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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density_atomic&page=11533",
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"results": [
{
"id": "mp-1028433",
"created_at": "2022-09-04T14:47:57.318491Z",
"structure_string": "Te6 Mo1 W3 Se2\n1.0\n1.749076 -3.029488 0.000000\n1.749076 3.029488 0.000000\n0.000000 0.000000 39.682197\nTe Mo W Se\n6 1 3 2\ndirect\n0.000000 0.000000 0.328236 Te\n0.000000 0.000000 0.703975 Te\n0.333333 0.666667 0.423507 Te\n0.333333 0.666667 0.515813 Te\n0.000000 0.000000 0.235349 Te\n0.000000 0.000000 0.611088 Te\n0.000000 0.000000 0.469659 Mo\n0.000000 0.000000 0.093916 W\n0.333333 0.666667 0.281775 W\n0.333333 0.666667 0.657551 W\n0.333333 0.666667 0.053032 Se\n0.333333 0.666667 0.134849 Se\n",
"nsites": 12,
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"elements": [
"Te",
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"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 6.203204973951161,
"density_atomic": 0.028534983408452553,
"volume": 420.5364281531488,
"volume_molar": 21.104413042049075,
"formula_full": "Te6 Mo1 W3 Se2",
"formula_reduced": "Te6MoW3Se2",
"formula_anonymous": "AB2C3D6",
"energy": -81.75801286,
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"updated_at": "2021-11-28T01:38:17.847000Z",
"spacegroup": 156
},
{
"id": "mp-1208467",
"created_at": "2022-09-04T14:40:11.909915Z",
"structure_string": "Tb8 Al2\n1.0\n-5.595853 -5.595853 0.000000\n-5.595853 0.000000 -5.595853\n0.000000 -5.595853 -5.595853\nTb Al\n8 2\ndirect\n0.606732 0.606732 0.606732 Tb\n0.179805 0.606732 0.606732 Tb\n0.606732 0.179805 0.606732 Tb\n0.570195 0.143268 0.143268 Tb\n0.143268 0.143268 0.143268 Tb\n0.606732 0.606732 0.179805 Tb\n0.143268 0.570195 0.143268 Tb\n0.143268 0.143268 0.570195 Tb\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Al\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Tb",
"Al"
],
"chemical_system": "Al-Tb",
"density": 6.279947238686426,
"density_atomic": 0.028534555552093336,
"volume": 350.45227817702545,
"volume_molar": 21.104729488447234,
"formula_full": "Tb8 Al2",
"formula_reduced": "Tb4Al",
"formula_anonymous": "AB4",
"energy": -39.52309249,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:46.702000Z",
"spacegroup": 227
},
{
"id": "mp-680340",
"created_at": "2022-09-04T14:43:11.867368Z",
"structure_string": "Nb12 Tl6 S2 Br34\n1.0\n11.271340 8.815950 0.000000\n-11.271340 8.815950 0.000000\n0.000000 1.592191 9.522613\nNb Tl S Br\n12 6 2 34\ndirect\n0.063664 0.308997 0.498220 Nb\n0.093505 0.755391 0.380610 Nb\n0.343956 0.666114 0.474382 Nb\n0.906495 0.244609 0.619390 Nb\n0.691003 0.936336 0.001780 Nb\n0.936336 0.691003 0.501780 Nb\n0.755391 0.093505 0.880610 Nb\n0.656044 0.333886 0.525618 Nb\n0.666114 0.343956 0.974382 Nb\n0.308997 0.063664 0.998220 Nb\n0.244609 0.906495 0.119390 Nb\n0.333886 0.656044 0.025618 Nb\n0.600268 0.751261 0.639886 Tl\n0.951569 0.048431 0.250000 Tl\n0.248739 0.399732 0.860114 Tl\n0.751261 0.600268 0.139886 Tl\n0.399732 0.248739 0.360114 Tl\n0.048431 0.951569 0.750000 Tl\n0.693447 0.306553 0.750000 S\n0.306553 0.693447 0.250000 S\n0.056636 0.311004 0.237325 Br\n0.943364 0.688996 0.762675 Br\n0.187320 0.155331 0.073776 Br\n0.311004 0.056636 0.737325 Br\n0.261299 0.478923 0.501483 Br\n0.160774 0.581784 0.980989 Br\n0.637894 0.510584 0.896926 Br\n0.155331 0.187320 0.573776 Br\n0.362106 0.489416 0.103074 Br\n0.006682 0.411253 0.683251 Br\n0.312565 0.829435 0.910239 Br\n0.418216 0.839226 0.519011 Br\n0.829435 0.312565 0.410239 Br\n0.943218 0.164256 0.884468 Br\n0.835744 0.056782 0.615532 Br\n0.478923 0.261299 0.001483 Br\n0.844669 0.812680 0.426224 Br\n0.164256 0.943218 0.384468 Br\n0.588747 0.993318 0.816749 Br\n0.612972 0.387028 0.250000 Br\n0.581784 0.160774 0.480989 Br\n0.170565 0.687435 0.589761 Br\n0.387028 0.612972 0.750000 Br\n0.411253 0.006682 0.183251 Br\n0.510584 0.637894 0.396926 Br\n0.812680 0.844669 0.926224 Br\n0.993318 0.588747 0.316749 Br\n0.489416 0.362106 0.603074 Br\n0.521077 0.738701 0.998517 Br\n0.738701 0.521077 0.498517 Br\n0.839226 0.418216 0.019011 Br\n0.056782 0.835744 0.115532 Br\n0.687435 0.170565 0.089761 Br\n0.688996 0.943364 0.262675 Br\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Nb",
"Tl",
"S",
"Br"
],
"chemical_system": "Br-Nb-S-Tl",
"density": 4.494293843682126,
"density_atomic": 0.0285340199383211,
"volume": 1892.4778253020763,
"volume_molar": 21.105125646569988,
"formula_full": "Nb12 Tl6 S2 Br34",
"formula_reduced": "Nb6Tl3SBr17",
"formula_anonymous": "AB3C6D17",
"energy": -256.08734896,
"energy_per_atom": -4.742358314074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.92534896,
"band_gap": 0.3198999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7740529,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.229000Z",
"spacegroup": 15
},
{
"id": "mp-1028452",
"created_at": "2022-09-04T14:46:37.824158Z",
"structure_string": "Te6 W4 Se2\n1.0\n1.748745 -3.028915 0.000000\n1.748745 3.028915 0.000000\n0.000000 0.000000 39.699170\nTe W Se\n6 4 2\ndirect\n0.000000 0.000000 0.328198 Te\n0.000000 0.000000 0.703953 Te\n0.333333 0.666667 0.423259 Te\n0.333333 0.666667 0.516076 Te\n0.000000 0.000000 0.235377 Te\n0.000000 0.000000 0.611115 Te\n0.000000 0.000000 0.093913 W\n0.000000 0.000000 0.469661 W\n0.333333 0.666667 0.281776 W\n0.333333 0.666667 0.657550 W\n0.333333 0.666667 0.053048 Se\n0.333333 0.666667 0.134823 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Te",
"W",
"Se"
],
"chemical_system": "Se-Te-W",
"density": 6.549966432239257,
"density_atomic": 0.02853357916800571,
"volume": 420.55712426905865,
"volume_molar": 21.105451666409024,
"formula_full": "Te6 W4 Se2",
"formula_reduced": "Te3W2Se",
"formula_anonymous": "AB2C3",
"energy": -83.28180248,
"energy_per_atom": -6.940150206666666,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -79.80580248,
"band_gap": 2.0146,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.32e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.461000Z",
"spacegroup": 156
},
{
"id": "mp-1039467",
"created_at": "2022-09-04T14:42:51.168092Z",
"structure_string": "Ca4 Mg2\n1.0\n1.907436 7.058996 0.000000\n-1.907436 7.058996 0.000000\n0.000000 2.297115 7.808715\nCa Mg\n4 2\ndirect\n0.840624 0.840624 0.097369 Ca\n0.138486 0.138486 0.445428 Ca\n0.861514 0.861514 0.554572 Ca\n0.159376 0.159376 0.902631 Ca\n0.513541 0.513541 0.220475 Mg\n0.486459 0.486459 0.779525 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.6497980777513097,
"density_atomic": 0.028533087716648062,
"volume": 210.28218395372645,
"volume_molar": 21.105815184825897,
"formula_full": "Ca4 Mg2",
"formula_reduced": "Ca2Mg",
"formula_anonymous": "AB2",
"energy": -11.46091387,
"energy_per_atom": -1.9101523116666668,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0019037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.144000Z",
"spacegroup": 12
},
{
"id": "mp-1094098",
"created_at": "2022-09-04T14:41:16.053128Z",
"structure_string": "Na2 Ga2 Te4\n1.0\n-3.573215 3.573215 5.490037\n3.573215 -3.573215 5.490037\n3.573215 3.573215 -5.490037\nNa Ga Te\n2 2 4\ndirect\n0.750000 0.250000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.250000 0.750000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.375000 0.427151 0.552151 Te\n0.572849 0.125000 0.947849 Te\n0.177151 0.625000 0.052151 Te\n0.875000 0.822849 0.447849 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"Ga",
"Te"
],
"chemical_system": "Ga-Na-Te",
"density": 4.1209363083012525,
"density_atomic": 0.028532276721569227,
"volume": 280.38421462358554,
"volume_molar": 21.10641509181603,
"formula_full": "Na2 Ga2 Te4",
"formula_reduced": "NaGaTe2",
"formula_anonymous": "ABC2",
"energy": -27.68113318,
"energy_per_atom": -3.4601416475,
"energy_above_hull": null,
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"band_gap": 1.6181,
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"total_magnetization": 0.0001119,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.763000Z",
"spacegroup": 122
},
{
"id": "mp-1221667",
"created_at": "2022-09-04T14:41:01.258823Z",
"structure_string": "Mn1 Cd3 Te4\n1.0\n4.643440 0.000000 0.000000\n0.000000 6.500427 0.000000\n0.000000 0.000000 9.292051\nMn Cd Te\n1 3 4\ndirect\n0.500000 0.501232 0.500000 Mn\n0.000000 0.000332 0.253771 Cd\n0.500000 0.497578 0.000000 Cd\n0.000000 0.000332 0.746229 Cd\n0.500000 0.258710 0.259223 Te\n0.000000 0.752634 0.000000 Te\n0.500000 0.258710 0.740777 Te\n0.000000 0.730472 0.500000 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mn",
"Cd",
"Te"
],
"chemical_system": "Cd-Mn-Te",
"density": 5.343639924135121,
"density_atomic": 0.0285230969757229,
"volume": 280.4744522240732,
"volume_molar": 21.1132078859658,
"formula_full": "Mn1 Cd3 Te4",
"formula_reduced": "MnCd3Te4",
"formula_anonymous": "AB3C4",
"energy": -29.14256219,
"energy_per_atom": -3.64282027375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:11.260000Z",
"spacegroup": 25
},
{
"id": "mp-1110720",
"created_at": "2022-09-04T14:42:07.864275Z",
"structure_string": "Rb2 Pr1 Cu1 Br6\n1.0\n0.000000 5.596667 5.596667\n5.596667 0.000000 5.596667\n5.596667 5.596667 0.000000\nRb Pr Cu Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Cu\n0.759409 0.240591 0.240591 Br\n0.240591 0.240591 0.759409 Br\n0.240591 0.759409 0.759409 Br\n0.240591 0.759409 0.240591 Br\n0.759409 0.240591 0.759409 Br\n0.759409 0.759409 0.240591 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Pr",
"Cu",
"Br"
],
"chemical_system": "Br-Cu-Pr-Rb",
"density": 4.048572727700138,
"density_atomic": 0.02852210684817177,
"volume": 350.60523590461855,
"volume_molar": 21.113940818106187,
"formula_full": "Rb2 Pr1 Cu1 Br6",
"formula_reduced": "Rb2PrCuBr6",
"formula_anonymous": "ABC2D6",
"energy": -38.68099031,
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"updated_at": "2021-11-28T01:35:35.254000Z",
"spacegroup": 225
},
{
"id": "mp-29845",
"created_at": "2022-09-04T14:41:04.037073Z",
"structure_string": "Cs9 Hg9 Cl27\n1.0\n6.855760 -11.874525 0.000000\n6.855760 11.874525 0.000000\n0.000000 0.000000 9.690737\nCs Hg Cl\n9 9 27\ndirect\n0.550608 0.447597 0.135596 Cs\n0.896989 0.449392 0.468929 Cs\n0.552403 0.103011 0.802262 Cs\n0.231328 0.445262 0.827906 Cs\n0.213934 0.768672 0.161240 Cs\n0.554738 0.786066 0.494573 Cs\n0.227579 0.110230 0.476653 Cs\n0.882651 0.772421 0.809987 Cs\n0.889770 0.117349 0.143320 Cs\n0.226853 0.116269 0.978012 Hg\n0.889416 0.773147 0.311345 Hg\n0.883731 0.110584 0.644678 Hg\n0.551810 0.441048 0.652461 Hg\n0.889238 0.448190 0.985794 Hg\n0.558952 0.110762 0.319127 Hg\n0.218569 0.439943 0.307507 Hg\n0.221374 0.781431 0.640841 Hg\n0.560057 0.778626 0.974174 Hg\n0.228000 0.283597 0.139388 Cl\n0.055597 0.772000 0.472721 Cl\n0.716403 0.944403 0.806054 Cl\n0.047737 0.446327 0.163705 Cl\n0.398590 0.952263 0.497039 Cl\n0.553673 0.601410 0.830372 Cl\n0.395877 0.255609 0.798133 Cl\n0.859732 0.604123 0.131466 Cl\n0.744391 0.140268 0.464799 Cl\n0.073425 0.087140 0.829357 Cl\n0.013715 0.926575 0.162690 Cl\n0.912860 0.986285 0.496023 Cl\n0.342021 0.078733 0.132687 Cl\n0.736712 0.657979 0.466020 Cl\n0.921267 0.263288 0.799354 Cl\n0.424679 0.449015 0.487177 Cl\n0.024335 0.575321 0.820511 Cl\n0.550985 0.975665 0.153844 Cl\n0.395471 0.767460 0.866876 Cl\n0.232540 0.628011 0.533543 Cl\n0.371989 0.604529 0.200209 Cl\n0.687654 0.790669 0.153607 Cl\n0.209331 0.896985 0.820273 Cl\n0.103015 0.312346 0.486940 Cl\n0.557005 0.272762 0.412785 Cl\n0.727238 0.284242 0.079452 Cl\n0.715758 0.442995 0.746119 Cl\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Cs",
"Hg",
"Cl"
],
"chemical_system": "Cl-Cs-Hg",
"density": 4.166217549145514,
"density_atomic": 0.028520284855626476,
"volume": 1577.8243530103596,
"volume_molar": 21.115289663076254,
"formula_full": "Cs9 Hg9 Cl27",
"formula_reduced": "CsHgCl3",
"formula_anonymous": "ABC3",
"energy": -130.7556078,
"energy_per_atom": -2.9056801733333333,
"energy_above_hull": null,
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"energy_uncorrected": -114.1776078,
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"updated_at": "2021-11-28T01:35:11.390000Z",
"spacegroup": 145
},
{
"id": "mp-30952",
"created_at": "2022-09-04T14:46:08.750278Z",
"structure_string": "Ga2 Cl6\n1.0\n3.742995 6.250777 0.000000\n-3.742995 6.250777 0.000000\n0.000000 4.416121 5.995048\nGa Cl\n2 6\ndirect\n0.344749 0.344749 0.084305 Ga\n0.655251 0.655251 0.915695 Ga\n0.278747 0.721253 0.000000 Cl\n0.721253 0.278747 0.000000 Cl\n0.689436 0.689436 0.164912 Cl\n0.310564 0.310564 0.835088 Cl\n0.813092 0.813092 0.569365 Cl\n0.186908 0.186908 0.430635 Cl\n",
"nsites": 8,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cl-Ga",
"density": 2.0845779651366794,
"density_atomic": 0.028517672301736057,
"volume": 280.52780449100635,
"volume_molar": 21.117224071732505,
"formula_full": "Ga2 Cl6",
"formula_reduced": "GaCl3",
"formula_anonymous": "AB3",
"energy": -29.69042461,
"energy_per_atom": -3.71130307625,
"energy_above_hull": null,
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"total_magnetization": 9.06e-05,
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"updated_at": "2021-11-28T01:37:27.990000Z",
"spacegroup": 12
},
{
"id": "mp-1209568",
"created_at": "2022-09-04T14:40:43.224814Z",
"structure_string": "Pr8 Ru2\n1.0\n-5.596974 -5.596974 0.000000\n-5.596974 0.000000 -5.596974\n0.000000 -5.596974 -5.596974\nPr Ru\n8 2\ndirect\n0.613230 0.613230 0.613230 Pr\n0.160309 0.613230 0.613230 Pr\n0.613230 0.160309 0.613230 Pr\n0.589691 0.136770 0.136770 Pr\n0.136770 0.136770 0.136770 Pr\n0.613230 0.613230 0.160309 Pr\n0.136770 0.589691 0.136770 Pr\n0.136770 0.136770 0.589691 Pr\n0.000000 0.000000 0.000000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 10,
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"elements": [
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"Ru"
],
"chemical_system": "Pr-Ru",
"density": 6.295283603209967,
"density_atomic": 0.02851741370156103,
"volume": 350.6629354488975,
"volume_molar": 21.117415565880542,
"formula_full": "Pr8 Ru2",
"formula_reduced": "Pr4Ru",
"formula_anonymous": "AB4",
"energy": -54.00495459,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.00495459,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.517000Z",
"spacegroup": 227
},
{
"id": "mp-23169",
"created_at": "2022-09-04T14:41:55.275535Z",
"structure_string": "Pr4 Br10\n1.0\n4.170369 0.000000 0.000000\n0.000000 8.532161 0.000000\n0.000000 0.767862 13.797285\nPr Br\n4 10\ndirect\n0.250000 0.906157 0.153630 Pr\n0.750000 0.093843 0.846370 Pr\n0.250000 0.416793 0.656574 Pr\n0.750000 0.583207 0.343426 Pr\n0.250000 0.363848 0.281779 Br\n0.750000 0.636152 0.718221 Br\n0.250000 0.864164 0.929292 Br\n0.750000 0.135836 0.070708 Br\n0.750000 0.317798 0.513468 Br\n0.250000 0.682202 0.486532 Br\n0.750000 0.942040 0.310442 Br\n0.250000 0.057960 0.689558 Br\n0.750000 0.657720 0.124347 Br\n0.250000 0.342280 0.875653 Br\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Pr",
"Br"
],
"chemical_system": "Br-Pr",
"density": 4.60906489144044,
"density_atomic": 0.028516805588194735,
"volume": 490.9385785410572,
"volume_molar": 21.117865889204012,
"formula_full": "Pr4 Br10",
"formula_reduced": "Pr2Br5",
"formula_anonymous": "A2B5",
"energy": -66.72180111,
"energy_per_atom": -4.765842936428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.38180111,
"band_gap": 0.2816999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0013567,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.696000Z",
"spacegroup": 11
}
]
}