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{
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{
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"structure_string": "Na12 Fe8 Ge12 O48\n1.0\n-6.202114 6.202114 6.202114\n6.202114 -6.202114 6.202114\n6.202114 6.202114 -6.202114\nNa Fe Ge O\n12 8 12 48\ndirect\n0.750000 0.625000 0.875000 Na\n0.250000 0.875000 0.625000 Na\n0.625000 0.250000 0.875000 Na\n0.875000 0.750000 0.625000 Na\n0.875000 0.625000 0.250000 Na\n0.625000 0.875000 0.750000 Na\n0.250000 0.375000 0.125000 Na\n0.750000 0.125000 0.375000 Na\n0.375000 0.750000 0.125000 Na\n0.125000 0.250000 0.375000 Na\n0.125000 0.375000 0.750000 Na\n0.375000 0.125000 0.250000 Na\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.375000 0.625000 0.750000 Ge\n0.625000 0.375000 0.250000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.875000 0.125000 Ge\n0.125000 0.750000 0.875000 Ge\n0.375000 0.250000 0.625000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.512440 0.397857 0.816879 O\n0.816879 0.512440 0.397857 O\n0.804439 0.885417 0.987560 O\n0.419022 0.102143 0.614583 O\n0.885417 0.397857 0.080978 O\n0.683121 0.080978 0.695561 O\n0.816879 0.804439 0.419022 O\n0.397857 0.816879 0.512440 O\n0.614583 0.695561 0.512440 O\n0.419022 0.816879 0.804439 O\n0.397857 0.080978 0.885417 O\n0.102143 0.987560 0.683121 O\n0.987560 0.683121 0.102143 O\n0.804439 0.419022 0.816879 O\n0.512440 0.614583 0.695561 O\n0.695561 0.512440 0.614583 O\n0.080978 0.885417 0.397857 O\n0.987560 0.804439 0.885417 O\n0.080978 0.695561 0.683121 O\n0.385417 0.304439 0.487560 O\n0.614583 0.419022 0.102143 O\n0.102143 0.614583 0.419022 O\n0.695561 0.683121 0.080978 O\n0.683121 0.102143 0.987560 O\n0.487560 0.602143 0.183121 O\n0.183121 0.487560 0.602143 O\n0.195561 0.114583 0.012440 O\n0.580978 0.897857 0.385417 O\n0.114583 0.602143 0.919022 O\n0.316879 0.919022 0.304439 O\n0.183121 0.195561 0.580978 O\n0.602143 0.183121 0.487560 O\n0.316879 0.897857 0.012440 O\n0.304439 0.316879 0.919022 O\n0.897857 0.385417 0.580978 O\n0.114583 0.012440 0.195561 O\n0.385417 0.580978 0.897857 O\n0.919022 0.304439 0.316879 O\n0.012440 0.195561 0.114583 O\n0.919022 0.114583 0.602143 O\n0.304439 0.487560 0.385417 O\n0.487560 0.385417 0.304439 O\n0.195561 0.580978 0.183121 O\n0.012440 0.316879 0.897857 O\n0.897857 0.012440 0.316879 O\n0.602143 0.919022 0.114583 O\n0.580978 0.183121 0.195561 O\n0.885417 0.987560 0.804439 O\n",
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"id": "mp-1022503",
"created_at": "2022-09-04T14:43:15.489473Z",
"structure_string": "Mg12 Zr2 W2\n1.0\n4.942009 0.000000 0.000000\n0.000000 6.079064 0.000000\n0.000000 0.000000 11.148531\nMg Zr W\n12 2 2\ndirect\n0.000000 0.256270 0.070839 Mg\n0.000000 0.743730 0.070839 Mg\n0.000000 0.000000 0.328563 Mg\n0.500000 0.746804 0.427741 Mg\n0.500000 0.253196 0.427741 Mg\n0.500000 0.000000 0.175336 Mg\n0.000000 0.756270 0.570839 Mg\n0.000000 0.243730 0.570839 Mg\n0.000000 0.500000 0.828563 Mg\n0.500000 0.246804 0.927741 Mg\n0.500000 0.753196 0.927741 Mg\n0.500000 0.500000 0.675336 Mg\n0.000000 0.500000 0.300493 Zr\n0.000000 0.000000 0.800493 Zr\n0.500000 0.500000 0.198447 W\n0.500000 0.000000 0.698447 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zr",
"W"
],
"chemical_system": "Mg-W-Zr",
"density": 4.173437696498201,
"density_atomic": 0.0477707532444516,
"volume": 334.932964488232,
"volume_molar": 12.606334108201342,
"formula_full": "Mg12 Zr2 W2",
"formula_reduced": "Mg6ZrW",
"formula_anonymous": "ABC6",
"energy": -58.52788001,
"energy_per_atom": -3.657992500625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.52788001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024608,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.293000Z",
"spacegroup": 38
}
]
}