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{
"id": "jvasp-91334",
"created_at": "2022-09-04T14:36:17.959308Z",
"updated_at": "2022-09-04T14:36:17.959339Z",
"structure_string": "Cu4 Bi5 S10\n1.0\n3.903982 -0.000000 -0.000000\n-1.951991 8.366186 -2.713180\n-0.000000 0.024426 12.935025\nCu Bi S\n4 5 10\ndirect\n0.711494 0.422987 0.057341 Cu\n0.288507 0.577014 0.942659 Cu\n0.902970 0.805941 0.485405 Cu\n0.097030 0.194060 0.514595 Cu\n0.000000 0.000000 0.000000 Bi\n0.804084 0.608168 0.663995 Bi\n0.410885 0.821770 0.224196 Bi\n0.589115 0.178231 0.775804 Bi\n0.195916 0.391833 0.336005 Bi\n0.021963 0.043925 0.633719 S\n0.760246 0.520491 0.241462 S\n0.239754 0.479510 0.758538 S\n0.335180 0.670361 0.497142 S\n0.664820 0.329640 0.502858 S\n0.846805 0.693612 0.028178 S\n0.153195 0.306389 0.971822 S\n0.978037 0.956076 0.366281 S\n0.455932 0.911864 0.832283 S\n0.544068 0.088137 0.167717 S\n",
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{
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"updated_at": "2022-09-04T14:36:16.654865Z",
"structure_string": "Li4 Cr2 S6\n1.0\n3.037501 5.268770 -0.005084\n-3.037501 5.268770 0.005084\n-2.045985 0.000000 5.870658\nLi Cr S\n4 2 6\ndirect\n0.842641 0.842642 0.500000 Li\n0.157358 0.157359 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.331858 0.331858 -0.000000 Cr\n0.668142 0.668142 0.000000 Cr\n0.280637 0.719363 0.769782 S\n0.436965 0.922623 0.229809 S\n0.077377 0.563035 0.229809 S\n0.563035 0.077378 0.770191 S\n0.922622 0.436965 0.770191 S\n0.719363 0.280637 0.230218 S\n",
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"volume": 187.7971691181712,
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"formula_full": "Li4 Cr2 S6",
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{
"id": "jvasp-15785",
"created_at": "2022-09-04T14:36:16.728287Z",
"updated_at": "2022-09-04T14:36:16.728315Z",
"structure_string": "Cr2 P4\n1.0\n2.961418 0.000000 0.723415\n1.383516 4.099854 0.759583\n0.006448 0.004623 6.396842\nCr P\n2 4\ndirect\n0.842632 0.610416 0.704322 Cr\n0.157371 0.389583 0.295676 Cr\n0.144646 0.740861 0.969850 P\n0.855358 0.259137 0.030148 P\n0.399904 0.799561 0.400632 P\n0.600099 0.200437 0.599366 P\n",
"nsites": 6,
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"elements": [
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],
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"density": 4.873877747270864,
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"volume": 77.64160237623054,
"volume_molar": 7.79281097236018,
"formula_full": "Cr2 P4",
"formula_reduced": "CrP2",
"formula_anonymous": "AB2",
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"spacegroup": 12
},
{
"id": "jvasp-86759",
"created_at": "2022-09-04T14:36:16.884667Z",
"updated_at": "2022-09-04T14:36:16.884688Z",
"structure_string": "Dy1 P2 Pt8\n1.0\n3.897222 0.000005 1.058101\n1.887002 6.011482 0.755955\n-0.024234 -0.010887 7.794810\nDy P Pt\n1 2 8\ndirect\n0.500000 0.500000 0.500000 Dy\n0.058138 0.173189 0.710559 P\n0.941862 0.826811 0.289441 P\n0.217675 0.147900 0.416745 Pt\n0.823050 0.509365 0.844567 Pt\n0.176950 0.490634 0.155433 Pt\n0.168355 0.817183 0.846146 Pt\n0.475195 0.178873 0.870790 Pt\n0.524806 0.821127 0.129210 Pt\n0.782325 0.852099 0.583256 Pt\n0.831645 0.182817 0.153854 Pt\n",
"nsites": 11,
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"elements": [
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],
"chemical_system": "Dy-P-Pt",
"density": 16.21747917852026,
"density_atomic": 0.060181032819786484,
"volume": 182.7818414639004,
"volume_molar": 10.006708887887388,
"formula_full": "Dy1 P2 Pt8",
"formula_reduced": "Dy(PPt4)2",
"formula_anonymous": "AB2C8",
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{
"id": "jvasp-53563",
"created_at": "2022-09-04T14:36:16.941667Z",
"updated_at": "2022-09-04T14:36:16.941692Z",
"structure_string": "Li5 Au1 O4\n1.0\n3.499882 0.027124 0.061045\n1.710114 5.157126 -0.032754\n1.649163 0.433185 5.319833\nLi Au O\n5 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.816057 0.979982 0.387694 Li\n0.682700 0.657293 0.977244 Li\n0.317297 0.342706 0.022757 Li\n0.183941 0.020017 0.612307 Li\n0.499999 0.500000 0.500001 Au\n0.757527 0.312502 0.172882 O\n0.573346 0.146937 0.706923 O\n0.426651 0.853062 0.293078 O\n0.242471 0.687497 0.827119 O\n",
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"elements": [
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"volume": 95.34690408846726,
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"formula_full": "Li5 Au1 O4",
"formula_reduced": "Li5AuO4",
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"spacegroup": 12
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{
"id": "jvasp-90347",
"created_at": "2022-09-04T14:36:16.988434Z",
"updated_at": "2022-09-04T14:36:16.988458Z",
"structure_string": "Cu1 H4 O2 F2\n1.0\n0.796663 0.000000 -3.236417\n-3.580249 -3.680937 1.458190\n-3.580249 3.680937 1.458190\nCu H O F\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.007849 0.770248 0.445764 H\n0.007849 0.445764 0.770248 H\n0.992153 0.229753 0.554236 H\n0.992153 0.554236 0.229753 H\n0.000000 0.739436 0.260565 O\n0.000000 0.260565 0.739436 O\n0.947261 0.237214 0.237214 F\n0.052741 0.762787 0.762787 F\n",
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],
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"density_atomic": 0.11726206569066046,
"volume": 76.7511637032062,
"volume_molar": 5.135625681272341,
"formula_full": "Cu1 H4 O2 F2",
"formula_reduced": "CuH4(OF)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 12
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{
"id": "jvasp-86397",
"created_at": "2022-09-04T14:36:17.050256Z",
"updated_at": "2022-09-04T14:36:17.050280Z",
"structure_string": "Tb2 Al3 Si2\n1.0\n4.070192 -0.000000 -0.000000\n-2.035097 5.034680 -0.989154\n-0.000000 0.001427 6.663221\nTb Al Si\n2 3 2\ndirect\n0.380357 0.760716 0.678563 Tb\n0.619642 0.239285 0.321438 Tb\n0.694581 0.389162 0.866200 Al\n0.000000 0.000000 0.000000 Al\n0.305418 0.610839 0.133800 Al\n0.906700 0.813404 0.360613 Si\n0.093299 0.186597 0.639387 Si\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "Al-Si-Tb",
"density": 5.532724970796195,
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"volume": 136.54923123067383,
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{
"id": "jvasp-63408",
"created_at": "2022-09-04T14:36:17.366199Z",
"updated_at": "2022-09-04T14:36:17.366232Z",
"structure_string": "Rb1 Au1 Se2 O8\n1.0\n2.661461 5.381326 -0.018320\n-2.661461 5.381326 -0.018320\n0.000000 3.263090 6.584392\nRb Au Se O\n1 1 2 8\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.299385 0.299385 0.160554 Se\n0.700616 0.700616 0.839446 Se\n0.323102 0.323102 0.924992 O\n0.676899 0.676899 0.075007 O\n0.134310 0.634174 0.213475 O\n0.365827 0.865691 0.786525 O\n0.865691 0.365827 0.786525 O\n0.634174 0.134310 0.213475 O\n0.141526 0.141526 0.341430 O\n0.858475 0.858475 0.658570 O\n",
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"elements": [
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"formula_full": "Rb1 Au1 Se2 O8",
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"spacegroup": 12
},
{
"id": "jvasp-43803",
"created_at": "2022-09-04T14:36:17.437282Z",
"updated_at": "2022-09-04T14:36:17.437314Z",
"structure_string": "Li2 V2 F8\n1.0\n4.011494 0.007604 -0.003423\n-0.012100 6.523934 -0.020490\n-1.990430 -1.851726 5.956140\nLi V F\n2 2 8\ndirect\n0.913034 0.799720 0.829081 Li\n0.085564 0.201507 0.172314 Li\n0.795458 0.206327 0.593475 V\n0.203055 0.794902 0.407918 V\n0.927086 0.117959 0.857507 F\n0.863111 0.496602 0.729479 F\n0.277569 0.145382 0.557541 F\n0.353642 0.797026 0.710178 F\n0.644877 0.204209 0.291219 F\n0.720940 0.855844 0.443847 F\n0.135461 0.504630 0.271909 F\n0.071412 0.883272 0.143886 F\n",
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"formula_full": "Li2 V2 F8",
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{
"id": "jvasp-86831",
"created_at": "2022-09-04T14:36:17.440713Z",
"updated_at": "2022-09-04T14:36:17.440735Z",
"structure_string": "Tl2 P2 Au2 Se6\n1.0\n6.457071 0.021304 -3.006107\n-3.881908 5.970305 -0.130952\n0.013797 -0.005308 8.348496\nTl P Au Se\n2 2 2 6\ndirect\n0.943195 0.285592 0.228788 Tl\n0.056804 0.714407 0.771212 Tl\n0.621676 0.030827 0.652504 P\n0.378324 0.969173 0.347497 P\n0.760275 0.760275 -0.000000 Au\n0.239725 0.239725 -0.000000 Au\n0.422825 0.764265 0.187090 Se\n0.518455 0.322601 0.327319 Se\n0.577175 0.235735 0.812910 Se\n0.481545 0.677398 0.672682 Se\n0.004717 0.808864 0.327319 Se\n0.995283 0.191136 0.672681 Se\n",
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{
"id": "jvasp-94924",
"created_at": "2022-09-04T14:36:17.581475Z",
"updated_at": "2022-09-04T14:36:17.581502Z",
"structure_string": "Ce2 Fe1 Se2 O2\n1.0\n0.000000 -3.897523 0.000000\n4.723976 -1.948762 -2.941549\n4.727245 -1.948762 4.098946\nCe Fe Se O\n2 1 2 2\ndirect\n0.309470 0.139650 0.241410 Ce\n0.690529 0.860350 0.758591 Ce\n0.499999 0.500000 0.500000 Fe\n0.059852 0.699942 0.180352 Se\n0.940146 0.300057 0.819648 Se\n0.298391 0.818523 0.584695 O\n0.701608 0.181477 0.415305 O\n",
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"spacegroup": 12
},
{
"id": "jvasp-86013",
"created_at": "2022-09-04T14:36:17.686144Z",
"updated_at": "2022-09-04T14:36:17.686160Z",
"structure_string": "Rb3 Cu8 S6\n1.0\n3.902618 0.000000 0.000000\n-1.951309 8.610497 -2.401397\n0.000000 -0.152113 9.897653\nRb Cu S\n3 8 6\ndirect\n0.309520 0.619040 0.697992 Rb\n0.690480 0.380961 0.302008 Rb\n0.500000 0.000000 0.000000 Rb\n0.480462 0.960926 0.358116 Cu\n0.905470 0.810940 0.201755 Cu\n0.696196 0.392390 0.909509 Cu\n0.093133 0.186265 0.537039 Cu\n0.094530 0.189060 0.798244 Cu\n0.906868 0.813735 0.462960 Cu\n0.519538 0.039075 0.641883 Cu\n0.303805 0.607611 0.090491 Cu\n0.345995 0.691990 0.352412 S\n0.654006 0.308011 0.647587 S\n0.836175 0.672351 0.977785 S\n0.038201 0.076401 0.299045 S\n0.961800 0.923599 0.700955 S\n0.163825 0.327650 0.022214 S\n",
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"elements": [
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],
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"density": 4.799359136135473,
"density_atomic": 0.05133314787401518,
"volume": 331.17002763443213,
"volume_molar": 11.731485422986117,
"formula_full": "Rb3 Cu8 S6",
"formula_reduced": "Rb3(Cu4S3)2",
"formula_anonymous": "A3B6C8",
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}
]
}