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{
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"results": [
{
"id": "mp-1244934",
"created_at": "2022-09-04T14:40:19.153762Z",
"structure_string": "Ga50 N50\n1.0\n11.231575 0.566771 0.014541\n0.552065 12.410931 -0.310176\n0.025548 -0.301053 11.399489\nGa N\n50 50\ndirect\n0.066153 0.690940 0.631082 Ga\n0.291099 0.672098 0.352073 Ga\n0.018427 0.568920 0.055816 Ga\n0.831353 0.755604 0.579091 Ga\n0.167087 0.212531 0.179211 Ga\n0.519111 0.521874 0.768114 Ga\n0.423962 0.748660 0.816984 Ga\n0.128804 0.009448 0.099261 Ga\n0.455383 0.456143 0.510980 Ga\n0.933299 0.128695 0.215707 Ga\n0.222659 0.938500 0.833569 Ga\n0.212506 0.170273 0.875657 Ga\n0.775710 0.445709 0.903200 Ga\n0.879629 0.325961 0.069133 Ga\n0.088560 0.310389 0.381035 Ga\n0.514547 0.961722 0.815742 Ga\n0.892744 0.114797 0.492029 Ga\n0.548117 0.616170 0.034743 Ga\n0.615694 0.545953 0.399464 Ga\n0.839556 0.002354 0.657919 Ga\n0.021657 0.718228 0.315065 Ga\n0.562308 0.704426 0.272879 Ga\n0.936429 0.348826 0.625443 Ga\n0.584604 0.151508 0.958935 Ga\n0.421856 0.253081 0.286632 Ga\n0.546905 0.883827 0.067536 Ga\n0.143961 0.472298 0.212556 Ga\n0.887831 0.553470 0.463761 Ga\n0.376415 0.862334 0.568542 Ga\n0.833124 0.975732 0.984753 Ga\n0.949376 0.587463 0.778868 Ga\n0.682039 0.309305 0.618879 Ga\n0.991240 0.167352 0.731385 Ga\n0.151636 0.515802 0.489831 Ga\n0.400793 0.060414 0.061563 Ga\n0.986447 0.177436 0.956950 Ga\n0.652449 0.891788 0.631158 Ga\n0.673118 0.684756 0.857261 Ga\n0.306824 0.631747 0.605562 Ga\n0.808668 0.558194 0.186450 Ga\n0.820929 0.346164 0.358005 Ga\n0.791420 0.762613 0.108378 Ga\n0.021761 0.908114 0.753708 Ga\n0.426538 0.281623 0.734632 Ga\n0.343591 0.879082 0.296058 Ga\n0.248413 0.603133 0.919001 Ga\n0.071335 0.923078 0.299477 Ga\n0.547851 0.704850 0.554168 Ga\n0.745659 0.561312 0.634337 Ga\n0.963797 0.776335 0.903738 Ga\n0.269693 0.125838 0.524325 N\n0.578326 0.213483 0.807085 N\n0.603951 0.101436 0.263394 N\n0.960963 0.050949 0.350956 N\n0.953494 0.695607 0.470763 N\n0.069033 0.628809 0.909444 N\n0.785864 0.499855 0.338549 N\n0.357633 0.613364 0.777663 N\n0.696684 0.940721 0.402653 N\n0.249204 0.773644 0.003785 N\n0.603631 0.642281 0.705925 N\n0.532922 0.756421 0.945826 N\n0.240043 0.367800 0.449943 N\n0.841183 0.457195 0.741901 N\n0.136262 0.389265 0.786647 N\n0.346721 0.335058 0.459319 N\n0.742157 0.089047 0.893180 N\n0.511926 0.083229 0.555021 N\n0.005339 0.429651 0.496011 N\n0.675259 0.656862 0.143874 N\n0.392123 0.537531 0.201100 N\n0.353180 0.455097 0.197612 N\n0.389341 0.369988 0.938391 N\n0.924461 0.675523 0.176685 N\n0.168803 0.900500 0.505450 N\n0.246522 0.032329 0.971367 N\n0.622747 0.528874 0.904808 N\n0.487382 0.831414 0.214545 N\n0.098562 0.942475 0.567940 N\n0.605722 0.362085 0.221005 N\n0.546025 0.148736 0.503336 N\n0.956761 0.055251 0.057163 N\n0.728861 0.867625 0.346340 N\n0.860590 0.270269 0.218532 N\n0.336582 0.175117 0.174129 N\n0.148691 0.591238 0.335651 N\n0.224936 0.806079 0.097048 N\n0.602183 0.380537 0.125346 N\n0.676056 0.193206 0.744118 N\n0.877179 0.477576 0.046570 N\n0.724342 0.896358 0.063741 N\n0.172937 0.156351 0.538095 N\n0.679227 0.105097 0.198904 N\n0.212570 0.412266 0.731866 N\n0.808062 0.276922 0.506057 N\n0.532097 0.391224 0.656566 N\n0.370384 0.885655 0.752719 N\n0.763619 0.123287 0.787188 N\n0.312937 0.347876 0.993586 N\n0.835325 0.690060 0.870062 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.387677692162994,
"density_atomic": 0.06311550783258221,
"volume": 1584.396663103087,
"volume_molar": 9.541459724881088,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -565.28643444,
"energy_per_atom": -5.6528643444,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -547.23643444,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.549000Z",
"spacegroup": 1
},
{
"id": "mp-554796",
"created_at": "2022-09-04T14:46:58.848022Z",
"structure_string": "Ba8 Sc24 Ag8 S48\n1.0\n11.021602 0.000000 0.000000\n0.000000 11.232210 0.000000\n0.000000 0.000000 16.327387\nBa Sc Ag S\n8 24 8 48\ndirect\n0.734184 0.944260 0.796339 Ba\n0.765816 0.555740 0.296339 Ba\n0.765816 0.944260 0.296339 Ba\n0.234184 0.444260 0.703661 Ba\n0.734184 0.555740 0.796339 Ba\n0.265816 0.444260 0.203661 Ba\n0.265816 0.055740 0.203661 Ba\n0.234184 0.055740 0.703661 Ba\n0.921715 0.085616 0.586262 Sc\n0.860572 0.250000 0.024938 Sc\n0.578285 0.085616 0.086262 Sc\n0.078285 0.914384 0.413738 Sc\n0.141105 0.416715 0.965755 Sc\n0.078285 0.585616 0.413738 Sc\n0.358895 0.416715 0.465755 Sc\n0.578285 0.414384 0.086262 Sc\n0.639428 0.250000 0.524938 Sc\n0.641105 0.916715 0.534245 Sc\n0.858895 0.916715 0.034245 Sc\n0.360572 0.750000 0.475062 Sc\n0.930124 0.750000 0.593146 Sc\n0.421715 0.585616 0.913738 Sc\n0.139428 0.750000 0.975062 Sc\n0.069876 0.250000 0.406854 Sc\n0.858895 0.583285 0.034245 Sc\n0.430124 0.250000 0.906854 Sc\n0.921715 0.414384 0.586262 Sc\n0.569876 0.750000 0.093146 Sc\n0.141105 0.083285 0.965755 Sc\n0.641105 0.583285 0.534245 Sc\n0.358895 0.083285 0.465755 Sc\n0.421715 0.914384 0.913738 Sc\n0.956816 0.250000 0.211742 Ag\n0.049209 0.750000 0.176817 Ag\n0.950792 0.250000 0.823183 Ag\n0.450792 0.750000 0.676817 Ag\n0.043184 0.750000 0.788258 Ag\n0.456816 0.750000 0.288258 Ag\n0.549208 0.250000 0.323183 Ag\n0.543184 0.250000 0.711742 Ag\n0.364873 0.083747 0.014478 S\n0.590759 0.750000 0.427346 S\n0.135127 0.416253 0.514478 S\n0.296459 0.250000 0.362912 S\n0.409241 0.250000 0.572654 S\n0.203541 0.250000 0.862912 S\n0.020904 0.078091 0.310627 S\n0.085762 0.578654 0.075322 S\n0.363444 0.750000 0.019136 S\n0.801087 0.411814 0.131076 S\n0.914238 0.078654 0.924678 S\n0.635127 0.916253 0.985522 S\n0.636556 0.250000 0.980864 S\n0.414238 0.921346 0.575322 S\n0.510092 0.750000 0.821117 S\n0.085762 0.921346 0.075322 S\n0.979096 0.921909 0.689373 S\n0.864873 0.916253 0.485522 S\n0.989908 0.750000 0.321117 S\n0.198913 0.588186 0.868924 S\n0.479096 0.078091 0.810627 S\n0.479096 0.421909 0.810627 S\n0.301087 0.588186 0.368924 S\n0.863444 0.250000 0.480864 S\n0.489908 0.250000 0.178883 S\n0.135127 0.083747 0.514478 S\n0.635127 0.583747 0.985522 S\n0.801087 0.088186 0.131076 S\n0.585762 0.421346 0.424678 S\n0.864873 0.583747 0.485522 S\n0.136556 0.750000 0.519136 S\n0.698913 0.411814 0.631076 S\n0.010092 0.250000 0.678883 S\n0.909241 0.750000 0.927346 S\n0.520904 0.921909 0.189373 S\n0.585762 0.078654 0.424678 S\n0.364873 0.416253 0.014478 S\n0.090759 0.250000 0.072654 S\n0.796459 0.750000 0.137088 S\n0.301087 0.911814 0.368924 S\n0.198913 0.911814 0.868924 S\n0.520904 0.578091 0.189373 S\n0.979096 0.578091 0.689373 S\n0.914238 0.421346 0.924678 S\n0.414238 0.578654 0.575322 S\n0.703541 0.750000 0.637088 S\n0.020904 0.421909 0.310627 S\n0.698913 0.088186 0.631076 S\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Ba",
"Sc",
"Ag",
"S"
],
"chemical_system": "Ag-Ba-S-Sc",
"density": 3.762289808277832,
"density_atomic": 0.04353675407564255,
"volume": 2021.280682687211,
"volume_molar": 13.832314530240094,
"formula_full": "Ba8 Sc24 Ag8 S48",
"formula_reduced": "BaSc3AgS6",
"formula_anonymous": "ABC3D6",
"energy": -565.29343818,
"energy_per_atom": -6.423789070227272,
"energy_above_hull": null,
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"energy_uncorrected": -541.14943818,
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"updated_at": "2021-11-28T01:37:49.534000Z",
"spacegroup": 62
},
{
"id": "mp-759715",
"created_at": "2022-09-04T14:42:42.718768Z",
"structure_string": "K6 Li12 Sb6 P12 O48\n1.0\n-10.193545 0.000000 0.000000\n5.013333 8.893145 0.000000\n-2.361417 -4.346351 -12.578323\nK Li Sb P O\n6 12 6 12 48\ndirect\n0.498127 0.002134 0.999154 K\n0.667181 0.502092 0.335413 K\n0.003378 0.486852 0.984701 K\n0.838262 0.032232 0.668015 K\n0.165821 0.998103 0.333340 K\n0.302421 0.498715 0.669786 K\n0.686883 0.614073 0.599492 Li\n0.649361 0.388738 0.073482 Li\n0.481577 0.887014 0.742460 Li\n0.017780 0.611529 0.256135 Li\n0.842049 0.108935 0.921380 Li\n0.815514 0.884178 0.407156 Li\n0.181625 0.113443 0.590742 Li\n0.826981 0.626498 0.916255 Li\n0.147209 0.886913 0.074407 Li\n0.517559 0.114133 0.259420 Li\n0.351353 0.617434 0.920830 Li\n0.320450 0.388338 0.408138 Li\n0.005084 0.015245 0.002936 Sb\n0.166144 0.501776 0.335731 Sb\n0.485363 0.500843 0.006557 Sb\n0.332193 0.000431 0.665677 Sb\n0.665343 0.996103 0.331977 Sb\n0.842356 0.481417 0.660681 Sb\n0.335762 0.248501 0.168715 P\n0.831456 0.255367 0.165233 P\n0.505047 0.746493 0.502884 P\n0.833172 0.740843 0.166835 P\n0.997511 0.752356 0.499072 P\n0.666308 0.249749 0.830679 P\n0.329105 0.752385 0.164867 P\n0.004174 0.247260 0.493976 P\n0.169938 0.248906 0.834476 P\n0.498318 0.249539 0.498665 P\n0.165222 0.757599 0.840510 P\n0.663172 0.752358 0.833457 P\n0.417305 0.183186 0.207084 O\n0.337209 0.397487 0.259004 O\n0.180029 0.913075 0.931297 O\n0.419739 0.294241 0.068094 O\n0.248284 0.794360 0.737851 O\n0.339685 0.611013 0.470374 O\n0.749191 0.316693 0.123628 O\n0.587443 0.681151 0.540191 O\n0.503770 0.892808 0.594838 O\n0.590408 0.797187 0.403686 O\n0.668691 0.604124 0.142852 O\n0.499079 0.117295 0.810478 O\n0.995429 0.390467 0.198511 O\n0.826098 0.893345 0.867487 O\n0.911352 0.698769 0.594752 O\n0.004822 0.607974 0.405853 O\n0.924462 0.691024 0.210079 O\n0.917171 0.815339 0.456867 O\n0.750854 0.190341 0.872508 O\n0.834784 0.894517 0.252454 O\n0.679837 0.409402 0.918406 O\n0.908688 0.772387 0.059831 O\n0.736650 0.281885 0.724385 O\n0.840205 0.108646 0.465834 O\n0.161517 0.891391 0.532376 O\n0.244137 0.703753 0.263171 O\n0.084755 0.201848 0.935696 O\n0.328187 0.601576 0.072428 O\n0.174493 0.101504 0.745475 O\n0.247704 0.813225 0.122488 O\n0.088135 0.195111 0.542692 O\n0.086316 0.309089 0.794594 O\n0.001374 0.402103 0.574226 O\n0.090888 0.286198 0.392719 O\n0.169615 0.114206 0.138279 O\n0.992900 0.639242 0.818959 O\n0.494236 0.885763 0.194875 O\n0.333745 0.386892 0.869759 O\n0.405524 0.200827 0.596030 O\n0.500820 0.100660 0.408046 O\n0.420253 0.312382 0.454491 O\n0.240226 0.685067 0.878539 O\n0.662700 0.382432 0.533036 O\n0.743022 0.202528 0.261979 O\n0.577687 0.705049 0.934138 O\n0.836952 0.110441 0.072228 O\n0.671340 0.606850 0.747728 O\n0.576753 0.811355 0.793298 O\n",
"nsites": 84,
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"elements": [
"K",
"Li",
"Sb",
"P",
"O"
],
"chemical_system": "K-Li-O-P-Sb",
"density": 3.1864898137021833,
"density_atomic": 0.07366749891015788,
"volume": 1140.2586112288575,
"volume_molar": 8.17475935669321,
"formula_full": "K6 Li12 Sb6 P12 O48",
"formula_reduced": "KLi2Sb(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -565.29876638,
"energy_per_atom": -6.729747218809523,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:49.781000Z",
"spacegroup": 1
},
{
"id": "mp-735541",
"created_at": "2022-09-04T14:46:52.851389Z",
"structure_string": "Ni4 Sn8 H48 O24 F24\n1.0\n6.554052 0.039781 2.060863\n-1.004914 -6.684648 12.577200\n-2.036021 -13.552218 -3.110315\nNi Sn H O F\n4 8 48 24 24\ndirect\n0.000263 0.999876 0.500038 Ni\n0.999883 0.499967 0.249967 Ni\n0.999810 0.499978 0.750012 Ni\n0.000078 0.000043 0.000007 Ni\n0.667362 0.835914 0.261922 Sn\n0.667138 0.335934 0.012033 Sn\n0.667401 0.835906 0.762098 Sn\n0.667351 0.335987 0.512108 Sn\n0.332640 0.664018 0.488021 Sn\n0.332649 0.164028 0.237909 Sn\n0.332662 0.664095 0.987848 Sn\n0.332582 0.164208 0.738033 Sn\n0.902725 0.627353 0.558849 H\n0.902640 0.127365 0.308795 H\n0.902385 0.627367 0.058746 H\n0.902720 0.127406 0.808816 H\n0.097267 0.872640 0.191145 H\n0.097255 0.372583 0.941214 H\n0.097726 0.872667 0.691238 H\n0.097387 0.372635 0.441223 H\n0.740488 0.541671 0.359512 H\n0.740597 0.041565 0.109584 H\n0.740494 0.541541 0.859677 H\n0.740629 0.041515 0.609700 H\n0.259713 0.958441 0.390330 H\n0.259392 0.458565 0.140226 H\n0.259422 0.958510 0.890326 H\n0.259405 0.458395 0.640522 H\n0.758967 0.874052 0.533528 H\n0.758708 0.374070 0.283577 H\n0.758627 0.874212 0.033479 H\n0.758572 0.374200 0.783512 H\n0.241024 0.625944 0.216478 H\n0.241264 0.125828 0.966569 H\n0.241215 0.625779 0.716580 H\n0.241228 0.125870 0.466523 H\n0.789128 0.681264 0.625012 H\n0.789139 0.181211 0.375013 H\n0.788830 0.681317 0.124890 H\n0.789102 0.181309 0.874969 H\n0.210884 0.818723 0.124952 H\n0.210901 0.318697 0.875066 H\n0.211345 0.818607 0.625156 H\n0.210967 0.318721 0.375068 H\n0.918226 0.596709 0.379250 H\n0.918306 0.096713 0.129393 H\n0.918274 0.596673 0.879376 H\n0.918289 0.096650 0.629382 H\n0.082002 0.903289 0.370683 H\n0.081664 0.403353 0.120505 H\n0.081738 0.903345 0.870592 H\n0.081811 0.403272 0.620669 H\n0.648938 0.960688 0.426230 H\n0.648509 0.460761 0.176201 H\n0.648082 0.960966 0.926134 H\n0.648012 0.460886 0.676137 H\n0.351122 0.539339 0.323787 H\n0.351884 0.039109 0.073901 H\n0.351717 0.539080 0.823887 H\n0.351518 0.039247 0.573862 H\n0.827901 0.615775 0.612286 O\n0.827966 0.115735 0.362261 O\n0.827369 0.615862 0.112088 O\n0.827796 0.115821 0.862186 O\n0.172088 0.884210 0.137726 O\n0.172116 0.384193 0.887819 O\n0.172660 0.884123 0.637897 O\n0.172121 0.384227 0.387786 O\n0.831912 0.576675 0.326100 O\n0.832131 0.076558 0.076243 O\n0.832083 0.576419 0.826345 O\n0.832339 0.076255 0.576373 O\n0.168428 0.923424 0.423743 O\n0.167405 0.423883 0.173419 O\n0.167866 0.923619 0.923645 O\n0.167968 0.423366 0.673870 O\n0.785595 0.918919 0.473120 O\n0.785271 0.418963 0.223037 O\n0.784868 0.919405 0.973120 O\n0.784769 0.419274 0.723022 O\n0.214431 0.581052 0.276873 O\n0.215018 0.080865 0.027120 O\n0.214860 0.580729 0.777013 O\n0.214722 0.080995 0.526998 O\n0.716220 0.795879 0.133125 F\n0.716467 0.295837 0.883272 F\n0.716433 0.795908 0.633275 F\n0.716583 0.295870 0.383303 F\n0.283620 0.704175 0.616705 F\n0.283399 0.204131 0.366706 F\n0.283691 0.704151 0.116669 F\n0.283288 0.204120 0.866761 F\n0.578211 0.985873 0.160501 F\n0.578198 0.485898 0.910546 F\n0.578064 0.985871 0.660547 F\n0.578088 0.485880 0.410528 F\n0.421859 0.514083 0.589498 F\n0.421933 0.014112 0.339463 F\n0.421923 0.514112 0.089443 F\n0.421877 0.014112 0.839461 F\n0.970191 0.855555 0.284728 F\n0.970244 0.355239 0.034656 F\n0.969966 0.855660 0.784614 F\n0.970036 0.355506 0.534814 F\n0.030120 0.644250 0.465419 F\n0.030028 0.144385 0.215237 F\n0.029944 0.644550 0.965132 F\n0.029877 0.144438 0.715249 F\n",
"nsites": 108,
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"elements": [
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"Sn",
"H",
"O",
"F"
],
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"created_at": "2022-09-04T14:43:19.877748Z",
"structure_string": "Ga50 N50\n1.0\n11.814066 0.322569 -0.411148\n0.339472 11.442364 -0.326478\n-0.392216 -0.303530 11.128427\nGa N\n50 50\ndirect\n0.052449 0.701779 0.651115 Ga\n0.201906 0.602986 0.490344 Ga\n0.182407 0.556391 0.009579 Ga\n0.830951 0.824338 0.579027 Ga\n0.165692 0.272355 0.114555 Ga\n0.514718 0.532008 0.747482 Ga\n0.493994 0.825119 0.795562 Ga\n0.090096 0.008298 0.095283 Ga\n0.503565 0.414739 0.460592 Ga\n0.855156 0.078698 0.198922 Ga\n0.301861 0.868810 0.916019 Ga\n0.193856 0.079069 0.815119 Ga\n0.708460 0.381974 0.916814 Ga\n0.868330 0.294414 0.072646 Ga\n0.974785 0.238678 0.354405 Ga\n0.414501 0.064714 0.793125 Ga\n0.904114 0.036370 0.532683 Ga\n0.586169 0.648399 0.007007 Ga\n0.635744 0.577737 0.398780 Ga\n0.655139 0.010706 0.646102 Ga\n0.036034 0.731877 0.375009 Ga\n0.607416 0.730934 0.235861 Ga\n0.888454 0.344718 0.623142 Ga\n0.590913 0.192478 0.909118 Ga\n0.362585 0.268882 0.320577 Ga\n0.606651 0.928825 0.042430 Ga\n0.054042 0.498386 0.152858 Ga\n0.925525 0.531644 0.425181 Ga\n0.432779 0.922670 0.525235 Ga\n0.863097 0.011206 0.951781 Ga\n0.940560 0.547829 0.858699 Ga\n0.646797 0.270616 0.624507 Ga\n0.980864 0.155073 0.735514 Ga\n0.147383 0.396933 0.505740 Ga\n0.366360 0.096116 0.059008 Ga\n0.082089 0.316413 0.883926 Ga\n0.604038 0.754776 0.553461 Ga\n0.718787 0.687397 0.829046 Ga\n0.202606 0.504093 0.733613 Ga\n0.828422 0.557663 0.184410 Ga\n0.759861 0.343115 0.359232 Ga\n0.844681 0.793591 0.061678 Ga\n0.928998 0.837543 0.812210 Ga\n0.417029 0.269878 0.684775 Ga\n0.431038 0.951916 0.278501 Ga\n0.362162 0.640099 0.952742 Ga\n0.064924 0.946820 0.311336 Ga\n0.350527 0.671090 0.635154 Ga\n0.763949 0.594196 0.627348 Ga\n0.112143 0.766021 0.965057 Ga\n0.268808 0.096198 0.521361 N\n0.502991 0.062830 0.970093 N\n0.584424 0.120548 0.267993 N\n0.947571 0.068370 0.367704 N\n0.934272 0.690984 0.512022 N\n0.098788 0.485964 0.864567 N\n0.776627 0.504314 0.337524 N\n0.347935 0.577878 0.779654 N\n0.753093 0.864051 0.364335 N\n0.258615 0.756529 0.169397 N\n0.509585 0.692103 0.675094 N\n0.611161 0.794731 0.917665 N\n0.120355 0.262082 0.287857 N\n0.881353 0.499417 0.700917 N\n0.197815 0.258412 0.771141 N\n0.199953 0.298993 0.366460 N\n0.751285 0.117501 0.862337 N\n0.519845 0.073143 0.506573 N\n0.984549 0.371429 0.480292 N\n0.731859 0.684272 0.125362 N\n0.361082 0.542240 0.288154 N\n0.349411 0.497100 0.196131 N\n0.410009 0.376262 0.913907 N\n0.005615 0.862247 0.048401 N\n0.168890 0.865049 0.585575 N\n0.228532 0.015454 0.994306 N\n0.639811 0.536274 0.873622 N\n0.535068 0.869925 0.177992 N\n0.265809 0.854592 0.605523 N\n0.541268 0.319676 0.131537 N\n0.506440 0.172542 0.545210 N\n0.950375 0.120962 0.064591 N\n0.824871 0.851323 0.301697 N\n0.834846 0.251327 0.238027 N\n0.320360 0.220942 0.158928 N\n0.982538 0.593081 0.277450 N\n0.290162 0.771816 0.266401 N\n0.595107 0.388588 0.178374 N\n0.766825 0.283174 0.762748 N\n0.912050 0.456564 0.064358 N\n0.770764 0.958358 0.081170 N\n0.174130 0.092029 0.525135 N\n0.667658 0.101467 0.320256 N\n0.251882 0.323094 0.706303 N\n0.755111 0.296572 0.514649 N\n0.513657 0.394746 0.637213 N\n0.503617 0.955318 0.696018 N\n0.811189 0.185156 0.807025 N\n0.332277 0.364638 0.964082 N\n0.871377 0.702919 0.904886 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.633932193676342,
"density_atomic": 0.0666578094804073,
"volume": 1500.199313171144,
"volume_molar": 9.034411431971952,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -565.44742303,
"energy_per_atom": -5.6544742303,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -547.39742303,
"band_gap": 0.0156,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.937000Z",
"spacegroup": 1
},
{
"id": "mp-1328703",
"created_at": "2022-09-04T14:45:19.679383Z",
"structure_string": "Mg12 Si12 Sn8 O48\n1.0\n-6.116602 6.116602 6.116602\n6.116602 -6.116602 6.116602\n6.116602 6.116602 -6.116602\nMg Si Sn O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Mg\n0.750000 0.125000 0.375000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.250000 0.875000 0.625000 Mg\n0.125000 0.250000 0.375000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.875000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.596948 0.894864 0.369862 O\n0.369862 0.596948 0.894864 O\n0.272914 0.297916 0.903052 O\n0.474999 0.605136 0.202084 O\n0.297916 0.894864 0.025001 O\n0.130138 0.025001 0.227086 O\n0.369862 0.272914 0.474999 O\n0.894864 0.369862 0.596948 O\n0.202084 0.227086 0.596948 O\n0.474999 0.369862 0.272914 O\n0.894864 0.025001 0.297916 O\n0.605136 0.903052 0.130138 O\n0.903052 0.130138 0.605136 O\n0.272914 0.474999 0.369862 O\n0.596948 0.202084 0.227086 O\n0.227086 0.596948 0.202084 O\n0.025001 0.297916 0.894864 O\n0.903052 0.272914 0.297916 O\n0.025001 0.227086 0.130138 O\n0.797916 0.772914 0.403052 O\n0.202084 0.474999 0.605136 O\n0.605136 0.202084 0.474999 O\n0.227086 0.130138 0.025001 O\n0.130138 0.605136 0.903052 O\n0.403052 0.105136 0.630138 O\n0.630138 0.403052 0.105136 O\n0.727086 0.702084 0.096948 O\n0.525001 0.394864 0.797916 O\n0.702084 0.105136 0.974999 O\n0.869862 0.974999 0.772914 O\n0.630138 0.727086 0.525001 O\n0.105136 0.630138 0.403052 O\n0.869862 0.394864 0.096948 O\n0.772914 0.869862 0.974999 O\n0.394864 0.797916 0.525001 O\n0.702084 0.096948 0.727086 O\n0.797916 0.525001 0.394864 O\n0.974999 0.772914 0.869862 O\n0.096948 0.727086 0.702084 O\n0.974999 0.702084 0.105136 O\n0.772914 0.403052 0.797916 O\n0.403052 0.797916 0.772914 O\n0.727086 0.525001 0.630138 O\n0.096948 0.869862 0.394864 O\n0.394864 0.096948 0.869862 O\n0.105136 0.974999 0.702084 O\n0.525001 0.630138 0.727086 O\n0.297916 0.903052 0.272914 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Si",
"Sn",
"O"
],
"chemical_system": "Mg-O-Si-Sn",
"density": 4.256463025211425,
"density_atomic": 0.08739756412306586,
"volume": 915.3573191965712,
"volume_molar": 6.890513277372502,
"formula_full": "Mg12 Si12 Sn8 O48",
"formula_reduced": "Mg3Si3(SnO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -565.47231693,
"energy_per_atom": -7.068403961625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -532.49631693,
"band_gap": 0.1970999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0134465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.100000Z",
"spacegroup": 230
}
]
}