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"id": "mp-1173168",
"created_at": "2022-09-04T14:41:56.491064Z",
"structure_string": "Sr5 La5 Ta5 Ni5 O30\n1.0\n2.833018 14.820955 0.000000\n-2.833018 14.820955 0.000000\n0.000000 2.162206 7.716071\nSr La Ta Ni O\n5 5 5 5 30\ndirect\n0.501987 0.501987 0.256712 Sr\n0.899142 0.899142 0.840949 Sr\n0.303704 0.303704 0.449076 Sr\n0.895379 0.895379 0.361521 Sr\n0.503188 0.503188 0.740956 Sr\n0.697728 0.697728 0.045128 La\n0.299400 0.299400 0.945329 La\n0.105569 0.105569 0.656702 La\n0.691156 0.691156 0.576343 La\n0.099822 0.099822 0.147986 La\n0.999989 0.999989 0.002952 Ta\n0.999747 0.999747 0.499855 Ta\n0.397613 0.397613 0.105264 Ta\n0.799480 0.799480 0.700425 Ta\n0.202274 0.202274 0.302891 Ta\n0.400954 0.400954 0.599532 Ni\n0.798828 0.798828 0.198416 Ni\n0.200482 0.200482 0.801550 Ni\n0.600195 0.600195 0.400359 Ni\n0.599754 0.599754 0.900375 Ni\n0.706593 0.199352 0.580206 O\n0.984030 0.984030 0.262393 O\n0.015706 0.015706 0.734977 O\n0.199352 0.706593 0.580206 O\n0.199928 0.701561 0.009214 O\n0.104988 0.597159 0.182821 O\n0.384903 0.384903 0.871412 O\n0.413590 0.413590 0.326803 O\n0.701561 0.199928 0.009214 O\n0.597159 0.104988 0.182821 O\n0.599548 0.095357 0.620696 O\n0.504223 0.996303 0.803544 O\n0.781231 0.781231 0.478398 O\n0.813906 0.813906 0.930567 O\n0.095357 0.599548 0.620696 O\n0.996303 0.504223 0.803544 O\n0.909229 0.396556 0.397654 O\n0.005054 0.492784 0.192306 O\n0.180957 0.180957 0.079219 O\n0.218047 0.218047 0.523059 O\n0.492784 0.005054 0.192306 O\n0.396556 0.909229 0.397654 O\n0.395238 0.905675 0.799894 O\n0.285550 0.810832 0.994839 O\n0.586738 0.586738 0.662168 O\n0.618555 0.618555 0.132570 O\n0.905675 0.395238 0.799894 O\n0.810832 0.285550 0.994839 O\n0.814903 0.285111 0.401883 O\n0.285111 0.814903 0.401883 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Sr",
"La",
"Ta",
"Ni",
"O"
],
"chemical_system": "La-Ni-O-Sr-Ta",
"density": 7.203270808180072,
"density_atomic": 0.0771646287278884,
"volume": 647.9652766336616,
"volume_molar": 7.804276206960498,
"formula_full": "Sr5 La5 Ta5 Ni5 O30",
"formula_reduced": "SrLaTaNiO6",
"formula_anonymous": "ABCDE6",
"energy": -425.97549105,
"energy_per_atom": -8.519509821,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.66049105,
"band_gap": 2.2954,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9994688,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.947000Z",
"spacegroup": 8
}
]
}