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{
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{
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"structure_string": "Gd1 Te1\n1.0\n0.000000 3.126858 3.126858\n3.126858 0.000000 3.126858\n3.126858 3.126858 0.000000\nGd Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Te\n",
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{
"id": "mp-1184680",
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"structure_string": "H2 Ir2\n1.0\n1.394465 -2.415284 0.000000\n1.394465 2.415284 0.000000\n0.000000 0.000000 5.536703\nH Ir\n2 2\ndirect\n0.666667 0.333333 0.527639 H\n0.333333 0.666667 0.027639 H\n0.666667 0.333333 0.847024 Ir\n0.333333 0.666667 0.347024 Ir\n",
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{
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"created_at": "2022-09-04T14:43:21.698734Z",
"structure_string": "K1 La3\n1.0\n-2.715807 2.715807 5.508731\n2.715807 -2.715807 5.508731\n2.715807 2.715807 -5.508731\nK La\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 La\n0.250000 0.750000 0.500000 La\n0.500000 0.500000 0.000000 La\n",
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{
"id": "mp-19733",
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"structure_string": "Ce4 In2\n1.0\n2.741065 -4.747665 0.000000\n2.741065 4.747665 0.000000\n0.000000 0.000000 6.695572\nCe In\n4 2\ndirect\n0.333333 0.666667 0.750000 Ce\n0.666667 0.333333 0.250000 Ce\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.666667 0.333333 0.750000 In\n0.333333 0.666667 0.250000 In\n",
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{
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{
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"structure_string": "Ga2 F6\n1.0\n4.659763 -2.544844 0.000000\n4.659763 2.544844 0.000000\n3.269943 0.000000 4.182952\nGa F\n2 6\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.641023 0.250000 0.858977 F\n0.858977 0.641023 0.250000 F\n0.750000 0.141023 0.358977 F\n0.141023 0.358977 0.750000 F\n0.358977 0.750000 0.141023 F\n0.250000 0.858977 0.641023 F\n",
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{
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"structure_string": "Ca1 Tb3\n1.0\n-2.559686 2.559686 5.096764\n2.559686 -2.559686 5.096764\n2.559686 2.559686 -5.096764\nCa Tb\n1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.250000 0.500000 Tb\n0.250000 0.750000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n",
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{
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{
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"id": "mp-1080375",
"created_at": "2022-09-04T14:43:21.688276Z",
"structure_string": "Ce24 Se48\n1.0\n18.118078 0.000000 0.000000\n0.000000 18.118078 0.000000\n0.000000 0.000000 18.118078\nCe Se\n24 48\ndirect\n0.637433 0.250000 0.137433 Ce\n0.750000 0.862567 0.637433 Ce\n0.137433 0.362567 0.750000 Ce\n0.362567 0.750000 0.862567 Ce\n0.250000 0.137433 0.362567 Ce\n0.862567 0.637433 0.250000 Ce\n0.637433 0.750000 0.862567 Ce\n0.750000 0.137433 0.362567 Ce\n0.137433 0.637433 0.250000 Ce\n0.362567 0.250000 0.137433 Ce\n0.250000 0.862567 0.637433 Ce\n0.862567 0.362567 0.750000 Ce\n0.362567 0.750000 0.137433 Ce\n0.250000 0.137433 0.637433 Ce\n0.862567 0.637433 0.750000 Ce\n0.637433 0.250000 0.862567 Ce\n0.750000 0.862567 0.362567 Ce\n0.137433 0.362567 0.250000 Ce\n0.362567 0.250000 0.862567 Ce\n0.250000 0.862567 0.362567 Ce\n0.862567 0.362567 0.250000 Ce\n0.637433 0.750000 0.137433 Ce\n0.750000 0.137433 0.637433 Ce\n0.137433 0.637433 0.750000 Ce\n0.750000 0.349614 0.150386 Se\n0.650386 0.849614 0.750000 Se\n0.150386 0.250000 0.650386 Se\n0.250000 0.650386 0.849614 Se\n0.349614 0.150386 0.250000 Se\n0.849614 0.750000 0.349614 Se\n0.750000 0.650386 0.849614 Se\n0.650386 0.150386 0.250000 Se\n0.150386 0.750000 0.349614 Se\n0.250000 0.349614 0.150386 Se\n0.349614 0.849614 0.750000 Se\n0.849614 0.250000 0.650386 Se\n0.250000 0.650386 0.150386 Se\n0.349614 0.150386 0.750000 Se\n0.849614 0.750000 0.650386 Se\n0.750000 0.349614 0.849614 Se\n0.650386 0.849614 0.250000 Se\n0.150386 0.250000 0.349614 Se\n0.250000 0.349614 0.849614 Se\n0.349614 0.849614 0.250000 Se\n0.849614 0.250000 0.349614 Se\n0.750000 0.650386 0.150386 Se\n0.650386 0.150386 0.750000 Se\n0.150386 0.750000 0.650386 Se\n0.149369 0.500000 0.311834 Se\n0.500000 0.688166 0.149369 Se\n0.311834 0.850631 0.500000 Se\n0.850631 0.500000 0.688166 Se\n0.500000 0.311834 0.850631 Se\n0.688166 0.149369 0.500000 Se\n0.149369 0.500000 0.688166 Se\n0.311834 0.149369 0.500000 Se\n0.850631 0.500000 0.311834 Se\n0.688166 0.850631 0.500000 Se\n0.500000 0.311834 0.149369 Se\n0.500000 0.688166 0.850631 Se\n0.649369 0.811834 -0.000000 Se\n0.000000 0.649369 0.188166 Se\n0.811834 -0.000000 0.350631 Se\n0.350631 0.188166 -0.000000 Se\n0.000000 0.350631 0.811834 Se\n0.188166 0.000000 0.649369 Se\n0.649369 0.188166 -0.000000 Se\n0.811834 0.000000 0.649369 Se\n0.350631 0.811834 -0.000000 Se\n0.188166 -0.000000 0.350631 Se\n0.000000 0.649369 0.811834 Se\n0.000000 0.350631 0.188166 Se\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 1.99706725213226,
"density_atomic": 0.012105873220365684,
"volume": 5947.526352652906,
"volume_molar": 49.74561231872945,
"formula_full": "Ce24 Se48",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -411.42777371,
"energy_per_atom": -5.714274634861111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -388.77177371,
"band_gap": 0.952,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.75e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.186000Z",
"spacegroup": 223
}
]
}