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{
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{
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{
"id": "mp-1235315",
"created_at": "2022-09-04T14:40:21.206147Z",
"structure_string": "Li1 Mn6 O5 F7\n1.0\n-4.675827 4.726146 3.074625\n0.142467 4.901394 -3.118035\n-4.938649 -0.186879 -3.188750\nLi Mn O F\n1 6 5 7\ndirect\n0.665500 0.338489 0.822592 Li\n0.846752 0.707168 0.630075 Mn\n0.679167 0.327782 0.326509 Mn\n0.330979 0.686194 0.644982 Mn\n0.161693 0.289655 0.340301 Mn\n0.510338 0.962852 0.053539 Mn\n0.003332 0.990214 0.007501 Mn\n0.627734 0.573233 0.530296 O\n0.967905 0.205615 0.239322 O\n0.714085 0.091020 0.114653 O\n0.045458 0.786265 0.767267 O\n0.325564 0.966333 0.375057 O\n0.656787 0.054738 0.672579 F\n0.363136 0.383356 0.936148 F\n0.297270 0.915977 0.911793 F\n0.371745 0.408755 0.414727 F\n0.665470 0.604816 0.996013 F\n0.978001 0.315837 0.699716 F\n0.029826 0.652117 0.287761 F\n",
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{
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{
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"created_at": "2022-09-04T14:40:21.221178Z",
"structure_string": "Sb8 I4 O10\n1.0\n5.298476 0.000000 0.000000\n0.000000 7.090313 0.000000\n0.000000 1.407347 13.900129\nSb I O\n8 4 10\ndirect\n0.607720 0.819856 0.295362 Sb\n0.107720 0.180144 0.204638 Sb\n0.392280 0.180144 0.704638 Sb\n0.892280 0.819856 0.795362 Sb\n0.721489 0.164281 0.452475 Sb\n0.221489 0.835719 0.047525 Sb\n0.278511 0.835719 0.547525 Sb\n0.778511 0.164281 0.952475 Sb\n0.703593 0.499827 0.118149 I\n0.203593 0.500173 0.381851 I\n0.296407 0.500173 0.881851 I\n0.796407 0.499827 0.618149 I\n0.504401 0.065542 0.581137 O\n0.004401 0.934458 0.918863 O\n0.495599 0.934458 0.418863 O\n0.995599 0.065542 0.081137 O\n0.826390 0.066866 0.289104 O\n0.326390 0.933134 0.210896 O\n0.173610 0.933134 0.710896 O\n0.673610 0.066866 0.789104 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:40:21.223233Z",
"structure_string": "Na1 Pr1 Cr4 O12\n1.0\n5.336434 0.000000 0.000000\n0.000000 5.336434 0.000000\n-0.000000 0.000000 7.571293\nNa Pr Cr O\n1 1 4 12\ndirect\n0.500000 0.500000 0.500000 Na\n-0.000000 0.000000 -0.000000 Pr\n-0.000000 0.500000 0.740979 Cr\n-0.000000 0.500000 0.259021 Cr\n0.500000 0.000000 0.740979 Cr\n0.500000 0.000000 0.259021 Cr\n0.245767 0.245767 0.754666 O\n0.245767 0.245767 0.245334 O\n0.754233 0.754233 0.245334 O\n0.754233 0.754233 0.754666 O\n0.754233 0.245767 0.754666 O\n0.754233 0.245767 0.245334 O\n0.245767 0.754233 0.245334 O\n0.245767 0.754233 0.754666 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 -0.000000 O\n",
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{
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{
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"id": "mp-1036266",
"created_at": "2022-09-04T14:40:21.229192Z",
"structure_string": "Mg14 Mn1 Ni1 O16\n1.0\n8.544996 0.000000 0.000000\n0.000000 8.544996 0.000000\n0.000000 0.000000 4.277875\nMg Mn Ni O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.252302 0.000000 0.500000 Mg\n0.747698 0.000000 0.500000 Mg\n0.251231 0.500000 0.500000 Mg\n0.748769 0.500000 0.500000 Mg\n0.000000 0.252302 0.500000 Mg\n0.500000 0.251231 0.500000 Mg\n0.000000 0.747698 0.500000 Mg\n0.500000 0.748769 0.500000 Mg\n0.251563 0.251563 0.000000 Mg\n0.748437 0.251563 0.000000 Mg\n0.251563 0.748437 0.000000 Mg\n0.748437 0.748437 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Ni\n0.000000 0.257668 0.000000 O\n0.500000 0.250545 0.000000 O\n0.000000 0.742332 0.000000 O\n0.500000 0.749455 0.000000 O\n0.249793 0.249793 0.500000 O\n0.750207 0.249793 0.500000 O\n0.249793 0.750207 0.500000 O\n0.750207 0.750207 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.257668 0.000000 0.000000 O\n0.742332 0.000000 0.000000 O\n0.250545 0.500000 0.000000 O\n0.749455 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Ni",
"O"
],
"chemical_system": "Mg-Mn-Ni-O",
"density": 3.773891994120812,
"density_atomic": 0.10244674410981154,
"volume": 312.3574133864084,
"volume_molar": 5.878313471382686,
"formula_full": "Mg14 Mn1 Ni1 O16",
"formula_reduced": "Mg14MnNiO16",
"formula_anonymous": "ABC14D16",
"energy": -208.22823576,
"energy_per_atom": -6.5071323675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.02723576,
"band_gap": 1.9753,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0032616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.860000Z",
"spacegroup": 123
}
]
}