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{
"id": "mp-754245",
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{
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"structure_string": "K4 Ca4 Co4 C24 S24 O40\n1.0\n11.521794 0.000000 0.000000\n0.000000 12.602243 0.000000\n0.000000 0.000000 13.334509\nK Ca Co C S O\n4 4 4 24 24 40\ndirect\n0.584130 0.935705 0.220757 K\n0.084130 0.564295 0.779243 K\n0.415870 0.435705 0.279243 K\n0.915870 0.064295 0.720757 K\n0.714894 0.942678 0.954181 Ca\n0.214894 0.557322 0.045819 Ca\n0.285106 0.442678 0.545819 Ca\n0.785106 0.057322 0.454181 Ca\n0.285766 0.926849 0.485231 Co\n0.785766 0.573151 0.514769 Co\n0.714234 0.426849 0.014769 Co\n0.214234 0.073151 0.985231 Co\n0.513794 0.057546 0.437523 C\n0.013794 0.442454 0.562477 C\n0.486206 0.557546 0.062477 C\n0.986206 0.942454 0.937523 C\n0.054297 0.062768 0.493791 C\n0.554297 0.437232 0.506209 C\n0.945703 0.562768 0.006209 C\n0.445703 0.937232 0.993791 C\n0.536368 0.010110 0.541512 C\n0.036368 0.489890 0.458488 C\n0.463632 0.510110 0.958488 C\n0.963632 0.989890 0.041512 C\n0.038861 0.993256 0.400570 C\n0.538861 0.506744 0.599430 C\n0.961139 0.493256 0.099430 C\n0.461139 0.006744 0.900570 C\n0.327465 0.676806 0.469757 C\n0.827465 0.823194 0.530243 C\n0.672535 0.176806 0.030243 C\n0.172535 0.323194 0.969757 C\n0.246334 0.689543 0.559523 C\n0.746334 0.810457 0.440477 C\n0.753666 0.189543 0.940477 C\n0.253666 0.310457 0.059523 C\n0.382297 0.037214 0.381914 S\n0.882297 0.462786 0.618086 S\n0.617703 0.537214 0.118086 S\n0.117703 0.962786 0.881914 S\n0.182758 0.059375 0.556633 S\n0.682758 0.440625 0.443367 S\n0.817242 0.559375 0.943367 S\n0.317242 0.940625 0.056633 S\n0.426550 0.945973 0.601482 S\n0.926550 0.554027 0.398518 S\n0.573450 0.445973 0.898518 S\n0.073450 0.054027 0.101482 S\n0.148104 0.909793 0.366778 S\n0.648104 0.590207 0.633222 S\n0.851896 0.409793 0.133222 S\n0.351896 0.090207 0.866778 S\n0.376926 0.788906 0.412616 S\n0.876926 0.711094 0.587384 S\n0.623074 0.288906 0.087384 S\n0.123074 0.211094 0.912616 S\n0.198350 0.812513 0.589948 S\n0.698350 0.687487 0.410052 S\n0.801650 0.312513 0.910052 S\n0.301650 0.187487 0.089948 S\n0.596085 0.107103 0.396098 O\n0.096085 0.392897 0.603902 O\n0.403915 0.607103 0.103902 O\n0.903915 0.892897 0.896098 O\n0.968371 0.118873 0.520601 O\n0.468371 0.381127 0.479399 O\n0.031629 0.618873 0.979399 O\n0.531629 0.881127 0.020601 O\n0.637179 0.020378 0.576010 O\n0.137179 0.479622 0.423990 O\n0.362821 0.520378 0.923990 O\n0.862821 0.979622 0.076010 O\n0.943883 0.999907 0.355039 O\n0.443883 0.500093 0.644961 O\n0.056117 0.499907 0.144961 O\n0.556117 0.000093 0.855039 O\n0.355199 0.584247 0.443039 O\n0.855199 0.915753 0.556961 O\n0.644801 0.084247 0.056961 O\n0.144801 0.415753 0.943039 O\n0.216652 0.606741 0.607001 O\n0.716652 0.893259 0.392999 O\n0.783348 0.106741 0.892999 O\n0.283348 0.393259 0.107001 O\n0.381345 0.727677 0.824432 O\n0.881345 0.772323 0.175568 O\n0.618655 0.227677 0.675568 O\n0.118655 0.272323 0.324432 O\n0.646817 0.773624 0.825978 O\n0.146817 0.726376 0.174022 O\n0.353183 0.273624 0.674022 O\n0.853183 0.226376 0.325978 O\n0.289329 0.720828 0.870982 O\n0.789329 0.779172 0.129018 O\n0.710671 0.220828 0.629018 O\n0.210671 0.279172 0.370982 O\n0.699189 0.828014 0.763315 O\n0.199189 0.671986 0.236685 O\n0.300811 0.328014 0.736685 O\n0.800811 0.171986 0.263315 O\n",
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"elements": [
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"volume_molar": 11.65992848981433,
"formula_full": "K4 Ca4 Co4 C24 S24 O40",
"formula_reduced": "KCaCoC6(S3O5)2",
"formula_anonymous": "ABCD6E6F10",
"energy": -635.0215231,
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"spacegroup": 19
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{
"id": "mp-1187149",
"created_at": "2022-09-04T14:40:26.429755Z",
"structure_string": "Sr3 Sc1\n1.0\n-2.781317 2.781317 5.786730\n2.781317 -2.781317 5.786730\n2.781317 2.781317 -5.786730\nSr Sc\n3 1\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sc\n",
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"formula_full": "Sr3 Sc1",
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"spacegroup": 139
},
{
"id": "mp-25201",
"created_at": "2022-09-04T14:40:26.440597Z",
"structure_string": "Bi2 Pd4 O8\n1.0\n6.891764 0.000000 0.000000\n0.000000 6.891764 0.000000\n0.000000 0.000000 4.561948\nBi Pd O\n2 4 8\ndirect\n0.500000 0.000000 0.510210 Bi\n0.000000 0.500000 0.489790 Bi\n0.250000 0.250000 0.000000 Pd\n0.250000 0.750000 0.000000 Pd\n0.750000 0.250000 0.000000 Pd\n0.750000 0.750000 0.000000 Pd\n0.775652 0.000000 0.774959 O\n0.000000 0.224348 0.225041 O\n0.500000 0.275652 0.774959 O\n0.275652 0.500000 0.225041 O\n0.724348 0.500000 0.225041 O\n0.224348 0.000000 0.774959 O\n0.000000 0.775652 0.225041 O\n0.500000 0.724348 0.774959 O\n",
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"density_atomic": 0.06461255439269133,
"volume": 216.67615731322354,
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"formula_full": "Bi2 Pd4 O8",
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"formula_anonymous": "AB2C4",
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{
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"created_at": "2022-09-04T14:40:26.449549Z",
"structure_string": "Be2 Hg1 Te1\n1.0\n0.000000 3.339434 3.339434\n3.339434 0.000000 3.339434\n3.339434 3.339434 0.000000\nBe Hg Te\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Be\n0.250000 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Te\n",
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"formula_full": "Be2 Hg1 Te1",
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{
"id": "mp-1217144",
"created_at": "2022-09-04T14:40:26.451073Z",
"structure_string": "Ti4 Al1 Ge7\n1.0\n-1.849683 1.849683 14.174752\n1.849683 -1.849683 14.174752\n1.849683 1.849683 -14.174752\nTi Al Ge\n4 1 7\ndirect\n0.825268 0.825268 0.000000 Ti\n0.072930 0.572930 0.500000 Ti\n0.427070 0.927070 0.500000 Ti\n0.174732 0.174732 0.000000 Ti\n0.250000 0.750000 0.500000 Al\n0.658786 0.658786 0.000000 Ge\n0.906366 0.406366 0.500000 Ge\n0.593634 0.093634 0.500000 Ge\n0.341214 0.341214 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.750000 0.250000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n",
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"formula_full": "Ti4 Al1 Ge7",
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{
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"created_at": "2022-09-04T14:40:26.453821Z",
"structure_string": "Cs2 Ti2 H20 C8 O26\n1.0\n11.945101 0.000000 0.000000\n0.000000 7.228416 0.000000\n0.000000 1.677090 7.838244\nCs Ti H C O\n2 2 20 8 26\ndirect\n0.750000 0.943825 0.740243 Cs\n0.250000 0.056175 0.259757 Cs\n0.250000 0.316495 0.700600 Ti\n0.750000 0.683505 0.299400 Ti\n0.181096 0.678900 0.577032 H\n0.681096 0.321100 0.422968 H\n0.818904 0.321100 0.422968 H\n0.318904 0.678900 0.577032 H\n0.065042 0.877530 0.881749 H\n0.565042 0.122470 0.118251 H\n0.934958 0.122470 0.118251 H\n0.434958 0.877530 0.881749 H\n0.186447 0.547886 0.102886 H\n0.686447 0.452114 0.897114 H\n0.813553 0.452114 0.897114 H\n0.313553 0.547886 0.102886 H\n0.018855 0.836417 0.709630 H\n0.518855 0.163583 0.290370 H\n0.981145 0.163583 0.290370 H\n0.481145 0.836417 0.709630 H\n0.926330 0.621235 0.064116 H\n0.426330 0.378765 0.935884 H\n0.073670 0.378765 0.935884 H\n0.573670 0.621235 0.064116 H\n0.991086 0.324096 0.739898 C\n0.491086 0.675904 0.260102 C\n0.008914 0.675904 0.260102 C\n0.508914 0.324096 0.739898 C\n0.021513 0.275703 0.574184 C\n0.521513 0.724297 0.425816 C\n0.978487 0.724297 0.425816 C\n0.478487 0.275703 0.574184 C\n0.250000 0.619627 0.635463 O\n0.750000 0.380373 0.364537 O\n0.250000 0.129399 0.863206 O\n0.750000 0.870601 0.136794 O\n0.250000 0.475546 0.070236 O\n0.750000 0.524454 0.929764 O\n0.082048 0.398006 0.811129 O\n0.582048 0.601994 0.188871 O\n0.917952 0.601994 0.188871 O\n0.417952 0.398006 0.811129 O\n0.129179 0.279152 0.540620 O\n0.629179 0.720848 0.459380 O\n0.870821 0.720848 0.459380 O\n0.370821 0.279152 0.540620 O\n0.898547 0.301270 0.809747 O\n0.398547 0.698730 0.190253 O\n0.101453 0.698730 0.190253 O\n0.601453 0.301270 0.809747 O\n0.947004 0.225604 0.481052 O\n0.447004 0.774396 0.518948 O\n0.052996 0.774396 0.518948 O\n0.552996 0.225604 0.481052 O\n0.995540 0.860846 0.822378 O\n0.495540 0.139154 0.177622 O\n0.004460 0.139154 0.177622 O\n0.504460 0.860846 0.822378 O\n",
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"formula_full": "Cs2 Ti2 H20 C8 O26",
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"spacegroup": 11
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{
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