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{
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{
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"structure_string": "Sb4 Cl12 F8\n1.0\n6.487872 -0.000000 2.713696\n3.243936 9.079718 1.356848\n-0.259720 0.000000 9.733344\nSb Cl F\n4 12 8\ndirect\n0.473458 0.820549 0.272067 Sb\n0.254476 0.272067 0.179451 Sb\n0.705994 0.727933 0.820549 Sb\n0.566073 0.179451 0.727933 Sb\n0.882428 0.144091 0.775669 Cl\n0.341903 0.775669 0.855909 Cl\n0.973481 0.224331 0.144091 Cl\n0.802188 0.855909 0.224332 Cl\n0.852778 0.696362 0.566254 Cl\n0.450860 0.433746 0.696362 Cl\n0.580969 0.566254 0.303638 Cl\n0.715541 0.101880 0.484802 Cl\n0.799656 0.484802 0.898120 Cl\n0.182578 0.515198 0.101880 Cl\n0.302225 0.898120 0.515198 Cl\n0.115393 0.303638 0.433746 Cl\n0.957894 0.752464 0.831527 F\n0.585120 0.795810 0.042279 F\n0.372600 0.042279 0.204191 F\n0.619070 0.957721 0.795809 F\n0.423209 0.204191 0.957721 F\n0.210580 0.831527 0.247536 F\n0.541884 0.247536 0.168474 F\n0.289642 0.168474 0.752464 F\n",
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"chemical_system": "B-N-Na",
"density": 2.1658882871953993,
"density_atomic": 0.0726013664533769,
"volume": 330.5722904735175,
"volume_molar": 8.294803602446374,
"formula_full": "Na12 B4 N8",
"formula_reduced": "Na3BN2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.2304943472222223,
"spacegroup": 14
},
{
"id": "jvasp-19048",
"created_at": "2022-09-04T14:36:52.696158Z",
"updated_at": "2022-09-04T14:36:52.696190Z",
"structure_string": "Na4 Ti6 O14\n1.0\n0.000000 8.599545 0.007796\n3.811660 0.000000 0.000000\n0.000000 -1.874579 -8.998636\nNa Ti O\n4 6 14\ndirect\n0.498691 0.750000 0.158169 Na\n0.501308 0.250000 0.841831 Na\n0.683353 0.750000 0.587584 Na\n0.316646 0.250000 0.412416 Na\n0.030162 0.750000 0.279721 Ti\n0.969837 0.250000 0.720279 Ti\n0.250163 0.750000 0.676648 Ti\n0.749836 0.250000 0.323352 Ti\n0.147780 0.750000 0.985507 Ti\n0.852219 0.250000 0.014493 Ti\n0.219809 0.750000 0.188956 O\n0.780190 0.250000 0.811044 O\n0.553998 0.250000 0.347105 O\n0.446001 0.750000 0.652895 O\n0.672886 0.250000 0.090462 O\n0.327113 0.750000 0.909538 O\n0.085505 0.250000 0.956823 O\n0.015310 0.750000 0.753951 O\n0.197794 0.250000 0.683901 O\n0.802205 0.750000 0.316099 O\n0.851526 0.250000 0.536485 O\n0.914494 0.750000 0.043177 O\n0.984690 0.250000 0.246049 O\n0.148473 0.750000 0.463515 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Ti",
"O"
],
"chemical_system": "Na-O-Ti",
"density": 3.396190712315325,
"density_atomic": 0.08138173686474288,
"volume": 294.9064608916887,
"volume_molar": 7.399867577179935,
"formula_full": "Na4 Ti6 O14",
"formula_reduced": "Na2Ti3O7",
"formula_anonymous": "A2B3C7",
"energy_above_hull": 2.4922814583333337,
"spacegroup": 11
}
]
}