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{
"id": "mp-1214558",
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"structure_string": "Ba12 Tm4 Ga8 O30\n1.0\n6.007056 0.000000 0.000000\n0.000000 8.015020 0.000000\n0.000000 0.469912 18.577306\nBa Tm Ga O\n12 4 8 30\ndirect\n0.756416 0.498640 0.078178 Ba\n0.243584 0.501360 0.921822 Ba\n0.756416 0.501360 0.421822 Ba\n0.243584 0.498640 0.578178 Ba\n0.745900 0.973279 0.089077 Ba\n0.254100 0.026721 0.910923 Ba\n0.745900 0.026721 0.410923 Ba\n0.254100 0.973279 0.589077 Ba\n0.722341 0.000000 0.750000 Ba\n0.277659 0.000000 0.250000 Ba\n0.668785 0.500000 0.750000 Ba\n0.331215 0.500000 0.250000 Ba\n0.745611 0.751457 0.910292 Tm\n0.254389 0.248543 0.089708 Tm\n0.745611 0.248543 0.589708 Tm\n0.254389 0.751457 0.410292 Tm\n0.749206 0.754081 0.557926 Ga\n0.250794 0.245919 0.442074 Ga\n0.749206 0.245919 0.942074 Ga\n0.250794 0.754081 0.057926 Ga\n0.774010 0.769630 0.267164 Ga\n0.225990 0.230370 0.732836 Ga\n0.774010 0.230370 0.232836 Ga\n0.225990 0.769630 0.767164 Ga\n0.204491 0.000000 0.750000 O\n0.795509 0.000000 0.250000 O\n0.506413 0.765162 0.999258 O\n0.493587 0.234838 0.000742 O\n0.506413 0.234838 0.500742 O\n0.493587 0.765162 0.499258 O\n0.761041 0.955410 0.607179 O\n0.238959 0.044590 0.392821 O\n0.761041 0.044590 0.892821 O\n0.238959 0.955410 0.107179 O\n0.004843 0.763958 0.993478 O\n0.995157 0.236042 0.006522 O\n0.004843 0.236042 0.506522 O\n0.995157 0.763958 0.493478 O\n0.326506 0.687240 0.682697 O\n0.673494 0.312760 0.317303 O\n0.326506 0.312760 0.817303 O\n0.673494 0.687240 0.182697 O\n0.455711 0.749960 0.836330 O\n0.544289 0.250040 0.163670 O\n0.455711 0.250040 0.663670 O\n0.544289 0.749960 0.336330 O\n0.957390 0.725934 0.812525 O\n0.042610 0.274066 0.187475 O\n0.957390 0.274066 0.687475 O\n0.042610 0.725934 0.312525 O\n0.754824 0.530764 0.590735 O\n0.245176 0.469236 0.409265 O\n0.754824 0.469236 0.909265 O\n0.245176 0.530764 0.090735 O\n",
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"formula_full": "Ba12 Tm4 Ga8 O30",
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"updated_at": "2021-11-28T01:36:58.215000Z",
"spacegroup": 13
},
{
"id": "mp-1177934",
"created_at": "2022-09-04T14:45:16.222019Z",
"structure_string": "Li6 V16 O32\n1.0\n-8.492426 0.000000 0.000000\n-0.093370 -8.520721 0.000000\n4.231033 4.166925 8.396849\nLi V O\n6 16 32\ndirect\n0.400066 0.139077 0.759718 Li\n0.876147 0.125677 0.239009 Li\n0.683680 0.432587 0.616837 Li\n0.304478 0.556828 0.372349 Li\n0.060145 0.808586 0.875537 Li\n0.438978 0.688030 0.123390 Li\n0.244504 0.250852 0.996710 V\n0.501529 0.992369 0.495749 V\n0.864036 0.127538 0.753094 V\n0.260241 0.252850 0.501748 V\n0.110021 0.369234 0.737337 V\n0.367117 0.119592 0.244806 V\n0.992276 0.496466 0.992284 V\n0.618576 0.371388 0.233132 V\n0.744649 0.739387 0.997113 V\n0.993846 0.504215 0.496238 V\n0.371445 0.621588 0.747243 V\n0.743252 0.744974 0.498632 V\n0.629999 0.866249 0.750009 V\n0.875163 0.627129 0.252125 V\n0.493655 0.992354 0.000754 V\n0.129412 0.869472 0.259311 V\n0.624464 0.092787 0.738104 O\n0.005508 0.275586 0.990344 O\n0.284510 0.018857 0.506808 O\n0.115163 0.154917 0.769981 O\n0.135810 0.117725 0.280399 O\n0.223440 0.479757 0.976520 O\n0.480244 0.230742 0.483933 O\n0.890173 0.373496 0.758342 O\n0.603506 0.122509 0.218434 O\n0.261741 0.015818 0.004278 O\n0.015241 0.279166 0.513184 O\n0.339437 0.364164 0.725504 O\n0.238422 0.488602 0.508606 O\n0.127928 0.602377 0.736075 O\n0.474119 0.227746 0.995999 O\n0.366748 0.349736 0.222500 O\n0.752413 0.498610 0.478724 O\n0.615501 0.637099 0.759283 O\n0.869612 0.394266 0.263894 O\n0.503225 0.751458 0.986216 O\n0.977971 0.717870 0.484996 O\n0.413470 0.880064 0.773109 O\n0.649861 0.619920 0.254461 O\n0.735337 0.961333 0.994978 O\n0.769273 0.525449 0.012981 O\n0.511298 0.765529 0.512401 O\n0.846462 0.873222 0.743618 O\n0.096702 0.623089 0.236737 O\n0.881697 0.847980 0.233963 O\n0.730941 0.992034 0.516895 O\n0.990132 0.728823 0.008269 O\n0.365891 0.890075 0.259892 O\n",
"nsites": 54,
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"elements": [
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"density": 3.7405028135331806,
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"volume": 607.6093661186725,
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"formula_full": "Li6 V16 O32",
"formula_reduced": "Li3V8O16",
"formula_anonymous": "A3B8C16",
"energy": -448.0022609,
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"spacegroup": 1
},
{
"id": "mp-1203580",
"created_at": "2022-09-04T14:45:08.672680Z",
"structure_string": "Na8 Ga6 Ge6 B2 H8 O24\n1.0\n9.242252 0.000000 0.000000\n0.000000 9.242252 0.000000\n0.000000 0.000000 9.242252\nNa Ga Ge B H O\n8 6 6 2 8 24\ndirect\n0.329395 0.670605 0.329395 Na\n0.670605 0.329395 0.329395 Na\n0.329395 0.329395 0.670605 Na\n0.670605 0.670605 0.670605 Na\n0.829395 0.829395 0.170605 Na\n0.170605 0.829395 0.829395 Na\n0.829395 0.170605 0.829395 Na\n0.170605 0.170605 0.170605 Na\n0.000000 0.500000 0.250000 Ga\n0.500000 0.750000 0.000000 Ga\n0.250000 0.000000 0.500000 Ga\n0.500000 0.250000 0.000000 Ga\n0.750000 0.000000 0.500000 Ga\n0.000000 0.500000 0.750000 Ga\n0.500000 0.000000 0.250000 Ge\n0.000000 0.750000 0.500000 Ge\n0.250000 0.500000 0.000000 Ge\n0.000000 0.250000 0.500000 Ge\n0.750000 0.500000 0.000000 Ge\n0.500000 0.000000 0.750000 Ge\n0.500000 0.500000 0.500000 B\n0.000000 0.000000 0.000000 B\n0.076852 0.923148 0.076852 H\n0.923148 0.076852 0.076852 H\n0.076852 0.076852 0.923148 H\n0.923148 0.923148 0.923148 H\n0.576852 0.576852 0.423148 H\n0.423148 0.576852 0.576852 H\n0.576852 0.423148 0.576852 H\n0.423148 0.423148 0.423148 H\n0.081035 0.646513 0.360847 O\n0.353487 0.639153 0.081035 O\n0.360847 0.918965 0.353487 O\n0.918965 0.353487 0.360847 O\n0.646513 0.360847 0.081035 O\n0.639153 0.081035 0.353487 O\n0.081035 0.353487 0.639153 O\n0.353487 0.360847 0.918965 O\n0.360847 0.081035 0.646513 O\n0.918965 0.646513 0.639153 O\n0.646513 0.639153 0.918965 O\n0.639153 0.918965 0.646513 O\n0.581035 0.860847 0.146513 O\n0.853487 0.581035 0.139153 O\n0.860847 0.853487 0.418965 O\n0.418965 0.860847 0.853487 O\n0.146513 0.581035 0.860847 O\n0.139153 0.853487 0.581035 O\n0.581035 0.139153 0.853487 O\n0.853487 0.418965 0.860847 O\n0.860847 0.146513 0.581035 O\n0.418965 0.139153 0.146513 O\n0.146513 0.418965 0.139153 O\n0.139153 0.146513 0.418965 O\n",
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"elements": [
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],
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"density": 3.0536037635747997,
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"volume": 789.465975659112,
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"formula_full": "Na8 Ga6 Ge6 B2 H8 O24",
"formula_reduced": "Na4Ga3Ge3B(HO3)4",
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"energy": -315.69164215,
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"spacegroup": 218
},
{
"id": "mp-653450",
"created_at": "2022-09-04T14:45:14.330276Z",
"structure_string": "Cu2 Ag14 As8 Cl2 O28\n1.0\n4.562456 5.243620 0.000000\n-4.562456 5.243620 0.000000\n0.000000 1.515661 16.701954\nCu Ag As Cl O\n2 14 8 2 28\ndirect\n0.713424 0.723467 0.159013 Cu\n0.723467 0.713424 0.659013 Cu\n0.495069 0.015975 0.990817 Ag\n0.595665 0.115964 0.483641 Ag\n0.117029 0.331865 0.156933 Ag\n0.853754 0.385822 0.321833 Ag\n0.331865 0.117029 0.656933 Ag\n0.942467 0.057072 0.000015 Ag\n0.015975 0.495069 0.490817 Ag\n0.514558 0.367847 0.814733 Ag\n0.115964 0.595665 0.983641 Ag\n0.385822 0.853754 0.821833 Ag\n0.057072 0.942467 0.500015 Ag\n0.948790 0.416662 0.819809 Ag\n0.416662 0.948790 0.319809 Ag\n0.367847 0.514558 0.314733 Ag\n0.188684 0.840152 0.157075 As\n0.840152 0.188684 0.657075 As\n0.622873 0.523929 0.996985 As\n0.247244 0.613072 0.655227 As\n0.523929 0.622873 0.496985 As\n0.900168 0.871627 0.315468 As\n0.871627 0.900168 0.815468 As\n0.613072 0.247244 0.155227 As\n0.242121 0.175878 0.891776 Cl\n0.175878 0.242121 0.391776 Cl\n0.452915 0.581795 0.927336 O\n0.417656 0.239813 0.221596 O\n0.025971 0.730861 0.628870 O\n0.724894 0.643994 0.549062 O\n0.053474 0.676037 0.123620 O\n0.768436 0.409500 0.174935 O\n0.643994 0.724894 0.049062 O\n0.504794 0.353960 0.063177 O\n0.972892 0.053515 0.737686 O\n0.846171 0.413869 0.963935 O\n0.730861 0.025971 0.128870 O\n0.769660 0.714866 0.272027 O\n0.714866 0.769660 0.772027 O\n0.213402 0.027267 0.087169 O\n0.395642 0.737188 0.202313 O\n0.239813 0.417655 0.721596 O\n0.027267 0.213402 0.587169 O\n0.737188 0.395642 0.702313 O\n0.676037 0.053474 0.623620 O\n0.409500 0.768436 0.674935 O\n0.747927 0.067554 0.348751 O\n0.413869 0.846171 0.463935 O\n0.353960 0.504794 0.563177 O\n0.748649 0.051259 0.883169 O\n0.053515 0.972892 0.237686 O\n0.051259 0.748649 0.383169 O\n0.067554 0.747927 0.848751 O\n0.581795 0.452915 0.427336 O\n",
"nsites": 54,
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"elements": [
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"Ag",
"As",
"Cl",
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],
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"density": 5.725635810283693,
"density_atomic": 0.06757196998626185,
"volume": 799.1479308799021,
"volume_molar": 8.912187644113928,
"formula_full": "Cu2 Ag14 As8 Cl2 O28",
"formula_reduced": "CuAg7As4ClO14",
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"energy": -286.98611725,
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"updated_at": "2021-11-28T01:36:56.985000Z",
"spacegroup": 9
},
{
"id": "mp-30895",
"created_at": "2022-09-04T14:45:16.403206Z",
"structure_string": "Ba12 Mn10 O32\n1.0\n2.900756 -6.649284 0.000000\n2.900756 6.649284 0.000000\n0.000000 0.000000 20.620658\nBa Mn O\n12 10 32\ndirect\n0.355738 0.644262 0.977544 Ba\n0.644262 0.355738 0.022456 Ba\n0.144262 0.855738 0.477544 Ba\n0.855738 0.144262 0.522456 Ba\n0.087209 0.912791 0.678624 Ba\n0.912791 0.087209 0.321376 Ba\n0.412791 0.587209 0.178624 Ba\n0.587209 0.412791 0.821376 Ba\n0.379273 0.620727 0.664180 Ba\n0.620727 0.379273 0.335820 Ba\n0.120727 0.879273 0.164180 Ba\n0.879273 0.120727 0.835820 Ba\n0.122879 0.877121 0.906429 Mn\n0.877121 0.122879 0.093571 Mn\n0.377121 0.622879 0.406429 Mn\n0.622879 0.377121 0.593571 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.249552 0.750448 0.810923 Mn\n0.750448 0.249552 0.189077 Mn\n0.250448 0.749552 0.310923 Mn\n0.749552 0.250448 0.689077 Mn\n0.489464 0.943587 0.383926 O\n0.943587 0.489464 0.616074 O\n0.010536 0.556413 0.883926 O\n0.556413 0.010536 0.116074 O\n0.510536 0.056413 0.616074 O\n0.056413 0.510536 0.383926 O\n0.989464 0.443587 0.116074 O\n0.443587 0.989464 0.883926 O\n0.758207 0.795585 0.068832 O\n0.795585 0.758207 0.931168 O\n0.741793 0.704415 0.568832 O\n0.704415 0.741793 0.431168 O\n0.241793 0.204415 0.931168 O\n0.204415 0.241793 0.068832 O\n0.258207 0.295585 0.431168 O\n0.295585 0.258207 0.568832 O\n0.146716 0.853284 0.000289 O\n0.853284 0.146716 0.999711 O\n0.353284 0.646716 0.500289 O\n0.646716 0.353284 0.499711 O\n0.089576 0.910424 0.816332 O\n0.910424 0.089576 0.183668 O\n0.488272 0.011728 0.750000 O\n0.011728 0.488272 0.250000 O\n0.511728 0.988272 0.250000 O\n0.988272 0.511728 0.750000 O\n0.887650 0.112350 0.686471 O\n0.112350 0.887650 0.313529 O\n0.612350 0.387650 0.186471 O\n0.387650 0.612350 0.813529 O\n0.589576 0.410424 0.683668 O\n0.410424 0.589576 0.316332 O\n",
"nsites": 54,
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"elements": [
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],
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"density": 5.655685263075578,
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"volume": 795.4604598597565,
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"formula_full": "Ba12 Mn10 O32",
"formula_reduced": "Ba6Mn5O16",
"formula_anonymous": "A5B6C16",
"energy": -409.23053968,
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"spacegroup": 64
},
{
"id": "mp-1180384",
"created_at": "2022-09-04T14:45:08.792301Z",
"structure_string": "Nb12 Tl6 S2 Br34\n1.0\n12.636815 7.921930 0.000000\n-12.636815 7.921930 0.000000\n0.000000 1.780069 9.785723\nNb Tl S Br\n12 6 2 34\ndirect\n0.078169 0.301632 0.464558 Nb\n0.072737 0.740437 0.383720 Nb\n0.332738 0.674611 0.473502 Nb\n0.927263 0.259563 0.616280 Nb\n0.698368 0.921831 0.035442 Nb\n0.921831 0.698368 0.535442 Nb\n0.740437 0.072737 0.883720 Nb\n0.667262 0.325389 0.526498 Nb\n0.674611 0.332738 0.973502 Nb\n0.301632 0.078169 0.964558 Nb\n0.259563 0.927263 0.116280 Nb\n0.325389 0.667262 0.026498 Nb\n0.600711 0.803465 0.617873 Tl\n0.971795 0.028205 0.250000 Tl\n0.196535 0.399289 0.882127 Tl\n0.803465 0.600711 0.117873 Tl\n0.399289 0.196535 0.382127 Tl\n0.028205 0.971795 0.750000 Tl\n0.689966 0.310034 0.750000 S\n0.310034 0.689966 0.250000 S\n0.026704 0.277769 0.231278 Br\n0.973296 0.722231 0.768722 Br\n0.167945 0.135872 0.019585 Br\n0.277769 0.026704 0.731278 Br\n0.219092 0.469353 0.514583 Br\n0.145275 0.564172 0.994772 Br\n0.644777 0.488429 0.916968 Br\n0.135872 0.167945 0.519585 Br\n0.355223 0.511571 0.083032 Br\n0.982302 0.426976 0.697976 Br\n0.302092 0.829598 0.929466 Br\n0.435828 0.854725 0.505228 Br\n0.829598 0.302092 0.429466 Br\n0.944552 0.183067 0.871429 Br\n0.816933 0.055448 0.628571 Br\n0.469353 0.219092 0.014583 Br\n0.864128 0.832055 0.480415 Br\n0.183067 0.944552 0.371429 Br\n0.573024 0.017698 0.802024 Br\n0.633180 0.366820 0.250000 Br\n0.564172 0.145275 0.494772 Br\n0.170402 0.697908 0.570534 Br\n0.366820 0.633180 0.750000 Br\n0.426976 0.982302 0.197976 Br\n0.488429 0.644777 0.416968 Br\n0.832055 0.864128 0.980415 Br\n0.017698 0.573024 0.302024 Br\n0.511571 0.355223 0.583032 Br\n0.530647 0.780908 0.985417 Br\n0.780908 0.530647 0.485417 Br\n0.854725 0.435828 0.005228 Br\n0.055448 0.816933 0.128571 Br\n0.697908 0.170402 0.070534 Br\n0.722231 0.973296 0.268722 Br\n",
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"id": "mp-1200189",
"created_at": "2022-09-04T14:45:15.939794Z",
"structure_string": "Cd2 H24 C4 S4 N16 Cl4\n1.0\n8.891880 0.000000 0.000000\n0.000000 6.158545 0.000000\n-7.487082 0.000000 12.374870\nCd H C S N Cl\n2 24 4 4 16 4\ndirect\n0.500000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.415722 0.402054 0.072664 H\n0.415722 0.097946 0.572664 H\n0.584278 0.597946 0.927336 H\n0.584278 0.902054 0.427336 H\n0.382256 0.197385 0.134592 H\n0.382256 0.302615 0.634592 H\n0.617744 0.802615 0.865408 H\n0.617744 0.697385 0.365408 H\n0.110466 0.387265 0.986498 H\n0.110466 0.112735 0.486498 H\n0.889534 0.612735 0.013502 H\n0.889534 0.887265 0.513502 H\n0.843928 0.017745 0.792905 H\n0.843928 0.482255 0.292905 H\n0.156072 0.982255 0.207095 H\n0.156072 0.517745 0.707095 H\n0.726305 0.291654 0.856566 H\n0.726305 0.208346 0.356566 H\n0.273695 0.708346 0.143434 H\n0.273695 0.791654 0.643434 H\n0.807788 0.417496 0.789331 H\n0.807788 0.082504 0.289331 H\n0.192212 0.582504 0.210669 H\n0.192212 0.917496 0.710669 H\n0.090521 0.097814 0.915092 C\n0.090521 0.402186 0.415092 C\n0.909479 0.902186 0.084908 C\n0.909479 0.597814 0.584908 C\n0.175464 0.858927 0.902874 S\n0.175464 0.641073 0.402874 S\n0.824536 0.141073 0.097126 S\n0.824536 0.358927 0.597126 S\n0.916160 0.130059 0.851992 N\n0.916160 0.369941 0.351992 N\n0.083840 0.869941 0.148008 N\n0.083840 0.630059 0.648008 N\n0.839380 0.326353 0.856589 N\n0.839380 0.173647 0.356589 N\n0.160620 0.673647 0.143411 N\n0.160620 0.826353 0.643411 N\n0.362280 0.247776 0.061160 N\n0.362280 0.252224 0.561160 N\n0.637720 0.752224 0.938840 N\n0.637720 0.747776 0.438840 N\n0.182178 0.258811 0.984872 N\n0.182178 0.241189 0.484872 N\n0.817822 0.741189 0.015128 N\n0.817822 0.758811 0.515128 N\n0.579017 0.704793 0.163914 Cl\n0.579017 0.795207 0.663914 Cl\n0.420983 0.295207 0.836086 Cl\n0.420983 0.204793 0.336086 Cl\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Cd",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cd-Cl-H-N-S",
"density": 1.9388400773267704,
"density_atomic": 0.07968588536939127,
"volume": 677.6607896075701,
"volume_molar": 7.557349375091727,
"formula_full": "Cd2 H24 C4 S4 N16 Cl4",
"formula_reduced": "CdH12C2S2(N4Cl)2",
"formula_anonymous": "AB2C2D2E8F12",
"energy": -297.28854163999995,
"energy_per_atom": -5.505343363703703,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.04454164,
"band_gap": 4.015,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0423199,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.438000Z",
"spacegroup": 14
}
]
}