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{
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{
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"formula_full": "Sr2 La2 Mn2 Sn2 O12",
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{
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"formula_full": "Na1 Eu1 Nb1 Sn1 O6",
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{
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"formula_full": "Ba1 Sr1 Pr1 Sn1 O6",
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{
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"structure_string": "Ca2 La2 Mn2 Ru2 O12\n1.0\n5.558990 0.000000 -0.025136\n0.000000 5.716248 0.000000\n0.011592 0.000000 7.921449\nCa La Mn Ru O\n2 2 2 2 12\ndirect\n0.484636 0.555665 0.250358 Ca\n0.984636 0.944335 0.750358 Ca\n0.011441 0.046832 0.250735 La\n0.511441 0.453168 0.750735 La\n0.000370 0.501610 0.499487 Mn\n0.500370 0.998390 0.999487 Mn\n0.000164 0.500753 0.000804 Ru\n0.500164 0.999247 0.500804 Ru\n0.093839 0.533439 0.759612 O\n0.196264 0.785322 0.052854 O\n0.216564 0.798612 0.449822 O\n0.288876 0.305935 0.050888 O\n0.309562 0.286828 0.445884 O\n0.398284 0.030477 0.739555 O\n0.593839 0.966561 0.259612 O\n0.696264 0.714678 0.552854 O\n0.716564 0.701388 0.949822 O\n0.788876 0.194065 0.550888 O\n0.809562 0.213172 0.945884 O\n0.898284 0.469523 0.239555 O\n",
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{
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"structure_string": "Na1 Sr1 La1 Fe1 O6\n1.0\n0.000000 -4.173878 -4.173878\n4.173878 -0.000000 -4.173878\n4.173878 -4.173878 0.000000\nNa Sr La Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 La\n0.000000 -0.000000 0.000000 Fe\n0.776188 0.223812 0.223812 O\n0.223812 0.776188 0.776188 O\n0.776188 0.223812 0.776188 O\n0.223812 0.776188 0.223812 O\n0.776188 0.776188 0.223812 O\n0.223812 0.223812 0.776188 O\n",
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{
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{
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{
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"id": "mp-1520996",
"created_at": "2022-09-04T14:45:15.835273Z",
"structure_string": "Ba2 Ca2 Eu2 W2 O12\n1.0\n5.932092 -0.013351 -0.022178\n-0.016602 5.957327 -0.037455\n-0.034978 -0.056140 8.391167\nBa Ca Eu W O\n2 2 2 2 12\ndirect\n0.503760 0.525356 0.250814 Ba\n0.496240 0.474644 0.749186 Ba\n-0.000000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.994026 0.040116 0.252517 Eu\n0.005974 0.959884 0.747483 Eu\n0.500000 0.000000 0.000000 W\n-0.000000 0.500000 0.500000 W\n0.239423 0.193852 0.954827 O\n0.260017 0.699927 0.528632 O\n0.760577 0.806148 0.045173 O\n0.739983 0.300073 0.471368 O\n0.302564 0.740622 0.961651 O\n0.187401 0.232560 0.541122 O\n0.697436 0.259378 0.038349 O\n0.812599 0.767440 0.458878 O\n0.414362 0.998037 0.226789 O\n0.058376 0.465177 0.271003 O\n0.585638 0.001963 0.773211 O\n0.941624 0.534823 0.728997 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Eu",
"W",
"O"
],
"chemical_system": "Ba-Ca-Eu-O-W",
"density": 6.823213689787903,
"density_atomic": 0.06744909564107882,
"volume": 296.51991342370667,
"volume_molar": 8.928423283902875,
"formula_full": "Ba2 Ca2 Eu2 W2 O12",
"formula_reduced": "BaCaEuWO6",
"formula_anonymous": "ABCDE6",
"energy": -173.82673486000002,
"energy_per_atom": -8.691336743,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.70673486,
"band_gap": 0.1995000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.194000Z",
"spacegroup": 2
}
]
}