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{
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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",
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"created_at": "2022-09-04T14:38:12.093401Z",
"updated_at": "2022-09-04T14:38:12.093431Z",
"structure_string": "Ca4 V8 O16\n1.0\n2.971468 -0.000000 0.000000\n0.000000 9.261880 0.000000\n0.000000 0.000000 10.758675\nCa V O\n4 8 16\ndirect\n0.250000 0.242010 0.345057 Ca\n0.250000 0.742010 0.154943 Ca\n0.750000 0.257990 0.845057 Ca\n0.750000 0.757990 0.654943 Ca\n0.250000 0.583470 0.894692 V\n0.750000 0.416530 0.105308 V\n0.750000 0.936446 0.886524 V\n0.750000 0.916530 0.394692 V\n0.250000 0.563554 0.386524 V\n0.750000 0.436446 0.613476 V\n0.250000 0.063554 0.113476 V\n0.250000 0.083470 0.605308 V\n0.750000 0.523811 0.783331 O\n0.250000 0.083231 0.926894 O\n0.750000 0.916769 0.073107 O\n0.250000 0.976189 0.283330 O\n0.750000 0.023811 0.716670 O\n0.250000 0.476189 0.216670 O\n0.250000 0.883050 0.523645 O\n0.250000 0.293259 0.664664 O\n0.250000 0.383050 0.976356 O\n0.750000 0.616950 0.023644 O\n0.250000 0.793259 0.835337 O\n0.750000 0.206741 0.164664 O\n0.750000 0.416769 0.426894 O\n0.750000 0.706741 0.335336 O\n0.750000 0.116950 0.476356 O\n0.250000 0.583231 0.573107 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"V",
"O"
],
"chemical_system": "Ca-O-V",
"density": 4.620192001122543,
"density_atomic": 0.09456469700716966,
"volume": 296.0935834001256,
"volume_molar": 6.368275847744128,
"formula_full": "Ca4 V8 O16",
"formula_reduced": "CaV2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.52843326,
"spacegroup": 62
}
]
}