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{
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"results": [
{
"id": "mp-1223361",
"created_at": "2022-09-04T14:44:58.992011Z",
"structure_string": "La6 Si2 Ni1 S14\n1.0\n5.157680 -8.933364 0.000000\n5.157680 8.933364 0.000000\n0.000000 0.000000 5.784709\nLa Si Ni S\n6 2 1 14\ndirect\n0.312180 0.099844 0.747305 La\n0.787664 0.687820 0.747305 La\n0.900156 0.212336 0.747305 La\n0.020582 0.564706 0.249845 La\n0.544125 0.979418 0.249845 La\n0.435294 0.455875 0.249845 La\n0.000000 0.000000 0.165626 Si\n0.333333 0.666667 0.662010 Si\n0.666667 0.333333 0.512426 Ni\n0.000000 0.000000 0.528366 S\n0.333333 0.666667 0.027121 S\n0.430113 0.178620 0.277559 S\n0.748507 0.569887 0.277559 S\n0.821380 0.251493 0.277559 S\n0.902749 0.490397 0.740672 S\n0.587648 0.097251 0.740672 S\n0.509603 0.412352 0.740672 S\n0.143745 0.218522 0.024886 S\n0.074777 0.856255 0.024886 S\n0.781478 0.925223 0.024886 S\n0.192102 0.448207 0.522737 S\n0.256104 0.807898 0.522737 S\n0.551793 0.743896 0.522737 S\n",
"nsites": 23,
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"elements": [
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"Ni",
"S"
],
"chemical_system": "La-Ni-S-Si",
"density": 4.352401813964648,
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"volume": 533.0659420050562,
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"formula_full": "La6 Si2 Ni1 S14",
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"energy": -149.53631241,
"energy_per_atom": -6.501578800434783,
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"spacegroup": 143
},
{
"id": "mp-1209099",
"created_at": "2022-09-04T14:44:58.995295Z",
"structure_string": "Rb2 Tb2 Mo4 O16\n1.0\n5.269836 5.413981 0.000000\n-5.269836 5.413981 0.000000\n0.000000 5.112766 5.870961\nRb Tb Mo O\n2 2 4 16\ndirect\n0.199025 0.800975 0.750000 Rb\n0.800975 0.199025 0.250000 Rb\n0.770681 0.229319 0.750000 Tb\n0.229319 0.770681 0.250000 Tb\n0.695149 0.696070 0.762872 Mo\n0.304851 0.303930 0.237128 Mo\n0.303930 0.304851 0.737128 Mo\n0.696070 0.695149 0.262872 Mo\n0.615153 0.765063 0.561654 O\n0.384847 0.234937 0.438346 O\n0.234937 0.384847 0.938346 O\n0.765063 0.615153 0.061654 O\n0.383356 0.068496 0.874663 O\n0.616644 0.931504 0.125337 O\n0.931504 0.616644 0.625337 O\n0.068496 0.383356 0.374663 O\n0.584538 0.367587 0.970460 O\n0.415462 0.632413 0.029540 O\n0.632413 0.415462 0.529540 O\n0.367587 0.584538 0.470460 O\n0.792738 0.951811 0.692072 O\n0.207262 0.048189 0.307928 O\n0.048189 0.207262 0.807928 O\n0.951811 0.792738 0.192072 O\n",
"nsites": 24,
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"elements": [
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"Tb",
"Mo",
"O"
],
"chemical_system": "Mo-O-Rb-Tb",
"density": 5.593862229715579,
"density_atomic": 0.07164043650728139,
"volume": 335.0063339935218,
"volume_molar": 8.406063745002339,
"formula_full": "Rb2 Tb2 Mo4 O16",
"formula_reduced": "RbTb(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -194.37357080000004,
"energy_per_atom": -8.098898783333334,
"energy_above_hull": null,
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"energy_uncorrected": -170.5735708,
"band_gap": 3.183,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.106000Z",
"spacegroup": 15
},
{
"id": "mp-1097626",
"created_at": "2022-09-04T14:44:59.028696Z",
"structure_string": "Y2 Mg1 Zn1\n1.0\n-6.102177 6.350623 8.965326\n6.102177 -6.350623 8.965326\n6.102177 6.350623 -8.965326\nY Mg Zn\n2 1 1\ndirect\n0.000000 0.264324 0.264324 Y\n0.000000 0.735676 0.735676 Y\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Zn\n",
"nsites": 4,
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"elements": [
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"Mg",
"Zn"
],
"chemical_system": "Mg-Y-Zn",
"density": 0.31965933857929446,
"density_atomic": 0.0028782782855452916,
"volume": 1389.7196876646685,
"volume_molar": 209.22718940149676,
"formula_full": "Y2 Mg1 Zn1",
"formula_reduced": "Y2MgZn",
"formula_anonymous": "ABC2",
"energy": -6.80531463,
"energy_per_atom": -1.7013286575,
"energy_above_hull": null,
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"energy_uncorrected": -6.80531463,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.0001584,
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"updated_at": "2021-11-28T01:36:46.909000Z",
"spacegroup": 71
},
{
"id": "mp-1385813",
"created_at": "2022-09-04T14:44:59.061908Z",
"structure_string": "Mn2 P2 H2 O10\n1.0\n5.097428 0.000000 0.000000\n-0.698426 5.143288 0.000000\n-2.010696 -2.699779 6.355364\nMn P H O\n2 2 2 10\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.323539 0.649000 0.231355 P\n0.676461 0.351000 0.768645 P\n0.649760 0.965692 0.337167 H\n0.350240 0.034308 0.662833 H\n0.138637 0.951960 0.727474 O\n0.279981 0.805070 0.391066 O\n0.702323 0.661686 0.657042 O\n0.634392 0.771576 0.065620 O\n0.107090 0.673263 0.125018 O\n0.892910 0.326737 0.874982 O\n0.365608 0.228424 0.934380 O\n0.297677 0.338314 0.342958 O\n0.720019 0.194930 0.608934 O\n0.861363 0.048040 0.272526 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Mn-O-P",
"density": 3.3269527437832935,
"density_atomic": 0.09602572823614879,
"volume": 166.62201155769853,
"volume_molar": 6.271382545717547,
"formula_full": "Mn2 P2 H2 O10",
"formula_reduced": "MnPHO5",
"formula_anonymous": "ABCD5",
"energy": -74.44102072,
"energy_per_atom": -4.652563795,
"energy_above_hull": null,
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"energy_uncorrected": -63.87702072,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.220000Z",
"spacegroup": 2
},
{
"id": "mp-780484",
"created_at": "2022-09-04T14:44:59.008353Z",
"structure_string": "Li20 Mn8 P12 O48\n1.0\n8.947753 0.000000 0.000000\n0.031403 8.998644 0.000000\n0.140945 0.731674 12.485395\nLi Mn P O\n20 8 12 48\ndirect\n0.481014 0.051266 0.653128 Li\n0.965901 0.085286 0.313551 Li\n0.274148 0.160404 0.229521 Li\n0.220412 0.198597 0.825743 Li\n0.720990 0.283742 0.660537 Li\n0.771547 0.335676 0.270052 Li\n0.468218 0.408322 0.190514 Li\n0.744610 0.416030 0.811883 Li\n0.032158 0.461743 0.826168 Li\n0.979196 0.531668 0.164286 Li\n0.249238 0.578008 0.188124 Li\n0.540668 0.596583 0.800320 Li\n0.227857 0.657555 0.733077 Li\n0.269445 0.665860 0.372572 Li\n0.797028 0.782464 0.151109 Li\n0.409329 0.845496 0.258110 Li\n0.722270 0.861276 0.760917 Li\n0.089070 0.942157 0.694736 Li\n0.760147 0.914540 0.303254 Li\n0.509464 0.040723 0.338071 Li\n0.960997 0.235298 0.092110 Mn\n0.441288 0.286293 0.419812 Mn\n0.051084 0.260076 0.604041 Mn\n0.530249 0.225901 0.902704 Mn\n0.476424 0.732119 0.068020 Mn\n0.961400 0.741990 0.408325 Mn\n0.551581 0.745139 0.587142 Mn\n0.035453 0.760885 0.905484 Mn\n0.749526 0.058688 0.509101 P\n0.619688 0.099416 0.155231 P\n0.900543 0.105567 0.840137 P\n0.116755 0.396230 0.346158 P\n0.401734 0.405359 0.671738 P\n0.249953 0.447642 0.995645 P\n0.756959 0.534143 0.003803 P\n0.592214 0.607354 0.329922 P\n0.881339 0.604084 0.660055 P\n0.086932 0.889755 0.165042 P\n0.378981 0.901335 0.844096 P\n0.253052 0.956098 0.488406 P\n0.140893 0.044961 0.553347 O\n0.114218 0.060962 0.155497 O\n0.311844 0.050145 0.384979 O\n0.401477 0.069259 0.807037 O\n0.618674 0.120535 0.437989 O\n0.618660 0.109287 0.034198 O\n0.776038 0.139709 0.200973 O\n0.025865 0.133001 0.752845 O\n0.750339 0.182031 0.805749 O\n0.832507 0.191003 0.552787 O\n0.495091 0.192796 0.208266 O\n0.961213 0.177967 0.939283 O\n0.993830 0.302766 0.295404 O\n0.462160 0.319434 0.576279 O\n0.275956 0.359312 0.297437 O\n0.308489 0.300501 0.954083 O\n0.127515 0.379746 0.467406 O\n0.243863 0.350853 0.706101 O\n0.523965 0.376188 0.759191 O\n0.119542 0.419321 0.079205 O\n0.806047 0.437169 0.105973 O\n0.603666 0.434369 0.338739 O\n0.896233 0.433571 0.696117 O\n0.635537 0.457509 0.939905 O\n0.370527 0.523800 0.064418 O\n0.089977 0.564408 0.307327 O\n0.396549 0.578114 0.652308 O\n0.199612 0.554952 0.900636 O\n0.891230 0.564878 0.926107 O\n0.471154 0.641516 0.239947 O\n0.744966 0.677495 0.298735 O\n0.879920 0.626497 0.538205 O\n0.697484 0.684401 0.043386 O\n0.725404 0.654129 0.705031 O\n0.521041 0.675842 0.429057 O\n0.010765 0.686440 0.713775 O\n0.018868 0.816696 0.067905 O\n0.504832 0.811083 0.790956 O\n0.180464 0.812913 0.448701 O\n0.232582 0.806545 0.197655 O\n0.963138 0.868170 0.254612 O\n0.222934 0.851758 0.803426 O\n0.380288 0.880371 0.966752 O\n0.386643 0.913711 0.561585 O\n0.590482 0.934833 0.204854 O\n0.685284 0.956988 0.604448 O\n0.879126 0.933864 0.852949 O\n0.850331 0.968141 0.433395 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8377493612306877,
"density_atomic": 0.08753653014682844,
"volume": 1005.2945878982656,
"volume_molar": 6.879574447260851,
"formula_full": "Li20 Mn8 P12 O48",
"formula_reduced": "Li5Mn2(PO4)3",
"formula_anonymous": "A2B3C5D12",
"energy": -641.39588357,
"energy_per_atom": -7.288589586022727,
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"updated_at": "2021-11-28T01:36:47.339000Z",
"spacegroup": 1
},
{
"id": "mp-764792",
"created_at": "2022-09-04T14:44:59.025209Z",
"structure_string": "Li4 Ni8 O9 F7\n1.0\n4.277439 -4.127383 0.117983\n-4.263166 0.138888 -4.092841\n8.546544 4.237591 -4.259894\nLi Ni O F\n4 8 9 7\ndirect\n0.818574 0.718019 0.054997 Li\n0.697105 0.791185 0.449947 Li\n0.292772 0.206813 0.550299 Li\n0.201944 0.292247 0.949723 Li\n0.244811 0.750877 0.244128 Ni\n0.250300 0.241730 0.247424 Ni\n0.997440 0.498775 0.499104 Ni\n0.492911 0.001029 0.002776 Ni\n0.248110 0.749035 0.749966 Ni\n0.750814 0.248965 0.248753 Ni\n0.746976 0.749151 0.750472 Ni\n0.748452 0.249277 0.750105 Ni\n0.147680 0.907578 0.131410 O\n0.116746 0.374297 0.156042 O\n0.594976 0.903021 0.137025 O\n0.610949 0.883486 0.654502 O\n0.907361 0.594424 0.361489 O\n0.091273 0.404874 0.635411 O\n0.385318 0.122144 0.342996 O\n0.404413 0.095057 0.863370 O\n0.885541 0.615699 0.845240 O\n0.112733 0.875704 0.618277 F\n0.632788 0.386123 0.123944 F\n0.369790 0.598563 0.374111 F\n0.621877 0.383204 0.619138 F\n0.380667 0.621177 0.879042 F\n0.877719 0.121678 0.379855 F\n0.869957 0.115865 0.880455 F\n",
"nsites": 28,
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"elements": [
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"Ni",
"O",
"F"
],
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"density": 4.453340418802,
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"volume": 288.7150652407066,
"volume_molar": 6.209581294328995,
"formula_full": "Li4 Ni8 O9 F7",
"formula_reduced": "Li4Ni8O9F7",
"formula_anonymous": "A4B7C8D9",
"energy": -161.61585075,
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"updated_at": "2021-11-28T01:36:44.771000Z",
"spacegroup": 1
},
{
"id": "mp-752568",
"created_at": "2022-09-04T14:44:59.044271Z",
"structure_string": "Li5 V2 Cr2 O8\n1.0\n0.000028 3.549317 -4.860717\n-6.045790 0.015229 0.011139\n3.005641 5.228841 0.091899\nLi V Cr O\n5 2 2 8\ndirect\n0.000022 0.999944 0.999962 Li\n0.499944 0.999999 0.499992 Li\n0.000086 0.000005 0.499995 Li\n0.934296 0.709155 0.131406 Li\n0.065788 0.290681 0.868428 Li\n0.499903 0.999930 0.000165 V\n0.499917 0.500129 0.000141 V\n0.000328 0.499817 0.499578 Cr\n0.500185 0.499843 0.499578 Cr\n0.252142 0.263672 0.495671 O\n0.747772 0.736597 0.504420 O\n0.248569 0.734630 0.502832 O\n0.751301 0.265383 0.497360 O\n0.269310 0.751817 0.980014 O\n0.750667 0.751821 0.980012 O\n0.249062 0.248288 0.020218 O\n0.730712 0.248288 0.020217 O\n",
"nsites": 17,
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"elements": [
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"V",
"Cr",
"O"
],
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"density": 3.9239826549848025,
"density_atomic": 0.10899348959176762,
"volume": 155.97261876533244,
"volume_molar": 5.525229793592056,
"formula_full": "Li5 V2 Cr2 O8",
"formula_reduced": "Li5V2Cr2O8",
"formula_anonymous": "A2B2C5D8",
"energy": -125.36858515,
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"updated_at": "2021-11-28T01:36:55.280000Z",
"spacegroup": 12
},
{
"id": "mp-1222397",
"created_at": "2022-09-04T14:44:59.045886Z",
"structure_string": "Lu4 Mn1 S7\n1.0\n1.861502 6.170873 0.000000\n-1.861502 6.170873 0.000000\n0.000000 2.854541 10.952259\nLu Mn S\n4 1 7\ndirect\n0.693046 0.693046 0.200816 Lu\n0.306226 0.306226 0.803508 Lu\n0.000018 0.000018 0.003630 Lu\n0.114580 0.114580 0.569887 Lu\n0.885932 0.885932 0.421207 Mn\n0.743696 0.743696 0.642916 S\n0.263088 0.263088 0.353882 S\n0.339881 0.339881 0.050622 S\n0.659928 0.659928 0.948394 S\n0.035322 0.035322 0.221223 S\n0.962345 0.962345 0.784955 S\n0.495938 0.495938 0.498961 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.462547665080592,
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"volume": 251.6192229278918,
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"formula_full": "Lu4 Mn1 S7",
"formula_reduced": "Lu4MnS7",
"formula_anonymous": "AB4C7",
"energy": -80.94974894,
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},
{
"id": "mp-1096315",
"created_at": "2022-09-04T14:44:59.048070Z",
"structure_string": "Ti2 Fe1 Co1\n1.0\n-3.957539 6.156583 8.467853\n3.957539 -6.156583 8.467853\n3.957539 6.156583 -8.467853\nTi Fe Co\n2 1 1\ndirect\n0.000000 0.245095 0.245095 Ti\n0.000000 0.754905 0.754905 Ti\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Co\n",
"nsites": 4,
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"elements": [
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"Fe",
"Co"
],
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"density": 0.4235728484114848,
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"volume": 825.2741532045261,
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"formula_full": "Ti2 Fe1 Co1",
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"formula_anonymous": "ABC2",
"energy": -19.21716942,
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"energy_uncorrected": -19.21716942,
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"updated_at": "2021-11-28T01:36:45.520000Z",
"spacegroup": 71
},
{
"id": "mp-1071777",
"created_at": "2022-09-04T14:44:59.056286Z",
"structure_string": "Sr2 Al4\n1.0\n4.489096 0.000000 0.000000\n0.000000 4.489096 0.000000\n0.000000 0.000000 7.865836\nSr Al\n2 4\ndirect\n0.500000 0.000000 0.325156 Sr\n0.000000 0.500000 0.674844 Sr\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.204793 Al\n0.500000 0.000000 0.795207 Al\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sr",
"Al"
],
"chemical_system": "Al-Sr",
"density": 2.9663867124206162,
"density_atomic": 0.03785197784279549,
"volume": 158.51219254430592,
"volume_molar": 15.909712261300546,
"formula_full": "Sr2 Al4",
"formula_reduced": "SrAl2",
"formula_anonymous": "AB2",
"energy": -19.85173835,
"energy_per_atom": -3.3086230583333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.85173835,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.5e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.135000Z",
"spacegroup": 129
},
{
"id": "mp-1147621",
"created_at": "2022-09-04T14:44:59.078053Z",
"structure_string": "Li6 In2 Br12\n1.0\n5.916653 3.430551 0.000000\n-5.916653 3.430551 0.000000\n0.000000 2.376821 13.063992\nLi In Br\n6 2 12\ndirect\n0.660508 0.821112 0.000387 Li\n0.593002 0.406998 0.250000 Li\n0.178888 0.339492 0.499613 Li\n0.821112 0.660508 0.500387 Li\n0.406998 0.593002 0.750000 Li\n0.339492 0.178888 0.999613 Li\n0.000000 0.500000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.631628 0.139089 0.117885 Br\n0.949089 0.777891 0.119442 Br\n0.291084 0.459633 0.119157 Br\n0.540367 0.708916 0.380843 Br\n0.222109 0.050911 0.380558 Br\n0.860911 0.368372 0.382115 Br\n0.139089 0.631628 0.617885 Br\n0.459633 0.291084 0.619157 Br\n0.777891 0.949089 0.619442 Br\n0.708916 0.540367 0.880843 Br\n0.050911 0.222109 0.880558 Br\n0.368372 0.860911 0.882115 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"In",
"Br"
],
"chemical_system": "Br-In-Li",
"density": 3.851715723433905,
"density_atomic": 0.03771239505099478,
"volume": 530.3296163756229,
"volume_molar": 15.96859799505401,
"formula_full": "Li6 In2 Br12",
"formula_reduced": "Li3InBr6",
"formula_anonymous": "AB3C6",
"energy": -68.16745211,
"energy_per_atom": -3.4083726055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.75945211,
"band_gap": 2.8469,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047239,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.404000Z",
"spacegroup": 15
},
{
"id": "mp-1224821",
"created_at": "2022-09-04T14:44:59.097169Z",
"structure_string": "Ga4 Ni3 Pd1\n1.0\n0.016779 4.745336 -0.016779\n-0.016779 -0.016779 4.745336\n4.745336 0.016779 -0.016779\nGa Ni Pd\n4 3 1\ndirect\n0.165084 0.334916 0.665084 Ga\n0.345188 0.660454 0.148837 Ga\n0.648837 0.154812 0.339546 Ga\n0.839546 0.851163 0.845188 Ga\n0.637624 0.358227 0.861494 Ni\n0.361494 0.862376 0.641773 Ni\n0.141773 0.138506 0.137624 Ni\n0.860453 0.639547 0.360453 Pd\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ga",
"Ni",
"Pd"
],
"chemical_system": "Ga-Ni-Pd",
"density": 8.724304536759698,
"density_atomic": 0.07486956886345032,
"volume": 106.85249189280992,
"volume_molar": 8.043509334190752,
"formula_full": "Ga4 Ni3 Pd1",
"formula_reduced": "Ga4Ni3Pd",
"formula_anonymous": "AB3C4",
"energy": -38.16966589,
"energy_per_atom": -4.77120823625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.16966589,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.486000Z",
"spacegroup": 146
}
]
}