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{
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{
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{
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.879381 5.846976 0.000000\n-2.879381 5.846976 0.000000\n0.000000 5.828691 8.520459\nLi Mn Co O\n9 2 5 16\ndirect\n0.250974 0.755255 0.739796 Li\n0.244745 0.749026 0.260204 Li\n0.753100 0.753100 0.495113 Li\n0.748894 0.748894 0.998847 Li\n0.251106 0.251106 0.001153 Li\n0.246900 0.246900 0.504887 Li\n0.755255 0.250974 0.739796 Li\n0.749026 0.244745 0.260204 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.510090 0.006346 0.738291 Co\n0.489910 0.993654 0.261709 Co\n0.993654 0.489910 0.261709 Co\n0.006346 0.510090 0.738291 Co\n0.500000 0.500000 0.500000 Co\n0.138905 0.633386 0.000062 O\n0.149503 0.613337 0.506169 O\n0.619960 0.619960 0.768230 O\n0.616493 0.616493 0.271960 O\n0.141236 0.141236 0.242602 O\n0.140155 0.140155 0.744091 O\n0.633386 0.138905 0.000062 O\n0.613337 0.149503 0.506169 O\n0.386663 0.850497 0.493831 O\n0.366614 0.861095 0.999938 O\n0.859845 0.859845 0.255909 O\n0.858764 0.858764 0.757398 O\n0.383507 0.383507 0.728040 O\n0.380040 0.380040 0.231770 O\n0.850497 0.386663 0.493831 O\n0.861095 0.366614 0.999938 O\n",
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"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1847049464138415,
"density_atomic": 0.11153894847538123,
"volume": 286.89529924215674,
"volume_molar": 5.399137110683091,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
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"energy_uncorrected": -185.89979628,
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"total_magnetization": 8.0001697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.019000Z",
"spacegroup": 12
},
{
"id": "mp-1096407",
"created_at": "2022-09-04T14:41:04.802791Z",
"structure_string": "Al1 Ni1 Pt2\n1.0\n-4.591137 5.136774 7.318488\n4.591137 -5.136774 7.318488\n4.591137 5.136774 -7.318488\nAl Ni Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Ni\n0.000000 0.245925 0.245925 Pt\n0.000000 0.754075 0.754075 Pt\n",
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],
"chemical_system": "Al-Ni-Pt",
"density": 1.1445128125799293,
"density_atomic": 0.005793859025534948,
"volume": 690.3861454638482,
"volume_molar": 103.94006366842822,
"formula_full": "Al1 Ni1 Pt2",
"formula_reduced": "AlNiPt2",
"formula_anonymous": "ABC2",
"energy": -13.43223171,
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"formation_energy": null,
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"energy_uncorrected": -13.43223171,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.0041984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.761000Z",
"spacegroup": 71
},
{
"id": "mp-1207382",
"created_at": "2022-09-04T14:41:04.803487Z",
"structure_string": "Zr4 Si4 As4\n1.0\n3.593225 0.000000 0.000000\n0.000000 6.528980 0.000000\n0.000000 0.000000 9.363992\nZr Si As\n4 4 4\ndirect\n0.250000 0.727338 0.837012 Zr\n0.750000 0.272662 0.162988 Zr\n0.750000 0.772662 0.337012 Zr\n0.250000 0.227338 0.662988 Zr\n0.250000 0.616611 0.540072 Si\n0.750000 0.383389 0.459928 Si\n0.750000 0.883389 0.040072 Si\n0.250000 0.116611 0.959928 Si\n0.250000 0.614126 0.139218 As\n0.750000 0.385874 0.860782 As\n0.750000 0.885874 0.639218 As\n0.250000 0.114126 0.360782 As\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "As-Si-Zr",
"density": 5.872689961899841,
"density_atomic": 0.054624875629013595,
"volume": 219.6801340381687,
"volume_molar": 11.024539077945994,
"formula_full": "Zr4 Si4 As4",
"formula_reduced": "ZrSiAs",
"formula_anonymous": "ABC",
"energy": -82.93182139,
"energy_per_atom": -6.910985115833333,
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"updated_at": "2021-11-28T01:35:13.592000Z",
"spacegroup": 62
}
]
}