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{
"id": "mp-1218148",
"created_at": "2022-09-04T14:42:12.082560Z",
"structure_string": "Sr2 La2 V2 Fe2 O12\n1.0\n-3.878411 -0.005273 -3.953947\n0.001363 -3.963926 -3.960598\n-3.896407 -7.928646 3.962947\nSr La V Fe O\n2 2 2 2 12\ndirect\n0.374554 0.250128 0.125284 Sr\n0.874397 0.250213 0.625235 Sr\n0.122356 0.751777 0.376698 La\n0.622506 0.749822 0.876782 La\n0.249187 0.499988 0.750664 V\n0.749034 0.500422 0.250485 V\n0.499808 0.000316 0.500120 Fe\n0.999798 0.000153 0.999760 Fe\n0.627639 0.250234 0.374356 O\n0.127093 0.250330 0.874093 O\n0.626449 0.748418 0.374147 O\n0.127383 0.747808 0.874326 O\n0.113776 0.256803 0.371873 O\n0.614141 0.257151 0.871799 O\n0.873356 0.748652 0.125060 O\n0.374014 0.749009 0.625739 O\n0.874605 0.250794 0.125885 O\n0.373657 0.252397 0.625341 O\n0.388268 0.742379 0.126146 O\n0.887979 0.743207 0.626207 O\n",
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{
"id": "mp-772426",
"created_at": "2022-09-04T14:42:12.092336Z",
"structure_string": "Li8 Cr12 O40\n1.0\n16.918147 0.000000 0.000000\n0.000000 6.796954 0.000000\n0.000000 5.053920 7.275358\nLi Cr O\n8 12 40\ndirect\n0.672338 0.076455 0.973476 Li\n0.394683 0.477731 0.866275 Li\n0.894683 0.522269 0.633725 Li\n0.172338 0.923545 0.526524 Li\n0.827662 0.076455 0.473476 Li\n0.105317 0.477731 0.366275 Li\n0.605317 0.522269 0.133725 Li\n0.327662 0.923545 0.026524 Li\n0.089410 0.261536 0.895576 Cr\n0.773324 0.576285 0.948201 Cr\n0.998031 0.901869 0.733780 Cr\n0.498031 0.098131 0.766220 Cr\n0.589410 0.738464 0.604424 Cr\n0.726676 0.576285 0.448201 Cr\n0.273324 0.423715 0.551799 Cr\n0.410590 0.261536 0.395576 Cr\n0.501969 0.901869 0.233780 Cr\n0.001969 0.098131 0.266220 Cr\n0.226676 0.423715 0.051799 Cr\n0.910590 0.738464 0.104424 Cr\n0.996172 0.804070 0.971882 O\n0.149240 0.477646 0.889066 O\n0.857493 0.975983 0.014083 O\n0.295204 0.629704 0.943218 O\n0.470050 0.325735 0.767947 O\n0.737625 0.838901 0.870862 O\n0.432839 0.885463 0.877701 O\n0.810760 0.575824 0.777904 O\n0.565015 0.642729 0.810947 O\n0.065015 0.357271 0.689053 O\n0.586220 0.009049 0.858513 O\n0.310760 0.424176 0.722096 O\n0.970050 0.674265 0.732053 O\n0.649240 0.522354 0.610934 O\n0.086220 0.990951 0.641487 O\n0.932839 0.114537 0.622299 O\n0.237625 0.161099 0.629138 O\n0.503828 0.804070 0.471882 O\n0.795204 0.370296 0.556782 O\n0.357493 0.024017 0.485917 O\n0.642507 0.975983 0.514083 O\n0.204796 0.629704 0.443218 O\n0.496172 0.195930 0.528118 O\n0.762375 0.838901 0.370862 O\n0.067161 0.885463 0.377701 O\n0.913780 0.009049 0.358513 O\n0.350760 0.477646 0.389066 O\n0.029950 0.325735 0.267947 O\n0.689240 0.575824 0.277904 O\n0.413780 0.990951 0.141487 O\n0.934985 0.642729 0.310947 O\n0.434985 0.357271 0.189053 O\n0.189240 0.424176 0.222096 O\n0.567161 0.114537 0.122299 O\n0.262375 0.161099 0.129138 O\n0.529950 0.674265 0.232053 O\n0.704796 0.370296 0.056782 O\n0.142507 0.024017 0.985917 O\n0.850760 0.522354 0.110934 O\n0.003828 0.195930 0.028118 O\n",
"nsites": 60,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 2.618924094616222,
"density_atomic": 0.07171826206860557,
"volume": 836.6069989621903,
"volume_molar": 8.396941847585808,
"formula_full": "Li8 Cr12 O40",
"formula_reduced": "Li2Cr3O10",
"formula_anonymous": "A2B3C10",
"energy": -431.41892432,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:40.387000Z",
"spacegroup": 14
},
{
"id": "mp-1186989",
"created_at": "2022-09-04T14:42:12.098840Z",
"structure_string": "Sc1 Os3\n1.0\n-1.964975 1.964975 4.021791\n1.964975 -1.964975 4.021791\n1.964976 1.964975 -4.021791\nSc Os\n1 3\ndirect\n0.000000 0.000000 0.000000 Sc\n0.750000 0.250000 0.500000 Os\n0.250000 0.750000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n",
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"elements": [
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"Os"
],
"chemical_system": "Os-Sc",
"density": 16.458355511408694,
"density_atomic": 0.06439710338047486,
"volume": 62.114595067529024,
"volume_molar": 9.351570868676538,
"formula_full": "Sc1 Os3",
"formula_reduced": "ScOs3",
"formula_anonymous": "AB3",
"energy": -39.59719009,
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"updated_at": "2021-11-28T01:35:47.937000Z",
"spacegroup": 139
},
{
"id": "mp-1177425",
"created_at": "2022-09-04T14:42:12.102838Z",
"structure_string": "Li4 Fe3 Co3 Te2 O16\n1.0\n5.964257 0.000000 0.000000\n-2.964837 5.194682 0.000000\n-0.019647 -0.132400 9.762190\nLi Fe Co Te O\n4 3 3 2 16\ndirect\n0.669256 0.333485 0.088472 Li\n0.001691 0.002860 0.014135 Li\n0.003207 0.009486 0.516099 Li\n0.336177 0.669481 0.589579 Li\n0.828466 0.659658 0.786160 Fe\n0.659473 0.828341 0.287064 Fe\n0.167927 0.825599 0.287473 Fe\n0.827030 0.170297 0.788492 Co\n0.343239 0.171105 0.788159 Co\n0.170769 0.343446 0.288601 Co\n0.664695 0.329793 0.517203 Te\n0.327851 0.661332 0.014893 Te\n0.825368 0.167087 0.410580 O\n0.523910 0.040184 0.649137 O\n0.678129 0.334306 0.886322 O\n0.991348 0.004818 0.705786 O\n0.995875 0.993031 0.202918 O\n0.341693 0.164952 0.412322 O\n0.964269 0.486552 0.646779 O\n0.527097 0.489777 0.645388 O\n0.164764 0.334275 0.911696 O\n0.825925 0.650620 0.405734 O\n0.485016 0.522643 0.145136 O\n0.038093 0.526154 0.146352 O\n0.340865 0.678376 0.391070 O\n0.652221 0.820722 0.909128 O\n0.479656 0.960682 0.148231 O\n0.166290 0.820941 0.909252 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Fe",
"Co",
"Te",
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],
"chemical_system": "Co-Fe-Li-O-Te",
"density": 4.849414876385967,
"density_atomic": 0.09257537067340907,
"volume": 302.45625587370824,
"volume_molar": 6.5051219521930275,
"formula_full": "Li4 Fe3 Co3 Te2 O16",
"formula_reduced": "Li4Fe3Co3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -188.11452935,
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"updated_at": "2021-11-28T01:35:37.876000Z",
"spacegroup": 1
},
{
"id": "mp-631696",
"created_at": "2022-09-04T14:42:12.109771Z",
"structure_string": "Ca2 Co1 W1\n1.0\n0.000000 3.401805 3.401805\n3.401805 0.000000 3.401805\n3.401805 3.401805 0.000000\nCa Co W\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Ca\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 W\n",
"nsites": 4,
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],
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"density": 6.810800611535805,
"density_atomic": 0.050804449545216006,
"volume": 78.73326127547148,
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"formula_full": "Ca2 Co1 W1",
"formula_reduced": "Ca2CoW",
"formula_anonymous": "ABC2",
"energy": -20.07079948,
"energy_per_atom": -5.01769987,
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"updated_at": "2021-11-28T01:35:40.244000Z",
"spacegroup": 216
},
{
"id": "mp-1029179",
"created_at": "2022-09-04T14:41:13.898132Z",
"structure_string": "Mo2 W2 Se4 S4\n1.0\n1.626983 -2.818016 0.000000\n1.626983 2.818016 0.000000\n0.000000 0.000000 36.884675\nMo W Se S\n2 2 4 4\ndirect\n0.000000 0.000000 0.469663 Mo\n0.333333 0.666667 0.281806 Mo\n0.000000 0.000000 0.093919 W\n0.333333 0.666667 0.657569 W\n0.000000 0.000000 0.703900 Se\n0.333333 0.666667 0.423634 Se\n0.333333 0.666667 0.515649 Se\n0.000000 0.000000 0.611216 Se\n0.000000 0.000000 0.323681 S\n0.333333 0.666667 0.051906 S\n0.333333 0.666667 0.135921 S\n0.000000 0.000000 0.239884 S\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Mo-S-Se-W",
"density": 4.927575497593894,
"density_atomic": 0.03547960854746711,
"volume": 338.22244639327283,
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"formula_full": "Mo2 W2 Se4 S4",
"formula_reduced": "MoW(SeS)2",
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"spacegroup": 156
},
{
"id": "mp-1176883",
"created_at": "2022-09-04T14:41:13.964558Z",
"structure_string": "Li7 Fe5 O16\n1.0\n5.755192 0.000000 0.000000\n-2.857655 5.197499 0.000000\n-0.064893 -0.544672 9.418418\nLi Fe O\n7 5 16\ndirect\n0.823320 0.167966 0.784940 Li\n0.676087 0.345693 0.097505 Li\n0.001074 0.005515 0.998929 Li\n0.005394 0.013982 0.522666 Li\n0.345368 0.168379 0.784847 Li\n0.174244 0.348692 0.285651 Li\n0.335731 0.670064 0.599611 Li\n0.641373 0.285650 0.524116 Fe\n0.819122 0.640299 0.785939 Fe\n0.330098 0.658189 0.013395 Fe\n0.664688 0.833332 0.285348 Fe\n0.171271 0.835404 0.286661 Fe\n0.817585 0.156338 0.407651 O\n0.517818 0.034133 0.641995 O\n0.684584 0.366122 0.893612 O\n0.979404 0.958408 0.716022 O\n0.991828 0.992153 0.196192 O\n0.333638 0.152657 0.408038 O\n0.952331 0.483207 0.644232 O\n0.528163 0.481450 0.646526 O\n0.173212 0.346248 0.922851 O\n0.830505 0.686384 0.394005 O\n0.506981 0.549430 0.153922 O\n0.047460 0.553925 0.153087 O\n0.352783 0.696345 0.388152 O\n0.645480 0.800699 0.899814 O\n0.494976 0.967388 0.155709 O\n0.155782 0.801951 0.900743 O\n",
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"volume": 281.72941420191165,
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"formula_full": "Li7 Fe5 O16",
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{
"id": "mp-1521981",
"created_at": "2022-09-04T14:41:14.005606Z",
"structure_string": "Na1 Pr1 Zr1 Ti1 O6\n1.0\n-0.000000 -4.024976 -4.024976\n4.024976 0.000000 -4.024976\n4.024976 -4.024976 0.000000\nNa Pr Zr Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ti\n0.757913 0.242087 0.242087 O\n0.242087 0.757913 0.757913 O\n0.757913 0.242087 0.757913 O\n0.242087 0.757913 0.242087 O\n0.757913 0.757913 0.242087 O\n0.242087 0.242087 0.757913 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.080255892683245,
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"volume": 130.41269837391036,
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"formula_full": "Na1 Pr1 Zr1 Ti1 O6",
"formula_reduced": "NaPrZrTiO6",
"formula_anonymous": "ABCDE6",
"energy": -85.72730636,
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{
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"structure_string": "Ge1 Sb1\n1.0\n0.000000 2.913484 2.913484\n2.913484 0.000000 2.913484\n2.913484 2.913484 0.000000\nGe Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 Sb\n",
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{
"id": "mp-1245992",
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"structure_string": "Mn10 Co1 N8\n1.0\n8.595173 -0.379161 0.587288\n1.072456 3.795703 0.000000\n2.284273 -0.645409 6.316119\nMn Co N\n10 1 8\ndirect\n0.366303 0.816848 0.812638 Mn\n0.633697 0.183152 0.187362 Mn\n0.996025 0.001988 0.762420 Mn\n0.003975 0.998012 0.237580 Mn\n0.748507 0.625746 0.373816 Mn\n0.251493 0.374254 0.626184 Mn\n0.740710 0.629646 0.881096 Mn\n0.259290 0.370354 0.118904 Mn\n0.391161 0.804420 0.306044 Mn\n0.608839 0.195580 0.693956 Mn\n0.000000 0.500000 0.500000 Co\n0.265667 0.867166 0.107698 N\n0.734333 0.132834 0.892302 N\n0.256214 0.871893 0.631506 N\n0.743786 0.128107 0.368494 N\n0.605369 0.697315 0.696250 N\n0.394631 0.302685 0.303750 N\n0.004565 0.497717 0.225607 N\n0.995435 0.502283 0.774393 N\n",
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"elements": [
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],
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"formula_full": "Mn10 Co1 N8",
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{
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"created_at": "2022-09-04T14:41:14.012300Z",
"structure_string": "Fe6 C18 S4 O18\n1.0\n6.886245 0.000000 0.000000\n-3.327521 8.588873 0.000000\n-0.949174 -1.351011 13.077406\nFe C S O\n6 18 4 18\ndirect\n0.286155 0.197256 0.339594 Fe\n0.713845 0.802744 0.660406 Fe\n0.582332 0.737176 0.839939 Fe\n0.131155 0.914942 0.241861 Fe\n0.417668 0.262824 0.160061 Fe\n0.868845 0.085058 0.758139 Fe\n0.718060 0.910682 0.553318 C\n0.281940 0.089318 0.446682 C\n0.106811 0.811766 0.119588 C\n0.646931 0.569841 0.873496 C\n0.353069 0.430159 0.126504 C\n0.143415 0.172207 0.735691 C\n0.856585 0.827793 0.264309 C\n0.907174 0.726242 0.619143 C\n0.301951 0.622023 0.823683 C\n0.203517 0.777137 0.315670 C\n0.594736 0.824362 0.965942 C\n0.698049 0.377977 0.176317 C\n0.796483 0.222863 0.684330 C\n0.495418 0.626906 0.619695 C\n0.405264 0.175638 0.034058 C\n0.504582 0.373094 0.380305 C\n0.893189 0.188234 0.880412 C\n0.092826 0.273758 0.380857 C\n0.472606 0.077524 0.250637 S\n0.527394 0.922476 0.749363 S\n0.916682 0.873541 0.813638 S\n0.083318 0.126459 0.186362 S\n0.086964 0.749880 0.037859 O\n0.683405 0.463027 0.896962 O\n0.248901 0.685997 0.357296 O\n0.318353 0.231689 0.724346 O\n0.284005 0.025559 0.519704 O\n0.969232 0.321468 0.407962 O\n0.875764 0.450762 0.185594 O\n0.316595 0.536973 0.103038 O\n0.609402 0.883860 0.047920 O\n0.124236 0.549238 0.814406 O\n0.913036 0.250120 0.962141 O\n0.390598 0.116140 0.952080 O\n0.644550 0.486757 0.412110 O\n0.681647 0.768311 0.275654 O\n0.751099 0.314003 0.642704 O\n0.355450 0.513243 0.587890 O\n0.030768 0.678532 0.592038 O\n0.715995 0.974441 0.480296 O\n",
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"nelements": 4,
"elements": [
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"C",
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],
"chemical_system": "C-Fe-O-S",
"density": 2.077136846670941,
"density_atomic": 0.0594726887823854,
"volume": 773.4642731274033,
"volume_molar": 10.125892881748497,
"formula_full": "Fe6 C18 S4 O18",
"formula_reduced": "Fe3C9S2O9",
"formula_anonymous": "A2B3C9D9",
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"formation_energy": null,
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"energy_uncorrected": -320.89760792,
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"updated_at": "2021-11-28T01:35:14.755000Z",
"spacegroup": 2
},
{
"id": "mp-1221340",
"created_at": "2022-09-04T14:41:10.591138Z",
"structure_string": "Na4 Al3 Si7 H8 O24\n1.0\n6.644362 0.000000 0.000000\n-3.302455 -9.332449 0.000000\n-3.312742 0.087166 -9.402646\nNa Al Si H O\n4 3 7 8 24\ndirect\n0.557267 0.934714 0.445645 Na\n0.189621 0.057944 0.562764 Na\n0.374661 0.561983 0.939325 Na\n0.875692 0.442860 0.058327 Na\n0.317850 0.576044 0.313380 Al\n0.422643 0.419694 0.686135 Al\n0.489209 0.923572 0.812818 Al\n0.321924 0.812014 0.078060 Si\n0.429680 0.190315 0.921948 Si\n0.261369 0.688628 0.579503 Si\n0.992539 0.310370 0.416317 Si\n0.752524 0.497213 0.499820 Si\n0.001464 0.001213 0.000109 Si\n0.745541 0.077447 0.181712 Si\n0.710387 0.606055 0.208020 H\n0.894563 0.392931 0.791947 H\n0.855411 0.893611 0.706406 H\n0.260488 0.109479 0.294804 H\n0.854076 0.705010 0.113811 H\n0.036566 0.296355 0.888691 H\n0.899839 0.795718 0.609160 H\n0.496749 0.206215 0.392623 H\n0.266055 0.650800 0.141475 O\n0.476214 0.354460 0.864306 O\n0.360228 0.854365 0.638096 O\n0.860179 0.144895 0.344964 O\n0.577085 0.544030 0.361327 O\n0.665472 0.449405 0.637143 O\n0.782202 0.952515 0.860191 O\n0.944357 0.048020 0.135893 O\n0.547494 0.926090 0.193228 O\n0.421599 0.083310 0.806119 O\n0.367227 0.580722 0.694825 O\n0.089475 0.416086 0.300651 O\n0.103618 0.867560 0.057855 O\n0.193869 0.142933 0.964485 O\n0.984746 0.635833 0.547263 O\n0.798026 0.357207 0.450874 O\n0.737741 0.612548 0.115595 O\n0.009003 0.388700 0.884455 O\n0.875415 0.887794 0.613445 O\n0.377372 0.113125 0.387302 O\n0.319046 0.695429 0.431948 O\n0.186361 0.297788 0.563835 O\n0.369190 0.804714 0.930267 O\n0.640364 0.192284 0.073134 O\n",
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"elements": [
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"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-Na-O-Si",
"density": 2.16894865871132,
"density_atomic": 0.07889669937099851,
"volume": 583.040866940361,
"volume_molar": 7.632943846841922,
"formula_full": "Na4 Al3 Si7 H8 O24",
"formula_reduced": "Na4Al3Si7(HO3)8",
"formula_anonymous": "A3B4C7D8E24",
"energy": -320.61385152,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.568000Z",
"spacegroup": 1
}
]
}