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{
"id": "jvasp-42863",
"created_at": "2022-09-04T14:37:07.856619Z",
"updated_at": "2022-09-04T14:37:07.856636Z",
"structure_string": "Pr4 Cr4 Se12\n1.0\n3.971632 0.000000 0.000000\n0.000000 8.179785 0.000000\n0.000000 0.000000 13.752591\nPr Cr Se\n4 4 12\ndirect\n0.250000 0.094513 0.828336 Pr\n0.750000 0.405487 0.328336 Pr\n0.250000 0.594513 0.671664 Pr\n0.750000 0.905487 0.171664 Pr\n0.250000 0.338499 0.051107 Cr\n0.750000 0.161501 0.551107 Cr\n0.250000 0.838498 0.448893 Cr\n0.750000 0.661501 0.948892 Cr\n0.250000 0.842083 0.004753 Se\n0.750000 0.157917 0.995247 Se\n0.250000 0.342083 0.495247 Se\n0.750000 0.809443 0.788178 Se\n0.250000 0.690557 0.288178 Se\n0.250000 0.987068 0.608089 Se\n0.250000 0.190557 0.211822 Se\n0.750000 0.512931 0.108089 Se\n0.750000 0.657916 0.504753 Se\n0.750000 0.012931 0.391911 Se\n0.750000 0.309443 0.711822 Se\n0.250000 0.487069 0.891911 Se\n",
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{
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"updated_at": "2022-09-04T14:37:08.342208Z",
"structure_string": "Sc4 Ti4 O12\n1.0\n5.115429 0.000000 0.000000\n0.000000 5.505446 0.000000\n0.000000 0.000000 7.517686\nSc Ti O\n4 4 12\ndirect\n0.973456 0.925816 0.758038 Sc\n0.526544 0.425815 0.758038 Sc\n0.473456 0.574185 0.258038 Sc\n0.026544 0.074185 0.258038 Sc\n0.000005 0.499990 0.508046 Ti\n0.499995 -0.000011 0.508046 Ti\n0.500005 0.000011 0.008046 Ti\n-0.000005 0.500011 0.008046 Ti\n0.181047 0.809574 0.078635 O\n0.318971 0.309569 0.437481 O\n0.318953 0.309573 0.078635 O\n0.352253 0.066221 0.758051 O\n0.647747 0.933780 0.258051 O\n0.818953 0.190427 0.578635 O\n0.681047 0.690428 0.578635 O\n0.818971 0.190432 0.937482 O\n0.181029 0.809569 0.437481 O\n0.852254 0.433779 0.258051 O\n0.681029 0.690432 0.937482 O\n0.147747 0.566222 0.758051 O\n",
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{
"id": "jvasp-18942",
"created_at": "2022-09-04T14:37:07.996793Z",
"updated_at": "2022-09-04T14:37:07.996808Z",
"structure_string": "Si4 Pt4\n1.0\n3.653857 0.000000 0.000000\n-0.000000 5.713382 0.000000\n0.000000 0.000000 5.985556\nSi Pt\n4 4\ndirect\n0.250000 0.679864 0.084340 Si\n0.750001 0.320136 0.915661 Si\n0.250000 0.179864 0.415660 Si\n0.750001 0.820136 0.584340 Si\n0.250000 0.490477 0.694697 Pt\n0.750001 0.509523 0.305304 Pt\n0.250000 0.990477 0.805304 Pt\n0.750001 0.009523 0.194696 Pt\n",
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{
"id": "jvasp-34550",
"created_at": "2022-09-04T14:37:08.020613Z",
"updated_at": "2022-09-04T14:37:08.020629Z",
"structure_string": "K4 Cl4 O12\n1.0\n4.628117 0.000000 0.000000\n0.000000 5.585603 0.000000\n0.000000 0.000000 13.071142\nK Cl O\n4 4 12\ndirect\n0.982556 0.250000 0.354044 K\n0.017445 0.750000 0.645956 K\n0.482556 0.750000 0.145956 K\n0.517445 0.250000 0.854044 K\n0.527713 0.750000 0.414200 Cl\n0.972288 0.750000 0.914200 Cl\n0.027713 0.250000 0.085800 Cl\n0.472288 0.250000 0.585799 Cl\n0.521353 0.465862 0.652146 O\n0.656696 0.750000 0.941387 O\n0.978648 0.034137 0.152146 O\n0.343304 0.250000 0.058613 O\n0.521353 0.034137 0.652146 O\n0.478647 0.534137 0.347854 O\n0.021353 0.965862 0.847853 O\n0.156696 0.250000 0.558613 O\n0.478647 0.965862 0.347854 O\n0.021353 0.534137 0.847853 O\n0.843305 0.750000 0.441387 O\n0.978648 0.465862 0.152146 O\n",
"nsites": 20,
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"volume": 337.8997939293674,
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{
"id": "jvasp-50201",
"created_at": "2022-09-04T14:37:08.114256Z",
"updated_at": "2022-09-04T14:37:08.114286Z",
"structure_string": "Lu4 Al4 O12\n1.0\n5.097520 0.000000 0.000000\n0.000000 5.352665 0.000000\n0.000000 0.000000 7.324713\nLu Al O\n4 4 12\ndirect\n0.016896 0.934747 0.750000 Lu\n0.483104 0.434746 0.750000 Lu\n0.516896 0.565255 0.250000 Lu\n0.983104 0.065254 0.250000 Lu\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.803080 0.800881 0.052519 O\n0.696920 0.300881 0.447481 O\n0.696920 0.300881 0.052519 O\n0.601649 0.032007 0.750000 O\n0.398351 0.967994 0.250000 O\n0.196920 0.199120 0.552518 O\n0.303080 0.699120 0.947481 O\n0.196920 0.199120 0.947481 O\n0.803080 0.800881 0.447481 O\n0.101649 0.467994 0.250000 O\n0.303080 0.699120 0.552518 O\n0.898351 0.532007 0.750000 O\n",
"nsites": 20,
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"density": 8.306861095442404,
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"volume": 199.85711533916233,
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"formula_full": "Lu4 Al4 O12",
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{
"id": "jvasp-5200",
"created_at": "2022-09-04T14:37:08.151878Z",
"updated_at": "2022-09-04T14:37:08.151905Z",
"structure_string": "Bi4 Se4 I4\n1.0\n4.258323 0.000000 0.000000\n0.000000 8.824060 0.000000\n0.000000 0.000000 10.739937\nBi Se I\n4 4 4\ndirect\n0.750000 0.128224 0.128750 Bi\n0.250000 0.871776 0.871250 Bi\n0.750000 0.628224 0.371250 Bi\n0.250000 0.371776 0.628750 Bi\n0.250000 0.170336 0.950084 Se\n0.750000 0.329664 0.450084 Se\n0.250000 0.670336 0.549916 Se\n0.750000 0.829664 0.049916 Se\n0.250000 0.484764 0.172859 I\n0.750000 0.015236 0.672859 I\n0.250000 0.984764 0.327141 I\n0.750000 0.515236 0.827141 I\n",
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"chemical_system": "Bi-I-Se",
"density": 6.827882302426187,
"density_atomic": 0.0297353092485871,
"volume": 403.5606255068691,
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"formula_full": "Bi4 Se4 I4",
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"spacegroup": 62
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{
"id": "jvasp-56438",
"created_at": "2022-09-04T14:37:08.443101Z",
"updated_at": "2022-09-04T14:37:08.443111Z",
"structure_string": "Yb4 Pt4\n1.0\n4.379316 -0.000000 0.000000\n0.000000 5.521366 0.000000\n0.000000 0.000000 7.057028\nYb Pt\n4 4\ndirect\n0.250000 0.142129 0.184281 Yb\n0.750001 0.642129 0.315719 Yb\n0.750001 0.857872 0.815720 Yb\n0.250000 0.357872 0.684281 Yb\n0.750001 0.155187 0.458860 Pt\n0.250000 0.844814 0.541140 Pt\n0.250000 0.655187 0.041140 Pt\n0.750001 0.344813 0.958860 Pt\n",
"nsites": 8,
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"volume": 170.63757126271545,
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{
"id": "jvasp-29759",
"created_at": "2022-09-04T14:37:08.597941Z",
"updated_at": "2022-09-04T14:37:08.597969Z",
"structure_string": "Pb4 C4 N8\n1.0\n3.838556 0.000000 0.000000\n0.000000 5.587220 0.000000\n0.000000 0.000000 11.927296\nPb C N\n4 4 8\ndirect\n0.471336 0.390862 0.636734 Pb\n0.971336 0.109138 0.136734 Pb\n0.971336 0.609138 0.363266 Pb\n0.471336 0.890862 0.863267 Pb\n0.971220 0.383274 0.897426 C\n0.471219 0.616726 0.102574 C\n0.971220 0.883274 0.602575 C\n0.471219 0.116726 0.397426 C\n0.471214 0.821279 0.060794 N\n0.971214 0.678721 0.560794 N\n0.471234 0.921685 0.350706 N\n0.971235 0.578315 0.850706 N\n0.471234 0.421685 0.149294 N\n0.471214 0.321279 0.439206 N\n0.971214 0.178721 0.939206 N\n0.971235 0.078315 0.649294 N\n",
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{
"id": "jvasp-5215",
"created_at": "2022-09-04T14:37:08.344950Z",
"updated_at": "2022-09-04T14:37:08.344971Z",
"structure_string": "Bi8 Se12\n1.0\n4.167020 0.000000 0.000000\n0.000000 11.627026 0.000000\n0.000000 0.000000 11.966218\nBi Se\n8 12\ndirect\n0.250000 0.961454 0.842552 Bi\n0.750000 0.038547 0.157448 Bi\n0.750000 0.461454 0.657448 Bi\n0.250000 0.538547 0.342552 Bi\n0.250000 0.171087 0.509793 Bi\n0.750000 0.828913 0.490207 Bi\n0.750000 0.671087 0.990207 Bi\n0.250000 0.328913 0.009793 Bi\n0.750000 0.133717 0.945193 Se\n0.250000 0.866283 0.054807 Se\n0.250000 0.553780 0.874384 Se\n0.750000 0.446220 0.125616 Se\n0.750000 0.053780 0.625616 Se\n0.750000 0.698288 0.282283 Se\n0.250000 0.198288 0.217717 Se\n0.750000 0.801713 0.782283 Se\n0.750000 0.366283 0.445193 Se\n0.250000 0.301713 0.717717 Se\n0.250000 0.946220 0.374384 Se\n0.250000 0.633718 0.554807 Se\n",
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{
"id": "jvasp-55531",
"created_at": "2022-09-04T14:37:08.645425Z",
"updated_at": "2022-09-04T14:37:08.645445Z",
"structure_string": "Sr4 Pb4 O12\n1.0\n5.925384 -0.000000 0.000000\n-0.000000 6.093364 0.000000\n0.000000 0.000000 8.427616\nSr Pb O\n4 4 12\ndirect\n0.986031 0.447270 0.250000 Sr\n0.486032 0.052730 0.750000 Sr\n0.513968 0.947270 0.250000 Sr\n0.013968 0.552729 0.750000 Sr\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.500000 Pb\n0.603684 0.458911 0.750000 O\n0.103684 0.041088 0.250000 O\n0.198789 0.297312 0.945741 O\n0.698788 0.202688 0.054260 O\n0.301211 0.797312 0.554260 O\n0.698788 0.202688 0.445741 O\n0.801211 0.702687 0.054260 O\n0.301211 0.797312 0.945741 O\n0.396315 0.541088 0.250000 O\n0.198789 0.297312 0.554260 O\n0.801211 0.702687 0.445741 O\n0.896315 0.958911 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:37:08.630138Z",
"updated_at": "2022-09-04T14:37:08.630168Z",
"structure_string": "Dy4 Mn4 Si4\n1.0\n4.135306 0.000000 0.000000\n-0.000000 6.987560 0.000000\n0.000000 0.000000 7.413325\nDy Mn Si\n4 4 4\ndirect\n0.250000 0.002627 0.812911 Dy\n0.750001 0.997373 0.187088 Dy\n0.250000 0.502627 0.687088 Dy\n0.750001 0.497373 0.312911 Dy\n0.750001 0.859383 0.560885 Mn\n0.250000 0.140617 0.439115 Mn\n0.750001 0.359383 0.939114 Mn\n0.250000 0.640617 0.060885 Mn\n0.250000 0.291828 0.108133 Si\n0.750001 0.708172 0.891867 Si\n0.250000 0.791828 0.391867 Si\n0.750001 0.208172 0.608132 Si\n",
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"volume": 214.21320625728555,
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{
"id": "jvasp-54589",
"created_at": "2022-09-04T14:37:08.763276Z",
"updated_at": "2022-09-04T14:37:08.763288Z",
"structure_string": "Mn8 Ge4 S16\n1.0\n6.065813 -0.000648 -0.001852\n0.000803 7.370538 -0.000417\n0.003805 0.000680 12.655859\nMn Ge S\n8 4 16\ndirect\n0.492958 0.749986 0.230987 Mn\n0.007057 0.750026 0.730984 Mn\n0.507093 0.249980 0.769012 Mn\n0.499917 0.000019 0.499996 Mn\n0.992892 0.250020 0.269009 Mn\n0.000100 0.999945 0.000021 Mn\n0.000080 0.499973 -0.000006 Mn\n0.499901 0.500050 0.500016 Mn\n0.417406 0.249983 0.089193 Ge\n0.582696 0.749976 0.910811 Ge\n0.917291 0.750018 0.410809 Ge\n0.082603 0.250027 0.589188 Ge\n0.246282 0.488538 0.167931 S\n0.746340 0.749965 0.072979 S\n0.753777 0.511415 0.832067 S\n0.786832 0.249972 0.092064 S\n0.253730 0.488557 0.667948 S\n0.246227 0.250034 0.427016 S\n0.713179 0.250024 0.592058 S\n0.253762 0.249966 0.927024 S\n0.753779 0.988546 0.832074 S\n0.246288 0.011445 0.167947 S\n0.286716 0.750024 0.407914 S\n0.213272 0.749975 0.907912 S\n0.746202 0.988571 0.332059 S\n0.253734 0.011483 0.667935 S\n0.746199 0.511453 0.332069 S\n0.753667 0.750030 0.572981 S\n",
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"volume": 565.8220672048914,
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"formula_full": "Mn8 Ge4 S16",
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}
]
}