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{
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{
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{
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{
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"structure_string": "U4 Re7 Si6\n1.0\n-4.127401 4.127401 4.127401\n4.127401 -4.127401 4.127401\n4.127401 4.127401 -4.127401\nU Re Si\n4 7 6\ndirect\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.000000 0.500000 0.000000 U\n0.750000 0.250000 0.500000 Re\n0.500000 0.250000 0.750000 Re\n0.500000 0.750000 0.250000 Re\n0.250000 0.500000 0.750000 Re\n0.750000 0.500000 0.250000 Re\n0.250000 0.750000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.309586 0.309586 0.000000 Si\n0.000000 0.309586 0.309586 Si\n0.000000 0.690414 0.690414 Si\n0.690414 0.000000 0.690414 Si\n0.309586 0.000000 0.309586 Si\n0.690414 0.690414 0.000000 Si\n",
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"formula_full": "U4 Re7 Si6",
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{
"id": "mp-866669",
"created_at": "2022-09-04T14:39:24.332904Z",
"structure_string": "Sr34 Li12 Hg18\n1.0\n-8.333755 8.333755 8.333755\n8.333755 -8.333755 8.333755\n8.333755 8.333755 -8.333755\nSr Li Hg\n34 12 18\ndirect\n0.000000 0.000000 0.000000 Sr\n0.261073 0.448861 0.448861 Sr\n0.738927 0.187788 0.187788 Sr\n0.000000 0.500000 0.500000 Sr\n0.261073 0.812212 0.812212 Sr\n0.738927 0.551139 0.551139 Sr\n0.448861 0.261073 0.448861 Sr\n0.551139 0.551139 0.738927 Sr\n0.551139 0.812212 0.000000 Sr\n0.448861 0.000000 0.187788 Sr\n0.250000 0.500000 0.750000 Sr\n0.750000 0.250000 0.500000 Sr\n0.000000 0.187788 0.448861 Sr\n0.000000 0.551139 0.812212 Sr\n0.187788 0.738927 0.187788 Sr\n0.812212 0.551139 0.000000 Sr\n0.187788 0.000000 0.448861 Sr\n0.812212 0.812212 0.261073 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.250000 0.750000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.750000 0.250000 Sr\n0.812212 0.261073 0.812212 Sr\n0.187788 0.448861 0.000000 Sr\n0.187788 0.187788 0.738927 Sr\n0.812212 0.000000 0.551139 Sr\n0.000000 0.448861 0.187788 Sr\n0.000000 0.812212 0.551139 Sr\n0.250000 0.750000 0.500000 Sr\n0.750000 0.500000 0.250000 Sr\n0.551139 0.738927 0.551139 Sr\n0.551139 0.000000 0.812212 Sr\n0.448861 0.187788 0.000000 Sr\n0.448861 0.448861 0.261073 Sr\n0.704075 0.852038 0.852038 Li\n0.295925 0.147962 0.147962 Li\n0.852038 0.704075 0.852038 Li\n0.147962 0.852038 0.000000 Li\n0.147962 0.147962 0.295925 Li\n0.852038 0.000000 0.147962 Li\n0.000000 0.852038 0.147962 Li\n0.000000 0.147962 0.852038 Li\n0.147962 0.295925 0.147962 Li\n0.852038 0.147962 0.000000 Li\n0.147962 0.000000 0.852038 Li\n0.852038 0.852038 0.704075 Li\n0.000000 0.231166 0.231166 Hg\n0.409357 0.704678 0.704678 Hg\n0.590643 0.295322 0.295322 Hg\n0.000000 0.768834 0.768834 Hg\n0.231166 0.000000 0.231166 Hg\n0.768834 0.768834 0.000000 Hg\n0.704678 0.409357 0.704678 Hg\n0.295322 0.295322 0.590643 Hg\n0.704678 0.000000 0.295322 Hg\n0.295322 0.704678 0.000000 Hg\n0.000000 0.295322 0.704678 Hg\n0.000000 0.704678 0.295322 Hg\n0.295322 0.590643 0.295322 Hg\n0.704678 0.295322 0.000000 Hg\n0.295322 0.000000 0.704678 Hg\n0.704678 0.704678 0.409357 Hg\n0.768834 0.000000 0.768834 Hg\n0.231166 0.231166 0.000000 Hg\n",
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{
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"structure_string": "Ba1 La3 Co4 O12\n1.0\n-3.896198 3.896198 3.896198\n3.896198 -3.896198 3.896198\n3.896198 3.896198 -3.896198\nBa La Co O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 La\n0.500000 0.000000 0.500000 La\n0.000000 0.500000 0.500000 La\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.742942 0.000000 0.257058 O\n0.257058 0.514116 0.257058 O\n0.742942 0.485884 0.742942 O\n0.257058 0.000000 0.742942 O\n0.257058 0.257058 0.514116 O\n0.742942 0.742942 0.485884 O\n0.257058 0.742942 0.000000 O\n0.742942 0.257058 0.000000 O\n0.000000 0.742942 0.257058 O\n0.514116 0.257058 0.257058 O\n0.000000 0.257058 0.742942 O\n0.485884 0.742942 0.742942 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"La",
"Co",
"O"
],
"chemical_system": "Ba-Co-La-O",
"density": 6.89089066703041,
"density_atomic": 0.08453702244754789,
"volume": 236.58273524371245,
"volume_molar": 7.123672665117247,
"formula_full": "Ba1 La3 Co4 O12",
"formula_reduced": "BaLa3(CoO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -151.79041658,
"energy_per_atom": -7.589520829,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.99441658,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.8024993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.732000Z",
"spacegroup": 229
},
{
"id": "mp-95",
"created_at": "2022-09-04T14:39:34.815180Z",
"structure_string": "Sr1\n1.0\n-2.376775 2.376775 2.376775\n2.376775 -2.376775 2.376775\n2.376775 2.376775 -2.376775\nSr\n1\ndirect\n0.000000 0.000000 0.000000 Sr\n",
"nsites": 1,
"nelements": 1,
"elements": [
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],
"chemical_system": "Sr",
"density": 2.709119378588865,
"density_atomic": 0.01861983364430939,
"volume": 53.70617262768193,
"volume_molar": 32.34261312447596,
"formula_full": "Sr1",
"formula_reduced": "Sr",
"formula_anonymous": "A",
"energy": -1.67643704,
"energy_per_atom": -1.67643704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1.67643704,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001281,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.579000Z",
"spacegroup": 229
}
]
}