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"created_at": "2022-09-04T14:36:01.780455Z",
"updated_at": "2022-09-04T14:36:01.780479Z",
"structure_string": "Ge6 Sb4 O18\n1.0\n3.553367 -6.154614 -0.000000\n3.553367 6.154614 -0.000000\n-0.000000 0.000000 9.752635\nGe Sb O\n6 4 18\ndirect\n0.210151 0.918501 0.250000 Ge\n0.291648 0.210151 0.750000 Ge\n0.918502 0.708352 0.750000 Ge\n0.081499 0.291648 0.250000 Ge\n0.789850 0.081499 0.750000 Ge\n0.708352 0.789850 0.250000 Ge\n0.666667 0.333333 0.018106 Sb\n0.333333 0.666667 0.518106 Sb\n0.666667 0.333333 0.481894 Sb\n0.333333 0.666667 0.981895 Sb\n0.093373 0.433286 0.099100 O\n0.195203 0.926239 0.750000 O\n0.804798 0.073762 0.250000 O\n0.926239 0.731037 0.250000 O\n0.731037 0.804798 0.750000 O\n0.660087 0.093373 0.599100 O\n0.566715 0.660088 0.099100 O\n0.906628 0.566715 0.599100 O\n0.906628 0.566715 0.900901 O\n0.339914 0.906628 0.099100 O\n0.339914 0.906628 0.400900 O\n0.433286 0.339913 0.900901 O\n0.073762 0.268964 0.750000 O\n0.093373 0.433286 0.400900 O\n0.566715 0.660088 0.400900 O\n0.660087 0.093373 0.900901 O\n0.433286 0.339913 0.599100 O\n0.268964 0.195203 0.250000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ge",
"Sb",
"O"
],
"chemical_system": "Ge-O-Sb",
"density": 4.713608175745671,
"density_atomic": 0.06563948724485119,
"volume": 426.57249736813475,
"volume_molar": 9.17457008391299,
"formula_full": "Ge6 Sb4 O18",
"formula_reduced": "Ge3Sb2O9",
"formula_anonymous": "A2B3C9",
"energy_above_hull": 2.296294396428571,
"spacegroup": 176
},
{
"id": "jvasp-95566",
"created_at": "2022-09-04T14:36:00.304584Z",
"updated_at": "2022-09-04T14:36:00.304616Z",
"structure_string": "Ca2 Al1 H8 S2 Cl1 O12 F2\n1.0\n-3.423878 3.423878 6.649633\n3.423878 -3.423878 6.649633\n3.423878 3.423878 -6.649633\nCa Al H S Cl O F\n2 1 8 2 1 12 2\ndirect\n0.300637 0.300637 0.000000 Ca\n0.699362 0.699362 0.000000 Ca\n0.000000 0.000000 0.000000 Al\n0.046842 0.599378 0.768847 H\n0.830531 0.277994 0.231153 H\n0.277994 0.046842 0.447464 H\n0.599377 0.830531 0.552537 H\n0.953158 0.400622 0.231153 H\n0.169469 0.722006 0.768847 H\n0.722005 0.953158 0.552537 H\n0.400622 0.169469 0.447464 H\n0.750000 0.250000 0.500000 S\n0.250000 0.750000 0.500000 S\n0.500000 0.500000 0.000000 Cl\n0.652287 0.246160 0.268589 O\n0.977572 0.383699 0.731412 O\n0.383699 0.652287 0.406128 O\n0.246160 0.977572 0.593873 O\n0.347712 0.753840 0.731412 O\n0.022428 0.616301 0.268589 O\n0.616301 0.347712 0.593873 O\n0.753840 0.022428 0.406128 O\n0.053630 0.723218 0.776849 O\n0.946370 0.276782 0.223152 O\n0.276783 0.053630 0.330413 O\n0.723217 0.946370 0.669588 O\n0.133795 0.133795 0.000000 F\n0.866205 0.866205 0.000000 F\n",
"nsites": 28,
"nelements": 7,
"elements": [
"Ca",
"Al",
"H",
"S",
"Cl",
"O",
"F"
],
"chemical_system": "Al-Ca-Cl-F-H-O-S",
"density": 2.368612032895936,
"density_atomic": 0.0897974078658719,
"volume": 311.813009589574,
"volume_molar": 6.706363694813016,
"formula_full": "Ca2 Al1 H8 S2 Cl1 O12 F2",
"formula_reduced": "Ca2AlH8S2Cl(O6F)2",
"formula_anonymous": "ABC2D2E2F8G12",
"energy_above_hull": 2.403488938303572,
"spacegroup": 87
}
]
}