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{
"id": "jvasp-47888",
"created_at": "2022-09-04T14:36:48.699816Z",
"updated_at": "2022-09-04T14:36:48.699838Z",
"structure_string": "Li2 Mn4 O8\n1.0\n2.680792 -3.039689 4.021673\n-2.680792 3.039689 4.021673\n-3.072281 -2.643455 4.021673\nLi Mn O\n2 4 8\ndirect\n0.500000 -0.000001 0.500001 Li\n0.500000 0.500000 0.000000 Li\n-0.000000 0.499999 0.500000 Mn\n-0.000000 -0.000001 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.000000 Mn\n0.242338 0.761525 0.019179 O\n0.240749 0.214194 0.026562 O\n0.240756 0.767310 0.473438 O\n0.219295 0.238483 0.519180 O\n0.780704 0.761515 0.480821 O\n0.759243 0.232688 0.526562 O\n0.759250 0.785804 0.973439 O\n0.757662 0.238474 -0.019179 O\n",
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{
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"updated_at": "2022-09-04T14:36:58.054633Z",
"structure_string": "Bi2 Te4 Br8\n1.0\n7.208713 0.082879 0.034146\n-0.551777 7.610953 -0.147826\n-1.949771 -0.594004 9.077099\nBi Te Br\n2 4 8\ndirect\n0.285959 0.095663 0.615130 Bi\n0.714040 0.904337 0.384870 Bi\n0.890283 0.552075 0.802106 Te\n0.109717 0.447926 0.197894 Te\n0.762838 0.364973 0.006339 Te\n0.237161 0.635027 0.993661 Te\n0.554526 0.554564 0.319726 Br\n0.445474 0.445437 0.680274 Br\n0.788599 0.917977 0.110436 Br\n0.211400 0.082023 0.889564 Br\n0.639324 0.948061 0.701843 Br\n0.360675 0.051939 0.298157 Br\n0.068241 0.745874 0.531372 Br\n0.931759 0.254126 0.468628 Br\n",
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"volume": 498.3405365217823,
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"formula_full": "Bi2 Te4 Br8",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-50726",
"created_at": "2022-09-04T14:36:41.585727Z",
"updated_at": "2022-09-04T14:36:41.585746Z",
"structure_string": "Li2 Cu2 P2 O8\n1.0\n2.797981 4.093515 -0.000000\n-2.797981 4.093515 -0.000000\n0.000000 -0.000000 6.140012\nLi Cu P O\n2 2 2 8\ndirect\n0.500001 0.500001 0.000000 Li\n0.500001 0.500001 0.500000 Li\n0.198356 0.198356 0.250000 Cu\n0.801645 0.801645 0.750000 Cu\n0.139776 0.139776 0.750000 P\n0.860225 0.860225 0.250000 P\n0.197036 0.749379 0.250000 O\n0.250622 0.802965 0.750000 O\n0.253990 0.253990 0.549084 O\n0.253990 0.253990 0.950916 O\n0.746011 0.746011 0.049084 O\n0.746011 0.746011 0.450916 O\n0.749379 0.197036 0.250000 O\n0.802965 0.250622 0.750000 O\n",
"nsites": 14,
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"elements": [
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"density": 3.9068564209769097,
"density_atomic": 0.09953771640175184,
"volume": 140.65020281853285,
"volume_molar": 6.050109423541097,
"formula_full": "Li2 Cu2 P2 O8",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 63
},
{
"id": "jvasp-47472",
"created_at": "2022-09-04T14:36:58.893613Z",
"updated_at": "2022-09-04T14:36:58.893641Z",
"structure_string": "Li2 Cr2 P2 O8\n1.0\n2.768720 4.040787 0.000000\n-2.768720 4.040787 0.000000\n0.000000 -0.000000 6.408696\nLi Cr P O\n2 2 2 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.207950 0.207950 0.250000 Cr\n0.792051 0.792051 0.750000 Cr\n0.144603 0.144603 0.750000 P\n0.855397 0.855397 0.250000 P\n0.196866 0.740894 0.250000 O\n0.259107 0.803134 0.750000 O\n0.743704 0.743704 0.054623 O\n0.256297 0.256297 0.554624 O\n0.256297 0.256297 0.945377 O\n0.743704 0.743704 0.445377 O\n0.740894 0.196866 0.250000 O\n0.803134 0.259107 0.750000 O\n",
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"density_atomic": 0.09763001876250843,
"volume": 143.3985179707477,
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"formula_full": "Li2 Cr2 P2 O8",
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"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-50837",
"created_at": "2022-09-04T14:37:03.346978Z",
"updated_at": "2022-09-04T14:37:03.346998Z",
"structure_string": "Bi4 O3 F7\n1.0\n0.000000 5.755718 -0.030141\n3.929774 0.000000 0.000000\n0.000000 -0.122719 -8.356076\nBi O F\n4 3 7\ndirect\n0.771461 0.499999 0.118995 Bi\n0.768923 0.499999 0.627631 Bi\n0.257185 0.000000 0.379229 Bi\n0.199092 0.000000 0.876553 Bi\n0.946253 0.499999 0.875124 O\n0.030133 0.000000 0.121257 O\n0.028557 0.000000 0.630244 O\n0.976182 0.499999 0.374799 F\n0.374934 0.499999 0.229885 F\n0.362004 0.499999 0.541624 F\n0.416009 0.499999 0.886196 F\n0.559082 0.000000 0.051933 F\n0.654860 0.000000 0.392595 F\n0.568926 0.000000 0.720285 F\n",
"nsites": 14,
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"elements": [
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"formula_anonymous": "A3B4C7",
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{
"id": "jvasp-101882",
"created_at": "2022-09-04T14:36:54.869362Z",
"updated_at": "2022-09-04T14:36:54.869381Z",
"structure_string": "Sn1 H4 C3 O6\n1.0\n4.567388 -0.014961 -0.093348\n-0.650702 4.875326 -1.474005\n0.058160 -0.124099 6.705163\nSn H C O\n1 4 3 6\ndirect\n0.127067 0.133586 0.857375 Sn\n0.519581 0.656647 0.288288 H\n0.453769 0.450052 0.460371 H\n0.338418 0.604885 0.877794 H\n0.147400 0.956755 0.152849 H\n0.816188 0.347166 0.258329 C\n0.806484 0.773797 0.556942 C\n0.624432 0.553251 0.386045 C\n0.365511 0.421931 0.775967 O\n0.280678 0.927024 0.033740 O\n0.899084 0.398008 0.084859 O\n0.885320 0.157292 0.319390 O\n0.689192 0.937713 0.711450 O\n0.089294 0.804145 0.557518 O\n",
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"density_atomic": 0.0943226438921539,
"volume": 148.42671305956225,
"volume_molar": 6.384618275634386,
"formula_full": "Sn1 H4 C3 O6",
"formula_reduced": "SnH4(CO2)3",
"formula_anonymous": "AB3C4D6",
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"spacegroup": 1
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{
"id": "jvasp-50075",
"created_at": "2022-09-04T14:37:04.402404Z",
"updated_at": "2022-09-04T14:37:04.402430Z",
"structure_string": "Ga4 Hg2 O8\n1.0\n-0.000000 4.399395 4.399395\n4.399395 -0.000000 4.399395\n4.399395 4.399395 -0.000000\nGa Hg O\n4 2 8\ndirect\n0.500001 0.500001 0.000000 Ga\n0.500001 0.000000 0.500001 Ga\n0.000000 0.500001 0.500001 Ga\n0.500001 0.500001 0.500001 Ga\n0.125000 0.125000 0.125000 Hg\n0.875001 0.875001 0.875001 Hg\n0.270161 0.270161 0.270161 O\n0.689518 0.270161 0.270161 O\n0.729840 0.729840 0.310483 O\n0.729840 0.310483 0.729840 O\n0.270161 0.689518 0.270161 O\n0.270161 0.270161 0.689518 O\n0.310483 0.729840 0.729840 O\n0.729840 0.729840 0.729840 O\n",
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"formula_full": "Ga4 Hg2 O8",
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{
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"created_at": "2022-09-04T14:37:05.561635Z",
"updated_at": "2022-09-04T14:37:05.561653Z",
"structure_string": "V4 O10\n1.0\n11.734342 0.000000 0.000000\n0.000000 3.563802 0.000000\n0.000000 0.000000 4.292082\nV O\n4 10\ndirect\n0.147837 0.000000 0.889251 V\n0.352163 0.500000 0.110749 V\n0.647836 0.500000 0.110749 V\n0.852163 0.000000 0.889251 V\n0.000000 0.000000 0.992650 O\n0.146074 0.000000 0.514002 O\n0.181800 0.500000 0.995906 O\n0.318200 0.000000 0.004094 O\n0.353925 0.500000 0.485997 O\n0.500000 0.500000 0.007349 O\n0.646074 0.500000 0.485997 O\n0.681800 0.000000 0.004094 O\n0.818199 0.500000 0.995906 O\n0.853925 0.000000 0.514002 O\n",
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"volume": 179.49002557517693,
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"formula_full": "V4 O10",
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"spacegroup": 59
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{
"id": "jvasp-59558",
"created_at": "2022-09-04T14:36:56.699633Z",
"updated_at": "2022-09-04T14:36:56.699659Z",
"structure_string": "Co4 Ge2 O8\n1.0\n5.108231 -0.000000 2.949238\n1.702744 4.816086 2.949238\n0.000000 0.000000 5.898477\nCo Ge O\n4 2 8\ndirect\n0.499999 0.500000 0.500001 Co\n0.499999 0.500000 0.000000 Co\n0.500000 -0.000000 0.500000 Co\n-0.000001 0.500000 0.500000 Co\n0.874999 0.875001 0.875001 Ge\n0.125000 0.125000 0.125000 Ge\n0.749987 0.749988 0.749989 O\n0.250012 0.250013 0.749963 O\n0.250012 0.749963 0.250013 O\n0.749962 0.250013 0.250013 O\n0.749987 0.250037 0.749988 O\n0.250036 0.749988 0.749988 O\n0.250012 0.250013 0.250013 O\n0.749987 0.749988 0.250038 O\n",
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"spacegroup": 227
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{
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"created_at": "2022-09-04T14:36:55.158638Z",
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"structure_string": "Li2 Fe2 P2 O8\n1.0\n-2.833116 4.628459 0.000000\n2.833116 0.000000 5.567487\n2.833116 4.628459 0.000000\nLi Fe P O\n2 2 2 8\ndirect\n0.436844 0.250000 0.436844 Li\n0.186844 0.750000 0.186844 Li\n0.808166 0.250000 0.808166 Fe\n0.558166 0.750000 0.558166 Fe\n0.129527 0.250000 0.129527 P\n0.879527 0.750000 0.879528 P\n0.798754 0.090685 0.245573 O\n0.322270 0.103926 0.133866 O\n0.737793 0.603926 0.218344 O\n0.836259 0.590686 0.708070 O\n0.133866 0.396074 0.322270 O\n0.245573 0.409315 0.798755 O\n0.708069 0.909315 0.836259 O\n0.218343 0.896074 0.737794 O\n",
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{
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"created_at": "2022-09-04T14:36:55.778310Z",
"updated_at": "2022-09-04T14:36:55.778330Z",
"structure_string": "Ti2 Co4 O8\n1.0\n5.968908 -0.009129 -0.085785\n2.976547 5.173789 -0.085785\n2.911775 1.681114 4.754909\nTi Co O\n2 4 8\ndirect\n0.125000 0.624999 0.625001 Ti\n0.625000 0.124999 0.625001 Ti\n0.009817 0.009816 0.990183 Co\n0.240183 0.240182 0.259818 Co\n0.625000 0.624999 0.125001 Co\n0.625000 0.624999 0.625001 Co\n0.374864 0.374863 0.395662 O\n0.367124 0.847000 0.392939 O\n0.374864 0.374863 0.854611 O\n0.847001 0.367123 0.392939 O\n0.402999 0.882875 0.857064 O\n0.882876 0.402998 0.857064 O\n0.875136 0.875135 0.395391 O\n0.875136 0.875135 0.854341 O\n",
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{
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"created_at": "2022-09-04T14:37:11.753396Z",
"updated_at": "2022-09-04T14:37:11.753428Z",
"structure_string": "Fe4 Ge2 O8\n1.0\n5.162961 -0.000000 2.980837\n1.720987 4.867685 2.980837\n0.000000 -0.000000 5.961674\nFe Ge O\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.875000 0.875001 0.875000 Ge\n0.125000 0.125000 0.125000 Ge\n0.751211 0.751211 0.751210 O\n0.248789 0.248790 0.753631 O\n0.248790 0.753632 0.248789 O\n0.753632 0.248790 0.248790 O\n0.751211 0.246368 0.751211 O\n0.246368 0.751211 0.751210 O\n0.248789 0.248790 0.248789 O\n0.751211 0.751211 0.246368 O\n",
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}
]
}