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{
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{
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{
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{
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{
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"structure_string": "Ti5 Al11\n1.0\n3.920538 0.000000 0.000000\n0.000000 3.920538 0.000000\n0.000000 0.000000 16.465811\nTi Al\n5 11\ndirect\n0.500000 0.500000 0.376127 Ti\n0.000000 0.000000 0.879398 Ti\n0.000000 0.000000 0.117871 Ti\n0.500000 0.500000 0.617106 Ti\n0.500000 0.500000 0.134225 Ti\n0.500000 0.000000 0.001409 Al\n0.000000 0.500000 0.499298 Al\n0.500000 0.000000 0.499298 Al\n0.000000 0.500000 0.001409 Al\n0.000000 0.500000 0.249586 Al\n0.500000 0.000000 0.749641 Al\n0.500000 0.000000 0.249586 Al\n0.000000 0.500000 0.749641 Al\n0.000000 0.000000 0.625412 Al\n0.000000 0.000000 0.374606 Al\n0.500000 0.500000 0.875388 Al\n",
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{
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{
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{
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"O"
],
"chemical_system": "Al-Ba-Gd-O",
"density": 5.539284731925078,
"density_atomic": 0.06059527352157071,
"volume": 891.1586145539401,
"volume_molar": 9.938301141352616,
"formula_full": "Ba12 Gd4 Al8 O30",
"formula_reduced": "Ba6Gd2Al4O15",
"formula_anonymous": "A2B4C6D15",
"energy": -441.01489992,
"energy_per_atom": -8.16694259111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -420.40489992,
"band_gap": 3.4319,
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"is_magnetic": true,
"total_magnetization": 27.0837652,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.628000Z",
"spacegroup": 13
},
{
"id": "mp-1186768",
"created_at": "2022-09-04T14:40:09.820692Z",
"structure_string": "Ta2 Fe1 Ru1\n1.0\n0.000000 3.135995 3.135995\n3.135995 0.000000 3.135995\n3.135995 3.135995 0.000000\nTa Fe Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.750000 0.750000 0.750000 Ta\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Fe",
"Ru"
],
"chemical_system": "Fe-Ru-Ta",
"density": 13.966963291751131,
"density_atomic": 0.06484909369400528,
"volume": 61.68166387759039,
"volume_molar": 9.28639155454642,
"formula_full": "Ta2 Fe1 Ru1",
"formula_reduced": "Ta2FeRu",
"formula_anonymous": "ABC2",
"energy": -42.40241435,
"energy_per_atom": -10.6006035875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.40241435,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6227956,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.663000Z",
"spacegroup": 225
}
]
}