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{
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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": "Yb2 Se4\n1.0\n3.993006 0.000000 0.000000\n0.000000 3.993006 0.000000\n0.000000 0.000000 8.823199\nYb Se\n2 4\ndirect\n0.000000 0.500000 0.711332 Yb\n0.500000 0.000000 0.288668 Yb\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.000000 Se\n0.000000 0.500000 0.368541 Se\n0.500000 0.000000 0.631459 Se\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Yb",
"Se"
],
"chemical_system": "Se-Yb",
"density": 7.8131938755546635,
"density_atomic": 0.04265061033359348,
"volume": 140.67793996547192,
"volume_molar": 14.119705938315022,
"formula_full": "Yb2 Se4",
"formula_reduced": "YbSe2",
"formula_anonymous": "AB2",
"energy": -26.1910701,
"energy_per_atom": -4.36517835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.3030701,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026408,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.700000Z",
"spacegroup": 129
},
{
"id": "mp-10648",
"created_at": "2022-09-04T14:41:18.696857Z",
"structure_string": "Yb2 Se2\n1.0\n2.502280 -4.334076 0.000000\n2.502280 4.334076 0.000000\n0.000000 0.000000 5.870235\nYb Se\n2 2\ndirect\n0.666667 0.333333 0.250000 Yb\n0.333333 0.666667 0.750000 Yb\n0.666667 0.333333 0.750000 Se\n0.333333 0.666667 0.250000 Se\n",
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"elements": [
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],
"chemical_system": "Se-Yb",
"density": 6.5729711098133645,
"density_atomic": 0.031415362895546556,
"volume": 127.32623886280302,
"volume_molar": 19.169413321829552,
"formula_full": "Yb2 Se2",
"formula_reduced": "YbSe",
"formula_anonymous": "AB",
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"energy_per_atom": -4.6966640775,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -17.84265631,
"band_gap": 2.2566,
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"is_magnetic": false,
"total_magnetization": 6.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.950000Z",
"spacegroup": 194
},
{
"id": "mp-1215799",
"created_at": "2022-09-04T14:42:14.194602Z",
"structure_string": "Yb5 Se7\n1.0\n2.093646 7.537615 0.000000\n-2.093646 7.537615 0.000000\n0.000000 5.353523 10.491941\nYb Se\n5 7\ndirect\n0.914055 0.914055 0.904240 Yb\n0.085945 0.085945 0.095760 Yb\n0.680328 0.680328 0.738102 Yb\n0.319672 0.319672 0.261898 Yb\n0.000000 0.000000 0.500000 Yb\n0.286628 0.286628 0.859246 Se\n0.713372 0.713372 0.140754 Se\n0.916441 0.916441 0.331188 Se\n0.083559 0.083559 0.668812 Se\n0.343486 0.343486 0.628411 Se\n0.656514 0.656514 0.371589 Se\n0.500000 0.500000 0.000000 Se\n",
"nsites": 12,
"nelements": 2,
"elements": [
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],
"chemical_system": "Se-Yb",
"density": 7.110134030780772,
"density_atomic": 0.03623749828251951,
"volume": 331.14868765067706,
"volume_molar": 16.61853341268042,
"formula_full": "Yb5 Se7",
"formula_reduced": "Yb5Se7",
"formula_anonymous": "A5B7",
"energy": -54.46914016,
"energy_per_atom": -4.539095013333333,
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"is_magnetic": false,
"total_magnetization": 2.1e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.223000Z",
"spacegroup": 12
}
]
}