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{
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"results": [
{
"id": "mp-1221688",
"created_at": "2022-09-04T14:42:15.868852Z",
"structure_string": "Mn1 Fe4 Cu1 O8\n1.0\n-4.301081 0.000000 -4.301081\n4.301081 -4.301081 0.000000\n-4.301081 -4.301081 0.000000\nMn Fe Cu O\n1 4 1 8\ndirect\n0.250000 0.125000 0.125000 Mn\n0.500236 0.000354 0.499882 Fe\n0.500236 0.499882 0.499882 Fe\n0.999764 0.499882 0.000354 Fe\n0.999764 0.499882 0.499882 Fe\n0.750000 0.875000 0.875000 Cu\n0.973357 0.710036 0.263321 O\n0.973357 0.263321 0.263321 O\n0.526643 0.263321 0.710036 O\n0.526643 0.263321 0.263321 O\n0.021111 0.281666 0.739445 O\n0.021111 0.739445 0.739445 O\n0.478889 0.739445 0.281666 O\n0.478889 0.739445 0.739445 O\n",
"nsites": 14,
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],
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"density": 4.9029110461941325,
"density_atomic": 0.0879761951896911,
"volume": 159.13395629140024,
"volume_molar": 6.845193460589284,
"formula_full": "Mn1 Fe4 Cu1 O8",
"formula_reduced": "MnFe4CuO8",
"formula_anonymous": "ABC4D8",
"energy": -108.9714531,
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"updated_at": "2021-11-28T01:35:43.409000Z",
"spacegroup": 216
},
{
"id": "mp-5431",
"created_at": "2022-09-04T14:42:15.878604Z",
"structure_string": "Ba2 Te2 O6\n1.0\n6.074566 0.000000 0.000000\n0.000000 4.654753 0.000000\n0.000000 2.107996 6.943977\nBa Te O\n2 2 6\ndirect\n0.250000 0.339869 0.313598 Ba\n0.750000 0.660131 0.686402 Ba\n0.250000 0.069488 0.852233 Te\n0.750000 0.930512 0.147767 Te\n0.514141 0.826455 0.326094 O\n0.014141 0.173545 0.673906 O\n0.485859 0.173545 0.673906 O\n0.985859 0.826455 0.326094 O\n0.750000 0.352959 0.102061 O\n0.250000 0.647041 0.897939 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Te",
"O"
],
"chemical_system": "Ba-O-Te",
"density": 5.292970364649361,
"density_atomic": 0.050930721759452895,
"volume": 196.34514600500376,
"volume_molar": 11.824181067848842,
"formula_full": "Ba2 Te2 O6",
"formula_reduced": "BaTeO3",
"formula_anonymous": "ABC3",
"energy": -63.3828327,
"energy_per_atom": -6.33828327,
"energy_above_hull": null,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.447000Z",
"spacegroup": 11
},
{
"id": "mp-1220730",
"created_at": "2022-09-04T14:42:15.887670Z",
"structure_string": "Nd3 Pu1\n1.0\n1.731881 -2.999706 0.000000\n1.731881 2.999706 0.000000\n0.000000 0.000000 11.675386\nNd Pu\n3 1\ndirect\n0.000000 0.000000 0.000000 Nd\n0.666667 0.333333 0.736057 Nd\n0.666667 0.333333 0.263943 Nd\n0.333333 0.666667 0.500000 Pu\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nd",
"Pu"
],
"chemical_system": "Nd-Pu",
"density": 9.263262627684162,
"density_atomic": 0.03297326921681123,
"volume": 121.31038550343754,
"volume_molar": 18.26370542878911,
"formula_full": "Nd3 Pu1",
"formula_reduced": "Nd3Pu",
"formula_anonymous": "AB3",
"energy": -28.01767642,
"energy_per_atom": -7.004419105,
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"energy_uncorrected": -28.01767642,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.8657646,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.116000Z",
"spacegroup": 187
},
{
"id": "mp-1373",
"created_at": "2022-09-04T14:42:15.900895Z",
"structure_string": "Nb6 Ge2\n1.0\n5.175188 0.000000 0.000000\n0.000000 5.175188 0.000000\n0.000000 0.000000 5.175188\nNb Ge\n6 2\ndirect\n0.000000 0.500000 0.750000 Nb\n0.500000 0.250000 0.000000 Nb\n0.750000 0.000000 0.500000 Nb\n0.000000 0.500000 0.250000 Nb\n0.500000 0.750000 0.000000 Nb\n0.250000 0.000000 0.500000 Nb\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Nb",
"Ge"
],
"chemical_system": "Ge-Nb",
"density": 8.418834172896334,
"density_atomic": 0.05771804250408916,
"volume": 138.60483919622226,
"volume_molar": 10.433723145710198,
"formula_full": "Nb6 Ge2",
"formula_reduced": "Nb3Ge",
"formula_anonymous": "AB3",
"energy": -71.98443657,
"energy_per_atom": -8.99805457125,
"energy_above_hull": null,
"is_stable": null,
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"updated_at": "2021-11-28T01:35:39.109000Z",
"spacegroup": 223
},
{
"id": "mp-1223004",
"created_at": "2022-09-04T14:42:20.387403Z",
"structure_string": "Li1 In1 Te6 Mo6\n1.0\n5.025813 -8.704963 0.000000\n5.025813 8.704963 0.000000\n0.000000 0.000000 4.605937\nLi In Te Mo\n1 1 6 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.666667 0.333333 0.000000 In\n0.032678 0.315499 0.500000 Te\n0.684501 0.717179 0.500000 Te\n0.282821 0.967322 0.500000 Te\n0.637792 0.008116 0.000000 Te\n0.991884 0.629677 0.000000 Te\n0.370323 0.362208 0.000000 Te\n0.354604 0.524931 0.500000 Mo\n0.475069 0.829673 0.500000 Mo\n0.170327 0.645396 0.500000 Mo\n0.314464 0.810206 0.000000 Mo\n0.189794 0.504258 0.000000 Mo\n0.495742 0.685536 0.000000 Mo\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"In",
"Te",
"Mo"
],
"chemical_system": "In-Li-Mo-Te",
"density": 6.027981111651178,
"density_atomic": 0.034738158448325326,
"volume": 403.0150308867314,
"volume_molar": 17.335808888540317,
"formula_full": "Li1 In1 Te6 Mo6",
"formula_reduced": "LiIn(TeMo)6",
"formula_anonymous": "ABC6D6",
"energy": -92.15399287,
"energy_per_atom": -6.582428062142857,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -92.15399287,
"band_gap": 0.0316,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001903,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.506000Z",
"spacegroup": 174
},
{
"id": "mp-1027994",
"created_at": "2022-09-04T14:42:20.453874Z",
"structure_string": "Mg14 Zn1 Co1\n1.0\n6.262237 -0.000000 0.000000\n-3.131118 5.423255 -0.000000\n-0.000000 -0.000000 9.746402\nMg Zn Co\n14 1 1\ndirect\n0.166805 0.833402 0.125000 Mg\n0.165310 0.832655 0.625000 Mg\n0.666598 0.333195 0.125000 Mg\n0.667345 0.334690 0.625000 Mg\n0.666598 0.833402 0.125000 Mg\n0.667345 0.832655 0.625000 Mg\n0.324774 0.175226 0.380934 Mg\n0.324774 0.175226 0.869066 Mg\n0.324774 0.649550 0.380934 Mg\n0.324774 0.649550 0.869066 Mg\n0.850450 0.175226 0.380934 Mg\n0.850450 0.175226 0.869066 Mg\n0.833333 0.666667 0.372519 Mg\n0.833333 0.666667 0.877481 Mg\n0.166667 0.333333 0.125000 Zn\n0.166667 0.333333 0.625000 Co\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"Co"
],
"chemical_system": "Co-Mg-Zn",
"density": 2.33080454781115,
"density_atomic": 0.04833771726828681,
"volume": 331.00445995817034,
"volume_molar": 12.458471562849285,
"formula_full": "Mg14 Zn1 Co1",
"formula_reduced": "Mg14ZnCo",
"formula_anonymous": "ABC14",
"energy": -29.84738743,
"energy_per_atom": -1.865461714375,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -29.84738743,
"band_gap": 0.0,
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"total_magnetization": 0.032783,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.254000Z",
"spacegroup": 187
},
{
"id": "mp-1247710",
"created_at": "2022-09-04T14:42:55.179671Z",
"structure_string": "Sr4 Ca28 Mn24 Cr8 O96\n1.0\n10.862513 -0.000324 -0.002742\n-0.000451 15.178869 -0.000828\n-0.002702 -0.000584 10.704980\nSr Ca Mn Cr O\n4 28 24 8 96\ndirect\n0.014734 0.124724 0.497704 Sr\n0.484180 0.375154 0.002435 Sr\n0.233316 0.375886 0.246873 Sr\n0.267537 0.124639 0.253364 Sr\n0.019734 0.124771 0.995353 Ca\n0.022928 0.625121 0.495385 Ca\n0.022795 0.625171 0.995602 Ca\n0.523855 0.124972 0.495074 Ca\n0.524558 0.124938 0.994853 Ca\n0.522887 0.625170 0.495353 Ca\n0.522719 0.625205 0.995794 Ca\n0.479158 0.375005 0.504924 Ca\n0.478187 0.874943 0.004594 Ca\n0.478429 0.874702 0.504487 Ca\n0.977505 0.375623 0.004266 Ca\n0.976532 0.375534 0.504570 Ca\n0.977109 0.874305 0.004504 Ca\n0.977198 0.874484 0.504001 Ca\n0.227825 0.376162 0.744751 Ca\n0.228104 0.873811 0.245827 Ca\n0.228209 0.873780 0.745580 Ca\n0.728055 0.374610 0.246324 Ca\n0.726893 0.374517 0.744731 Ca\n0.726796 0.875307 0.245419 Ca\n0.726454 0.875450 0.745007 Ca\n0.273201 0.124730 0.755529 Ca\n0.272872 0.625329 0.254286 Ca\n0.272910 0.625375 0.754631 Ca\n0.769213 0.124904 0.253467 Ca\n0.770572 0.125073 0.754700 Ca\n0.772676 0.625054 0.254359 Ca\n0.772915 0.624946 0.754688 Ca\n0.999041 0.500983 0.249940 Mn\n0.999763 0.500398 0.750036 Mn\n0.501034 0.999209 0.250398 Mn\n0.500249 0.999925 0.750494 Mn\n0.501907 0.501795 0.250895 Mn\n0.500134 0.500885 0.748173 Mn\n0.249322 0.501663 0.998277 Mn\n0.249962 0.501199 0.501513 Mn\n0.749698 0.999480 0.999756 Mn\n0.748106 0.998932 0.499881 Mn\n0.751692 0.500967 0.000451 Mn\n0.750035 0.500457 0.500398 Mn\n0.250070 0.749939 0.999462 Mn\n0.250374 0.749783 0.499771 Mn\n0.751020 0.249347 0.000273 Mn\n0.748157 0.250674 0.500216 Mn\n0.750169 0.750202 0.999805 Mn\n0.749910 0.749847 0.500140 Mn\n0.999865 0.749588 0.249901 Mn\n0.999934 0.749770 0.749999 Mn\n0.502516 0.248588 0.251026 Mn\n0.500042 0.249105 0.748604 Mn\n0.500392 0.750249 0.250334 Mn\n0.500225 0.750107 0.750200 Mn\n0.997399 0.997587 0.247721 Cr\n0.999278 0.998594 0.750513 Cr\n0.250659 0.998940 0.997225 Cr\n0.251715 0.998276 0.500726 Cr\n0.249670 0.249331 0.996089 Cr\n0.250795 0.250607 0.502290 Cr\n0.996068 0.251693 0.247776 Cr\n0.999134 0.251286 0.750120 Cr\n0.102012 0.266975 0.105359 O\n0.103457 0.270107 0.609362 O\n0.104289 0.771041 0.102977 O\n0.104193 0.771057 0.603128 O\n0.609793 0.266526 0.107645 O\n0.603776 0.269587 0.602005 O\n0.604166 0.770412 0.102960 O\n0.604081 0.770340 0.603100 O\n0.399280 0.232599 0.397211 O\n0.396654 0.228825 0.893198 O\n0.396088 0.729376 0.396936 O\n0.396155 0.729577 0.896823 O\n0.888962 0.233265 0.390971 O\n0.895306 0.230451 0.896730 O\n0.896144 0.729739 0.397237 O\n0.896267 0.729844 0.897105 O\n0.141664 0.235949 0.361788 O\n0.145867 0.230738 0.854577 O\n0.146239 0.729726 0.353052 O\n0.146165 0.729809 0.852835 O\n0.646245 0.229602 0.354119 O\n0.645757 0.230300 0.853427 O\n0.646190 0.729407 0.353093 O\n0.646040 0.729409 0.852960 O\n0.358566 0.264672 0.140667 O\n0.353506 0.269027 0.647744 O\n0.354210 0.770644 0.146646 O\n0.354279 0.770571 0.646869 O\n0.853118 0.269941 0.145189 O\n0.853129 0.269172 0.645727 O\n0.853997 0.770889 0.147023 O\n0.854110 0.770860 0.647190 O\n0.357125 0.486393 0.143272 O\n0.353928 0.480582 0.647081 O\n0.355205 0.978806 0.144808 O\n0.354311 0.978947 0.647205 O\n0.854409 0.479519 0.146755 O\n0.854120 0.479259 0.647149 O\n0.852902 0.979654 0.145519 O\n0.853415 0.980717 0.645840 O\n0.142306 0.013672 0.359604 O\n0.146290 0.018418 0.854833 O\n0.144451 0.521704 0.355012 O\n0.145833 0.520915 0.852132 O\n0.646050 0.019938 0.353184 O\n0.646491 0.020373 0.852621 O\n0.646178 0.521094 0.354276 O\n0.645155 0.519927 0.853809 O\n0.398754 0.017649 0.398328 O\n0.397880 0.019608 0.896342 O\n0.395466 0.520087 0.396666 O\n0.394455 0.522151 0.893859 O\n0.889547 0.016101 0.390946 O\n0.895308 0.019458 0.897064 O\n0.895495 0.520787 0.397373 O\n0.896103 0.520403 0.897013 O\n0.101935 0.481712 0.101397 O\n0.103583 0.479374 0.603772 O\n0.104219 0.980792 0.105506 O\n0.105163 0.979702 0.607858 O\n0.609637 0.484169 0.108137 O\n0.604362 0.480668 0.602122 O\n0.604158 0.978839 0.102571 O\n0.603392 0.979345 0.602863 O\n0.003939 0.375832 0.287697 O\n0.009917 0.375011 0.789437 O\n0.009740 0.874070 0.287606 O\n0.010192 0.875190 0.789318 O\n0.509073 0.375615 0.287266 O\n0.510202 0.375250 0.779561 O\n0.510526 0.874525 0.289813 O\n0.510163 0.874794 0.789821 O\n0.497056 0.123731 0.210946 O\n0.489793 0.124540 0.709537 O\n0.490430 0.626311 0.211542 O\n0.490145 0.625392 0.709855 O\n0.991131 0.124597 0.214694 O\n0.990315 0.124774 0.722066 O\n0.989411 0.625358 0.210450 O\n0.989811 0.625101 0.710454 O\n0.239151 0.124180 0.027862 O\n0.245130 0.125136 0.536036 O\n0.239096 0.625923 0.038916 O\n0.240133 0.625231 0.540085 O\n0.741484 0.124256 0.038887 O\n0.741763 0.124792 0.539258 O\n0.740790 0.625718 0.039015 O\n0.739930 0.625177 0.539813 O\n0.261114 0.375263 0.471303 O\n0.254426 0.374729 0.962029 O\n0.260973 0.874319 0.461627 O\n0.259975 0.875147 0.960532 O\n0.759323 0.375769 0.461329 O\n0.758848 0.375266 0.961060 O\n0.759654 0.874198 0.460795 O\n0.760621 0.874772 0.959999 O\n",
"nsites": 160,
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"elements": [
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"Ca",
"Mn",
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"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.462258777382273,
"density_atomic": 0.09064929476447547,
"volume": 1765.044068083609,
"volume_molar": 6.643339891001573,
"formula_full": "Sr4 Ca28 Mn24 Cr8 O96",
"formula_reduced": "SrCa7Mn6Cr2O24",
"formula_anonymous": "AB2C6D7E24",
"energy": -1236.1773051599998,
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"updated_at": "2021-11-28T01:36:03.899000Z",
"spacegroup": 1
},
{
"id": "mp-623066",
"created_at": "2022-09-04T14:42:15.844541Z",
"structure_string": "Ga4 Pt12\n1.0\n5.548571 0.000000 0.000000\n0.000000 5.548571 0.000000\n0.000000 0.000000 7.963983\nGa Pt\n4 12\ndirect\n0.000000 0.500000 0.754203 Ga\n0.500000 0.000000 0.245797 Ga\n0.000000 0.500000 0.245797 Ga\n0.500000 0.000000 0.754203 Ga\n0.225941 0.274059 0.000000 Pt\n0.788707 0.288707 0.500000 Pt\n0.725941 0.225941 0.000000 Pt\n0.774059 0.725941 0.000000 Pt\n0.500000 0.500000 0.748642 Pt\n0.288707 0.211293 0.500000 Pt\n0.711293 0.788707 0.500000 Pt\n0.211293 0.711293 0.500000 Pt\n0.500000 0.500000 0.251358 Pt\n0.000000 0.000000 0.748642 Pt\n0.000000 0.000000 0.251358 Pt\n0.274059 0.774059 0.000000 Pt\n",
"nsites": 16,
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"elements": [
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"density": 17.74357770133841,
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"volume": 245.18427871833208,
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"formula_full": "Ga4 Pt12",
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"updated_at": "2021-11-28T01:35:43.208000Z",
"spacegroup": 127
},
{
"id": "mp-1188744",
"created_at": "2022-09-04T14:42:15.869844Z",
"structure_string": "Pr2 Br6 O12\n1.0\n0.000000 6.414715 0.000000\n1.140828 0.000000 6.081587\n11.125741 0.000000 0.622350\nPr Br O\n2 6 12\ndirect\n0.684384 0.750000 0.750000 Pr\n0.315616 0.250000 0.250000 Pr\n0.077790 0.250000 0.750000 Br\n0.922210 0.750000 0.250000 Br\n0.197213 0.767019 0.552324 Br\n0.802787 0.232981 0.447676 Br\n0.197213 0.732981 0.947676 Br\n0.802787 0.267019 0.052324 Br\n0.917256 0.481892 0.695343 O\n0.082744 0.518108 0.304657 O\n0.917256 0.018108 0.804657 O\n0.082744 0.981892 0.195343 O\n0.728137 0.985281 0.550059 O\n0.271863 0.014719 0.449941 O\n0.728137 0.514719 0.949941 O\n0.271863 0.485281 0.050059 O\n0.413193 0.631130 0.635891 O\n0.586807 0.368870 0.364109 O\n0.413193 0.868870 0.864109 O\n0.586807 0.131130 0.135891 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Br",
"O"
],
"chemical_system": "Br-O-Pr",
"density": 3.685579205063217,
"density_atomic": 0.04656804310868202,
"volume": 429.4790733062016,
"volume_molar": 12.931917164621524,
"formula_full": "Pr2 Br6 O12",
"formula_reduced": "Pr(BrO2)3",
"formula_anonymous": "AB3C6",
"energy": -99.35973413,
"energy_per_atom": -4.9679867065000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.11573413,
"band_gap": 1.7499000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0023037,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.575000Z",
"spacegroup": 13
},
{
"id": "mp-1079882",
"created_at": "2022-09-04T14:42:15.874736Z",
"structure_string": "Ba3 Sr1 O4\n1.0\n5.532468 0.000000 0.000000\n0.000000 5.532468 0.000000\n0.000000 0.000000 5.532468\nBa Sr O\n3 1 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Sr",
"O"
],
"chemical_system": "Ba-O-Sr",
"density": 5.526653937390982,
"density_atomic": 0.047242541701527814,
"volume": 169.33889904872078,
"volume_molar": 12.747283577685334,
"formula_full": "Ba3 Sr1 O4",
"formula_reduced": "Ba3SrO4",
"formula_anonymous": "AB3C4",
"energy": -50.03994442,
"energy_per_atom": -6.2549930525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.29194442,
"band_gap": 2.1745,
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"is_magnetic": false,
"total_magnetization": 0.000219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.643000Z",
"spacegroup": 221
},
{
"id": "mp-364",
"created_at": "2022-09-04T14:42:15.887068Z",
"structure_string": "Al1 Rh1\n1.0\n3.006726 0.000000 0.000000\n0.000000 3.006726 0.000000\n0.000000 0.000000 3.006726\nAl Rh\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Al",
"Rh"
],
"chemical_system": "Al-Rh",
"density": 7.9347519244194435,
"density_atomic": 0.07357807756046253,
"volume": 27.182009455962028,
"volume_molar": 8.184694354172716,
"formula_full": "Al1 Rh1",
"formula_reduced": "AlRh",
"formula_anonymous": "AB",
"energy": -13.28782749,
"energy_per_atom": -6.643913745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.28782749,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011895,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.844000Z",
"spacegroup": 221
},
{
"id": "mp-752677",
"created_at": "2022-09-04T14:42:15.911999Z",
"structure_string": "Ba4 Y2 Br14\n1.0\n4.333563 8.796736 0.000000\n-4.333563 8.796736 0.000000\n0.000000 7.142851 8.837609\nBa Y Br\n4 2 14\ndirect\n0.708723 0.681315 0.700361 Ba\n0.681315 0.708723 0.200361 Ba\n0.318685 0.291277 0.799639 Ba\n0.291277 0.318685 0.299639 Ba\n0.052011 0.947989 0.750000 Y\n0.947989 0.052011 0.250000 Y\n0.936602 0.684086 0.839262 Br\n0.684086 0.936602 0.339262 Br\n0.931667 0.248480 0.943385 Br\n0.898074 0.343352 0.564289 Br\n0.399546 0.600454 0.750000 Br\n0.248480 0.931667 0.443385 Br\n0.656648 0.101926 0.935711 Br\n0.343352 0.898074 0.064289 Br\n0.751520 0.068333 0.556615 Br\n0.600454 0.399546 0.250000 Br\n0.101926 0.656648 0.435711 Br\n0.068333 0.751520 0.056615 Br\n0.315914 0.063398 0.660738 Br\n0.063398 0.315914 0.160738 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"Y",
"Br"
],
"chemical_system": "Ba-Br-Y",
"density": 4.548797142831135,
"density_atomic": 0.029682367897986225,
"volume": 673.8006909939581,
"volume_molar": 20.2886130267544,
"formula_full": "Ba4 Y2 Br14",
"formula_reduced": "Ba2YBr7",
"formula_anonymous": "AB2C7",
"energy": -91.26415425000002,
"energy_per_atom": -4.563207712500001,
"energy_above_hull": null,
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"energy_uncorrected": -83.78815425,
"band_gap": 3.017,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.078000Z",
"spacegroup": 15
}
]
}