se\n0.228409 0.625000 0.103409 Se\n0.521591 0.125000 0.896591 Se\n0.375000 0.771591 0.896591 Se\n0.875000 0.771591 0.396591 Se\n0.521591 0.625000 0.396591 Se\n0.228409 0.125000 0.603409 Se\n0.375000 0.478409 0.603409 Se\n0.250000 0.750000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n0.750000 0.250000 0.500000 Se\n0.000000 0.000000 0.000000 Se\n0.045056 0.321772 0.276716 O\n0.045056 0.768339 0.723284 O\n0.678228 0.954944 0.723284 O\n0.518339 0.295056 0.223284 O\n0.071772 0.295056 0.776716 O\n0.704944 0.481661 0.776716 O\n0.704944 0.928228 0.223284 O\n0.231661 0.954944 0.276716 O\n0.263837 0.263837 0.000000 O\n0.013837 0.513837 0.500000 O\n0.486163 0.986163 0.500000 O\n0.736163 0.736163 0.000000 O\n0.716575 0.973132 0.023679 O\n0.949453 0.692895 0.976321 O\n0.026868 0.283425 0.976321 O\n0.442895 0.966575 0.243442 O\n0.442895 0.199453 0.476321 O\n0.307105 0.050547 0.023679 O\n0.716575 0.692895 0.743442 O\n0.026868 0.050547 0.743442 O\n0.307105 0.283425 0.256558 O\n0.723132 0.966575 0.523679 O\n0.800547 0.557105 0.523679 O\n0.033425 0.276868 0.476321 O\n0.723132 0.199453 0.756558 O\n0.033425 0.557105 0.756558 O\n0.800547 0.276868 0.243442 O\n0.949453 0.973132 0.256558 O\n",
"nsites": 64,
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"elements": [
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"Se",
"O"
],
"chemical_system": "La-O-Se-Si",
"density": 5.646204107560204,
"density_atomic": 0.05663094736415169,
"volume": 1130.124127863576,
"volume_molar": 10.634010272291707,
"formula_full": "La16 Si8 Se12 O28",
"formula_reduced": "La4Si2Se3O7",
"formula_anonymous": "A2B3C4D7",
"energy": -511.65485078,
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"band_gap": 2.2662999999999998,
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"updated_at": "2021-11-28T01:37:19.702000Z",
"spacegroup": 141
},
{
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