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{
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{
"id": "mp-1519540",
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"structure_string": "Sr2 Mn2 Bi2 Sb2 O12\n1.0\n5.649666 0.000000 0.001254\n0.000000 5.949875 0.000000\n0.009993 0.000000 8.206320\nSr Mn Bi Sb O\n2 2 2 2 12\ndirect\n0.013216 0.791098 0.745039 Sr\n0.513216 0.208902 0.245039 Sr\n0.005088 0.240274 0.993319 Mn\n0.505088 0.759726 0.493319 Mn\n0.497914 0.312202 0.720483 Bi\n0.997914 0.687798 0.220483 Bi\n0.499441 0.757730 0.000457 Sb\n0.999441 0.242270 0.500457 Sb\n0.794905 0.943067 0.045628 O\n0.696181 0.428867 0.483670 O\n0.196181 0.571133 0.983670 O\n0.294905 0.056933 0.545628 O\n0.704847 0.489574 0.058351 O\n0.818220 0.960640 0.450692 O\n0.318220 0.039360 0.950692 O\n0.204847 0.510426 0.558351 O\n0.569237 0.705156 0.762735 O\n0.900951 0.211632 0.739626 O\n0.400951 0.788368 0.239626 O\n0.069237 0.294844 0.262735 O\n",
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{
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{
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"structure_string": "Sr1 La1 Ti1 Fe1 O6\n1.0\n-2.188150 2.188150 -8.863181\n2.188150 -2.188150 -8.863181\n-2.183872 -2.183872 -8.863181\nSr La Ti Fe O\n1 1 1 1 6\ndirect\n0.809263 0.309263 0.500000 Sr\n0.194535 0.694535 0.500000 La\n0.501688 0.001688 0.500000 Ti\n0.999545 0.499545 0.500000 Fe\n0.745393 0.745393 0.000000 O\n0.245393 0.245393 0.000000 O\n0.808322 0.308322 0.003984 O\n0.312306 0.812306 0.996016 O\n0.198555 0.185001 0.500000 O\n0.685001 0.698555 0.500000 O\n",
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"formula_full": "Sr1 La1 Ti1 Fe1 O6",
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{
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"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",
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"id": "mp-1520138",
"created_at": "2022-09-04T14:41:13.089313Z",
"structure_string": "Ba2 Nd2 Eu2 Bi2 O12\n1.0\n6.145043 0.002154 0.017437\n0.006483 6.295003 -0.016299\n0.030182 -0.018326 8.803011\nBa Nd Eu Bi O\n2 2 2 2 12\ndirect\n0.987524 0.043058 0.250012 Ba\n0.012476 0.956942 0.749988 Ba\n0.500000 0.000000 -0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.511742 0.551429 0.251373 Eu\n0.488258 0.448571 0.748627 Eu\n0.000000 0.500000 -0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.201355 0.221200 0.948182 O\n0.317958 0.701907 0.555097 O\n0.798645 0.778800 0.051818 O\n0.682042 0.298093 0.444903 O\n0.295132 0.685267 0.942583 O\n0.221037 0.205723 0.550749 O\n0.704868 0.314733 0.057417 O\n0.778963 0.794277 0.449251 O\n0.420160 0.950580 0.259121 O\n0.115989 0.482785 0.239348 O\n0.579840 0.049420 0.740879 O\n0.884011 0.517215 0.760652 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Nd",
"Eu",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Eu-Nd-O",
"density": 7.202611177726879,
"density_atomic": 0.058733328070677146,
"volume": 340.52216445035884,
"volume_molar": 10.253362031099645,
"formula_full": "Ba2 Nd2 Eu2 Bi2 O12",
"formula_reduced": "BaNdEuBiO6",
"formula_anonymous": "ABCDE6",
"energy": -156.59139828,
"energy_per_atom": -7.8295699139999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.34739828,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.7907559,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.331000Z",
"spacegroup": 2
}
]
}