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{
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"structure_string": "Ca12 Si12 Bi8 O48\n1.0\n10.441373 -0.000000 -3.691584\n-5.220687 9.042495 -3.691584\n0.000000 0.000000 11.074749\nCa Si Bi O\n12 12 8 48\ndirect\n0.375000 0.750000 0.125000 Ca\n0.250000 0.375000 0.125000 Ca\n0.625000 0.875000 0.750001 Ca\n0.875000 0.625000 0.250001 Ca\n0.625000 0.250000 0.875000 Ca\n0.750000 0.625000 0.875001 Ca\n0.250000 0.875000 0.625001 Ca\n0.875000 0.750000 0.625001 Ca\n0.125000 0.375000 0.750000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.250000 0.375000 Ca\n0.750000 0.125000 0.375000 Ca\n0.375000 0.625000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375001 Si\n0.875000 0.250000 0.125000 Si\n0.125000 0.875000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.750000 0.875000 0.125001 Si\n0.125000 0.750000 0.875000 Si\n0.625000 0.375000 0.250000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.125000 0.875000 Si\n0.875000 0.125000 0.750000 Si\n0.500000 0.500000 0.000000 Bi\n0.500000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.500000 -0.000000 0.500000 Bi\n-0.000000 0.500000 0.500000 Bi\n-0.000000 -0.000000 0.500000 Bi\n-0.000000 0.500000 0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.982606 0.710771 0.109392 O\n0.873215 0.390609 0.101380 O\n0.771836 0.398621 0.789229 O\n0.771836 0.873216 0.982607 O\n0.398620 0.789229 0.771837 O\n0.390608 0.789229 0.517394 O\n0.789229 0.771837 0.398621 O\n0.728163 0.710771 0.101380 O\n0.710771 0.109392 0.982607 O\n0.626785 0.728164 0.517394 O\n0.101380 0.873216 0.390609 O\n0.728163 0.517394 0.626785 O\n0.390608 0.101380 0.873215 O\n0.109391 0.982607 0.710772 O\n0.626785 0.398621 0.109392 O\n0.517393 0.390609 0.789229 O\n0.873215 0.982607 0.771837 O\n0.398620 0.109392 0.626785 O\n0.789229 0.517394 0.390609 O\n0.982606 0.771837 0.873216 O\n0.101380 0.728164 0.710772 O\n0.517393 0.626785 0.728164 O\n0.271836 0.289229 0.898621 O\n0.210771 0.228164 0.601380 O\n0.373215 0.271837 0.482607 O\n0.271836 0.482607 0.373216 O\n0.017393 0.289229 0.890609 O\n0.126785 0.609392 0.898621 O\n0.228163 0.601380 0.210771 O\n0.228163 0.126785 0.017393 O\n0.601379 0.210771 0.228164 O\n0.609391 0.210771 0.482607 O\n0.710771 0.101380 0.728164 O\n0.890608 0.373215 0.601380 O\n0.289229 0.898621 0.271837 O\n0.898620 0.271837 0.289229 O\n0.017393 0.228164 0.126785 O\n0.210771 0.482607 0.609392 O\n0.601379 0.890609 0.373216 O\n0.126785 0.017393 0.228164 O\n0.482606 0.609392 0.210772 O\n0.373215 0.601380 0.890609 O\n0.890608 0.017393 0.289229 O\n0.609391 0.898621 0.126785 O\n0.109391 0.626785 0.398621 O\n0.898620 0.126785 0.609392 O\n0.289229 0.890609 0.017394 O\n0.482606 0.373215 0.271837 O\n",
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"created_at": "2022-09-04T14:38:36.628018Z",
"updated_at": "2022-09-04T14:38:36.628029Z",
"structure_string": "Zn12 Si12 Sb8 O48\n1.0\n10.074197 -0.000000 -3.561767\n-5.037098 8.724511 -3.561767\n0.000000 0.000000 10.685299\nZn Si Sb O\n12 12 8 48\ndirect\n0.375000 0.750000 0.125000 Zn\n0.250000 0.375000 0.125000 Zn\n0.625000 0.875000 0.750000 Zn\n0.875000 0.625000 0.250000 Zn\n0.625000 0.250000 0.875000 Zn\n0.750000 0.625000 0.875000 Zn\n0.250000 0.875000 0.625000 Zn\n0.875000 0.750000 0.625000 Zn\n0.125000 0.375000 0.750000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.250000 0.375000 Zn\n0.750000 0.125000 0.375000 Zn\n0.375000 0.625000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.250000 0.125000 Si\n0.125000 0.875000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.750000 0.875000 0.124999 Si\n0.125000 0.750000 0.875000 Si\n0.625000 0.375000 0.250000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.125000 0.875000 Si\n0.875000 0.125000 0.750000 Si\n0.500000 0.500000 -0.000000 Sb\n0.500000 0.000000 -0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n-0.000000 0.500000 0.500000 Sb\n-0.000000 -0.000000 0.500000 Sb\n-0.000000 0.500000 -0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.975667 0.705175 0.105999 O\n0.869667 0.394000 0.099175 O\n0.770493 0.400825 0.794825 O\n0.770493 0.869667 0.975666 O\n0.400825 0.794825 0.770493 O\n0.394000 0.794825 0.524333 O\n0.794825 0.770493 0.400825 O\n0.729507 0.705175 0.099175 O\n0.705175 0.106000 0.975667 O\n0.630333 0.729507 0.524333 O\n0.099175 0.869667 0.394000 O\n0.729507 0.524333 0.630333 O\n0.394000 0.099175 0.869667 O\n0.106000 0.975667 0.705175 O\n0.630333 0.400825 0.106000 O\n0.524333 0.394000 0.794825 O\n0.869667 0.975667 0.770492 O\n0.400825 0.106000 0.630333 O\n0.794825 0.524333 0.394000 O\n0.975667 0.770493 0.869666 O\n0.099175 0.729507 0.705175 O\n0.524333 0.630333 0.729507 O\n0.270493 0.294825 0.900825 O\n0.205175 0.229507 0.599175 O\n0.369667 0.270493 0.475667 O\n0.270493 0.475667 0.369667 O\n0.024333 0.294825 0.894000 O\n0.130333 0.606000 0.900825 O\n0.229507 0.599175 0.205175 O\n0.229507 0.130333 0.024333 O\n0.599175 0.205175 0.229507 O\n0.606000 0.205175 0.475667 O\n0.705175 0.099175 0.729507 O\n0.894000 0.369667 0.599175 O\n0.294825 0.900825 0.270493 O\n0.900825 0.270493 0.294825 O\n0.024333 0.229507 0.130333 O\n0.205175 0.475667 0.606000 O\n0.599175 0.894000 0.369666 O\n0.130333 0.024333 0.229507 O\n0.475667 0.606000 0.205175 O\n0.369667 0.599175 0.894000 O\n0.894000 0.024333 0.294825 O\n0.606000 0.900825 0.130333 O\n0.106000 0.630333 0.400825 O\n0.900825 0.130333 0.606000 O\n0.294825 0.894000 0.024333 O\n0.475667 0.369667 0.270493 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Zn",
"Si",
"Sb",
"O"
],
"chemical_system": "O-Sb-Si-Zn",
"density": 5.06385957503001,
"density_atomic": 0.08518277304014844,
"volume": 939.1570284087172,
"volume_molar": 7.069669776025767,
"formula_full": "Zn12 Si12 Sb8 O48",
"formula_reduced": "Zn3Si3(SbO6)2",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 2.23272106,
"spacegroup": 230
},
{
"id": "jvasp-119220",
"created_at": "2022-09-04T14:38:36.623616Z",
"updated_at": "2022-09-04T14:38:36.623634Z",
"structure_string": "Ce4 Mg2 S8\n1.0\n6.836658 0.000181 -2.669190\n-3.190006 6.046797 -2.669190\n-0.000109 -0.000181 7.339242\nCe Mg S\n4 2 8\ndirect\n0.875000 0.751673 0.376673 Ce\n0.501673 0.125000 0.876673 Ce\n0.375000 0.498327 0.623327 Ce\n0.248327 0.625000 0.123327 Ce\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.504321 0.376040 0.267705 S\n0.763384 0.495679 0.871719 S\n0.108335 0.236616 0.732295 S\n0.623960 0.891665 0.128281 S\n0.245679 0.013384 0.371719 S\n0.986616 0.358335 0.232295 S\n0.641665 0.873960 0.628281 S\n0.126040 0.754322 0.767705 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"S"
],
"chemical_system": "Ce-Mg-S",
"density": 4.737467776910975,
"density_atomic": 0.046143546433702165,
"volume": 303.4010404925168,
"volume_molar": 13.0508840898314,
"formula_full": "Ce4 Mg2 S8",
"formula_reduced": "Ce2MgS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.5276971499999998,
"spacegroup": 122
}
]
}