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"structure_string": "Hf2 Mo4\n1.0\n0.000000 3.792497 3.792497\n3.792497 0.000000 3.792497\n3.792497 3.792497 0.000000\nHf Mo\n2 4\ndirect\n0.500000 0.500000 0.500000 Hf\n0.750000 0.750000 0.750000 Hf\n0.125000 0.125000 0.125000 Mo\n0.625000 0.125000 0.125000 Mo\n0.125000 0.625000 0.125000 Mo\n0.125000 0.125000 0.625000 Mo\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"Mo"
],
"chemical_system": "Hf-Mo",
"density": 11.274808163534127,
"density_atomic": 0.054997825277099024,
"volume": 109.0952227614423,
"volume_molar": 10.949779795216022,
"formula_full": "Hf2 Mo4",
"formula_reduced": "HfMo2",
"formula_anonymous": "AB2",
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"energy_per_atom": -10.720389848333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.32233909,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.610000Z",
"spacegroup": 227
},
{
"id": "mp-1105571",
"created_at": "2022-09-04T14:47:14.956296Z",
"structure_string": "U4 Re4 C8\n1.0\n3.197941 0.000000 0.000000\n0.000000 5.597839 0.000000\n0.000000 0.000000 11.008868\nU Re C\n4 4 8\ndirect\n0.250000 0.083029 0.858543 U\n0.250000 0.583029 0.641457 U\n0.750000 0.916971 0.141457 U\n0.750000 0.416971 0.358543 U\n0.250000 0.419243 0.103867 Re\n0.250000 0.919243 0.396133 Re\n0.750000 0.580757 0.896133 Re\n0.750000 0.080757 0.603867 Re\n0.250000 0.160251 0.243738 C\n0.250000 0.660251 0.256262 C\n0.750000 0.839749 0.756262 C\n0.750000 0.339749 0.743738 C\n0.250000 0.743983 0.993425 C\n0.250000 0.243983 0.506575 C\n0.750000 0.256017 0.006575 C\n0.750000 0.756017 0.493425 C\n",
"nsites": 16,
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"elements": [
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"Re",
"C"
],
"chemical_system": "C-Re-U",
"density": 15.107860094646782,
"density_atomic": 0.08118699512455574,
"volume": 197.07589836836635,
"volume_molar": 7.417617502360978,
"formula_full": "U4 Re4 C8",
"formula_reduced": "UReC2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:02.815000Z",
"spacegroup": 62
},
{
"id": "mp-779260",
"created_at": "2022-09-04T14:44:20.533340Z",
"structure_string": "Gd6 Sb2 O14\n1.0\n-6.512968 0.000000 0.000000\n0.910719 6.488683 0.000000\n-0.020502 -2.240327 -7.330456\nGd Sb O\n6 2 14\ndirect\n0.736971 0.466489 0.117932 Gd\n0.739614 0.476517 0.615944 Gd\n0.539632 0.995894 0.748299 Gd\n0.460368 0.004106 0.251701 Gd\n0.260386 0.523483 0.384056 Gd\n0.263029 0.533511 0.882068 Gd\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.712274 0.060837 0.483967 O\n0.924038 0.681519 0.955440 O\n0.711335 0.067338 0.046266 O\n0.930772 0.671377 0.388742 O\n0.903611 0.931684 0.732460 O\n0.560157 0.355002 0.834187 O\n0.548542 0.362174 0.344655 O\n0.451458 0.637826 0.655345 O\n0.439843 0.644998 0.165813 O\n0.096389 0.068316 0.267540 O\n0.069228 0.328623 0.611258 O\n0.288665 0.932662 0.953734 O\n0.075962 0.318481 0.044560 O\n0.287726 0.939163 0.516033 O\n",
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"elements": [
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"Sb",
"O"
],
"chemical_system": "Gd-O-Sb",
"density": 7.563332414234236,
"density_atomic": 0.07101599685193569,
"volume": 309.7893569792275,
"volume_molar": 8.479977789449075,
"formula_full": "Gd6 Sb2 O14",
"formula_reduced": "Gd3SbO7",
"formula_anonymous": "AB3C7",
"energy": -235.87105577,
"energy_per_atom": -10.721411625909091,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -226.25305577,
"band_gap": 2.5327,
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"is_magnetic": true,
"total_magnetization": 41.9983544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.258000Z",
"spacegroup": 2
}
]
}