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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=10381",
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"results": [
{
"id": "mp-1372792",
"created_at": "2022-09-04T14:43:00.257076Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.785856 0.000000 0.000000\n2.893253 5.102729 0.000000\n1.472821 1.008108 9.613033\nLi Mn Co O\n9 2 5 16\ndirect\n0.251093 0.124753 0.244115 Li\n0.247959 0.377795 0.752244 Li\n0.248617 0.624904 0.244962 Li\n0.753020 0.620841 0.247901 Li\n0.749302 0.874620 0.754891 Li\n0.753831 0.131973 0.244447 Li\n0.245202 0.868222 0.755180 Li\n0.749779 0.375085 0.755835 Li\n0.999880 0.500022 0.000009 Li\n0.000709 0.000165 0.999540 Mn\n0.500537 0.750506 0.500063 Mn\n0.000226 0.250213 0.499297 Co\n0.000029 0.749841 0.500593 Co\n0.500158 0.499949 0.000042 Co\n0.500042 0.999690 0.000166 Co\n0.499465 0.249483 0.499965 Co\n0.141057 0.833319 0.111552 O\n0.137242 0.083768 0.616201 O\n0.140183 0.303655 0.107394 O\n0.605699 0.297570 0.102902 O\n0.615453 0.566034 0.617185 O\n0.644705 0.844408 0.115948 O\n0.140974 0.566091 0.618668 O\n0.618577 0.044223 0.613797 O\n0.382650 0.457140 0.384343 O\n0.393676 0.702935 0.898755 O\n0.383615 0.932515 0.384591 O\n0.857349 0.932275 0.384004 O\n0.857141 0.166432 0.889407 O\n0.864068 0.419536 0.380965 O\n0.357072 0.156034 0.883008 O\n0.860690 0.696001 0.892030 O\n",
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"elements": [
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],
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"density": 4.230168986700677,
"density_atomic": 0.11275074508039197,
"volume": 283.81187172806534,
"volume_molar": 5.341109502829606,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -145.71890137,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:05.378000Z",
"spacegroup": 1
},
{
"id": "mp-1214097",
"created_at": "2022-09-04T14:43:00.216339Z",
"structure_string": "Ce8 Mg2\n1.0\n0.000000 5.488861 5.488861\n5.488861 0.000000 5.488861\n5.488861 5.488861 0.000000\nCe Mg\n8 2\ndirect\n0.408774 0.408774 0.408774 Ce\n0.408774 0.408774 0.773678 Ce\n0.408774 0.773678 0.408774 Ce\n0.841226 0.841226 0.476322 Ce\n0.841226 0.841226 0.841226 Ce\n0.773678 0.408774 0.408774 Ce\n0.841226 0.476322 0.841226 Ce\n0.476322 0.841226 0.841226 Ce\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n",
"nsites": 10,
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"elements": [
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg",
"density": 5.872009378125551,
"density_atomic": 0.03023592823091897,
"volume": 330.73236328739847,
"volume_molar": 19.917168456041697,
"formula_full": "Ce8 Mg2",
"formula_reduced": "Ce4Mg",
"formula_anonymous": "AB4",
"energy": -43.86192067,
"energy_per_atom": -4.3861920670000005,
"energy_above_hull": null,
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"energy_uncorrected": -43.86192067,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:07.381000Z",
"spacegroup": 227
},
{
"id": "mp-1358036",
"created_at": "2022-09-04T14:42:59.194333Z",
"structure_string": "Mg6 Ag12 O24\n1.0\n3.239578 5.399966 0.000000\n-3.239578 5.399966 0.000000\n0.000000 0.169643 15.492807\nMg Ag O\n6 12 24\ndirect\n0.154079 0.154079 0.958082 Mg\n0.833372 0.833372 0.666006 Mg\n0.666077 0.666077 0.833203 Mg\n0.166653 0.166653 0.334215 Mg\n0.000115 0.000115 0.500296 Mg\n0.331683 0.331683 0.166538 Mg\n0.162890 0.666444 0.832103 Ag\n0.489596 0.489596 0.621186 Ag\n0.499578 0.499578 0.999248 Ag\n0.666444 0.162890 0.832103 Ag\n0.500077 0.999744 0.500155 Ag\n0.822265 0.822265 0.290960 Ag\n0.999744 0.500077 0.500155 Ag\n0.840748 0.329836 0.168016 Ag\n0.175955 0.175955 0.709869 Ag\n0.329836 0.840748 0.168016 Ag\n0.510799 0.510799 0.377357 Ag\n0.839148 0.839148 0.043365 Ag\n0.347475 0.803004 0.912640 O\n0.497341 0.497341 0.765079 O\n0.803004 0.347475 0.912640 O\n0.333254 0.333254 0.913461 O\n0.691130 0.117652 0.577348 O\n0.987494 0.987494 0.752735 O\n0.831191 0.831191 0.430024 O\n0.546635 0.976214 0.755748 O\n0.117652 0.691130 0.577348 O\n0.834561 0.834561 0.901357 O\n0.682105 0.682105 0.578119 O\n0.976214 0.546635 0.755748 O\n0.026597 0.451885 0.243809 O\n0.318394 0.318394 0.422265 O\n0.881172 0.309872 0.423270 O\n0.451885 0.026597 0.243809 O\n0.171038 0.171038 0.088867 O\n0.168704 0.168704 0.569975 O\n0.013632 0.013632 0.247801 O\n0.309872 0.881172 0.423270 O\n0.654019 0.654019 0.090183 O\n0.214793 0.646844 0.088272 O\n0.502178 0.502178 0.237395 O\n0.646844 0.214793 0.088272 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
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"Ag",
"O"
],
"chemical_system": "Ag-Mg-O",
"density": 5.588433283120556,
"density_atomic": 0.07748358700467965,
"volume": 542.0502795961601,
"volume_molar": 7.772150196965313,
"formula_full": "Mg6 Ag12 O24",
"formula_reduced": "Mg(AgO2)2",
"formula_anonymous": "AB2C4",
"energy": -205.61641581,
"energy_per_atom": -4.895628947857143,
"energy_above_hull": null,
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"energy_uncorrected": -189.12841581,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:06.546000Z",
"spacegroup": 8
},
{
"id": "mp-1025158",
"created_at": "2022-09-04T14:42:59.181976Z",
"structure_string": "K2 Pu1 O4\n1.0\n-2.169635 2.169635 6.678967\n2.169635 -2.169635 6.678967\n2.169635 2.169635 -6.678967\nK Pu O\n2 1 4\ndirect\n0.351942 0.351942 0.000000 K\n0.648058 0.648058 0.000000 K\n0.000000 0.000000 0.000000 Pu\n0.143711 0.143711 0.000000 O\n0.856289 0.856289 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"K",
"Pu",
"O"
],
"chemical_system": "K-O-Pu",
"density": 5.0993192123880675,
"density_atomic": 0.05566156265798376,
"volume": 125.76003377792271,
"volume_molar": 10.819208934185786,
"formula_full": "K2 Pu1 O4",
"formula_reduced": "K2PuO4",
"formula_anonymous": "AB2C4",
"energy": -55.53312443,
"energy_per_atom": -7.93330349,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -52.78512443,
"band_gap": 0.0,
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"total_magnetization": 2.0013571,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.036000Z",
"spacegroup": 139
},
{
"id": "mp-1074346",
"created_at": "2022-09-04T14:42:59.258316Z",
"structure_string": "Mg8 Si6\n1.0\n5.602973 0.000000 0.000000\n-2.364504 6.905057 0.000000\n-0.278963 -2.919964 7.004196\nMg Si\n8 6\ndirect\n0.159023 0.823090 0.753232 Mg\n0.223061 0.108576 0.180803 Mg\n0.591931 0.340361 0.612832 Mg\n0.965291 0.025898 0.512512 Mg\n0.375357 0.823225 0.379443 Mg\n0.727302 0.520541 0.281320 Mg\n0.789558 0.161762 0.912107 Mg\n0.599965 0.734358 0.998054 Mg\n0.734720 0.141469 0.268285 Si\n0.117842 0.425264 0.778319 Si\n0.358334 0.273714 0.915225 Si\n0.052464 0.678960 0.051833 Si\n0.165651 0.446095 0.470829 Si\n0.639560 0.746846 0.635305 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.224105580227107,
"density_atomic": 0.051663514624209886,
"volume": 270.98427394716003,
"volume_molar": 11.656467438972848,
"formula_full": "Mg8 Si6",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -44.61578039,
"energy_per_atom": -3.186841456428571,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:01.233000Z",
"spacegroup": 1
},
{
"id": "mp-1017336",
"created_at": "2022-09-04T14:42:59.250816Z",
"structure_string": "Na2 Mg12 W2\n1.0\n4.424878 0.000000 0.000000\n0.000000 8.729002 0.000000\n0.000000 0.000000 8.775380\nNa Mg W\n2 12 2\ndirect\n0.500000 0.500000 0.370779 Na\n0.500000 0.000000 0.870779 Na\n0.500000 0.753494 0.126023 Mg\n0.500000 0.246506 0.126023 Mg\n0.000000 0.728400 0.875510 Mg\n0.000000 0.271600 0.875510 Mg\n0.000000 0.500000 0.106620 Mg\n0.000000 0.500000 0.642857 Mg\n0.500000 0.253494 0.626023 Mg\n0.500000 0.746506 0.626023 Mg\n0.000000 0.228400 0.375510 Mg\n0.000000 0.771600 0.375510 Mg\n0.000000 0.000000 0.606620 Mg\n0.000000 0.000000 0.142857 Mg\n0.500000 0.500000 0.876682 W\n0.500000 0.000000 0.376682 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mg",
"W"
],
"chemical_system": "Mg-Na-W",
"density": 3.4554386472427487,
"density_atomic": 0.04720501682608261,
"volume": 338.9470246128453,
"volume_molar": 12.75741682751087,
"formula_full": "Na2 Mg12 W2",
"formula_reduced": "NaMg6W",
"formula_anonymous": "ABC6",
"energy": -42.9369272,
"energy_per_atom": -2.68355795,
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"updated_at": "2021-11-28T01:36:03.350000Z",
"spacegroup": 38
},
{
"id": "mp-568718",
"created_at": "2022-09-04T14:42:59.180521Z",
"structure_string": "Hf2 Al6\n1.0\n-1.999424 1.999424 8.608668\n1.999424 -1.999424 8.608668\n1.999424 1.999424 -8.608668\nHf Al\n2 6\ndirect\n0.119753 0.119753 0.000000 Hf\n0.880247 0.880247 0.000000 Hf\n0.374492 0.374492 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.625508 0.625508 0.000000 Al\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Al-Hf",
"density": 6.258946848105553,
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"volume": 137.65936194030976,
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"formula_full": "Hf2 Al6",
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"formula_anonymous": "AB3",
"energy": -45.55022144,
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"updated_at": "2021-11-28T01:36:08.852000Z",
"spacegroup": 139
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{
"id": "mp-1220748",
"created_at": "2022-09-04T14:43:08.066776Z",
"structure_string": "Nb12 Al3 Ge1\n1.0\n5.198895 0.000000 0.000000\n0.000000 5.202153 0.000000\n0.000000 0.000000 10.393608\nNb Al Ge\n12 3 1\ndirect\n0.500000 0.000000 0.375101 Nb\n0.500000 0.000000 0.874959 Nb\n0.750684 0.500000 0.000000 Nb\n0.750064 0.500000 0.500000 Nb\n0.000000 0.749696 0.250228 Nb\n0.000000 0.749696 0.749772 Nb\n0.500000 0.000000 0.125041 Nb\n0.500000 0.000000 0.624899 Nb\n0.249316 0.500000 0.000000 Nb\n0.249936 0.500000 0.500000 Nb\n0.000000 0.250304 0.250228 Nb\n0.000000 0.250304 0.749772 Nb\n0.500000 0.500000 0.250137 Al\n0.500000 0.500000 0.749863 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Ge\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Al",
"Ge"
],
"chemical_system": "Al-Ge-Nb",
"density": 7.49317328659914,
"density_atomic": 0.05691929105592865,
"volume": 281.0997765990878,
"volume_molar": 10.580140139276631,
"formula_full": "Nb12 Al3 Ge1",
"formula_reduced": "Nb12Al3Ge",
"formula_anonymous": "AB3C12",
"energy": -140.22598668,
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"updated_at": "2021-11-28T01:35:55.996000Z",
"spacegroup": 47
},
{
"id": "mp-1183635",
"created_at": "2022-09-04T14:43:08.075357Z",
"structure_string": "Cd3 Pd1\n1.0\n-2.076920 2.076920 4.500834\n2.076920 -2.076920 4.500834\n2.076920 2.076920 -4.500834\nCd Pd\n3 1\ndirect\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cd-Pd",
"density": 9.48636861680922,
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"volume": 77.65913051374584,
"volume_molar": 11.691855381324714,
"formula_full": "Cd3 Pd1",
"formula_reduced": "Cd3Pd",
"formula_anonymous": "AB3",
"energy": -8.82301562,
"energy_per_atom": -2.205753905,
"energy_above_hull": null,
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"energy_uncorrected": -8.82301562,
"band_gap": 0.0,
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"total_magnetization": 1.39e-05,
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"updated_at": "2021-11-28T01:36:03.194000Z",
"spacegroup": 139
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{
"id": "mp-758988",
"created_at": "2022-09-04T14:43:08.099772Z",
"structure_string": "Li2 Cr1 P2 O8\n1.0\n2.433508 -4.214959 0.000000\n2.433508 4.214959 0.000000\n0.000000 0.000000 7.417084\nLi Cr P O\n2 1 2 8\ndirect\n0.333333 0.666667 0.181631 Li\n0.666667 0.333333 0.818369 Li\n0.000000 0.000000 0.500000 Cr\n0.333333 0.666667 0.722834 P\n0.666667 0.333333 0.277166 P\n0.041686 0.689380 0.655119 O\n0.333333 0.666667 0.926148 O\n0.310620 0.352306 0.655119 O\n0.647694 0.958314 0.655119 O\n0.352306 0.041686 0.344881 O\n0.689380 0.647694 0.344881 O\n0.666667 0.333333 0.073852 O\n0.958314 0.310620 0.344881 O\n",
"nsites": 13,
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"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.7918730402910765,
"density_atomic": 0.08543858091098917,
"volume": 152.1560852414384,
"volume_molar": 7.048502790880774,
"formula_full": "Li2 Cr1 P2 O8",
"formula_reduced": "Li2Cr(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -96.71297936,
"energy_per_atom": -7.439459950769232,
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"updated_at": "2021-11-28T01:36:08.129000Z",
"spacegroup": 147
},
{
"id": "mp-1229297",
"created_at": "2022-09-04T14:42:59.165848Z",
"structure_string": "Ce12 Al12 Pd8 Pt4\n1.0\n0.000000 -4.444347 0.000000\n-7.211220 0.000000 -0.027491\n-0.088186 0.000000 -23.374864\nCe Al Pd Pt\n12 12 8 4\ndirect\n0.750000 0.469533 0.060266 Ce\n0.750000 0.468448 0.393280 Ce\n0.750000 0.469172 0.726636 Ce\n0.750000 0.968564 0.106696 Ce\n0.750000 0.966892 0.440012 Ce\n0.750000 0.967722 0.773755 Ce\n0.250000 0.528040 0.274361 Ce\n0.250000 0.527633 0.607726 Ce\n0.250000 0.527457 0.940881 Ce\n0.250000 0.028584 0.226034 Ce\n0.250000 0.032221 0.559563 Ce\n0.250000 0.031877 0.892603 Ce\n0.750000 0.352392 0.190395 Al\n0.750000 0.349922 0.523153 Al\n0.750000 0.349479 0.856412 Al\n0.750000 0.852649 0.309609 Al\n0.750000 0.854369 0.643598 Al\n0.750000 0.854287 0.976543 Al\n0.250000 0.649151 0.144911 Al\n0.250000 0.647477 0.477758 Al\n0.250000 0.648390 0.810988 Al\n0.250000 0.149723 0.021944 Al\n0.250000 0.149169 0.355245 Al\n0.250000 0.149188 0.688975 Al\n0.750000 0.713255 0.537005 Pd\n0.750000 0.713319 0.870224 Pd\n0.250000 0.785043 0.037007 Pd\n0.250000 0.784720 0.370280 Pd\n0.250000 0.785318 0.703758 Pd\n0.250000 0.285462 0.129458 Pd\n0.250000 0.285341 0.462646 Pd\n0.250000 0.285274 0.795992 Pd\n0.750000 0.216838 0.296412 Pt\n0.750000 0.218210 0.629437 Pt\n0.750000 0.218529 0.962536 Pt\n0.750000 0.716355 0.203902 Pt\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Al",
"Pd",
"Pt"
],
"chemical_system": "Al-Ce-Pd-Pt",
"density": 8.061519354661693,
"density_atomic": 0.04805548328059127,
"volume": 749.1340746653096,
"volume_molar": 12.53164123818568,
"formula_full": "Ce12 Al12 Pd8 Pt4",
"formula_reduced": "Ce3Al3Pd2Pt",
"formula_anonymous": "AB2C3D3",
"energy": -211.9073454,
"energy_per_atom": -5.88631515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.9073454,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.3326496,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.811000Z",
"spacegroup": 6
},
{
"id": "mp-1187740",
"created_at": "2022-09-04T14:43:08.148373Z",
"structure_string": "Y2 Mg1 Hg1\n1.0\n0.000000 3.754902 3.754902\n3.754902 0.000000 3.754902\n3.754902 3.754902 0.000000\nY Mg Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Y\n0.250000 0.250000 0.250000 Y\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Hg"
],
"chemical_system": "Hg-Mg-Y",
"density": 6.315563945833907,
"density_atomic": 0.03777758360984436,
"volume": 105.88289715167623,
"volume_molar": 15.941042768099933,
"formula_full": "Y2 Mg1 Hg1",
"formula_reduced": "Y2MgHg",
"formula_anonymous": "ABC2",
"energy": -16.00397483,
"energy_per_atom": -4.0009937075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.00397483,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0523304,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.955000Z",
"spacegroup": 225
}
]
}