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"structure_string": "Na6 La6 Ni6 W6 O36\n1.0\n16.823795 0.003859 -0.213214\n5.608401 5.587908 -0.076163\n0.091047 0.007533 7.901082\nNa La Ni W O\n6 6 6 6 36\ndirect\n0.325771 0.254725 0.999842 Na\n0.333294 0.758432 0.997100 Na\n0.664625 0.247156 0.002243 Na\n0.669841 0.751570 0.000851 Na\n0.001596 0.248477 0.496600 Na\n0.006180 0.741802 0.998552 Na\n0.994923 0.249054 0.994838 La\n0.001019 0.740994 0.500781 La\n0.334978 0.247180 0.498805 La\n0.330999 0.752972 0.500156 La\n0.664989 0.252888 0.498650 La\n0.665293 0.751686 0.502003 La\n0.165215 0.250737 0.248253 Ni\n0.167409 0.749139 0.749857 Ni\n0.500134 0.248616 0.244628 Ni\n0.499816 0.752355 0.755558 Ni\n0.833035 0.250310 0.249621 Ni\n0.833966 0.748850 0.751209 Ni\n0.166880 0.249623 0.756955 W\n0.167531 0.748278 0.240764 W\n0.500081 0.251151 0.764628 W\n0.499572 0.750569 0.236001 W\n0.832496 0.249160 0.757434 W\n0.833571 0.751171 0.240722 W\n0.169656 0.003229 0.710438 O\n0.005298 0.492837 0.709222 O\n0.190934 0.249369 0.506058 O\n0.138633 0.250572 0.992820 O\n0.164358 0.495515 0.773524 O\n0.994510 0.006743 0.795513 O\n0.339225 0.999797 0.227290 O\n0.169223 0.504495 0.221607 O\n0.191063 0.756735 0.008022 O\n0.142510 0.741728 0.490689 O\n0.339229 0.490102 0.692475 O\n0.500192 0.008424 0.696885 O\n0.329354 0.503326 0.303005 O\n0.171215 0.984117 0.293066 O\n0.526643 0.246210 0.504691 O\n0.471821 0.252412 0.990959 O\n0.495621 0.498141 0.775166 O\n0.327639 0.009698 0.777597 O\n0.673161 0.994563 0.216853 O\n0.502694 0.505215 0.225481 O\n0.525724 0.750813 0.009101 O\n0.474481 0.750525 0.495413 O\n0.834018 0.004946 0.696122 O\n0.670565 0.494006 0.700615 O\n0.502373 0.988745 0.303734 O\n0.661340 0.509818 0.304845 O\n0.856884 0.254540 0.513588 O\n0.807019 0.247635 0.989979 O\n0.831406 0.494265 0.797681 O\n0.660623 0.005695 0.776285 O\n0.005754 0.999068 0.207232 O\n0.839323 0.499716 0.207900 O\n0.864581 0.738981 0.008710 O\n0.803178 0.760599 0.490797 O\n0.994094 0.514926 0.295585 O\n0.832445 0.995599 0.305000 O\n",
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"elements": [
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],
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"density_atomic": 0.08078443001665556,
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"volume_molar": 7.454580986408394,
"formula_full": "Na6 La6 Ni6 W6 O36",
"formula_reduced": "NaLaNiWO6",
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"energy_uncorrected": -411.13206957,
"band_gap": 3.3392,
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"is_magnetic": true,
"total_magnetization": 12.0010282,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.909000Z",
"spacegroup": 1
},
{
"id": "mp-1520469",
"created_at": "2022-09-04T14:41:33.271419Z",
"structure_string": "Ba2 Eu2 Y2 W2 O12\n1.0\n5.936263 0.040006 0.006942\n0.041305 5.955510 -0.006595\n0.011570 -0.008285 8.475204\nBa Eu Y W O\n2 2 2 2 12\ndirect\n0.995773 0.020711 0.250566 Ba\n0.004227 0.979289 0.749434 Ba\n0.501044 0.532458 0.251538 Eu\n0.498956 0.467542 0.748462 Eu\n0.500000 -0.000000 -0.000000 Y\n-0.000000 0.500000 0.500000 Y\n-0.000000 0.500000 -0.000000 W\n0.500000 -0.000000 0.500000 W\n0.206649 0.241101 0.966647 O\n0.301453 0.725414 0.538821 O\n0.793351 0.758899 0.033353 O\n0.698547 0.274586 0.461179 O\n0.271637 0.701362 0.961209 O\n0.240546 0.208929 0.528044 O\n0.728363 0.298638 0.038791 O\n0.759454 0.791071 0.471956 O\n0.448017 0.971134 0.262135 O\n0.080800 0.500143 0.236997 O\n0.551983 0.028866 0.737865 O\n0.919200 0.499857 0.763003 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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],
"chemical_system": "Ba-Eu-O-W-Y",
"density": 7.294006577157787,
"density_atomic": 0.06675275805164818,
"volume": 299.61308841389786,
"volume_molar": 9.02156095983409,
"formula_full": "Ba2 Eu2 Y2 W2 O12",
"formula_reduced": "BaEuYWO6",
"formula_anonymous": "ABCDE6",
"energy": -184.9447512,
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"energy_uncorrected": -167.8247512,
"band_gap": 0.1494999999999997,
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"updated_at": "2021-11-28T01:35:30.305000Z",
"spacegroup": 2
}
]
}