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"created_at": "2022-09-04T14:44:17.723644Z",
"structure_string": "Pr2 Ge6 Pt1\n1.0\n0.000000 4.162147 0.000000\n4.217650 0.000000 0.000000\n0.000000 -2.081074 -11.227020\nPr Ge Pt\n2 6 1\ndirect\n0.779077 0.500000 0.558154 Pr\n0.115246 0.500000 0.230493 Pr\n0.495274 0.500000 0.990548 Ge\n0.383912 0.500000 0.767824 Ge\n0.993879 0.000000 0.987758 Ge\n0.882402 0.000000 0.764803 Ge\n0.666466 0.000000 0.332932 Ge\n0.234098 0.000000 0.468196 Ge\n0.556646 0.000000 0.113293 Pt\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Pr",
"Ge",
"Pt"
],
"chemical_system": "Ge-Pr-Pt",
"density": 7.690302084528583,
"density_atomic": 0.0456656939066405,
"volume": 197.08449012949873,
"volume_molar": 13.187450457474135,
"formula_full": "Pr2 Ge6 Pt1",
"formula_reduced": "Pr2Ge6Pt",
"formula_anonymous": "AB2C6",
"energy": -48.35367219,
"energy_per_atom": -5.372630243333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.35367219,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014948,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.101000Z",
"spacegroup": 38
},
{
"id": "mp-778795",
"created_at": "2022-09-04T14:42:13.291769Z",
"structure_string": "Ta8 Zn16 O36\n1.0\n5.260788 0.000000 0.000000\n0.000000 9.465929 0.000000\n0.000000 8.895722 13.311735\nTa Zn O\n8 16 36\ndirect\n0.006342 0.999341 0.339902 Ta\n0.989564 0.494856 0.838913 Ta\n0.506342 0.000659 0.160098 Ta\n0.489564 0.505144 0.661087 Ta\n0.510436 0.494856 0.338913 Ta\n0.493658 0.999341 0.839902 Ta\n0.010436 0.505144 0.161087 Ta\n0.993658 0.000659 0.660098 Ta\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.489287 0.754876 0.737300 Zn\n0.000134 0.245021 0.093739 Zn\n0.001160 0.738100 0.573819 Zn\n0.501160 0.261900 0.926181 Zn\n0.500134 0.754979 0.406261 Zn\n0.989287 0.245124 0.762700 Zn\n0.000000 0.000000 0.000000 Zn\n0.010713 0.754876 0.237300 Zn\n0.000000 0.500000 0.500000 Zn\n0.499866 0.245021 0.593739 Zn\n0.498840 0.738100 0.073819 Zn\n0.998840 0.261900 0.426181 Zn\n0.999866 0.754979 0.906261 Zn\n0.510713 0.245124 0.262700 Zn\n0.886513 0.252381 0.223434 O\n0.162187 0.088161 0.409880 O\n0.679748 0.571901 0.866590 O\n0.165420 0.422517 0.963083 O\n0.680927 0.945761 0.407225 O\n0.375149 0.736954 0.614312 O\n0.628715 0.232686 0.061569 O\n0.329872 0.060001 0.253159 O\n0.828157 0.554495 0.706543 O\n0.328157 0.445505 0.793457 O\n0.829872 0.939999 0.246841 O\n0.128715 0.767314 0.438431 O\n0.875149 0.263046 0.885688 O\n0.180927 0.054239 0.092775 O\n0.665420 0.577483 0.536917 O\n0.179748 0.428099 0.633410 O\n0.662187 0.911839 0.090120 O\n0.386513 0.747619 0.276566 O\n0.613487 0.252381 0.723434 O\n0.337813 0.088161 0.909880 O\n0.820252 0.571901 0.366590 O\n0.334580 0.422517 0.463083 O\n0.819073 0.945761 0.907225 O\n0.124851 0.736954 0.114312 O\n0.871285 0.232686 0.561569 O\n0.170128 0.060001 0.753159 O\n0.671843 0.554495 0.206543 O\n0.171843 0.445505 0.293457 O\n0.670128 0.939999 0.746841 O\n0.371285 0.767314 0.938431 O\n0.624851 0.263046 0.385688 O\n0.319073 0.054239 0.592775 O\n0.834580 0.577483 0.036917 O\n0.320252 0.428099 0.133410 O\n0.837813 0.911839 0.590120 O\n0.113487 0.747619 0.776566 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ta",
"Zn",
"O"
],
"chemical_system": "O-Ta-Zn",
"density": 7.690484154154898,
"density_atomic": 0.09051124596855901,
"volume": 662.9010501174878,
"volume_molar": 6.653472389598877,
"formula_full": "Ta8 Zn16 O36",
"formula_reduced": "Ta2Zn4O9",
"formula_anonymous": "A2B4C9",
"energy": -438.3858221800001,
"energy_per_atom": -7.306430369666669,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.65382218,
"band_gap": 2.9448000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2278333,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.454000Z",
"spacegroup": 14
}
]
}