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{
"id": "mp-25922",
"created_at": "2022-09-04T14:47:01.385508Z",
"structure_string": "Mo8 P4 O32\n1.0\n5.372622 0.000000 0.000000\n0.000000 6.665917 0.000000\n0.000000 0.055527 17.623862\nMo P O\n8 4 32\ndirect\n0.226919 0.662831 0.956587 Mo\n0.229974 0.836684 0.456789 Mo\n0.227165 0.003711 0.127383 Mo\n0.230164 0.495624 0.628444 Mo\n0.730164 0.504376 0.371556 Mo\n0.726919 0.337169 0.043413 Mo\n0.729974 0.163316 0.543211 Mo\n0.727165 0.996289 0.872617 Mo\n0.232601 0.195735 0.312410 P\n0.216226 0.303708 0.813589 P\n0.716226 0.696292 0.186411 P\n0.732601 0.804265 0.687590 P\n0.455828 0.486708 0.003902 O\n0.501811 0.817050 0.911994 O\n0.226774 0.840880 0.039898 O\n0.462222 0.797912 0.174891 O\n0.734127 0.995486 0.637906 O\n0.485858 0.995397 0.499615 O\n0.721623 0.865737 0.771702 O\n0.993100 0.847122 0.904027 O\n0.234127 0.004514 0.362094 O\n0.985858 0.004603 0.500385 O\n0.221623 0.134263 0.228298 O\n0.493100 0.152878 0.095973 O\n0.433319 0.165169 0.834364 O\n0.001811 0.182950 0.088006 O\n0.726774 0.159120 0.960102 O\n0.962222 0.202088 0.825109 O\n0.000186 0.320369 0.329974 O\n0.500186 0.679631 0.670026 O\n0.470756 0.328339 0.591037 O\n0.727531 0.340228 0.459176 O\n0.978320 0.336141 0.593419 O\n0.239323 0.360722 0.729067 O\n0.473445 0.314511 0.325205 O\n0.728095 0.503374 0.138039 O\n0.228095 0.496626 0.861961 O\n0.955828 0.513292 0.996098 O\n0.739323 0.639278 0.270933 O\n0.478320 0.663859 0.406581 O\n0.227531 0.659772 0.540824 O\n0.970756 0.671661 0.408963 O\n0.973445 0.685489 0.674795 O\n0.933319 0.834831 0.165636 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 3.6921727560366717,
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"volume": 631.1713415083466,
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"formula_full": "Mo8 P4 O32",
"formula_reduced": "Mo2PO8",
"formula_anonymous": "AB2C8",
"energy": -362.86293309,
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"updated_at": "2021-11-28T01:37:54.959000Z",
"spacegroup": 4
},
{
"id": "mp-1187328",
"created_at": "2022-09-04T14:47:09.300924Z",
"structure_string": "Tb6 Th2\n1.0\n3.575611 -6.193139 0.000000\n3.575611 6.193139 0.000000\n0.000000 0.000000 5.838509\nTb Th\n6 2\ndirect\n0.167199 0.334397 0.250000 Tb\n0.665603 0.832801 0.250000 Tb\n0.167199 0.832801 0.250000 Tb\n0.832801 0.665603 0.750000 Tb\n0.334397 0.167199 0.750000 Tb\n0.832801 0.167199 0.750000 Tb\n0.333333 0.666667 0.750000 Th\n0.666667 0.333333 0.250000 Th\n",
"nsites": 8,
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"elements": [
"Tb",
"Th"
],
"chemical_system": "Tb-Th",
"density": 9.103709806467537,
"density_atomic": 0.03093833553154624,
"volume": 258.57887512541873,
"volume_molar": 19.46497979459668,
"formula_full": "Tb6 Th2",
"formula_reduced": "Tb3Th",
"formula_anonymous": "AB3",
"energy": -42.14241655,
"energy_per_atom": -5.26780206875,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:54.961000Z",
"spacegroup": 194
},
{
"id": "mp-505229",
"created_at": "2022-09-04T14:47:09.630347Z",
"structure_string": "Al12 Fe4 Si8\n1.0\n6.065562 0.000000 0.000000\n0.000000 6.072298 0.000000\n0.000000 0.000000 9.483552\nAl Fe Si\n12 4 8\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.140393 0.633596 0.863790 Al\n0.640393 0.866404 0.136210 Al\n0.859607 0.633596 0.636210 Al\n0.359607 0.866404 0.363790 Al\n0.859607 0.366404 0.136210 Al\n0.359607 0.133596 0.863790 Al\n0.140393 0.366404 0.363790 Al\n0.640393 0.133596 0.636210 Al\n0.000000 0.011164 0.250000 Fe\n0.500000 0.488836 0.750000 Fe\n0.000000 0.988836 0.750000 Fe\n0.500000 0.511164 0.250000 Fe\n0.162794 0.671170 0.154440 Si\n0.662794 0.828830 0.845560 Si\n0.837206 0.671170 0.345560 Si\n0.337206 0.828830 0.654440 Si\n0.837206 0.328830 0.845560 Si\n0.337206 0.171170 0.154440 Si\n0.162794 0.328830 0.654440 Si\n0.662794 0.171170 0.345560 Si\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Al",
"Fe",
"Si"
],
"chemical_system": "Al-Fe-Si",
"density": 3.6692948600365276,
"density_atomic": 0.06870938938427888,
"volume": 349.2972389227977,
"volume_molar": 8.764654749468495,
"formula_full": "Al12 Fe4 Si8",
"formula_reduced": "Al3FeSi2",
"formula_anonymous": "AB2C3",
"energy": -127.80232559,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:54.963000Z",
"spacegroup": 60
},
{
"id": "mp-780867",
"created_at": "2022-09-04T14:47:11.394131Z",
"structure_string": "Mn8 O13 F3\n1.0\n4.503940 0.000000 0.000000\n0.206449 5.522529 0.000000\n0.053625 0.020736 9.962478\nMn O F\n8 13 3\ndirect\n0.991183 0.155857 0.622516 Mn\n0.017046 0.857271 0.365619 Mn\n0.014754 0.165258 0.126738 Mn\n0.007834 0.855274 0.869095 Mn\n0.513750 0.356305 0.884219 Mn\n0.504396 0.357915 0.377291 Mn\n0.491836 0.638694 0.130216 Mn\n0.495183 0.652388 0.626190 Mn\n0.234090 0.108648 0.457722 O\n0.232063 0.111883 0.961093 O\n0.237556 0.885891 0.207814 O\n0.219285 0.886066 0.708068 O\n0.280118 0.395936 0.215195 O\n0.257682 0.610109 0.460483 O\n0.265187 0.610932 0.963848 O\n0.733447 0.390507 0.040968 O\n0.733648 0.609642 0.288304 O\n0.717936 0.384447 0.541366 O\n0.732608 0.609701 0.791088 O\n0.771529 0.114041 0.286066 O\n0.757555 0.109052 0.790230 O\n0.265042 0.379238 0.726018 F\n0.760282 0.875610 0.036571 F\n0.765991 0.879333 0.523281 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.720924384488595,
"density_atomic": 0.09685304180063994,
"volume": 247.79810271112643,
"volume_molar": 6.217812727447254,
"formula_full": "Mn8 O13 F3",
"formula_reduced": "Mn8O13F3",
"formula_anonymous": "A3B8C13",
"energy": -190.12618928,
"energy_per_atom": -7.921924553333334,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:54.968000Z",
"spacegroup": 1
},
{
"id": "mp-1026800",
"created_at": "2022-09-04T14:47:03.484929Z",
"structure_string": "Mg14 Si1 C1\n1.0\n6.317748 -0.850113 0.000000\n-3.895093 6.746499 0.000000\n0.000000 0.000000 8.474109\nMg Si C\n14 1 1\ndirect\n0.277517 0.388758 0.625000 Mg\n0.321068 0.910534 0.625000 Mg\n0.785672 0.367097 0.125000 Mg\n0.802341 0.443228 0.625000 Mg\n0.785672 0.918574 0.125000 Mg\n0.802341 0.859112 0.625000 Mg\n0.252136 0.065003 0.309250 Mg\n0.252136 0.065003 0.940750 Mg\n0.252136 0.687134 0.309250 Mg\n0.252136 0.687134 0.940750 Mg\n0.806716 0.153359 0.399178 Mg\n0.806716 0.153359 0.850822 Mg\n0.690457 0.595229 0.330434 Mg\n0.690457 0.595229 0.919566 Mg\n0.221406 0.360702 0.125000 Si\n0.001092 0.750545 0.125000 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Si",
"C"
],
"chemical_system": "C-Mg-Si",
"density": 1.8960000005308482,
"density_atomic": 0.04802941539223055,
"volume": 333.1291848825674,
"volume_molar": 12.538442766418031,
"formula_full": "Mg14 Si1 C1",
"formula_reduced": "Mg14SiC",
"formula_anonymous": "ABC14",
"energy": -34.5189396,
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"updated_at": "2021-11-28T01:37:54.968000Z",
"spacegroup": 38
},
{
"id": "mp-1047343",
"created_at": "2022-09-04T14:47:05.129890Z",
"structure_string": "Mn4 Zn2 O8\n1.0\n-3.076369 3.076369 4.169266\n3.076369 -3.076369 4.169266\n3.076369 3.076369 -4.169266\nMn Zn O\n4 2 8\ndirect\n0.375000 0.125000 0.750000 Mn\n0.375000 0.625000 0.250000 Mn\n0.875000 0.625000 0.250000 Mn\n0.375000 0.625000 0.750000 Mn\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.112478 0.872714 0.705324 O\n0.592846 0.887522 0.760236 O\n0.127286 0.832610 0.239764 O\n0.582610 0.842846 0.205324 O\n0.622714 0.417390 0.260236 O\n0.157154 0.362478 0.739764 O\n0.167390 0.407154 0.294676 O\n0.637522 0.377286 0.794676 O\n",
"nsites": 14,
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"elements": [
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"Zn",
"O"
],
"chemical_system": "Mn-O-Zn",
"density": 5.034935684069104,
"density_atomic": 0.08870162731889442,
"volume": 157.83250457929137,
"volume_molar": 6.789211136284552,
"formula_full": "Mn4 Zn2 O8",
"formula_reduced": "Mn2ZnO4",
"formula_anonymous": "AB2C4",
"energy": -106.22241309,
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"updated_at": "2021-11-28T01:37:54.969000Z",
"spacegroup": 88
},
{
"id": "mp-1223194",
"created_at": "2022-09-04T14:47:14.973007Z",
"structure_string": "La8 As4 S12 O6\n1.0\n-2.953508 6.077092 9.601568\n2.953508 -6.077092 9.601568\n2.953508 6.077092 -9.601568\nLa As S O\n8 4 12 6\ndirect\n0.170660 0.776533 0.390184 La\n0.829340 0.219524 0.605872 La\n0.613652 0.719524 0.890184 La\n0.386348 0.276533 0.105872 La\n0.473495 0.072211 0.396783 La\n0.526505 0.923288 0.598717 La\n0.324571 0.423288 0.896783 La\n0.675429 0.572211 0.098717 La\n0.770942 0.511503 0.492118 As\n0.229058 0.721177 0.740561 As\n0.019385 0.011503 0.240561 As\n0.980615 0.221177 0.992118 As\n0.647125 0.282971 0.371955 S\n0.352875 0.724830 0.635846 S\n0.088984 0.224830 0.871955 S\n0.911016 0.782971 0.135846 S\n0.964553 0.609762 0.328013 S\n0.035447 0.363460 0.645209 S\n0.718251 0.863460 0.828013 S\n0.281749 0.109762 0.145209 S\n0.222241 0.926084 0.299689 S\n0.777759 0.077447 0.703843 S\n0.373604 0.577447 0.799689 S\n0.626396 0.426084 0.203843 S\n0.343652 0.097046 0.753313 O\n0.656348 0.409661 0.753394 O\n0.656267 0.909661 0.253313 O\n0.343733 0.597046 0.253394 O\n0.500000 0.254501 0.754501 O\n0.500000 0.754501 0.254501 O\n",
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],
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"formula_full": "La8 As4 S12 O6",
"formula_reduced": "La4As2(S2O)3",
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"energy": -208.43021624,
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"spacegroup": 45
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{
"id": "mp-1233924",
"created_at": "2022-09-04T14:47:06.174355Z",
"structure_string": "Mg1 Cr2 Cu2 W4 O16\n1.0\n0.051189 -0.000001 -5.104976\n-4.858205 -5.759684 0.080709\n-4.858198 5.759680 0.080710\nMg Cr Cu W O\n1 2 2 4 16\ndirect\n0.749998 0.550336 0.449664 Mg\n0.749982 0.815449 0.184546 Cr\n0.250013 0.180917 0.819089 Cr\n0.749999 0.324172 0.675826 Cu\n0.249991 0.680427 0.319568 Cu\n0.752226 0.307430 0.137985 W\n0.243424 0.672708 0.838735 W\n0.747776 0.862016 0.692570 W\n0.256577 0.161263 0.327293 W\n0.417374 0.700242 0.060557 O\n0.586036 0.294645 0.918061 O\n0.082625 0.939447 0.299759 O\n0.913969 0.081937 0.705355 O\n0.917153 0.803528 0.930110 O\n0.104660 0.192183 0.071544 O\n0.582849 0.069890 0.196472 O\n0.395343 0.928457 0.807818 O\n0.895454 0.565773 0.198267 O\n0.117595 0.436195 0.817009 O\n0.604542 0.801732 0.434226 O\n0.382410 0.182992 0.563807 O\n0.555329 0.603661 0.695585 O\n0.459316 0.398588 0.304832 O\n0.944675 0.304417 0.396340 O\n0.040686 0.695167 0.601411 O\n",
"nsites": 25,
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],
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"density": 7.247687737555925,
"density_atomic": 0.08752147552538446,
"volume": 285.6441787564365,
"volume_molar": 6.880757806983448,
"formula_full": "Mg1 Cr2 Cu2 W4 O16",
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"formula_anonymous": "AB2C2D4E16",
"energy": -209.40389126,
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"updated_at": "2021-11-28T01:37:54.974000Z",
"spacegroup": 5
},
{
"id": "mp-1214129",
"created_at": "2022-09-04T14:47:06.521733Z",
"structure_string": "Ca8 Ni2\n1.0\n0.000000 5.682992 5.682992\n5.682992 0.000000 5.682992\n5.682992 5.682992 0.000000\nCa Ni\n8 2\ndirect\n0.379585 0.379585 0.379585 Ca\n0.379585 0.379585 0.861245 Ca\n0.379585 0.861245 0.379585 Ca\n0.870415 0.870415 0.388755 Ca\n0.870415 0.870415 0.870415 Ca\n0.861245 0.379585 0.379585 Ca\n0.870415 0.388755 0.870415 Ca\n0.388755 0.870415 0.870415 Ca\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 Ni\n",
"nsites": 10,
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],
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"volume": 367.08034374471015,
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"formula_full": "Ca8 Ni2",
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"energy": -25.43169915,
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{
"id": "mp-1174668",
"created_at": "2022-09-04T14:47:10.512567Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.092127 0.000000 0.000000\n-0.884952 5.081309 0.000000\n-1.798062 -2.022435 9.759570\nLi Mn Co O\n8 2 4 14\ndirect\n0.709740 0.430069 0.925025 Li\n0.291097 0.574055 0.064457 Li\n0.858040 0.706826 0.211634 Li\n0.570405 0.145454 0.652934 Li\n0.150021 0.282239 0.786763 Li\n0.427058 0.854856 0.355666 Li\n0.997281 0.003191 0.502749 Li\n0.429272 0.857394 0.857728 Li\n0.996125 0.992365 0.997562 Mn\n0.712961 0.430193 0.427894 Mn\n0.565283 0.134637 0.134101 Co\n0.142769 0.284978 0.285650 Co\n0.293034 0.578802 0.582260 Co\n0.868712 0.727933 0.718325 Co\n0.805898 0.062672 0.831337 O\n0.349088 0.203252 0.978105 O\n0.940819 0.327573 0.109503 O\n0.638966 0.758138 0.529133 O\n0.195852 0.909854 0.675208 O\n0.508774 0.485990 0.258726 O\n0.054542 0.618189 0.396735 O\n0.668734 0.808204 0.039692 O\n0.207464 0.939080 0.172113 O\n0.777725 0.102953 0.321074 O\n0.499462 0.507889 0.737624 O\n0.056818 0.669196 0.897317 O\n0.367027 0.232445 0.453064 O\n0.917033 0.371574 0.597623 O\n",
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"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
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"density_atomic": 0.11087982088542148,
"volume": 252.52566045298735,
"volume_molar": 5.4312324027137695,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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"updated_at": "2021-11-28T01:37:54.980000Z",
"spacegroup": 1
},
{
"id": "mp-1199531",
"created_at": "2022-09-04T14:47:12.895458Z",
"structure_string": "Gd20 C8 Cl36\n1.0\n16.283510 0.000000 0.000000\n0.000000 9.351023 0.000000\n0.000000 6.520583 11.293671\nGd C Cl\n20 8 36\ndirect\n0.045254 0.325407 0.539123 Gd\n0.545254 0.674593 0.960877 Gd\n0.954746 0.674593 0.460877 Gd\n0.454746 0.325407 0.039123 Gd\n0.941614 0.119474 0.820984 Gd\n0.441614 0.880526 0.679016 Gd\n0.058386 0.880526 0.179016 Gd\n0.558386 0.119474 0.320984 Gd\n0.832990 0.498750 0.725346 Gd\n0.332990 0.501250 0.774654 Gd\n0.167010 0.501250 0.274654 Gd\n0.667010 0.498750 0.225346 Gd\n0.055242 0.508946 0.768159 Gd\n0.555242 0.491054 0.731841 Gd\n0.944758 0.491054 0.231841 Gd\n0.444758 0.508946 0.268159 Gd\n0.812014 0.263265 0.557605 Gd\n0.312014 0.736735 0.942395 Gd\n0.187986 0.736735 0.442395 Gd\n0.687986 0.263265 0.057605 Gd\n0.910605 0.365232 0.623294 C\n0.410605 0.634768 0.876706 C\n0.089395 0.634768 0.376706 C\n0.589395 0.365232 0.123294 C\n0.968277 0.427451 0.673385 C\n0.468277 0.572549 0.826615 C\n0.031723 0.572549 0.326615 C\n0.531723 0.427451 0.173385 C\n0.825389 0.790468 0.533578 Cl\n0.325389 0.209532 0.966422 Cl\n0.174611 0.209532 0.466422 Cl\n0.674611 0.790468 0.033578 Cl\n0.056339 0.186700 0.954728 Cl\n0.556339 0.813300 0.545272 Cl\n0.943661 0.813300 0.045272 Cl\n0.443661 0.186700 0.454728 Cl\n0.928717 0.594959 0.852535 Cl\n0.428717 0.405041 0.647465 Cl\n0.071283 0.405041 0.147465 Cl\n0.571283 0.594959 0.352535 Cl\n0.820804 0.978011 0.756486 Cl\n0.320804 0.021989 0.743514 Cl\n0.179196 0.021989 0.243514 Cl\n0.679196 0.978011 0.256486 Cl\n0.697110 0.397456 0.641700 Cl\n0.197110 0.602544 0.858300 Cl\n0.302890 0.602544 0.358300 Cl\n0.802890 0.397456 0.141700 Cl\n0.819273 0.198838 0.932242 Cl\n0.319273 0.801162 0.567758 Cl\n0.180727 0.801162 0.067758 Cl\n0.680727 0.198838 0.432242 Cl\n0.192266 0.431609 0.664633 Cl\n0.692266 0.568391 0.835367 Cl\n0.807734 0.568391 0.335367 Cl\n0.307734 0.431609 0.164633 Cl\n0.066749 0.809471 0.558369 Cl\n0.566749 0.190529 0.941631 Cl\n0.933251 0.190529 0.441631 Cl\n0.433251 0.809471 0.058369 Cl\n0.063812 0.021925 0.739072 Cl\n0.563812 0.978075 0.760928 Cl\n0.936188 0.978075 0.260928 Cl\n0.436188 0.021925 0.239072 Cl\n",
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"elements": [
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],
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"density": 4.362091260238063,
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"volume": 1719.658783938286,
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"formula_full": "Gd20 C8 Cl36",
"formula_reduced": "Gd5C2Cl9",
"formula_anonymous": "A2B5C9",
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"formation_energy": null,
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"updated_at": "2021-11-28T01:37:54.980000Z",
"spacegroup": 14
},
{
"id": "mp-560086",
"created_at": "2022-09-04T14:47:06.279655Z",
"structure_string": "Nd8 Ge6 S24\n1.0\n6.226749 -9.740063 0.000000\n6.226749 9.740063 0.000000\n-9.008941 0.000000 7.244323\nNd Ge S\n8 6 24\ndirect\n0.935902 0.474739 0.712639 Nd\n0.212639 0.974739 0.435902 Nd\n0.999147 0.999147 0.999147 Nd\n0.435902 0.212639 0.974739 Nd\n0.474739 0.712639 0.935902 Nd\n0.712639 0.935902 0.474739 Nd\n0.974739 0.435902 0.212639 Nd\n0.499147 0.499147 0.499147 Nd\n0.644027 0.469380 0.855812 Ge\n0.855812 0.644027 0.469380 Ge\n0.144027 0.355812 0.969380 Ge\n0.469380 0.855812 0.644027 Ge\n0.355812 0.969380 0.144027 Ge\n0.969380 0.144027 0.355812 Ge\n0.297369 0.612088 0.586102 S\n0.631713 0.086431 0.353038 S\n0.688219 0.872398 0.685942 S\n0.812711 0.885735 0.281558 S\n0.853038 0.586431 0.131713 S\n0.086102 0.112088 0.797369 S\n0.586431 0.131713 0.853038 S\n0.086431 0.353038 0.631713 S\n0.885735 0.281558 0.812711 S\n0.797369 0.086102 0.112088 S\n0.131713 0.853038 0.586431 S\n0.353038 0.631713 0.086431 S\n0.872398 0.685942 0.688219 S\n0.586102 0.297369 0.612088 S\n0.188219 0.185942 0.372398 S\n0.112088 0.797369 0.086102 S\n0.685942 0.688219 0.872398 S\n0.612088 0.586102 0.297369 S\n0.385735 0.312711 0.781558 S\n0.781558 0.385735 0.312711 S\n0.312711 0.781558 0.385735 S\n0.281558 0.812711 0.885735 S\n0.372398 0.188219 0.185942 S\n0.185942 0.372398 0.188219 S\n",
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"elements": [
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}
]
}