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"updated_at": "2021-11-28T01:35:50.363000Z",
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{
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"created_at": "2022-09-04T14:45:58.524103Z",
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{
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{
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{
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"created_at": "2022-09-04T14:47:40.425057Z",
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Si\n0.828453 0.343034 0.924174 Si\n0.328453 0.156966 0.924174 Si\n0.828453 0.843034 0.575826 Si\n0.671547 0.343034 0.424174 Si\n0.171547 0.656966 0.075826 Si\n0.025569 0.660265 0.639013 O\n0.525569 0.339735 0.860987 O\n0.974431 0.839735 0.139013 O\n0.474431 0.160265 0.360987 O\n0.974431 0.339735 0.360987 O\n0.474431 0.660265 0.139013 O\n0.025569 0.160265 0.860987 O\n0.525569 0.839735 0.639013 O\n0.413789 0.907580 0.503450 O\n0.913789 0.092420 0.996550 O\n0.586211 0.592420 0.003450 O\n0.086211 0.407580 0.496550 O\n0.586211 0.092420 0.496550 O\n0.086211 0.907580 0.003450 O\n0.413789 0.407580 0.996550 O\n0.913789 0.592420 0.503450 O\n0.115110 0.986221 0.835499 O\n0.615110 0.013779 0.664501 O\n0.884890 0.513779 0.335499 O\n0.384890 0.486221 0.164501 O\n0.884890 0.013779 0.164501 O\n0.384890 0.986221 0.335499 O\n0.115110 0.486221 0.664501 O\n0.615110 0.513779 0.835499 O\n0.765287 0.113276 0.579907 O\n0.265287 0.886724 0.920093 O\n0.234713 0.386724 0.079907 O\n0.734713 0.613276 0.420093 O\n0.234713 0.886724 0.420093 O\n0.734713 0.113276 0.079907 O\n0.765287 0.613276 0.920093 O\n0.265287 0.386724 0.579907 O\n0.841650 0.866871 0.275903 O\n0.341650 0.133129 0.224097 O\n0.158350 0.633129 0.775903 O\n0.658350 0.366871 0.724097 O\n0.158350 0.133129 0.724097 O\n0.658350 0.866871 0.775903 O\n0.841650 0.366871 0.224097 O\n0.341650 0.633129 0.275903 O\n0.152824 0.266668 0.384208 O\n0.652824 0.733332 0.115792 O\n0.847176 0.233332 0.884208 O\n0.347176 0.766668 0.615792 O\n0.847176 0.733332 0.615792 O\n0.347176 0.266668 0.884208 O\n0.152824 0.766668 0.115792 O\n0.652824 0.233332 0.384208 O\n0.515487 0.148488 0.125972 O\n0.015487 0.851512 0.374028 O\n0.484513 0.351512 0.625973 O\n0.984513 0.648488 0.874027 O\n0.484513 0.851512 0.874027 O\n0.984513 0.148488 0.625973 O\n0.515487 0.648488 0.374028 O\n0.015487 0.351512 0.125972 O\n0.837190 0.345721 0.041743 O\n0.337190 0.654279 0.458257 O\n0.162810 0.154279 0.541743 O\n0.662810 0.845721 0.958257 O\n0.162810 0.654279 0.958257 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O\n0.601655 0.198960 0.653191 O\n0.101655 0.801040 0.846809 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Rb",
"Mn",
"Si",
"O"
],
"chemical_system": "Mn-O-Rb-Si",
"density": 2.808244764642186,
"density_atomic": 0.06058330174815928,
"volume": 2640.991748272639,
"volume_molar": 9.9402650338102,
"formula_full": "Rb16 Mn8 Si40 O96",
"formula_reduced": "Rb2MnSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1263.29743287,
"energy_per_atom": -7.8956089554375,
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"formation_energy": null,
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"energy_uncorrected": -1184.00143287,
"band_gap": 3.1643,
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"total_magnetization": 39.9999983,
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"updated_at": "2021-11-28T01:38:15.105000Z",
"spacegroup": 61
},
{
"id": "mp-24198",
"created_at": "2022-09-04T14:47:21.474868Z",
"structure_string": "Cr8 Hg8 H144 N48 Cl40\n1.0\n14.120443 -0.000000 8.152441\n4.706814 13.312881 8.152441\n0.000000 0.000000 16.304883\nH N Cl Cr Hg\n144 48 40 8 8\ndirect\n0.997433 0.927359 0.187090 H\n0.572641 0.312910 0.111882 H\n0.111882 0.502567 0.572641 H\n0.572641 0.111882 0.502567 H\n0.312910 0.502567 0.111882 H\n0.312910 0.111882 0.572641 H\n0.111882 0.312910 0.502567 H\n0.187090 0.997433 0.927359 H\n0.927359 0.187090 0.997433 H\n0.388118 0.997433 0.187090 H\n0.927359 0.388118 0.187090 H\n0.388118 0.927359 0.997433 H\n0.187090 0.927359 0.388118 H\n0.997433 0.187090 0.388118 H\n0.997433 0.388118 0.927359 H\n0.111882 0.572641 0.312910 H\n0.502567 0.111882 0.312910 H\n0.502567 0.572641 0.111882 H\n0.572641 0.502567 0.312910 H\n0.312910 0.572641 0.502567 H\n0.502567 0.312910 0.572641 H\n0.187090 0.388118 0.997433 H\n0.388118 0.187090 0.927359 H\n0.927359 0.997433 0.388118 H\n0.002567 0.072641 0.812910 H\n0.427359 0.687090 0.888118 H\n0.888118 0.497433 0.427359 H\n0.427359 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Cl\n0.313018 0.313018 0.560946 Cl\n0.560946 0.313018 0.313018 Cl\n0.313018 0.560946 0.313018 Cl\n0.939054 0.186982 0.186982 Cl\n0.186982 0.939054 0.186982 Cl\n0.186982 0.186982 0.939054 Cl\n0.313018 0.313018 0.313018 Cl\n0.813018 0.813018 0.813018 Cl\n0.686982 0.686982 0.439054 Cl\n0.439054 0.686982 0.686982 Cl\n0.686982 0.439054 0.686982 Cl\n0.060946 0.813018 0.813018 Cl\n0.813018 0.060946 0.813018 Cl\n0.813018 0.813018 0.060946 Cl\n0.686982 0.686982 0.686982 Cl\n0.250000 0.419383 0.080617 Cl\n0.080617 0.419383 0.750000 Cl\n0.750000 0.250000 0.080617 Cl\n0.080617 0.750000 0.250000 Cl\n0.419383 0.250000 0.750000 Cl\n0.419383 0.750000 0.080617 Cl\n0.750000 0.419383 0.250000 Cl\n0.080617 0.250000 0.419383 Cl\n0.419383 0.080617 0.250000 Cl\n0.250000 0.080617 0.750000 Cl\n0.250000 0.750000 0.419383 Cl\n0.750000 0.080617 0.419383 Cl\n0.750000 0.580617 0.919383 Cl\n0.919383 0.580617 0.250000 Cl\n0.250000 0.750000 0.919383 Cl\n0.919383 0.250000 0.750000 Cl\n0.580617 0.750000 0.250000 Cl\n0.580617 0.250000 0.919383 Cl\n0.250000 0.580617 0.750000 Cl\n0.919383 0.750000 0.580617 Cl\n0.580617 0.919383 0.750000 Cl\n0.750000 0.919383 0.250000 Cl\n0.750000 0.250000 0.580617 Cl\n0.250000 0.919383 0.580617 Cl\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.250000 0.250000 0.250000 Hg\n0.250000 0.250000 0.750000 Hg\n0.750000 0.250000 0.250000 Hg\n0.250000 0.750000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n0.750000 0.750000 0.250000 Hg\n0.250000 0.750000 0.750000 Hg\n0.750000 0.250000 0.750000 Hg\n",
"nsites": 248,
"nelements": 5,
"elements": [
"H",
"N",
"Cl",
"Cr",
"Hg"
],
"chemical_system": "Cl-Cr-H-Hg-N",
"density": 2.305900653181307,
"density_atomic": 0.08091212776159619,
"volume": 3065.0534952030976,
"volume_molar": 7.442815961710902,
"formula_full": "Cr8 Hg8 H144 N48 Cl40",
"formula_reduced": "CrHgH18N6Cl5",
"formula_anonymous": "ABC5D6E18",
"energy": -1226.03622768,
"energy_per_atom": -4.943694466451612,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1184.14822768,
"band_gap": 2.6626000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 23.9999997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.628000Z",
"spacegroup": 228
},
{
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"created_at": "2022-09-04T14:48:17.728450Z",
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"updated_at": "2021-11-28T01:38:36.143000Z",
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},
{
"id": "mp-15126",
"created_at": "2022-09-04T14:46:54.927834Z",
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},
{
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}
]
}