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{
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"structure_string": "P4 H4 S4 F8\n1.0\n9.129453 0.000000 -1.360184\n0.000000 4.267529 0.000000\n0.004990 0.000000 8.306532\nP H S F\n4 4 4 8\ndirect\n0.273574 0.029639 0.581958 P\n0.726426 0.529639 0.918042 P\n0.726426 0.970361 0.418042 P\n0.273574 0.470361 0.081958 P\n0.238332 0.804518 0.459185 H\n0.761668 0.304518 0.040815 H\n0.761668 0.195482 0.540815 H\n0.238332 0.695482 0.959185 H\n0.123096 0.248083 0.166472 S\n0.876903 0.748084 0.333528 S\n0.876903 0.751917 0.833528 S\n0.123096 0.251917 0.666472 S\n0.389014 0.239406 0.508168 F\n0.610986 0.739407 0.991832 F\n0.610986 0.760594 0.491833 F\n0.389014 0.260594 0.008168 F\n0.383913 0.842082 0.710712 F\n0.616087 0.342082 0.789288 F\n0.616087 0.157918 0.289288 F\n0.383913 0.657918 0.210712 F\n",
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{
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"structure_string": "Mg4 Sn4 O10\n1.0\n3.944622 0.000000 0.000000\n0.000000 5.564451 -0.000000\n0.000000 -0.000000 10.474199\nMg Sn O\n4 4 10\ndirect\n0.500000 0.135130 0.892016 Mg\n0.500000 0.864869 0.107985 Mg\n0.500000 0.635130 0.607985 Mg\n0.500000 0.364870 0.392016 Mg\n0.000000 0.156156 0.611237 Sn\n0.000000 0.843843 0.388763 Sn\n0.000000 0.343844 0.111237 Sn\n0.000000 0.656156 0.888763 Sn\n0.500000 0.266650 0.596613 O\n0.000000 0.791141 0.703028 O\n0.500000 0.766650 0.903387 O\n0.500000 0.233350 0.096613 O\n0.000000 0.500000 0.500000 O\n0.000000 0.708859 0.203028 O\n0.000000 0.208859 0.296972 O\n0.000000 0.000000 0.000000 O\n0.000000 0.291141 0.796972 O\n0.500000 0.733349 0.403387 O\n",
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"structure_string": "Ba8 H16 O16\n1.0\n9.361918 0.000000 -0.894328\n0.000000 7.897706 0.000000\n0.044436 0.000000 6.792637\nBa H O\n8 16 16\ndirect\n0.895108 0.144782 0.251655 Ba\n0.395108 0.355219 0.751656 Ba\n0.104893 0.855219 0.748345 Ba\n0.604893 0.644782 0.248345 Ba\n0.317909 0.050266 0.281624 Ba\n0.817909 0.449734 0.781624 Ba\n0.682092 0.949734 0.718376 Ba\n0.182091 0.550266 0.218376 Ba\n0.092638 0.238554 0.555461 H\n0.592638 0.261446 0.055461 H\n0.907363 0.761446 0.444539 H\n0.407363 0.738555 0.944539 H\n0.120398 0.274177 0.936530 H\n0.379602 0.774177 0.563470 H\n0.879602 0.725823 0.063470 H\n0.620398 0.225823 0.436530 H\n0.977020 0.148819 0.780830 H\n0.522981 0.648818 0.719170 H\n0.022981 0.851183 0.219170 H\n0.882508 0.539997 0.313270 H\n0.382508 0.960004 0.813270 H\n0.117492 0.460003 0.686731 H\n0.617492 0.039997 0.186730 H\n0.477019 0.351181 0.280830 H\n0.841087 0.702179 0.525724 O\n0.341087 0.797822 0.025724 O\n0.605519 0.339883 0.490602 O\n0.105519 0.160118 0.990603 O\n0.394482 0.660118 0.509398 O\n0.894481 0.839883 0.009397 O\n0.417293 0.361553 0.152341 O\n0.880651 0.494084 0.177819 O\n0.582708 0.638448 0.847659 O\n0.082708 0.861553 0.347659 O\n0.380651 0.005917 0.677821 O\n0.119349 0.505917 0.822180 O\n0.619349 0.994084 0.322180 O\n0.658914 0.202178 0.974276 O\n0.917293 0.138448 0.652341 O\n0.158914 0.297822 0.474276 O\n",
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{
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"structure_string": "Ca4 Sb4 O10\n1.0\n4.263723 0.000000 0.000000\n0.000000 6.403400 0.000000\n0.000000 0.000000 10.168807\nCa Sb O\n4 4 10\ndirect\n0.500000 0.154821 0.860881 Ca\n0.500000 0.845179 0.139119 Ca\n0.500000 0.654821 0.639119 Ca\n0.500000 0.345179 0.360881 Ca\n0.000000 0.216343 0.605184 Sb\n0.000000 0.783657 0.394816 Sb\n0.000000 0.283657 0.105184 Sb\n0.000000 0.716343 0.894816 Sb\n0.500000 0.286174 0.616176 O\n0.000000 0.814704 0.709294 O\n0.500000 0.786174 0.883825 O\n0.500000 0.213826 0.116175 O\n0.000000 0.500000 0.500000 O\n0.000000 0.685296 0.209294 O\n0.000000 0.185296 0.290706 O\n0.000000 0.000000 0.000000 O\n0.000000 0.314704 0.790706 O\n0.500000 0.713826 0.383825 O\n",
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{
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"structure_string": "Ca4 Ti4 O10\n1.0\n0.000000 5.294483 -0.001358\n3.966058 0.000000 0.000000\n0.000000 -0.002648 -10.479811\nCa Ti O\n4 4 10\ndirect\n0.771334 0.500000 0.117470 Ca\n0.228668 0.500000 0.882531 Ca\n0.271338 0.500000 0.382534 Ca\n0.728656 0.500000 0.617467 Ca\n0.776663 0.000000 0.371902 Ti\n0.223335 0.000000 0.628099 Ti\n0.723339 0.000000 0.871899 Ti\n0.276662 0.000000 0.128101 Ti\n0.788620 0.500000 0.384846 O\n0.111386 0.000000 0.291191 O\n0.288621 0.500000 0.115160 O\n0.711387 0.500000 0.884840 O\n0.499996 0.000000 0.499999 O\n0.388608 0.000000 0.791195 O\n0.888607 0.000000 0.708805 O\n-0.000001 0.000000 0.000001 O\n0.611388 0.000000 0.208807 O\n0.211384 0.500000 0.615155 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Ti",
"O"
],
"chemical_system": "Ca-O-Ti",
"density": 3.861812803403669,
"density_atomic": 0.08179681761485973,
"volume": 220.05746097302944,
"volume_molar": 7.362316695932165,
"formula_full": "Ca4 Ti4 O10",
"formula_reduced": "Ca2Ti2O5",
"formula_anonymous": "A2B2C5",
"energy_above_hull": 2.125992778518518,
"spacegroup": 55
},
{
"id": "jvasp-95535",
"created_at": "2022-09-04T14:35:42.316394Z",
"updated_at": "2022-09-04T14:35:42.316421Z",
"structure_string": "Fe4 Sb8 O16\n1.0\n5.853244 0.000000 0.000000\n0.000000 8.595106 0.000003\n0.000000 -0.000003 8.595106\nFe Sb O\n4 8 16\ndirect\n0.784415 0.000000 0.500000 Fe\n0.715584 0.500000 -0.000000 Fe\n0.215585 0.000000 0.500000 Fe\n0.284415 0.500000 -0.000000 Fe\n0.500000 0.845331 0.826616 Sb\n0.000000 0.656941 0.683033 Sb\n0.500000 0.316968 0.656941 Sb\n0.500000 0.683033 0.343059 Sb\n0.500000 0.154669 0.173384 Sb\n0.000000 0.826616 0.154669 Sb\n0.000000 0.343059 0.316967 Sb\n0.000000 0.173384 0.845331 Sb\n0.757438 0.173792 0.330369 O\n0.500000 0.088040 0.644068 O\n0.742561 0.330370 0.826209 O\n0.257439 0.669631 0.173791 O\n0.500000 0.613556 0.847959 O\n0.257439 0.330370 0.826209 O\n0.242561 0.173792 0.330369 O\n0.000000 0.644069 0.911960 O\n0.000000 0.355932 0.088040 O\n0.242561 0.826209 0.669631 O\n0.757438 0.826209 0.669631 O\n0.000000 0.847959 0.386445 O\n0.000000 0.152042 0.613555 O\n0.500000 0.386445 0.152042 O\n0.500000 0.911961 0.355932 O\n0.742561 0.669631 0.173791 O\n",
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],
"chemical_system": "Fe-O-Sb",
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"density_atomic": 0.0647528560620378,
"volume": 432.41335908294184,
"volume_molar": 9.300193267506788,
"formula_full": "Fe4 Sb8 O16",
"formula_reduced": "Fe(SbO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.465728814285714,
"spacegroup": 84
}
]
}