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"results": [
{
"id": "mp-1349923",
"created_at": "2022-09-04T14:39:23.288004Z",
"structure_string": "Zn6 Sb12 O24\n1.0\n6.523112 0.000000 0.000000\n3.250855 6.402458 0.000000\n0.350322 0.092625 17.134622\nZn Sb O\n6 12 24\ndirect\n0.600247 0.212222 0.083402 Zn\n0.441549 0.673464 0.339881 Zn\n0.117128 0.206237 0.165417 Zn\n0.721454 0.248316 0.652050 Zn\n0.571435 0.484860 0.496494 Zn\n0.835931 0.870850 0.792222 Zn\n0.129559 0.739043 0.177000 Sb\n0.016166 0.428998 0.357869 Sb\n0.049327 0.332589 0.995933 Sb\n0.631613 0.725324 0.171308 Sb\n0.519232 0.006349 0.534102 Sb\n0.306862 0.898135 0.717650 Sb\n0.045632 0.997483 0.464231 Sb\n0.779076 0.405501 0.826496 Sb\n0.677470 0.066808 0.298720 Sb\n0.340175 0.329002 0.822356 Sb\n0.982250 0.564448 0.626925 Sb\n0.310817 0.765153 0.941382 Sb\n0.271347 0.312185 0.077542 O\n0.992974 0.411664 0.243544 O\n0.876573 0.246421 0.074062 O\n0.672975 0.995579 0.161886 O\n0.719685 0.431827 0.391077 O\n0.427511 0.578619 0.232816 O\n0.283919 0.062287 0.621630 O\n0.624239 0.807801 0.285804 O\n0.295701 0.710110 0.443107 O\n0.292850 0.910191 0.139480 O\n0.181083 0.122605 0.384424 O\n0.010972 0.931110 0.267026 O\n0.957151 0.069302 0.731428 O\n0.799790 0.866907 0.599362 O\n0.750517 0.482803 0.590311 O\n0.491307 0.042360 0.770864 O\n0.584877 0.289241 0.896484 O\n0.798692 0.959495 0.409571 O\n0.532450 0.421319 0.748595 O\n0.529513 0.269195 0.558223 O\n0.243430 0.067473 0.941060 O\n0.123474 0.759728 0.853986 O\n0.866759 0.608178 0.737257 O\n0.596293 0.688819 0.877021 O\n",
"nsites": 42,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "O-Sb-Zn",
"density": 5.192154511269011,
"density_atomic": 0.05869122698068615,
"volume": 715.6095069169567,
"volume_molar": 10.260717094876442,
"formula_full": "Zn6 Sb12 O24",
"formula_reduced": "Zn(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -244.91410566,
"energy_per_atom": -5.83128823,
"energy_above_hull": null,
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"energy_uncorrected": -228.42610566,
"band_gap": 2.0461,
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"total_magnetization": 0.000488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.694000Z",
"spacegroup": 1
},
{
"id": "mp-1100149",
"created_at": "2022-09-04T14:39:17.914783Z",
"structure_string": "Cs1 Rb1 Mg6\n1.0\n3.185670 -8.361789 0.000000\n3.185670 8.361789 0.000000\n0.000000 0.000000 5.549269\nCs Rb Mg\n1 1 6\ndirect\n0.314564 0.685436 0.500000 Cs\n0.815688 0.184312 0.500000 Rb\n0.323397 0.174441 0.500000 Mg\n0.825559 0.676603 0.500000 Mg\n0.220592 0.272171 0.000000 Mg\n0.727829 0.779408 0.000000 Mg\n0.638466 0.361534 0.000000 Mg\n0.133908 0.866092 0.000000 Mg\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"Rb",
"Mg"
],
"chemical_system": "Cs-Mg-Rb",
"density": 2.0456303250030876,
"density_atomic": 0.02705977763808176,
"volume": 295.64174942596134,
"volume_molar": 22.254952869697355,
"formula_full": "Cs1 Rb1 Mg6",
"formula_reduced": "CsRbMg6",
"formula_anonymous": "ABC6",
"energy": -9.27478075,
"energy_per_atom": -1.15934759375,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -9.27478075,
"band_gap": 0.0,
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"total_magnetization": 0.0231899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.691000Z",
"spacegroup": 38
},
{
"id": "mp-1247719",
"created_at": "2022-09-04T14:39:46.650662Z",
"structure_string": "Ca8 Mn6 Cr2 O21\n1.0\n7.785207 0.000000 0.014949\n0.000000 7.785601 0.000000\n0.016451 0.000000 7.697138\nCa Mn Cr O\n8 6 2 21\ndirect\n0.231686 0.265483 0.247847 Ca\n0.265284 0.271580 0.695211 Ca\n0.231686 0.734517 0.247847 Ca\n0.265284 0.728420 0.695211 Ca\n0.737356 0.257462 0.256725 Ca\n0.745881 0.245718 0.720366 Ca\n0.737356 0.742538 0.256725 Ca\n0.745881 0.754282 0.720366 Ca\n0.007609 0.000000 0.502568 Mn\n0.992134 0.500000 0.007900 Mn\n0.000216 0.500000 0.497771 Mn\n0.510783 0.000000 0.478582 Mn\n0.497548 0.500000 0.991403 Mn\n0.505554 0.500000 0.495715 Mn\n0.020388 0.000000 0.988431 Cr\n0.478800 0.000000 0.000267 Cr\n0.962755 0.000000 0.766989 O\n0.010347 0.500000 0.254281 O\n0.010428 0.500000 0.755903 O\n0.566622 0.000000 0.231545 O\n0.526995 0.000000 0.748836 O\n0.489667 0.500000 0.745011 O\n0.242548 0.000000 0.064030 O\n0.257050 0.000000 0.482942 O\n0.252125 0.500000 0.030809 O\n0.259354 0.500000 0.482260 O\n0.762197 0.000000 0.486659 O\n0.740045 0.500000 0.036179 O\n0.748780 0.500000 0.492881 O\n0.955755 0.204180 0.068034 O\n0.012786 0.248340 0.498263 O\n0.955755 0.795820 0.068034 O\n0.012786 0.751660 0.498263 O\n0.505728 0.254864 0.019579 O\n0.499550 0.255853 0.473495 O\n0.505728 0.745136 0.019579 O\n0.499550 0.744147 0.473495 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 3.88041498143207,
"density_atomic": 0.07930707379141982,
"volume": 466.54098091314273,
"volume_molar": 7.593447182074105,
"formula_full": "Ca8 Mn6 Cr2 O21",
"formula_reduced": "Ca8Mn6Cr2O21",
"formula_anonymous": "A2B6C8D21",
"energy": -287.19425049,
"energy_per_atom": -7.76200677,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -258.76125049,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 28.0002172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.691000Z",
"spacegroup": 6
},
{
"id": "mp-570832",
"created_at": "2022-09-04T14:39:21.099294Z",
"structure_string": "Sr1 Pt5\n1.0\n2.750715 -4.764379 0.000000\n2.750715 4.764379 0.000000\n0.000000 0.000000 4.397114\nSr Pt\n1 5\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Pt\n0.666667 0.333333 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.333333 0.666667 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sr",
"Pt"
],
"chemical_system": "Pt-Sr",
"density": 15.316131466032745,
"density_atomic": 0.052059696503794266,
"volume": 115.25230462230417,
"volume_molar": 11.567760022498572,
"formula_full": "Sr1 Pt5",
"formula_reduced": "SrPt5",
"formula_anonymous": "AB5",
"energy": -35.18348597,
"energy_per_atom": -5.863914328333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.18348597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.13e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.690000Z",
"spacegroup": 191
},
{
"id": "mp-1182869",
"created_at": "2022-09-04T14:39:29.186066Z",
"structure_string": "Al4 O8\n1.0\n2.918905 0.000000 0.000000\n0.000000 4.800739 0.000000\n0.000000 0.000000 9.335692\nAl O\n4 8\ndirect\n0.250000 0.555520 0.662092 Al\n0.250000 0.944480 0.162092 Al\n0.750000 0.444480 0.337908 Al\n0.750000 0.055520 0.837908 Al\n0.750000 0.347545 0.534746 O\n0.750000 0.152455 0.034746 O\n0.250000 0.652455 0.465254 O\n0.250000 0.847545 0.965254 O\n0.750000 0.752546 0.225639 O\n0.750000 0.747454 0.725639 O\n0.250000 0.247454 0.774361 O\n0.250000 0.252546 0.274361 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.994620402438565,
"density_atomic": 0.0917290033622411,
"volume": 130.8201284234123,
"volume_molar": 6.565143563392215,
"formula_full": "Al4 O8",
"formula_reduced": "AlO2",
"formula_anonymous": "AB2",
"energy": -86.08228523999999,
"energy_per_atom": -7.173523769999999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -80.58628524,
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"updated_at": "2021-11-28T01:34:24.689000Z",
"spacegroup": 62
},
{
"id": "mp-978275",
"created_at": "2022-09-04T14:39:39.828304Z",
"structure_string": "Mg4 B28\n1.0\n-2.986994 4.056057 5.233695\n2.986994 -4.056057 5.233695\n2.986994 4.056057 -5.233695\nMg B\n4 28\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.386153 0.250000 0.136153 Mg\n0.613847 0.750000 0.863847 Mg\n0.243992 0.359055 0.884937 B\n0.377484 0.675706 0.208879 B\n0.377484 0.168605 0.701778 B\n0.758618 0.082228 0.676390 B\n0.358204 0.833926 0.524278 B\n0.599666 0.781022 0.507772 B\n0.599666 0.091894 0.818644 B\n0.905838 0.582228 0.323610 B\n0.025882 0.140945 0.884937 B\n0.190351 0.666074 0.524278 B\n0.033173 0.331395 0.208879 B\n0.033173 0.824294 0.701778 B\n0.773250 0.281022 0.181356 B\n0.773250 0.591894 0.492228 B\n0.226750 0.408106 0.507772 B\n0.226750 0.718978 0.818644 B\n0.966827 0.175706 0.298222 B\n0.966827 0.668605 0.791121 B\n0.809649 0.333926 0.475722 B\n0.974118 0.859055 0.115063 B\n0.094162 0.417772 0.676390 B\n0.400334 0.908106 0.181356 B\n0.400334 0.218978 0.492228 B\n0.641796 0.166074 0.475722 B\n0.241382 0.917772 0.323610 B\n0.622516 0.831395 0.298222 B\n0.622516 0.324294 0.791121 B\n0.756008 0.640945 0.115063 B\n",
"nsites": 32,
"nelements": 2,
"elements": [
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"B"
],
"chemical_system": "B-Mg",
"density": 2.618328347413052,
"density_atomic": 0.12616624487982753,
"volume": 253.63360881890225,
"volume_molar": 4.773179043044396,
"formula_full": "Mg4 B28",
"formula_reduced": "MgB7",
"formula_anonymous": "AB7",
"energy": -197.60234685,
"energy_per_atom": -6.1750733390625,
"energy_above_hull": null,
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"energy_uncorrected": -197.60234685,
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"updated_at": "2021-11-28T01:34:24.689000Z",
"spacegroup": 74
},
{
"id": "mp-774250",
"created_at": "2022-09-04T14:39:42.247166Z",
"structure_string": "Mn2 Al2 O6\n1.0\n0.044471 2.832591 -3.944543\n-5.243635 -0.092634 -0.004823\n-2.250372 1.747012 4.074899\nMn Al O\n2 2 6\ndirect\n0.644906 0.058438 0.285301 Mn\n0.355119 0.941554 0.714731 Mn\n0.148593 0.545184 0.299633 Al\n0.851407 0.454812 0.700363 Al\n0.784999 0.739462 0.234065 O\n0.214983 0.260547 0.765917 O\n0.082071 0.719159 0.849558 O\n0.917933 0.280834 0.150435 O\n0.447152 0.744643 0.496737 O\n0.552838 0.255367 0.503260 O\n",
"nsites": 10,
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"elements": [
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"density": 4.425479034357374,
"density_atomic": 0.10256816636663645,
"volume": 97.49613700077627,
"volume_molar": 5.87135460574919,
"formula_full": "Mn2 Al2 O6",
"formula_reduced": "MnAlO3",
"formula_anonymous": "ABC3",
"energy": -82.24187442,
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"updated_at": "2021-11-28T01:34:24.686000Z",
"spacegroup": 2
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{
"id": "mp-1110788",
"created_at": "2022-09-04T14:39:09.672954Z",
"structure_string": "Rb2 Pr1 Ag1 F6\n1.0\n0.000000 4.756180 4.756180\n4.756180 0.000000 4.756180\n4.756180 4.756180 0.000000\nRb Pr Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Ag\n0.758910 0.758910 0.241090 F\n0.758910 0.241090 0.241090 F\n0.241090 0.241090 0.758910 F\n0.758910 0.241090 0.758910 F\n0.241090 0.758910 0.241090 F\n0.241090 0.758910 0.758910 F\n",
"nsites": 10,
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"elements": [
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"Pr",
"Ag",
"F"
],
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"density": 4.118537063194807,
"density_atomic": 0.04647240596249972,
"volume": 215.181456455458,
"volume_molar": 12.95853019716579,
"formula_full": "Rb2 Pr1 Ag1 F6",
"formula_reduced": "Rb2PrAgF6",
"formula_anonymous": "ABC2D6",
"energy": -52.22022471,
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"updated_at": "2021-11-28T01:34:24.683000Z",
"spacegroup": 225
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{
"id": "mp-1219747",
"created_at": "2022-09-04T14:39:27.151910Z",
"structure_string": "Pr2 Sb2 Pd2\n1.0\n2.498375 -4.327312 0.000000\n2.498375 4.327312 0.000000\n0.000000 0.000000 7.064741\nPr Sb Pd\n2 2 2\ndirect\n0.000000 0.000000 0.272507 Pr\n0.000000 0.000000 0.727493 Pr\n0.333333 0.666667 0.960463 Sb\n0.666667 0.333333 0.039537 Sb\n0.666667 0.333333 0.451325 Pd\n0.333333 0.666667 0.548675 Pd\n",
"nsites": 6,
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"elements": [
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"Sb",
"Pd"
],
"chemical_system": "Pd-Pr-Sb",
"density": 8.024288445370692,
"density_atomic": 0.039277982777448726,
"volume": 152.75733568081486,
"volume_molar": 15.33210295987396,
"formula_full": "Pr2 Sb2 Pd2",
"formula_reduced": "PrSbPd",
"formula_anonymous": "ABC",
"energy": -31.295411980000004,
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"total_magnetization": 8.64e-05,
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"updated_at": "2021-11-28T01:34:24.682000Z",
"spacegroup": 164
},
{
"id": "mp-867250",
"created_at": "2022-09-04T14:39:05.581554Z",
"structure_string": "Li1 Zn2 Pd1\n1.0\n0.000000 3.060112 3.060112\n3.060112 0.000000 3.060112\n3.060112 3.060112 0.000000\nLi Zn Pd\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Zn\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"elements": [
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"density": 7.0748208460507085,
"density_atomic": 0.06979399047653276,
"volume": 57.31152456951066,
"volume_molar": 8.62845170319479,
"formula_full": "Li1 Zn2 Pd1",
"formula_reduced": "LiZn2Pd",
"formula_anonymous": "ABC2",
"energy": -11.47088906,
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{
"id": "mp-30810",
"created_at": "2022-09-04T14:39:38.823545Z",
"structure_string": "Th4 Ni34\n1.0\n4.164192 -7.212592 0.000000\n4.164192 7.212592 0.000000\n0.000000 0.000000 8.073903\nTh Ni\n4 34\ndirect\n0.000000 0.000000 0.250000 Th\n0.000000 0.000000 0.750000 Th\n0.333333 0.666667 0.750000 Th\n0.666667 0.333333 0.250000 Th\n0.333333 0.666667 0.101863 Ni\n0.666667 0.333333 0.601863 Ni\n0.666667 0.333333 0.898137 Ni\n0.333333 0.666667 0.398137 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.328317 0.955636 0.250000 Ni\n0.372680 0.328317 0.750000 Ni\n0.955636 0.627320 0.750000 Ni\n0.044364 0.372680 0.250000 Ni\n0.627320 0.671683 0.250000 Ni\n0.372680 0.044364 0.750000 Ni\n0.671683 0.627320 0.750000 Ni\n0.671683 0.044364 0.750000 Ni\n0.955636 0.328317 0.750000 Ni\n0.044364 0.671683 0.250000 Ni\n0.627320 0.955636 0.250000 Ni\n0.328317 0.372680 0.250000 Ni\n0.165558 0.331115 0.979977 Ni\n0.834442 0.165558 0.479977 Ni\n0.331115 0.165558 0.479977 Ni\n0.668885 0.834442 0.979977 Ni\n0.165558 0.834442 0.979977 Ni\n0.834442 0.668885 0.020023 Ni\n0.834442 0.165558 0.020023 Ni\n0.834442 0.668885 0.479977 Ni\n0.331115 0.165558 0.020023 Ni\n0.668885 0.834442 0.520023 Ni\n0.165558 0.331115 0.520023 Ni\n0.165558 0.834442 0.520023 Ni\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Th",
"Ni"
],
"chemical_system": "Ni-Th",
"density": 10.010376364765968,
"density_atomic": 0.07835161671207955,
"volume": 484.99318322478854,
"volume_molar": 7.686045307947755,
"formula_full": "Th4 Ni34",
"formula_reduced": "Th2Ni17",
"formula_anonymous": "A2B17",
"energy": -235.75983988,
"energy_per_atom": -6.2042063126315785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.75983988,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5945689,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.679000Z",
"spacegroup": 194
},
{
"id": "mp-684668",
"created_at": "2022-09-04T14:39:06.814494Z",
"structure_string": "Ca2 C4\n1.0\n3.897343 0.000000 0.000000\n0.000000 4.407233 0.000000\n0.000000 0.000000 5.904349\nCa C\n2 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.886657 0.564468 C\n0.500000 0.613343 0.064468 C\n0.500000 0.386657 0.935532 C\n0.000000 0.113343 0.435532 C\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ca",
"C"
],
"chemical_system": "C-Ca",
"density": 2.09906746289914,
"density_atomic": 0.059162237387634445,
"volume": 101.41604281608974,
"volume_molar": 10.17902808601132,
"formula_full": "Ca2 C4",
"formula_reduced": "CaC2",
"formula_anonymous": "AB2",
"energy": -40.51475759,
"energy_per_atom": -6.752459598333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.51475759,
"band_gap": 2.8643,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.678000Z",
"spacegroup": 58
}
]
}