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"structure_string": "La2 Ta2 Zn2 Cr2 O12\n1.0\n5.725048 0.000000 0.000000\n0.000000 5.422845 0.000000\n0.000000 5.298294 8.484409\nLa Ta Zn Cr O\n2 2 2 2 12\ndirect\n0.302618 0.780260 0.247595 La\n0.697382 0.780260 0.747595 La\n0.221733 0.502230 0.997462 Ta\n0.778267 0.502230 0.497462 Ta\n0.645937 0.257181 0.250939 Zn\n0.354063 0.257181 0.750939 Zn\n0.242300 0.004615 0.500755 Cr\n0.757700 0.004615 0.000755 Cr\n0.746344 0.380773 0.720506 O\n0.051124 0.152052 0.054662 O\n0.043679 0.750495 0.444987 O\n0.546549 0.238484 0.065781 O\n0.552831 0.859259 0.435523 O\n0.290366 0.574647 0.781792 O\n0.253656 0.380773 0.220506 O\n0.948876 0.152052 0.554662 O\n0.956321 0.750495 0.944987 O\n0.453451 0.238484 0.565781 O\n0.447169 0.859259 0.935523 O\n0.709634 0.574647 0.281792 O\n",
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{
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"structure_string": "Sr1 Ca1 Hf1 Nb1 O6\n1.0\n0.000000 -4.097277 -4.097277\n4.097277 0.000000 -4.097277\n4.097277 -4.097277 0.000000\nSr Ca Hf Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.748414 0.251586 0.251586 O\n0.251586 0.748414 0.748414 O\n0.748414 0.251586 0.748414 O\n0.251586 0.748414 0.251586 O\n0.748414 0.748414 0.251586 O\n0.251586 0.251586 0.748414 O\n",
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{
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"id": "mp-1518578",
"created_at": "2022-09-04T14:40:09.674328Z",
"structure_string": "Sr1 Ca1 Nd1 Sb1 O6\n1.0\n-0.000000 -4.271667 -4.271667\n4.271667 0.000000 -4.271667\n4.271667 -4.271667 -0.000000\nSr Ca Nd Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n-0.000000 0.000000 -0.000000 Nd\n0.500000 0.500000 0.500000 Sb\n0.732785 0.267215 0.267215 O\n0.267215 0.732785 0.732785 O\n0.732785 0.267215 0.732785 O\n0.267215 0.732785 0.267215 O\n0.732785 0.732785 0.267215 O\n0.267215 0.267215 0.732785 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Nd",
"Sb",
"O"
],
"chemical_system": "Ca-Nd-O-Sb-Sr",
"density": 5.2161953067654165,
"density_atomic": 0.06414721933803938,
"volume": 155.891402670201,
"volume_molar": 9.387999701537904,
"formula_full": "Sr1 Ca1 Nd1 Sb1 O6",
"formula_reduced": "SrCaNdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -71.01687557,
"energy_per_atom": -7.101687557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.89487557,
"band_gap": 3.0946,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.079000Z",
"spacegroup": 216
}
]
}