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{
"id": "jvasp-9505",
"created_at": "2022-09-04T14:37:15.413991Z",
"updated_at": "2022-09-04T14:37:15.414016Z",
"structure_string": "Sr4 Fe2 S2 O6\n1.0\n3.971774 0.000000 0.000000\n0.000000 3.971774 0.000000\n0.000000 -0.000000 13.475236\nSr Fe S O\n4 2 2 6\ndirect\n0.000000 0.500000 0.860608 Sr\n0.500000 0.000000 0.139393 Sr\n0.000000 0.500000 0.600394 Sr\n0.500000 0.000000 0.399606 Sr\n0.500000 0.000000 0.724800 Fe\n0.000000 0.500000 0.275200 Fe\n0.500000 0.000000 0.905177 S\n0.000000 0.500000 0.094823 S\n0.500000 0.500000 0.727263 O\n0.000000 0.000000 0.727263 O\n0.000000 0.000000 0.272737 O\n0.500000 0.500000 0.272737 O\n0.500000 0.000000 0.583545 O\n0.000000 0.500000 0.416455 O\n",
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{
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"updated_at": "2022-09-04T14:37:29.104533Z",
"structure_string": "Te2 H4 O8\n1.0\n5.237916 0.000000 -2.500352\n0.000000 4.922497 0.000000\n0.212132 0.000000 5.272531\nTe H O\n2 4 8\ndirect\n0.998506 0.500566 0.523362 Te\n0.998506 0.999435 0.023362 Te\n0.388988 0.297735 0.515953 H\n0.604894 0.761900 0.742103 H\n0.604894 0.738101 0.242104 H\n0.388988 0.202265 0.015954 H\n0.338696 0.357892 0.667404 O\n0.661820 0.857014 0.923032 O\n0.661820 0.642986 0.423032 O\n0.338696 0.142108 0.167404 O\n0.880468 0.188339 0.670839 O\n0.114704 0.683367 0.879567 O\n0.114704 0.816634 0.379567 O\n0.880468 0.311662 0.170839 O\n",
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"volume": 138.5558817022834,
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"formula_full": "Te2 H4 O8",
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"spacegroup": 7
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{
"id": "jvasp-11599",
"created_at": "2022-09-04T14:37:06.333004Z",
"updated_at": "2022-09-04T14:37:06.333030Z",
"structure_string": "Al4 Cu2 O8\n1.0\n4.991425 0.000000 2.881800\n1.663808 4.705960 2.881800\n0.000000 0.000000 5.763602\nAl Cu O\n4 2 8\ndirect\n0.500000 -0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.125000 0.125000 0.125000 Cu\n0.874999 0.875000 0.875000 Cu\n0.735331 0.735331 0.735331 O\n0.264669 0.264669 0.705993 O\n0.264669 0.705993 0.264669 O\n0.705992 0.264669 0.264669 O\n0.735331 0.294007 0.735331 O\n0.294007 0.735331 0.735331 O\n0.264669 0.264669 0.264669 O\n0.735331 0.735331 0.294007 O\n",
"nsites": 14,
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"density": 4.452510320254815,
"density_atomic": 0.1034096982809808,
"volume": 135.38382020958755,
"volume_molar": 5.8235744423476365,
"formula_full": "Al4 Cu2 O8",
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"spacegroup": 227
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{
"id": "jvasp-10652",
"created_at": "2022-09-04T14:37:06.522590Z",
"updated_at": "2022-09-04T14:37:06.522615Z",
"structure_string": "Ca2 Mn4 O8\n1.0\n6.322379 -0.108415 -0.076662\n3.067300 5.312718 -0.000000\n3.067300 1.770906 5.008878\nCa Mn O\n2 4 8\ndirect\n0.973725 0.008757 0.008758 Ca\n0.128955 0.623682 0.623681 Ca\n0.270571 0.243143 0.243143 Mn\n0.623269 0.120575 0.628079 Mn\n0.623269 0.628078 0.120576 Mn\n0.623269 0.628078 0.628079 Mn\n0.433157 0.366857 0.366858 O\n0.433157 0.366858 0.833128 O\n0.433157 0.833127 0.366858 O\n0.876391 0.374536 0.374537 O\n0.400022 0.866659 0.866659 O\n0.810355 0.439912 0.874867 O\n0.810355 0.874866 0.439913 O\n0.810355 0.874866 0.874867 O\n",
"nsites": 14,
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"elements": [
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"density": 4.161548815818722,
"density_atomic": 0.08199515942123498,
"volume": 170.74178645202198,
"volume_molar": 7.344507654485267,
"formula_full": "Ca2 Mn4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 160
},
{
"id": "jvasp-10853",
"created_at": "2022-09-04T14:37:06.562431Z",
"updated_at": "2022-09-04T14:37:06.562468Z",
"structure_string": "Zn2 Fe4 O8\n1.0\n5.949221 -0.011323 -0.026617\n2.964805 5.157838 -0.026617\n2.949609 1.702958 4.816693\nZn Fe O\n2 4 8\ndirect\n-0.000000 0.500001 0.499999 Zn\n0.500000 0.000001 0.499999 Zn\n0.128713 0.128713 0.121287 Fe\n0.500000 0.500001 -0.000001 Fe\n0.500000 0.500001 0.499999 Fe\n0.871286 0.871289 0.878711 Fe\n0.265858 0.265859 0.240026 O\n0.265859 0.265860 0.728255 O\n0.267576 0.743117 0.244653 O\n0.743116 0.267577 0.244653 O\n0.256883 0.732425 0.755345 O\n0.732424 0.256885 0.755345 O\n0.734141 0.734143 0.271743 O\n0.734141 0.734143 0.759972 O\n",
"nsites": 14,
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"density": 5.3917928876260355,
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"volume": 148.50359851292606,
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"formula_full": "Zn2 Fe4 O8",
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{
"id": "jvasp-11752",
"created_at": "2022-09-04T14:37:06.593516Z",
"updated_at": "2022-09-04T14:37:06.593549Z",
"structure_string": "Na4 Fe2 O8\n1.0\n5.431283 0.094009 0.000000\n-2.423066 4.861730 0.000000\n0.000000 -0.000000 7.177625\nNa Fe O\n4 2 8\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.813849 0.186151 0.250000 Na\n0.186150 0.813850 0.750001 Na\n0.854578 0.145422 0.750001 Fe\n0.145421 0.854579 0.250000 Fe\n0.750175 0.249825 0.937046 O\n0.249824 0.750175 0.437045 O\n0.249824 0.750175 0.062955 O\n0.750175 0.249825 0.562955 O\n0.194819 0.272806 0.750001 O\n0.805180 0.727194 0.250000 O\n0.727193 0.805181 0.750001 O\n0.272806 0.194819 0.250000 O\n",
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"volume": 191.16327654921204,
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"formula_full": "Na4 Fe2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 63
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{
"id": "jvasp-10655",
"created_at": "2022-09-04T14:37:07.544198Z",
"updated_at": "2022-09-04T14:37:07.544217Z",
"structure_string": "V4 Zn2 O8\n1.0\n6.035400 -0.062024 -0.043857\n2.963986 5.133774 -0.000000\n2.963986 1.711259 4.840168\nV Zn O\n4 2 8\ndirect\n0.248252 0.250583 0.250583 V\n0.625717 0.119891 0.627196 V\n0.625718 0.627196 0.119891 V\n0.625718 0.627196 0.627196 V\n0.993606 0.002132 0.002131 Zn\n0.124422 0.625192 0.625193 Zn\n0.393993 0.372946 0.372946 O\n0.393993 0.372946 0.860117 O\n0.393993 0.860116 0.372946 O\n0.856581 0.381141 0.381140 O\n0.399678 0.866774 0.866774 O\n0.856112 0.404805 0.869542 O\n0.856113 0.869542 0.404804 O\n0.856113 0.869542 0.869542 O\n",
"nsites": 14,
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],
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"volume": 151.30430871315434,
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"formula_full": "V4 Zn2 O8",
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{
"id": "jvasp-11297",
"created_at": "2022-09-04T14:37:07.582735Z",
"updated_at": "2022-09-04T14:37:07.582776Z",
"structure_string": "Ca2 Cr2 F10\n1.0\n5.552748 0.004056 -0.009514\n1.753652 5.270795 -0.006899\n2.589769 1.867479 6.853434\nCa Cr F\n2 2 10\ndirect\n0.455462 0.543517 0.249792 Ca\n0.545933 0.453172 0.749902 Ca\n0.000700 0.998344 -0.000157 Cr\n0.000686 0.998350 0.499842 Cr\n0.924081 0.076789 0.749360 F\n0.077310 0.919878 0.250327 F\n0.797556 0.741895 0.620484 F\n0.256497 0.202342 0.880970 F\n0.278957 0.690337 0.970955 F\n0.309755 0.721017 0.528122 F\n0.722436 0.306333 0.028752 F\n0.691624 0.275692 0.471563 F\n0.744893 0.794360 0.118693 F\n0.203792 0.254821 0.379203 F\n",
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"formula_full": "Ca2 Cr2 F10",
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{
"id": "jvasp-13307",
"created_at": "2022-09-04T14:37:06.643400Z",
"updated_at": "2022-09-04T14:37:06.643421Z",
"structure_string": "Sr2 Y4 S8\n1.0\n7.361283 -0.015446 0.000000\n-2.468324 6.935135 -0.000000\n-2.446479 -3.459843 6.019381\nSr Y S\n2 4 8\ndirect\n0.625000 0.375000 0.250000 Sr\n0.875000 0.125000 0.750000 Sr\n0.128591 0.750001 0.878591 Y\n0.250000 0.628591 0.378591 Y\n0.371409 0.250000 0.621409 Y\n0.750000 0.871409 0.121409 Y\n0.487494 0.983920 0.849718 S\n0.137775 0.134201 0.150282 S\n0.362225 0.512507 0.996426 S\n0.634201 0.637775 0.650281 S\n0.483920 0.987494 0.349718 S\n0.012508 0.862226 0.496426 S\n0.865799 0.516080 0.003574 S\n0.016081 0.365800 0.503574 S\n",
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{
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"created_at": "2022-09-04T14:37:06.654786Z",
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"structure_string": "Zn2 Cr4 S8\n1.0\n6.997440 0.004413 -0.009066\n-3.423849 6.102478 0.000624\n-3.328612 -2.143268 5.769817\nZn Cr S\n2 4 8\ndirect\n0.000125 0.000050 0.000146 Zn\n0.500083 0.999926 0.500068 Zn\n-0.000025 0.500000 0.999971 Cr\n0.499997 0.499977 -0.000020 Cr\n0.499984 -0.000000 -0.000023 Cr\n0.000002 0.500012 0.500012 Cr\n0.021378 0.749920 0.771295 S\n0.015569 0.269880 0.754347 S\n0.478591 0.749902 0.228482 S\n0.515583 0.261227 0.245688 S\n0.521371 0.250067 0.771446 S\n0.984400 0.730110 0.245616 S\n0.484393 0.738770 0.754292 S\n0.978587 0.250111 0.228678 S\n",
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{
"id": "jvasp-50747",
"created_at": "2022-09-04T14:37:28.951756Z",
"updated_at": "2022-09-04T14:37:28.951777Z",
"structure_string": "Li5 Cu1 F8\n1.0\n4.998074 -0.018684 0.000000\n-1.716492 4.694118 0.000000\n0.000000 0.000000 5.851415\nLi Cu F\n5 1 8\ndirect\n0.000000 0.500000 0.227969 Li\n0.000000 0.500000 0.772032 Li\n0.500000 0.500001 0.000000 Li\n0.500000 0.000000 0.227969 Li\n0.500000 0.000000 0.772032 Li\n0.500000 0.500001 0.500000 Cu\n0.264232 0.735769 0.000000 F\n0.265971 0.734030 0.500000 F\n0.271179 0.271179 0.260263 F\n0.271179 0.271179 0.739738 F\n0.728821 0.728822 0.260263 F\n0.728821 0.728822 0.739738 F\n0.734029 0.265972 0.500000 F\n0.735768 0.264233 0.000000 F\n",
"nsites": 14,
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"volume": 137.09560013603536,
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"formula_full": "Li5 Cu1 F8",
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"spacegroup": 65
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{
"id": "jvasp-10653",
"created_at": "2022-09-04T14:37:06.712297Z",
"updated_at": "2022-09-04T14:37:06.712321Z",
"structure_string": "Zn2 Ni4 O8\n1.0\n5.857323 -0.023834 -0.016853\n2.908021 5.036840 -0.000000\n2.908021 1.678947 4.748778\nZn Ni O\n2 4 8\ndirect\n0.981613 0.006130 0.006130 Zn\n0.126092 0.624636 0.624636 Zn\n0.255337 0.248222 0.248222 Ni\n0.624862 0.124727 0.625206 Ni\n0.624862 0.625206 0.124727 Ni\n0.624862 0.625206 0.625206 Ni\n0.410477 0.373817 0.373817 O\n0.410476 0.373817 0.841890 O\n0.410477 0.841890 0.373817 O\n0.859356 0.380215 0.380215 O\n0.399406 0.866865 0.866865 O\n0.840722 0.415935 0.871672 O\n0.840723 0.871671 0.415935 O\n0.840722 0.871672 0.871672 O\n",
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"volume": 140.59404556144307,
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}
]
}