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{
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"results": [
{
"id": "mp-1222207",
"created_at": "2022-09-04T14:45:16.238055Z",
"structure_string": "Mn4 Sn2 S8\n1.0\n-3.583909 3.644291 5.148539\n3.583909 -3.644291 5.148539\n3.583909 3.644291 -5.148539\nMn Sn S\n4 2 8\ndirect\n0.378756 0.628756 0.750000 Mn\n0.621244 0.371244 0.250000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.758494 0.281906 0.023412 S\n0.758494 0.735081 0.476588 S\n0.749868 0.740430 0.009438 S\n0.230992 0.740430 0.490562 S\n0.241506 0.718094 0.976588 S\n0.241506 0.264919 0.523412 S\n0.250132 0.259570 0.990562 S\n0.769008 0.259570 0.509438 S\n",
"nsites": 14,
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],
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"density": 4.406015444017333,
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"volume": 268.9763033005512,
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"formula_full": "Mn4 Sn2 S8",
"formula_reduced": "Mn2SnS4",
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"spacegroup": 74
},
{
"id": "mp-757558",
"created_at": "2022-09-04T14:45:16.248361Z",
"structure_string": "Li4 Nb2 Co6 O16\n1.0\n2.889697 -5.005103 0.000000\n2.889697 5.005103 0.000000\n0.000000 0.000000 9.406594\nLi Nb Co O\n4 2 6 16\ndirect\n0.333333 0.666667 0.896002 Li\n0.000000 0.000000 0.996061 Li\n0.000000 0.000000 0.496061 Li\n0.666667 0.333333 0.396002 Li\n0.333333 0.666667 0.496487 Nb\n0.666667 0.333333 0.996487 Nb\n0.169814 0.830186 0.215839 Co\n0.169814 0.339628 0.215839 Co\n0.660372 0.830186 0.215839 Co\n0.339628 0.169814 0.715839 Co\n0.830186 0.660372 0.715839 Co\n0.830186 0.169814 0.715839 Co\n0.164936 0.835064 0.599658 O\n0.037940 0.518970 0.334082 O\n0.333333 0.666667 0.112274 O\n0.000000 0.000000 0.307778 O\n0.000000 0.000000 0.807778 O\n0.164936 0.329872 0.599658 O\n0.481030 0.962060 0.334082 O\n0.481030 0.518970 0.334082 O\n0.329872 0.164936 0.099658 O\n0.670128 0.835064 0.599658 O\n0.518970 0.481030 0.834082 O\n0.518970 0.037940 0.834082 O\n0.666667 0.333333 0.612274 O\n0.835064 0.670128 0.099658 O\n0.962060 0.481030 0.834082 O\n0.835064 0.164936 0.099658 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Co",
"O"
],
"chemical_system": "Co-Li-Nb-O",
"density": 5.023529695947055,
"density_atomic": 0.10290353866170121,
"volume": 272.09948621933137,
"volume_molar": 5.852219309773191,
"formula_full": "Li4 Nb2 Co6 O16",
"formula_reduced": "Li2NbCo3O8",
"formula_anonymous": "AB2C3D8",
"energy": -204.74783351,
"energy_per_atom": -7.312422625357143,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -183.92783351,
"band_gap": 0.4592,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.017000Z",
"spacegroup": 186
},
{
"id": "mp-1246865",
"created_at": "2022-09-04T14:45:16.257283Z",
"structure_string": "Sn2 Pb4 N4\n1.0\n2.481835 -5.189001 0.000000\n3.910088 5.058163 0.000000\n0.000000 0.000000 7.762391\nSn Pb N\n2 4 4\ndirect\n0.250000 0.500000 0.296084 Sn\n0.750000 0.500000 0.703916 Sn\n0.403961 0.807921 0.829827 Pb\n0.596039 0.192079 0.170173 Pb\n0.096039 0.192079 0.829827 Pb\n0.903961 0.807921 0.170173 Pb\n0.394396 0.788790 0.125362 N\n0.605604 0.211210 0.874638 N\n0.105604 0.211210 0.125362 N\n0.894396 0.788790 0.874638 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sn",
"Pb",
"N"
],
"chemical_system": "N-Pb-Sn",
"density": 7.309698238607708,
"density_atomic": 0.039224911776297396,
"volume": 254.94002528369595,
"volume_molar": 15.35284717616376,
"formula_full": "Sn2 Pb4 N4",
"formula_reduced": "Sn(PbN)2",
"formula_anonymous": "AB2C2",
"energy": -52.58235354,
"energy_per_atom": -5.258235354,
"energy_above_hull": null,
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"total_magnetization": 0.0001051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.216000Z",
"spacegroup": 67
},
{
"id": "mp-571224",
"created_at": "2022-09-04T14:45:20.462035Z",
"structure_string": "Nb5 Sb4\n1.0\n-5.218712 5.218712 1.696765\n5.218712 -5.218712 1.696765\n5.218712 5.218712 -1.696765\nNb Sb\n5 4\ndirect\n0.953811 0.655647 0.609458 Nb\n0.344353 0.953811 0.298163 Nb\n0.000000 0.000000 0.000000 Nb\n0.046189 0.344353 0.390542 Nb\n0.655647 0.046189 0.701837 Nb\n0.635320 0.322201 0.957520 Sb\n0.677799 0.635320 0.313119 Sb\n0.364680 0.677799 0.042480 Sb\n0.322201 0.364680 0.686881 Sb\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Nb",
"Sb"
],
"chemical_system": "Nb-Sb",
"density": 8.548351205814205,
"density_atomic": 0.04868937052534563,
"volume": 184.84527326790928,
"volume_molar": 12.368491716000165,
"formula_full": "Nb5 Sb4",
"formula_reduced": "Nb5Sb4",
"formula_anonymous": "A4B5",
"energy": -68.20715366,
"energy_per_atom": -7.578572628888889,
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"energy_uncorrected": -67.43915366,
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"updated_at": "2021-11-28T01:37:04.156000Z",
"spacegroup": 87
},
{
"id": "mp-620058",
"created_at": "2022-09-04T14:45:16.222846Z",
"structure_string": "Pb12 N72\n1.0\n6.696317 0.000000 0.000000\n0.000000 11.818231 0.000000\n0.000000 0.000000 16.386867\nPb N\n12 72\ndirect\n0.149846 0.623779 0.906427 Pb\n0.163939 0.627036 0.583635 Pb\n0.663939 0.872964 0.583635 Pb\n0.940778 0.131263 0.741558 Pb\n0.836061 0.372964 0.083635 Pb\n0.649846 0.876221 0.906427 Pb\n0.336061 0.127036 0.083635 Pb\n0.440778 0.368737 0.741558 Pb\n0.350154 0.123779 0.406427 Pb\n0.559222 0.631263 0.241558 Pb\n0.850154 0.376221 0.406427 Pb\n0.059222 0.868737 0.241558 Pb\n0.651258 0.227821 0.321869 N\n0.210330 0.502710 0.443804 N\n0.634504 0.219812 0.854159 N\n0.994411 0.997279 0.864062 N\n0.111479 0.263278 0.562099 N\n0.172730 0.588255 0.241607 N\n0.710330 0.997290 0.443804 N\n0.581774 0.263575 0.492752 N\n0.171012 0.994698 0.582941 N\n0.824572 0.502194 0.547013 N\n0.828988 0.005302 0.082941 N\n0.105524 0.263442 0.923964 N\n0.894476 0.736558 0.423964 N\n0.155280 0.274831 0.249413 N\n0.827270 0.411745 0.741607 N\n0.863565 0.710585 0.130537 N\n0.289670 0.002710 0.943804 N\n0.175428 0.497806 0.047013 N\n0.081774 0.236425 0.492752 N\n0.656939 0.219974 0.177455 N\n0.672730 0.911745 0.241607 N\n0.151258 0.272179 0.321869 N\n0.481988 0.491798 0.119231 N\n0.348742 0.772179 0.821869 N\n0.843061 0.719974 0.677455 N\n0.134504 0.280188 0.854159 N\n0.789670 0.497290 0.943804 N\n0.324572 0.997806 0.547013 N\n0.005589 0.002721 0.364062 N\n0.655280 0.225169 0.249413 N\n0.671012 0.505302 0.582941 N\n0.363565 0.789415 0.130537 N\n0.869111 0.485198 0.243226 N\n0.857747 0.999494 0.404254 N\n0.369111 0.014802 0.243226 N\n0.130889 0.514802 0.743226 N\n0.475547 0.036340 0.742343 N\n0.024453 0.536340 0.242343 N\n0.505589 0.497279 0.364062 N\n0.865496 0.719812 0.354159 N\n0.975547 0.463660 0.742343 N\n0.611479 0.236722 0.562099 N\n0.136435 0.289415 0.630537 N\n0.642253 0.499494 0.904254 N\n0.328988 0.494698 0.082941 N\n0.844720 0.725169 0.749413 N\n0.636435 0.210585 0.630537 N\n0.074866 0.245325 0.994649 N\n0.925134 0.754675 0.494649 N\n0.343061 0.780026 0.677455 N\n0.518012 0.508202 0.619231 N\n0.425134 0.745325 0.494649 N\n0.848742 0.727821 0.821869 N\n0.394476 0.763442 0.423964 N\n0.142253 0.000506 0.904254 N\n0.357747 0.500506 0.404254 N\n0.981988 0.008202 0.119231 N\n0.418226 0.736425 0.992752 N\n0.630889 0.985198 0.743226 N\n0.524453 0.963660 0.242343 N\n0.574866 0.254675 0.994649 N\n0.918226 0.763575 0.992752 N\n0.365496 0.780188 0.354159 N\n0.327270 0.088255 0.741607 N\n0.675428 0.002194 0.047013 N\n0.494411 0.502721 0.864062 N\n0.388521 0.763278 0.062099 N\n0.888521 0.736722 0.062099 N\n0.344720 0.774831 0.749413 N\n0.605524 0.236558 0.923964 N\n0.156939 0.280026 0.177455 N\n0.018012 0.991798 0.619231 N\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Pb",
"N"
],
"chemical_system": "N-Pb",
"density": 4.475043446117719,
"density_atomic": 0.06477312913624098,
"volume": 1296.8340594340912,
"volume_molar": 9.297282438421789,
"formula_full": "Pb12 N72",
"formula_reduced": "PbN6",
"formula_anonymous": "AB6",
"energy": -635.57085292,
"energy_per_atom": -7.566319677619047,
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"energy_uncorrected": -609.57885292,
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"updated_at": "2021-11-28T01:36:59.363000Z",
"spacegroup": 33
},
{
"id": "mp-758301",
"created_at": "2022-09-04T14:45:16.224358Z",
"structure_string": "La16 Mn15 O48\n1.0\n5.535847 0.000000 0.000000\n2.514814 12.163570 0.000000\n2.676404 0.621321 14.568546\nLa Mn O\n16 15 48\ndirect\n0.402456 0.142533 0.029770 La\n0.846605 0.089345 0.206459 La\n0.280790 0.031483 0.405299 La\n0.656911 0.404641 0.280987 La\n0.219536 0.467788 0.093150 La\n0.963533 0.208153 0.854164 La\n0.529367 0.281964 0.657952 La\n0.906922 0.656319 0.531337 La\n0.036467 0.791847 0.145836 La\n0.470633 0.718036 0.342048 La\n0.093078 0.343681 0.468663 La\n0.780464 0.532212 0.906850 La\n0.343089 0.595359 0.719013 La\n0.719210 0.968517 0.594701 La\n0.597544 0.857467 0.970230 La\n0.153395 0.910655 0.793541 La\n0.811664 0.312862 0.062520 Mn\n0.688749 0.186537 0.436413 Mn\n0.249846 0.249770 0.249618 Mn\n0.623985 0.625236 0.124858 Mn\n0.563418 0.063077 0.810676 Mn\n0.937850 0.436126 0.688716 Mn\n0.436582 0.936923 0.189324 Mn\n0.126148 0.123758 0.625251 Mn\n0.873852 0.876242 0.374749 Mn\n0.500000 0.500000 0.500000 Mn\n0.062150 0.563874 0.311284 Mn\n0.311251 0.813463 0.563587 Mn\n0.376015 0.374764 0.875142 Mn\n0.750154 0.750230 0.750382 Mn\n0.188336 0.687138 0.937480 Mn\n0.900647 0.173373 0.013229 O\n0.790707 0.039528 0.378466 O\n0.571584 0.258429 0.165434 O\n0.948039 0.628893 0.038683 O\n0.713716 0.457168 0.119504 O\n0.927742 0.245917 0.336979 O\n0.335247 0.085356 0.244893 O\n0.955446 0.138914 0.513586 O\n0.454992 0.635416 0.015728 O\n0.083784 0.262851 0.139069 O\n0.416715 0.236467 0.361355 O\n0.790349 0.607703 0.235671 O\n0.449010 0.130657 0.538701 O\n0.823376 0.506265 0.414699 O\n0.538190 0.790206 0.132584 O\n0.165512 0.414093 0.256141 O\n0.958488 0.711338 0.369949 O\n0.793197 0.118738 0.708385 O\n0.584753 0.335675 0.494797 O\n0.299042 0.621067 0.209604 O\n0.664396 0.989792 0.094280 O\n0.814277 0.022510 0.884091 O\n0.332170 0.514187 0.389413 O\n0.707508 0.889698 0.262414 O\n0.292492 0.110302 0.737586 O\n0.667830 0.485813 0.610587 O\n0.185723 0.977490 0.115909 O\n0.041512 0.288662 0.630051 O\n0.700958 0.378933 0.790396 O\n0.335604 0.010208 0.905720 O\n0.415247 0.664325 0.505203 O\n0.206803 0.881262 0.291615 O\n0.461810 0.209794 0.867416 O\n0.834488 0.585907 0.743859 O\n0.176624 0.493735 0.585301 O\n0.550990 0.869343 0.461299 O\n0.583285 0.763533 0.638645 O\n0.209651 0.392297 0.764329 O\n0.545008 0.364584 0.984272 O\n0.044554 0.861086 0.486414 O\n0.916216 0.737149 0.860931 O\n0.664753 0.914644 0.755107 O\n0.286284 0.542832 0.880496 O\n0.072258 0.754083 0.663021 O\n0.209293 0.960472 0.621534 O\n0.051961 0.371107 0.961317 O\n0.428416 0.741571 0.834566 O\n0.099353 0.826627 0.986771 O\n",
"nsites": 79,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.45696922464789,
"density_atomic": 0.08053149182281179,
"volume": 980.9826964812545,
"volume_molar": 7.477994786499331,
"formula_full": "La16 Mn15 O48",
"formula_reduced": "La16Mn15O48",
"formula_anonymous": "A15B16C48",
"energy": -690.1477148199999,
"energy_per_atom": -8.736047023037974,
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"updated_at": "2021-11-28T01:37:09.309000Z",
"spacegroup": 2
},
{
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