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{
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{
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"formula_full": "Sr1 Ca1 Zr1 V1 O6",
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{
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"structure_string": "Na1 Sr1 Dy1 W1 O6\n1.0\n0.000000 -4.167524 -4.167524\n4.167524 -0.000000 -4.167524\n4.167524 -4.167524 -0.000000\nNa Sr Dy W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n-0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 W\n0.733577 0.266423 0.266423 O\n0.266423 0.733577 0.733577 O\n0.733577 0.266423 0.733577 O\n0.266423 0.733577 0.266423 O\n0.733577 0.733577 0.266423 O\n0.266423 0.266423 0.733577 O\n",
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{
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"formula_full": "Ba2 Sr2 Eu2 W2 O12",
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{
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"structure_string": "Na1 La1 V1 Sb1 O6\n1.0\n0.000000 -4.002709 -4.002709\n4.002709 0.000000 -4.002709\n4.002709 -4.002709 -0.000000\nNa La V Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Sb\n0.751423 0.248577 0.248577 O\n0.248577 0.751423 0.751423 O\n0.751423 0.248577 0.751423 O\n0.248577 0.751423 0.248577 O\n0.751423 0.751423 0.248577 O\n0.248577 0.248577 0.751423 O\n",
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"formula_full": "Na1 La1 V1 Sb1 O6",
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{
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"structure_string": "Na1 Ca1 Tb1 Se1 O6\n1.0\n-0.000000 -4.007903 -4.007903\n4.007903 -0.000000 -4.007903\n4.007903 -4.007903 0.000000\nNa Ca Tb Se O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Tb\n-0.000000 -0.000000 -0.000000 Se\n0.774005 0.225995 0.225995 O\n0.225995 0.774005 0.774005 O\n0.774005 0.225995 0.774005 O\n0.225995 0.774005 0.225995 O\n0.774005 0.774005 0.225995 O\n0.225995 0.225995 0.774005 O\n",
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"formula_full": "Na1 Ca1 Tb1 Se1 O6",
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{
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"structure_string": "Sr2 La2 Mn2 Sn2 O12\n1.0\n-5.714946 0.000013 0.000207\n0.000208 -0.002167 -5.732302\n0.000019 -8.082469 -0.002990\nSr La Mn Sn O\n2 2 2 2 12\ndirect\n0.476690 0.496429 0.749493 Sr\n0.023313 0.996437 0.249492 Sr\n0.962054 0.009563 0.750626 La\n0.537937 0.509557 0.250609 La\n0.497573 0.999752 0.999259 Mn\n0.002431 0.499739 0.499263 Mn\n0.495902 0.000604 0.499382 Sn\n0.004098 0.500603 0.999380 Sn\n0.210530 0.200723 0.547641 O\n0.728198 0.283783 0.957008 O\n0.768574 0.790425 0.038959 O\n0.280389 0.696354 0.457225 O\n0.771804 0.783781 0.457007 O\n0.289462 0.700722 0.047643 O\n0.219590 0.196368 0.957220 O\n0.731446 0.290443 0.538959 O\n0.020614 0.590786 0.748516 O\n0.531515 0.931573 0.751882 O\n0.968489 0.431571 0.251902 O\n0.479391 0.090786 0.248533 O\n",
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{
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"structure_string": "La2 Mg2 Cr2 W2 O12\n1.0\n5.652789 0.000000 0.000000\n0.000000 5.456142 0.000000\n0.000000 5.294038 7.819109\nLa Mg Cr W O\n2 2 2 2 12\ndirect\n0.292021 0.766854 0.246052 La\n0.707979 0.766854 0.746052 La\n0.801596 0.224482 0.250244 Mg\n0.198404 0.224482 0.750244 Mg\n0.250428 0.999816 0.500659 Cr\n0.749572 0.999816 0.000659 Cr\n0.247021 0.500801 0.997692 W\n0.752979 0.500801 0.497692 W\n0.802039 0.338560 0.752247 O\n0.024267 0.142726 0.065214 O\n0.035080 0.771413 0.443807 O\n0.558359 0.253330 0.060553 O\n0.557229 0.887475 0.434384 O\n0.275929 0.614541 0.749148 O\n0.197961 0.338560 0.252247 O\n0.975733 0.142726 0.565214 O\n0.964920 0.771413 0.943807 O\n0.441641 0.253330 0.560553 O\n0.442771 0.887475 0.934384 O\n0.724071 0.614541 0.249148 O\n",
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"structure_string": "Sr2 Ca2 Nb2 Cr2 O12\n1.0\n-5.580322 -0.000020 0.002254\n0.001813 -0.000002 -7.914351\n-0.000021 -5.629143 -0.000002\nSr Ca Nb Cr O\n2 2 2 2 12\ndirect\n0.504141 0.249686 0.975761 Sr\n0.004130 0.749693 0.524276 Sr\n0.492947 0.751802 0.038905 Ca\n0.992924 0.251817 0.461113 Ca\n0.499966 0.499756 0.501044 Nb\n0.999951 0.999732 0.998870 Nb\n0.999995 0.500280 0.998441 Cr\n0.499992 0.000221 0.501471 Cr\n0.790433 0.460859 0.708341 O\n0.290433 0.960863 0.791677 O\n0.220453 0.529851 0.279526 O\n0.720467 0.029860 0.220493 O\n0.720861 0.467705 0.221462 O\n0.220857 0.967706 0.278554 O\n0.292953 0.540129 0.789527 O\n0.792954 0.040135 0.710495 O\n0.556807 0.749490 0.480465 O\n0.056818 0.249480 0.019564 O\n0.421456 0.250466 0.512100 O\n0.921459 0.750472 0.987916 O\n",
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{
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"structure_string": "Ba2 Ce2 Eu2 Sb2 O12\n1.0\n6.009017 -0.024855 -0.012296\n-0.029817 6.109496 -0.006693\n-0.023222 -0.014921 8.567985\nBa Ce Eu Sb O\n2 2 2 2 12\ndirect\n0.511296 0.539286 0.249470 Ba\n0.488704 0.460714 0.750530 Ba\n-0.000000 0.500000 -0.000000 Ce\n0.500000 -0.000000 0.500000 Ce\n0.988854 0.044986 0.251605 Eu\n0.011146 0.955014 0.748395 Eu\n0.500000 -0.000000 -0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.217160 0.193343 0.954501 O\n0.273429 0.705158 0.542533 O\n0.782840 0.806657 0.045499 O\n0.726571 0.294842 0.457467 O\n0.297981 0.725355 0.957419 O\n0.191060 0.214745 0.543916 O\n0.702019 0.274645 0.042581 O\n0.808940 0.785255 0.456084 O\n0.407982 0.989018 0.238041 O\n0.072782 0.475144 0.261807 O\n0.592018 0.010982 0.761959 O\n0.927218 0.524856 0.738193 O\n",
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"total_magnetization": 15.7690305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.475000Z",
"spacegroup": 2
},
{
"id": "mp-1516349",
"created_at": "2022-09-04T14:46:57.017716Z",
"structure_string": "Sr1 Eu1 Ni1 W1 O6\n1.0\n0.000000 -3.997779 -3.997779\n3.997779 0.000000 -3.997779\n3.997779 -3.997779 -0.000000\nSr Eu Ni W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 W\n0.743418 0.256582 0.256582 O\n0.256582 0.743418 0.743418 O\n0.743418 0.256582 0.743418 O\n0.256582 0.743418 0.256582 O\n0.743418 0.743418 0.256582 O\n0.256582 0.256582 0.743418 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Eu",
"Ni",
"W",
"O"
],
"chemical_system": "Eu-Ni-O-Sr-W",
"density": 7.512354803695072,
"density_atomic": 0.07825528136942593,
"volume": 127.78690236627232,
"volume_molar": 7.695507133340689,
"formula_full": "Sr1 Eu1 Ni1 W1 O6",
"formula_reduced": "SrEuNiWO6",
"formula_anonymous": "ABCDE6",
"energy": -85.79223318000001,
"energy_per_atom": -8.579223318,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.69123318,
"band_gap": 0.4733,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.629000Z",
"spacegroup": 216
}
]
}