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{
"id": "mp-1078441",
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{
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{
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"structure_string": "Li12 Ca24 Re8 N32 O6\n1.0\n-6.555976 6.555976 6.555976\n6.555976 -6.555976 6.555976\n6.555976 6.555976 -6.555976\nLi Ca Re N O\n12 24 8 32 6\ndirect\n0.276272 0.026272 0.250000 Li\n0.973728 0.723728 0.250000 Li\n0.750000 0.526272 0.776272 Li\n0.776272 0.750000 0.526272 Li\n0.250000 0.973728 0.723728 Li\n0.723728 0.250000 0.973728 Li\n0.223728 0.473728 0.750000 Li\n0.473728 0.750000 0.223728 Li\n0.026272 0.250000 0.276272 Li\n0.250000 0.276272 0.026272 Li\n0.750000 0.223728 0.473728 Li\n0.526272 0.776272 0.750000 Li\n0.037970 0.095226 0.708243 Ca\n0.057257 0.462030 0.170273 Ca\n0.791757 0.886983 0.329727 Ca\n0.613017 0.404774 0.442743 Ca\n0.404774 0.442743 0.613017 Ca\n0.095226 0.708243 0.037970 Ca\n0.462030 0.170273 0.057257 Ca\n0.329727 0.791757 0.886983 Ca\n0.708243 0.037970 0.095226 Ca\n0.170273 0.057257 0.462030 Ca\n0.886983 0.329727 0.791757 Ca\n0.962030 0.557257 0.670273 Ca\n0.386983 0.291757 0.829727 Ca\n0.442743 0.613017 0.404774 Ca\n0.537970 0.208243 0.595226 Ca\n0.904774 0.113017 0.942743 Ca\n0.942743 0.904774 0.113017 Ca\n0.113017 0.942743 0.904774 Ca\n0.829727 0.386983 0.291757 Ca\n0.557257 0.670273 0.962030 Ca\n0.208243 0.595226 0.537970 Ca\n0.595226 0.537970 0.208243 Ca\n0.670273 0.962030 0.557257 Ca\n0.291757 0.829727 0.386983 Ca\n0.278793 0.278793 0.278793 Re\n0.500000 0.000000 0.721207 Re\n0.000000 0.721207 0.500000 Re\n0.721207 0.500000 0.000000 Re\n0.000000 0.221207 0.500000 Re\n0.221207 0.500000 0.000000 Re\n0.500000 0.000000 0.221207 Re\n0.778793 0.778793 0.778793 Re\n0.820585 0.582551 0.456520 N\n0.543480 0.864065 0.126032 N\n0.238033 0.417449 0.373968 N\n0.320585 0.956520 0.082551 N\n0.956520 0.082551 0.320585 N\n0.082551 0.320585 0.956520 N\n0.738033 0.873968 0.917449 N\n0.043480 0.626032 0.364065 N\n0.761967 0.679415 0.135935 N\n0.373968 0.238033 0.417449 N\n0.582551 0.456520 0.820585 N\n0.917449 0.738033 0.873968 N\n0.626032 0.364065 0.043480 N\n0.135935 0.761967 0.679415 N\n0.873968 0.917449 0.738033 N\n0.364065 0.043480 0.626032 N\n0.679415 0.135935 0.761967 N\n0.126032 0.543480 0.864065 N\n0.179415 0.261967 0.635935 N\n0.261967 0.635935 0.179415 N\n0.615405 0.615405 0.615405 N\n0.500000 0.000000 0.384595 N\n0.384595 0.500000 0.000000 N\n0.000000 0.384595 0.500000 N\n0.884595 0.500000 0.000000 N\n0.000000 0.884595 0.500000 N\n0.500000 0.000000 0.884595 N\n0.115405 0.115405 0.115405 N\n0.456520 0.820585 0.582551 N\n0.864065 0.126032 0.543480 N\n0.417449 0.373968 0.238033 N\n0.635935 0.179415 0.261967 N\n0.625000 0.750000 0.375000 O\n0.875000 0.250000 0.125000 O\n0.750000 0.375000 0.625000 O\n0.250000 0.125000 0.875000 O\n0.125000 0.875000 0.250000 O\n0.375000 0.625000 0.750000 O\n",
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"formula_full": "Li12 Ca24 Re8 N32 O6",
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{
"id": "mp-764760",
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{
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"structure_string": "Li6 Co2 O4 F4\n1.0\n5.884110 0.000000 0.000000\n0.000000 5.032801 0.000000\n0.000000 1.563567 4.787536\nLi Co O F\n6 2 4 4\ndirect\n0.119138 0.250000 0.500000 Li\n0.637858 0.250000 0.500000 Li\n0.371661 0.250000 0.000000 Li\n0.362142 0.750000 0.500000 Li\n0.880862 0.750000 0.500000 Li\n0.628339 0.750000 0.000000 Li\n0.899568 0.250000 0.000000 Co\n0.100432 0.750000 0.000000 Co\n0.889424 0.012172 0.770054 O\n0.889424 0.487828 0.229946 O\n0.110576 0.512172 0.770054 O\n0.110576 0.987828 0.229946 O\n0.620537 0.002685 0.249262 F\n0.379463 0.502685 0.249262 F\n0.620537 0.497315 0.750738 F\n0.379463 0.997315 0.750738 F\n",
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{
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"structure_string": "Li4 V2 Ni2 O8\n1.0\n2.836464 -2.999623 4.200546\n0.239507 5.893770 0.013031\n-2.824508 3.013947 4.202748\nLi V Ni O\n4 2 2 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.999999 0.000000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.500002 0.000000 Ni\n0.500000 0.000001 0.000000 Ni\n0.229112 0.993295 0.776677 O\n0.229950 0.506754 0.264217 O\n0.770050 0.493245 0.735783 O\n0.770887 0.006705 0.223323 O\n0.230849 0.981778 0.252150 O\n0.766068 0.518531 0.250620 O\n0.233932 0.481469 0.749380 O\n0.769151 0.018221 0.747850 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-V",
"density": 4.258518088615555,
"density_atomic": 0.10941189238170501,
"volume": 146.2363884922202,
"volume_molar": 5.504100723338714,
"formula_full": "Li4 V2 Ni2 O8",
"formula_reduced": "Li2VNiO4",
"formula_anonymous": "ABC2D4",
"energy": -111.26847775,
"energy_per_atom": -6.954279859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.29047775,
"band_gap": 1.2391000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.555000Z",
"spacegroup": 74
},
{
"id": "mp-1517057",
"created_at": "2022-09-04T14:46:08.911519Z",
"structure_string": "K1 Sr1 Sm1 W1 O6\n1.0\n-0.000000 -4.247153 -4.247153\n4.247153 0.000000 -4.247153\n4.247153 -4.247153 0.000000\nK Sr Sm W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 W\n0.729975 0.270025 0.270025 O\n0.270025 0.729975 0.729975 O\n0.729975 0.270025 0.729975 O\n0.270025 0.729975 0.270025 O\n0.729975 0.729975 0.270025 O\n0.270025 0.270025 0.729975 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Sr",
"Sm",
"W",
"O"
],
"chemical_system": "K-O-Sm-Sr-W",
"density": 6.035511255503668,
"density_atomic": 0.0652643903128577,
"volume": 153.2229130167773,
"volume_molar": 9.227299498442694,
"formula_full": "K1 Sr1 Sm1 W1 O6",
"formula_reduced": "KSrSmWO6",
"formula_anonymous": "ABCDE6",
"energy": -79.08301753,
"energy_per_atom": -7.908301753000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -70.52301753,
"band_gap": 2.8665000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.758000Z",
"spacegroup": 216
}
]
}