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{
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{
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{
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"structure_string": "Na1 Li1 O3\n1.0\n3.837825 0.000000 0.000000\n0.000000 3.837825 0.000000\n0.000000 0.000000 3.837825\nNa Li O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:42:14.811042Z",
"structure_string": "Sr2 Ca6 Mn4 O16\n1.0\n-3.775593 3.775582 0.000007\n-3.775601 -3.775589 0.000015\n-3.775634 -0.000018 12.096583\nSr Ca Mn O\n2 6 4 16\ndirect\n0.427006 0.927003 0.145999 Sr\n0.927005 0.427002 0.146001 Sr\n0.176778 0.176780 0.646432 Ca\n0.676780 0.676777 0.646430 Ca\n0.320246 0.320247 0.359493 Ca\n0.820245 0.820245 0.359496 Ca\n0.073497 0.573499 0.852987 Ca\n0.573500 0.073496 0.852985 Ca\n0.002521 0.002513 0.995001 Mn\n0.247970 0.747981 0.504019 Mn\n0.502519 0.502513 0.995002 Mn\n0.747971 0.247977 0.504020 Mn\n0.327908 0.827912 0.344211 O\n0.827901 0.327907 0.344212 O\n0.082816 0.082816 0.834451 O\n0.582816 0.582819 0.834450 O\n0.419249 0.419245 0.161454 O\n0.919247 0.919244 0.161457 O\n0.167592 0.667596 0.664717 O\n0.667596 0.167596 0.664716 O\n0.498551 0.998548 0.502896 O\n0.998554 0.498550 0.502894 O\n0.998557 0.998558 0.502896 O\n0.498558 0.498560 0.502898 O\n0.753654 0.753654 0.992720 O\n0.253657 0.253655 0.992721 O\n0.253656 0.753654 0.992720 O\n0.753652 0.253653 0.992721 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.292241181865616,
"density_atomic": 0.08118873581257785,
"volume": 344.87542785045076,
"volume_molar": 7.41745846850228,
"formula_full": "Sr2 Ca6 Mn4 O16",
"formula_reduced": "SrCa3Mn2O8",
"formula_anonymous": "AB2C3D8",
"energy": -207.40581318,
"energy_per_atom": -7.407350470714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.74181318,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.346000Z",
"spacegroup": 99
},
{
"id": "mp-735715",
"created_at": "2022-09-04T14:42:14.829202Z",
"structure_string": "Yb4 V16 O32\n1.0\n9.171252 0.000000 0.000000\n0.000000 5.877405 0.000000\n0.000000 2.864881 10.793255\nYb V O\n4 16 32\ndirect\n0.743422 0.795474 0.156871 Yb\n0.256578 0.204526 0.843129 Yb\n0.243422 0.204526 0.343129 Yb\n0.756578 0.795474 0.656871 Yb\n0.073691 0.816940 0.117640 V\n0.926309 0.183060 0.882360 V\n0.573691 0.183060 0.382360 V\n0.426309 0.816940 0.617640 V\n0.090858 0.572277 0.601140 V\n0.909142 0.427723 0.398860 V\n0.590858 0.427723 0.898860 V\n0.409142 0.572277 0.101140 V\n0.047474 0.315245 0.111688 V\n0.952526 0.684755 0.888312 V\n0.547474 0.684755 0.388312 V\n0.452526 0.315245 0.611688 V\n0.079328 0.078894 0.603615 V\n0.920672 0.921106 0.396385 V\n0.579328 0.921106 0.896385 V\n0.420672 0.078894 0.103615 V\n0.299892 0.526448 0.653259 O\n0.700108 0.473552 0.346741 O\n0.799892 0.473552 0.846741 O\n0.200108 0.526448 0.153259 O\n0.389152 0.371146 0.977966 O\n0.610848 0.628854 0.022034 O\n0.889152 0.628854 0.522034 O\n0.110848 0.371146 0.477966 O\n0.964934 0.744747 0.278097 O\n0.035066 0.255253 0.721903 O\n0.464934 0.255253 0.221903 O\n0.535066 0.744747 0.778097 O\n0.078961 0.410276 0.928926 O\n0.921039 0.589724 0.071074 O\n0.578961 0.589724 0.571074 O\n0.421039 0.410276 0.428926 O\n0.291863 0.068898 0.648864 O\n0.708137 0.931102 0.351136 O\n0.791863 0.931102 0.851136 O\n0.208137 0.068898 0.148864 O\n0.381704 0.898144 0.979617 O\n0.618296 0.101856 0.020383 O\n0.881704 0.101856 0.520383 O\n0.118296 0.898144 0.479617 O\n0.982205 0.222957 0.286684 O\n0.017795 0.777043 0.713316 O\n0.482205 0.777043 0.213316 O\n0.517795 0.222957 0.786684 O\n0.080109 0.908472 0.928863 O\n0.919891 0.091528 0.071137 O\n0.580109 0.091528 0.571137 O\n0.419891 0.908472 0.428863 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Yb",
"V",
"O"
],
"chemical_system": "O-V-Yb",
"density": 5.763187972313952,
"density_atomic": 0.08937924071870225,
"volume": 581.7905766693228,
"volume_molar": 6.7377398952773735,
"formula_full": "Yb4 V16 O32",
"formula_reduced": "YbV4O8",
"formula_anonymous": "AB4C8",
"energy": -453.41648489,
"energy_per_atom": -8.719547786346153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -404.23248489,
"band_gap": 0.8961000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.000168,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.232000Z",
"spacegroup": 14
}
]
}