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"formula_full": "Ca2 Mg5 Si8 O22 F2",
"formula_reduced": "Ca2Mg5Si8(O11F)2",
"formula_anonymous": "A2B2C5D8E22",
"energy_above_hull": 2.335804421923077,
"spacegroup": 12
},
{
"id": "jvasp-116602",
"created_at": "2022-09-04T14:38:42.519155Z",
"updated_at": "2022-09-04T14:38:42.519188Z",
"structure_string": "Nd2 Tm6 S12\n1.0\n3.936098 0.000000 0.000000\n-0.000000 10.368012 3.560549\n-0.000000 0.005262 11.240725\nNd Tm S\n2 6 12\ndirect\n0.250000 0.950269 0.696062 Nd\n0.750000 0.049731 0.303938 Nd\n0.250000 0.558142 0.833126 Tm\n0.750000 0.441857 0.166874 Tm\n0.250000 0.320178 0.501310 Tm\n0.750000 0.679821 0.498690 Tm\n0.250000 0.838730 0.087071 Tm\n0.750000 0.161269 0.912928 Tm\n0.750000 0.119346 0.535974 S\n0.250000 0.880653 0.464026 S\n0.750000 0.734163 0.728503 S\n0.250000 0.265837 0.271497 S\n0.750000 0.393360 0.942395 S\n0.750000 0.479335 0.387269 S\n0.750000 0.917601 0.906853 S\n0.250000 0.082399 0.093147 S\n0.250000 0.198288 0.750861 S\n0.250000 0.520664 0.612731 S\n0.250000 0.606640 0.057605 S\n0.750000 0.801712 0.249139 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nd",
"Tm",
"S"
],
"chemical_system": "Nd-S-Tm",
"density": 6.107234939825598,
"density_atomic": 0.043605784214397016,
"volume": 458.65474868347263,
"volume_molar": 13.810417284071484,
"formula_full": "Nd2 Tm6 S12",
"formula_reduced": "Nd(TmS2)3",
"formula_anonymous": "AB3C6",
"energy_above_hull": 1.816099425,
"spacegroup": 11
}
]
}