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{
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{
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{
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"structure_string": "Zn1 Mo3\n1.0\n3.943154 0.000000 0.000000\n0.000000 3.943154 0.000000\n0.000000 0.000000 3.943154\nZn Mo\n1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Mo\n0.500000 0.000000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zn",
"Mo"
],
"chemical_system": "Mo-Zn",
"density": 9.566966052710317,
"density_atomic": 0.06524222669766427,
"volume": 61.30998591657821,
"volume_molar": 9.23043412958129,
"formula_full": "Zn1 Mo3",
"formula_reduced": "ZnMo3",
"formula_anonymous": "AB3",
"energy": -33.09802109,
"energy_per_atom": -8.2745052725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.09802109,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032904,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.010000Z",
"spacegroup": 221
},
{
"id": "mp-1220266",
"created_at": "2022-09-04T14:44:18.342082Z",
"structure_string": "Nd3 Ho1 Zr4 O14\n1.0\n6.565644 -3.794423 0.000000\n6.565644 3.794423 0.000000\n4.372767 0.000000 6.195502\nNd Ho Zr O\n3 1 4 14\ndirect\n0.000000 0.500000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.500000 0.000000 0.500000 Nd\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.379451 0.379451 0.379451 O\n0.620549 0.620549 0.620549 O\n0.910621 0.336972 0.336972 O\n0.336750 0.913189 0.913189 O\n0.336972 0.336972 0.910621 O\n0.913189 0.913189 0.336750 O\n0.913189 0.336750 0.913189 O\n0.336972 0.910621 0.336972 O\n0.089379 0.663028 0.663028 O\n0.663250 0.086811 0.086811 O\n0.663028 0.663028 0.089379 O\n0.086811 0.086811 0.663250 O\n0.086811 0.663250 0.086811 O\n0.663028 0.089379 0.663028 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Nd",
"Ho",
"Zr",
"O"
],
"chemical_system": "Ho-Nd-O-Zr",
"density": 6.38268400104066,
"density_atomic": 0.0712677599722815,
"volume": 308.69498365820056,
"volume_molar": 8.450021106798108,
"formula_full": "Nd3 Ho1 Zr4 O14",
"formula_reduced": "Nd3HoZr4O14",
"formula_anonymous": "AB3C4D14",
"energy": -206.96810199,
"energy_per_atom": -9.407640999545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.35010199,
"band_gap": 3.2386000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.730000Z",
"spacegroup": 166
}
]
}