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{
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{
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{
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"structure_string": "Sr4 Cu2 Si4 O14\n1.0\n8.206475 0.000000 0.000000\n0.000000 8.206475 0.000000\n0.000000 0.000000 5.111436\nSr Cu Si O\n4 2 4 14\ndirect\n0.666534 0.166534 0.991154 Sr\n0.833466 0.666534 0.008846 Sr\n0.166534 0.333466 0.008846 Sr\n0.333466 0.833466 0.991154 Sr\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.863777 0.363777 0.536529 Si\n0.636223 0.863777 0.463471 Si\n0.363777 0.136223 0.463471 Si\n0.136223 0.636223 0.536529 Si\n0.693260 0.418522 0.679605 O\n0.306740 0.581478 0.679605 O\n0.418522 0.306740 0.320395 O\n0.581478 0.693260 0.320395 O\n0.918522 0.193260 0.679605 O\n0.806740 0.918522 0.320395 O\n0.193260 0.081478 0.320395 O\n0.081478 0.806740 0.679605 O\n0.864999 0.364999 0.220503 O\n0.635001 0.864999 0.779497 O\n0.000000 0.500000 0.652542 O\n0.500000 0.000000 0.347458 O\n0.135001 0.635001 0.220503 O\n0.364999 0.135001 0.779497 O\n",
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{
"id": "mp-652961",
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"structure_string": "La6 Ga2 Ge10 O32\n1.0\n-4.888958 0.000000 0.000000\n-0.005554 -8.213026 0.000000\n1.183606 0.205445 15.820488\nLa Ga Ge O\n6 2 10 32\ndirect\n0.022274 0.134707 0.249482 La\n0.026919 0.735811 0.454940 La\n0.973081 0.264189 0.545060 La\n0.021330 0.737675 0.035403 La\n0.977726 0.865293 0.750518 La\n0.978670 0.262325 0.964597 La\n0.506364 0.193325 0.743405 Ga\n0.493636 0.806675 0.256595 Ga\n0.520165 0.944408 0.911496 Ge\n0.009743 0.567382 0.243872 Ge\n0.484224 0.944135 0.585649 Ge\n0.478615 0.437867 0.126080 Ge\n0.552997 0.433273 0.361343 Ge\n0.990257 0.432618 0.756128 Ge\n0.515776 0.055865 0.414351 Ge\n0.447003 0.566727 0.638657 Ge\n0.479835 0.055592 0.088504 Ge\n0.521385 0.562133 0.873920 Ge\n0.129013 0.918806 0.594668 O\n0.207165 0.720764 0.186481 O\n0.689940 0.065642 0.663677 O\n0.189122 0.282713 0.692501 O\n0.810878 0.717287 0.307499 O\n0.238356 0.523310 0.546412 O\n0.118749 0.062831 0.094750 O\n0.748460 0.521845 0.961941 O\n0.744902 0.584239 0.147172 O\n0.792835 0.279236 0.813519 O\n0.761644 0.476690 0.453588 O\n0.667974 0.251567 0.109719 O\n0.870987 0.081194 0.405332 O\n0.551082 0.854427 0.481635 O\n0.713908 0.417957 0.658219 O\n0.310060 0.934358 0.336323 O\n0.546489 0.864627 0.033266 O\n0.795776 0.393420 0.282600 O\n0.448918 0.145573 0.518365 O\n0.453511 0.135373 0.966734 O\n0.332026 0.748433 0.890281 O\n0.604361 0.992355 0.196681 O\n0.204224 0.606580 0.717400 O\n0.255098 0.415761 0.852828 O\n0.762502 0.607533 0.796596 O\n0.395639 0.007645 0.803319 O\n0.371312 0.244866 0.360746 O\n0.286092 0.582043 0.341781 O\n0.881251 0.937169 0.905250 O\n0.237498 0.392467 0.203404 O\n0.251540 0.478155 0.038059 O\n0.628688 0.755134 0.639254 O\n",
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"formula_full": "La6 Ga2 Ge10 O32",
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{
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"structure_string": "Mg1 Ru2 W1\n1.0\n0.000000 3.099897 3.099897\n3.099897 0.000000 3.099897\n3.099897 3.099897 0.000000\nMg Ru W\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n0.000000 0.000000 0.000000 W\n",
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{
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -21.22470064,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.007738,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.826000Z",
"spacegroup": 225
},
{
"id": "mp-759640",
"created_at": "2022-09-04T14:45:26.966470Z",
"structure_string": "Li4 Cu4 C4 O12\n1.0\n3.214614 0.000000 0.000000\n0.000000 4.809137 0.000000\n0.000000 0.961503 17.108748\nLi Cu C O\n4 4 4 12\ndirect\n0.202193 0.846059 0.082849 Li\n0.246574 0.190533 0.457418 Li\n0.797807 0.846059 0.582849 Li\n0.753426 0.190533 0.957418 Li\n0.060295 0.286809 0.277293 Cu\n0.559314 0.689564 0.234775 Cu\n0.939705 0.286809 0.777293 Cu\n0.440686 0.689564 0.734775 Cu\n0.717312 0.307434 0.122981 C\n0.186894 0.712287 0.382947 C\n0.282688 0.307434 0.622981 C\n0.813106 0.712287 0.882947 C\n0.596283 0.185260 0.062017 O\n0.910985 0.158401 0.177661 O\n0.651235 0.575733 0.129213 O\n0.121722 0.444748 0.375881 O\n0.344418 0.863287 0.323550 O\n0.099548 0.820398 0.447194 O\n0.403717 0.185260 0.562017 O\n0.089015 0.158401 0.677661 O\n0.348765 0.575733 0.629213 O\n0.878278 0.444748 0.875881 O\n0.655582 0.863287 0.823550 O\n0.900452 0.820398 0.947194 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Cu",
"C",
"O"
],
"chemical_system": "C-Cu-Li-O",
"density": 3.277115478787822,
"density_atomic": 0.09073963568290713,
"volume": 264.49301696415057,
"volume_molar": 6.6367257424799275,
"formula_full": "Li4 Cu4 C4 O12",
"formula_reduced": "LiCuCO3",
"formula_anonymous": "ABCD3",
"energy": -160.01259709,
"energy_per_atom": -6.667191545416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.76859709,
"band_gap": 1.5463,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.560000Z",
"spacegroup": 7
}
]
}