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{
"id": "jvasp-11038",
"created_at": "2022-09-04T14:37:15.646816Z",
"updated_at": "2022-09-04T14:37:15.646845Z",
"structure_string": "Mg2 V4 O8\n1.0\n2.909219 0.003793 0.004978\n1.444806 7.361639 -0.080396\n1.440116 1.459182 7.268615\nMg V O\n2 4 8\ndirect\n0.323947 0.206927 0.153664 Mg\n0.682367 0.825082 0.818773 Mg\n0.636296 0.565342 0.170515 V\n0.144906 0.202568 0.516128 V\n0.861402 0.829428 0.456308 V\n0.369999 0.466662 0.801917 V\n0.862395 0.615187 0.668600 O\n0.468814 0.751359 0.319486 O\n0.537491 0.280640 0.652950 O\n0.143907 0.416812 0.303833 O\n0.168983 0.688142 0.982440 O\n0.787455 0.097356 0.336225 O\n0.837327 0.343863 0.989992 O\n0.218872 0.934644 0.636214 O\n",
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{
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"structure_string": "Ca2 Cr4 S8\n1.0\n7.235300 0.006755 0.002746\n-3.611563 -6.289318 0.003932\n-3.617131 1.933112 -5.981513\nCa Cr S\n2 4 8\ndirect\n-0.000006 -0.000009 0.000011 Ca\n0.500009 0.500005 0.499996 Ca\n0.000008 0.000006 0.500012 Cr\n0.500010 0.000006 0.000005 Cr\n0.499997 0.999995 0.499999 Cr\n0.000001 0.499998 0.500012 Cr\n0.026775 0.762189 0.291363 S\n0.029580 0.759412 0.740608 S\n0.473215 0.208644 0.737802 S\n0.529565 0.240583 0.259409 S\n0.526799 0.791366 0.262200 S\n0.970440 0.240601 0.259418 S\n0.470431 0.759408 0.740590 S\n0.973217 0.237801 0.708655 S\n",
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"volume": 271.90670422739845,
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"formula_full": "Ca2 Cr4 S8",
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{
"id": "jvasp-9328",
"created_at": "2022-09-04T14:37:28.403260Z",
"updated_at": "2022-09-04T14:37:28.403281Z",
"structure_string": "Ba2 Y1 Sn3 O8\n1.0\n4.292339 -0.000000 0.000000\n-0.000000 4.292339 0.000000\n-0.000000 -0.000000 11.641479\nBa Y Sn O\n2 1 3 8\ndirect\n0.500000 0.500000 0.170483 Ba\n0.500000 0.500000 0.829517 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.366308 Sn\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.633692 Sn\n0.000000 0.500000 0.374465 O\n0.500000 0.000000 0.374465 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.186347 O\n0.000000 0.500000 0.625535 O\n0.500000 0.000000 0.625535 O\n0.000000 0.000000 0.813654 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.06527274063068639,
"volume": 214.48463577180092,
"volume_molar": 9.226119053393688,
"formula_full": "Ba2 Y1 Sn3 O8",
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"formula_anonymous": "AB2C3D8",
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{
"id": "jvasp-10165",
"created_at": "2022-09-04T14:37:14.350326Z",
"updated_at": "2022-09-04T14:37:14.350340Z",
"structure_string": "Mg2 Bi4 O8\n1.0\n3.394785 -0.000123 -0.000244\n-1.697146 6.489274 -0.039858\n-1.696940 -2.635635 9.637795\nMg Bi O\n2 4 8\ndirect\n0.490218 0.733389 0.239100 Mg\n0.490255 0.233549 0.739020 Mg\n0.692202 0.296949 0.079554 Bi\n0.692327 0.797070 0.579689 Bi\n0.288108 0.169867 0.398426 Bi\n0.288239 0.669988 0.898562 Bi\n0.655520 0.552507 0.750627 O\n0.655361 0.052294 0.250525 O\n0.325073 0.914643 0.727589 O\n0.324918 0.414429 0.227487 O\n0.110748 0.325656 0.887900 O\n0.110697 0.825559 0.387900 O\n0.869692 0.641277 0.090213 O\n0.869741 0.141377 0.590213 O\n",
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"density": 7.932526368061699,
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"spacegroup": 12
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{
"id": "jvasp-9653",
"created_at": "2022-09-04T14:37:27.586037Z",
"updated_at": "2022-09-04T14:37:27.586048Z",
"structure_string": "Y2 Sn4 O8\n1.0\n5.522853 0.112756 -2.734853\n-1.458130 5.191579 -2.717822\n-0.049374 0.059971 6.843114\nY Sn O\n2 4 8\ndirect\n0.876946 0.126947 0.753891 Y\n0.123055 0.873054 0.246109 Y\n0.500000 0.000000 0.000000 Sn\n0.500000 0.500001 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.755012 0.506649 0.856283 O\n0.101271 0.849634 0.856283 O\n0.244988 0.493351 0.143717 O\n0.898729 0.150367 0.143718 O\n0.501539 0.107253 0.360141 O\n0.858604 0.752886 0.360141 O\n0.141396 0.247115 0.639860 O\n0.498462 0.892748 0.639859 O\n",
"nsites": 14,
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"formula_full": "Y2 Sn4 O8",
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"spacegroup": 15
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{
"id": "jvasp-21838",
"created_at": "2022-09-04T14:37:32.970171Z",
"updated_at": "2022-09-04T14:37:32.970200Z",
"structure_string": "Ba6 Cr2 N6\n1.0\n4.124857 -7.144461 0.000000\n4.124857 7.144461 0.000000\n0.000000 -0.000000 5.533085\nBa Cr N\n6 2 6\ndirect\n0.638904 0.913990 0.250000 Ba\n0.913990 0.275088 0.749999 Ba\n0.724913 0.638903 0.749999 Ba\n0.275088 0.361097 0.250000 Ba\n0.086011 0.724912 0.250000 Ba\n0.361097 0.086010 0.749999 Ba\n0.666667 0.333333 0.250000 Cr\n0.333333 0.666667 0.749999 Cr\n0.550072 0.868243 0.749999 N\n0.868242 0.318172 0.250000 N\n0.681829 0.550071 0.250000 N\n0.318171 0.449929 0.749999 N\n0.131758 0.681829 0.749999 N\n0.449929 0.131758 0.250000 N\n",
"nsites": 14,
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"density": 5.152897482297617,
"density_atomic": 0.04292915411326144,
"volume": 326.1187015952685,
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"formula_full": "Ba6 Cr2 N6",
"formula_reduced": "Ba3CrN3",
"formula_anonymous": "AB3C3",
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"spacegroup": 176
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{
"id": "jvasp-12502",
"created_at": "2022-09-04T14:37:33.540861Z",
"updated_at": "2022-09-04T14:37:33.540897Z",
"structure_string": "Pr4 Br10\n1.0\n0.000000 7.799940 -0.314329\n4.189085 0.000000 0.000000\n0.000000 -0.202861 -13.396699\nPr Br\n4 10\ndirect\n0.072620 0.750001 0.160759 Pr\n0.927380 0.250000 0.839241 Pr\n0.573272 0.750001 0.658588 Pr\n0.426728 0.250000 0.341412 Pr\n0.672988 0.750001 0.270207 Br\n0.327012 0.250000 0.729793 Br\n0.153862 0.750001 0.931465 Br\n0.846138 0.250000 0.068535 Br\n0.694912 0.250000 0.509771 Br\n0.305088 0.750001 0.490229 Br\n0.044779 0.250000 0.323815 Br\n0.955222 0.750001 0.676185 Br\n0.351052 0.250000 0.120378 Br\n0.648948 0.750001 0.879622 Br\n",
"nsites": 14,
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"elements": [
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"density": 5.166147602363673,
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"volume": 437.99905468670215,
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"formula_full": "Pr4 Br10",
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"spacegroup": 11
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{
"id": "jvasp-9371",
"created_at": "2022-09-04T14:37:28.772913Z",
"updated_at": "2022-09-04T14:37:28.772932Z",
"structure_string": "Zn2 Co4 S8\n1.0\n5.900019 -0.000062 3.406273\n1.966621 5.562580 3.406261\n-0.000070 -0.000063 6.812666\nZn Co S\n2 4 8\ndirect\n0.874985 0.875015 0.875015 Zn\n0.125016 0.124985 0.124985 Zn\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 -0.000000 Co\n-0.000000 0.500000 0.500001 Co\n0.500000 1.000000 0.500000 Co\n0.734695 0.734696 0.734696 S\n0.265304 0.265307 0.704083 S\n0.265304 0.704083 0.265307 S\n0.704110 0.265297 0.265296 S\n0.734697 0.295917 0.734693 S\n0.295890 0.734703 0.734703 S\n0.265304 0.265305 0.265304 S\n0.734696 0.734692 0.295917 S\n",
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"formula_full": "Zn2 Co4 S8",
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{
"id": "jvasp-52124",
"created_at": "2022-09-04T14:37:10.471453Z",
"updated_at": "2022-09-04T14:37:10.471479Z",
"structure_string": "Mg4 V2 O8\n1.0\n5.135516 -0.000000 2.964991\n1.711839 4.841810 2.964991\n-0.000000 0.000000 5.929982\nMg V O\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500001 0.500000 -0.000000 Mg\n0.500001 0.500000 0.499999 Mg\n0.125000 0.125000 0.125000 V\n0.875001 0.875000 0.874999 V\n0.748845 0.748844 0.748843 O\n0.251156 0.251156 0.746530 O\n0.251157 0.746531 0.251156 O\n0.746531 0.251156 0.251156 O\n0.748845 0.253469 0.748843 O\n0.253470 0.748844 0.748843 O\n0.251156 0.251156 0.251156 O\n0.748845 0.748844 0.253469 O\n",
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{
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"structure_string": "Sr6 Cr2 N6\n1.0\n3.870265 -6.703497 0.000000\n3.870265 6.703497 -0.000000\n-0.000000 -0.000000 5.243598\nSr Cr N\n6 2 6\ndirect\n0.913427 0.270758 0.250000 Sr\n0.270758 0.357332 0.750000 Sr\n0.642669 0.913427 0.750000 Sr\n0.357332 0.086574 0.250000 Sr\n0.729243 0.642669 0.250000 Sr\n0.086574 0.729243 0.750000 Sr\n0.333334 0.666668 0.250000 Cr\n0.666668 0.333334 0.750000 Cr\n0.880682 0.314653 0.750000 N\n0.314653 0.433972 0.250000 N\n0.566030 0.880682 0.250000 N\n0.433971 0.119319 0.750000 N\n0.685349 0.566030 0.750000 N\n0.119319 0.685348 0.250000 N\n",
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{
"id": "jvasp-9662",
"created_at": "2022-09-04T14:37:28.776001Z",
"updated_at": "2022-09-04T14:37:28.776031Z",
"structure_string": "Mg2 Cu4 O8\n1.0\n5.259273 0.000000 -2.761185\n-1.449658 5.055538 -2.761185\n-0.243286 -0.322853 5.925913\nMg Cu O\n2 4 8\ndirect\n0.374999 0.625001 0.749999 Mg\n0.624999 0.375000 0.249999 Mg\n-0.000000 0.000000 0.500000 Cu\n-0.000000 0.500000 -0.000000 Cu\n0.499999 0.000000 0.499999 Cu\n0.000000 0.000000 0.000000 Cu\n0.760964 0.782869 0.521928 O\n0.760938 0.239035 0.978068 O\n0.217131 0.239036 0.978069 O\n0.239034 0.217132 0.478069 O\n0.239034 0.760940 0.478069 O\n0.239060 0.760965 0.021929 O\n0.760964 0.239061 0.521929 O\n0.782868 0.760965 0.021929 O\n",
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"formula_full": "Mg2 Cu4 O8",
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{
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"created_at": "2022-09-04T14:37:28.779308Z",
"updated_at": "2022-09-04T14:37:28.779318Z",
"structure_string": "Ca2 Mn4 S8\n1.0\n6.045832 -0.000000 -3.174139\n-1.666463 5.811626 -3.174139\n0.395010 0.524197 8.097248\nCa Mn S\n2 4 8\ndirect\n0.375000 0.625001 0.750001 Ca\n0.625000 0.375000 0.250000 Ca\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.775113 0.793136 0.550226 S\n0.742910 0.224888 0.949774 S\n0.206865 0.224888 0.949775 S\n0.224887 0.206865 0.449774 S\n0.224887 0.742911 0.449775 S\n0.257090 0.775113 0.050226 S\n0.775113 0.257090 0.550226 S\n0.793135 0.775113 0.050226 S\n",
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"formula_full": "Ca2 Mn4 S8",
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"spacegroup": 141
}
]
}