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{
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{
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{
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{
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"structure_string": "Sr1 Sm1 Hf1 Ti1 O6\n1.0\n0.000000 -4.028120 -4.028120\n4.028120 0.000000 -4.028120\n4.028120 -4.028120 0.000000\nSr Sm Hf Ti O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sm\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.745458 0.254542 0.254542 O\n0.254542 0.745458 0.745458 O\n0.745458 0.254542 0.745458 O\n0.254542 0.745458 0.254542 O\n0.745458 0.745458 0.254542 O\n0.254542 0.254542 0.745458 O\n",
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"structure_string": "K1 Pr1 Eu1 Sb1 O6\n1.0\n0.000000 -4.222678 -4.222678\n4.222678 0.000000 -4.222678\n4.222678 -4.222678 -0.000000\nK Pr Eu Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Pr\n-0.000000 -0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 Sb\n0.735624 0.264376 0.264376 O\n0.264376 0.735624 0.735624 O\n0.735624 0.264376 0.735624 O\n0.264376 0.735624 0.264376 O\n0.735624 0.735624 0.264376 O\n0.264376 0.264376 0.735624 O\n",
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{
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"volume_molar": 7.096854465112049,
"formula_full": "Sr2 La2 Fe2 Co2 O12",
"formula_reduced": "SrLaFeCoO6",
"formula_anonymous": "ABCDE6",
"energy": -152.13909328,
"energy_per_atom": -7.606954664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.10709328,
"band_gap": 0.3611999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.329000Z",
"spacegroup": 160
},
{
"id": "mp-1517370",
"created_at": "2022-09-04T14:40:42.110613Z",
"structure_string": "Ba1 Na1 Tb1 W1 O6\n1.0\n-0.000000 -4.219913 -4.219913\n4.219913 0.000000 -4.219913\n4.219913 -4.219913 -0.000000\nBa Na Tb W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 W\n0.731980 0.268020 0.268020 O\n0.268020 0.731980 0.731980 O\n0.731980 0.268020 0.731980 O\n0.268020 0.731980 0.268020 O\n0.731980 0.731980 0.268020 O\n0.268020 0.268020 0.731980 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Tb",
"W",
"O"
],
"chemical_system": "Ba-Na-O-Tb-W",
"density": 6.618999637085073,
"density_atomic": 0.06653643259751062,
"volume": 150.29360020684575,
"volume_molar": 9.050892157727901,
"formula_full": "Ba1 Na1 Tb1 W1 O6",
"formula_reduced": "BaNaTbWO6",
"formula_anonymous": "ABCDE6",
"energy": -79.71744724,
"energy_per_atom": -7.971744724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -71.15744724,
"band_gap": 2.8478000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.781000Z",
"spacegroup": 216
}
]
}