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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": "Ce4 Ti2 O10\n1.0\n2.670781 6.150494 0.000000\n-2.670781 6.150494 0.000000\n0.000000 3.255583 6.967859\nCe Ti O\n4 2 10\ndirect\n0.664756 0.616784 0.731948 Ce\n0.616784 0.664756 0.231948 Ce\n0.383216 0.335244 0.768052 Ce\n0.335244 0.383216 0.268052 Ce\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.987848 0.678945 0.638802 O\n0.678945 0.987848 0.138802 O\n0.389383 0.751690 0.540860 O\n0.847071 0.152929 0.750000 O\n0.248310 0.610617 0.959140 O\n0.751690 0.389383 0.040860 O\n0.152929 0.847071 0.250000 O\n0.610617 0.248310 0.459140 O\n0.321055 0.012152 0.861198 O\n0.012152 0.321055 0.361198 O\n",
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"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001324,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.012000Z",
"spacegroup": 62
},
{
"id": "mp-974464",
"created_at": "2022-09-04T14:42:21.730556Z",
"structure_string": "Re2 H6\n1.0\n2.201107 -3.812429 0.000000\n2.201107 3.812429 0.000000\n0.000000 0.000000 2.900845\nRe H\n2 6\ndirect\n0.333333 0.666667 0.750000 Re\n0.666667 0.333333 0.250000 Re\n0.165867 0.331733 0.250000 H\n0.668267 0.834133 0.250000 H\n0.165867 0.834133 0.250000 H\n0.834133 0.668267 0.750000 H\n0.331733 0.165867 0.750000 H\n0.834133 0.165867 0.750000 H\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Re",
"H"
],
"chemical_system": "H-Re",
"density": 12.908433016931415,
"density_atomic": 0.16432080280761135,
"volume": 48.685253865065945,
"volume_molar": 3.6648681463970147,
"formula_full": "Re2 H6",
"formula_reduced": "ReH3",
"formula_anonymous": "AB3",
"energy": -42.25485767,
"energy_per_atom": -5.28185720875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.18085767,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.545000Z",
"spacegroup": 194
}
]
}