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{
"id": "mp-1198461",
"created_at": "2022-09-04T14:47:05.709506Z",
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"nsites": 288,
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"elements": [
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],
"chemical_system": "F-Fe-Na-O-P",
"density": 2.925912225446141,
"density_atomic": 0.07954302636256073,
"volume": 3620.6819525231904,
"volume_molar": 7.5709223490577395,
"formula_full": "Na80 Fe16 P32 O128 F32",
"formula_reduced": "Na5FeP2(O4F)2",
"formula_anonymous": "AB2C2D5E8",
"energy": -1858.50830281,
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"updated_at": "2021-11-28T01:37:52.852000Z",
"spacegroup": 61
},
{
"id": "mp-33325",
"created_at": "2022-09-04T14:41:14.410984Z",
"structure_string": "Mg8 Fe16 O32\n1.0\n3.020107 5.228423 0.000000\n-3.020107 5.228423 0.000000\n0.000000 3.522219 19.701581\nMg Fe O\n8 16 32\ndirect\n0.846350 0.846350 0.969504 Mg\n0.376156 0.376156 0.875080 Mg\n0.596691 0.596691 0.718399 Mg\n0.125630 0.125630 0.624596 Mg\n0.874979 0.874979 0.375175 Mg\n0.999865 0.999865 0.500350 Mg\n0.625330 0.625330 0.125663 Mg\n0.749778 0.749778 0.250478 Mg\n0.377812 0.866492 0.875244 Fe\n0.250269 0.250269 0.746998 Fe\n0.866492 0.377812 0.875244 Fe\n0.347783 0.347783 0.467209 Fe\n0.125539 0.621814 0.624971 Fe\n0.902477 0.902477 0.780781 Fe\n0.097522 0.097522 0.218411 Fe\n0.621814 0.125539 0.624971 Fe\n0.874846 0.374847 0.375300 Fe\n0.651997 0.651997 0.532791 Fe\n0.374847 0.874846 0.375300 Fe\n0.120023 0.627000 0.125603 Fe\n0.627000 0.120023 0.125603 Fe\n0.402246 0.402246 0.282529 Fe\n0.499979 0.499979 0.997217 Fe\n0.152642 0.152642 0.030449 Fe\n0.679964 0.215372 0.936173 O\n0.564151 0.564151 0.819745 O\n0.215372 0.679964 0.936173 O\n0.676667 0.676667 0.935381 O\n0.070454 0.070454 0.814417 O\n0.429524 0.967705 0.685611 O\n0.543145 0.068482 0.813953 O\n0.313793 0.313793 0.566049 O\n0.967705 0.429524 0.685611 O\n0.187100 0.187100 0.932685 O\n0.425730 0.425730 0.684886 O\n0.068482 0.543145 0.813953 O\n0.185132 0.704909 0.434907 O\n0.818788 0.818788 0.565739 O\n0.296684 0.814328 0.565237 O\n0.063258 0.063258 0.317625 O\n0.704909 0.185132 0.434907 O\n0.937129 0.937129 0.682909 O\n0.180236 0.180236 0.434384 O\n0.814328 0.296684 0.565237 O\n0.569566 0.569566 0.315199 O\n0.935704 0.452424 0.185255 O\n0.046160 0.564722 0.314662 O\n0.813538 0.813538 0.071462 O\n0.452424 0.935704 0.185255 O\n0.686708 0.686708 0.432295 O\n0.931446 0.931446 0.184789 O\n0.564722 0.046160 0.314662 O\n0.321185 0.321185 0.063974 O\n0.792543 0.318820 0.063492 O\n0.436564 0.436564 0.182017 O\n0.318820 0.792543 0.063492 O\n",
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"elements": [
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],
"chemical_system": "Fe-Mg-O",
"density": 4.2700099823587765,
"density_atomic": 0.09000443425646379,
"volume": 622.1915671446852,
"volume_molar": 6.690937851839795,
"formula_full": "Mg8 Fe16 O32",
"formula_reduced": "Mg(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -422.24189134,
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"updated_at": "2021-11-28T01:35:16.889000Z",
"spacegroup": 8
},
{
"id": "mp-1247584",
"created_at": "2022-09-04T14:43:56.878417Z",
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"formula_full": "Sr4 Ca28 Ti8 Mn24 O92",
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{
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"structure_string": "Zn8 Fe16 O32\n1.0\n5.246077 0.000000 3.028824\n1.748693 4.946048 3.028824\n0.037545 0.026548 24.165562\nZn Fe O\n8 16 32\ndirect\n0.005701 0.005701 0.995724 Zn\n0.249887 0.249887 0.312584 Zn\n0.627516 0.627516 0.029363 Zn\n0.248106 0.248106 0.563920 Zn\n0.000352 0.000352 0.249736 Zn\n0.246793 0.246793 0.814905 Zn\n0.000253 0.000253 0.499811 Zn\n0.002400 0.002400 0.748200 Zn\n0.247592 0.247592 0.064306 Fe\n0.122678 0.625947 0.156357 Fe\n0.625947 0.122678 0.156357 Fe\n0.625947 0.625947 0.156357 Fe\n0.124446 0.624644 0.406567 Fe\n0.624644 0.124446 0.406567 Fe\n0.623956 0.623956 0.282033 Fe\n0.624644 0.624644 0.406567 Fe\n0.124544 0.624471 0.656629 Fe\n0.624471 0.124544 0.656629 Fe\n0.624378 0.624378 0.531716 Fe\n0.624471 0.624471 0.656629 Fe\n0.120974 0.626943 0.906285 Fe\n0.626943 0.120974 0.906285 Fe\n0.624400 0.624400 0.781700 Fe\n0.626943 0.626943 0.906285 Fe\n0.374564 0.374564 0.098746 O\n0.386944 0.386944 0.209792 O\n0.374564 0.855888 0.098746 O\n0.855888 0.374564 0.098746 O\n0.385391 0.385391 0.346350 O\n0.407099 0.863748 0.216351 O\n0.385391 0.843818 0.346350 O\n0.384949 0.384949 0.461288 O\n0.865673 0.865673 0.100745 O\n0.863748 0.407099 0.216351 O\n0.843818 0.385391 0.346350 O\n0.863748 0.863748 0.216351 O\n0.385754 0.385754 0.596304 O\n0.406808 0.864564 0.466016 O\n0.385754 0.843277 0.596304 O\n0.864564 0.406808 0.466016 O\n0.384487 0.384487 0.711635 O\n0.865028 0.865028 0.351229 O\n0.843277 0.385754 0.596304 O\n0.864564 0.864564 0.466016 O\n0.386861 0.386861 0.846292 O\n0.406820 0.865009 0.715790 O\n0.386861 0.841112 0.846292 O\n0.379415 0.379415 0.965439 O\n0.865009 0.406820 0.715790 O\n0.864703 0.864703 0.601473 O\n0.841112 0.386861 0.846292 O\n0.865009 0.865009 0.715790 O\n0.404923 0.871489 0.963025 O\n0.871489 0.404923 0.963025 O\n0.866310 0.866310 0.850267 O\n0.871489 0.871489 0.963025 O\n",
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{
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"structure_string": "Mn8 Fe12 Si12 O48\n1.0\n-5.949126 5.949126 5.949126\n5.949126 -5.949126 5.949126\n5.949126 5.949126 -5.949126\nMn Fe Si O\n8 12 12 48\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.125000 0.250000 0.375000 Fe\n0.750000 0.125000 0.375000 Fe\n0.250000 0.875000 0.625000 Fe\n0.375000 0.750000 0.125000 Fe\n0.875000 0.625000 0.250000 Fe\n0.750000 0.625000 0.875000 Fe\n0.625000 0.250000 0.875000 Fe\n0.875000 0.750000 0.625000 Fe\n0.125000 0.375000 0.750000 Fe\n0.625000 0.875000 0.750000 Fe\n0.375000 0.125000 0.250000 Fe\n0.250000 0.375000 0.125000 Fe\n0.875000 0.250000 0.125000 Si\n0.125000 0.750000 0.875000 Si\n0.750000 0.375000 0.625000 Si\n0.375000 0.625000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.875000 0.250000 Si\n0.375000 0.250000 0.625000 Si\n0.750000 0.875000 0.125000 Si\n0.410734 0.104233 0.623504 O\n0.519271 0.395767 0.806501 O\n0.104233 0.623504 0.410734 O\n0.895767 0.376496 0.589266 O\n0.287229 0.480729 0.376496 O\n0.589266 0.895767 0.376496 O\n0.212771 0.589266 0.193499 O\n0.019271 0.306501 0.895767 O\n0.480729 0.376496 0.287229 O\n0.693499 0.104233 0.980729 O\n0.376496 0.287229 0.480729 O\n0.123504 0.019271 0.212771 O\n0.212771 0.123504 0.019271 O\n0.876496 0.395767 0.089266 O\n0.287229 0.306501 0.910734 O\n0.410734 0.806501 0.787229 O\n0.395767 0.089266 0.876496 O\n0.306501 0.910734 0.287229 O\n0.712771 0.519271 0.623504 O\n0.895767 0.019271 0.306501 O\n0.623504 0.410734 0.104233 O\n0.910734 0.287229 0.306501 O\n0.019271 0.212771 0.123504 O\n0.876496 0.980729 0.787229 O\n0.193499 0.480729 0.604233 O\n0.806501 0.787229 0.410734 O\n0.623504 0.712771 0.519271 O\n0.395767 0.806501 0.519271 O\n0.089266 0.712771 0.693499 O\n0.712771 0.693499 0.089266 O\n0.806501 0.519271 0.395767 O\n0.980729 0.787229 0.876496 O\n0.104233 0.980729 0.693499 O\n0.787229 0.410734 0.806501 O\n0.519271 0.623504 0.712771 O\n0.480729 0.604233 0.193499 O\n0.604233 0.193499 0.480729 O\n0.376496 0.589266 0.895767 O\n0.193499 0.212771 0.589266 O\n0.589266 0.193499 0.212771 O\n0.787229 0.876496 0.980729 O\n0.123504 0.604233 0.910734 O\n0.693499 0.089266 0.712771 O\n0.604233 0.910734 0.123504 O\n0.910734 0.123504 0.604233 O\n0.306501 0.895767 0.019271 O\n0.089266 0.876496 0.395767 O\n0.980729 0.693499 0.104233 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Fe-Mn-O-Si",
"density": 4.366495834350831,
"density_atomic": 0.09498838286589929,
"volume": 842.2082531180757,
"volume_molar": 6.339870811888451,
"formula_full": "Mn8 Fe12 Si12 O48",
"formula_reduced": "Mn2Fe3(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -665.5787475499999,
"energy_per_atom": -8.319734344374998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -592.18674755,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0006583,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.785000Z",
"spacegroup": 230
},
{
"id": "mp-625883",
"created_at": "2022-09-04T14:45:28.771666Z",
"structure_string": "Fe16 H16 O32\n1.0\n10.542019 -0.004676 -0.313679\n-0.002885 6.182587 -0.003823\n0.295654 -0.007992 10.713821\nFe H O\n16 16 32\ndirect\n0.351509 0.987992 0.124229 Fe\n0.145485 0.993315 0.629203 Fe\n0.842295 0.243763 0.622351 Fe\n0.672218 0.241860 0.108445 Fe\n0.656442 0.002690 0.817177 Fe\n0.862057 0.998827 0.321820 Fe\n0.159544 0.245992 0.337885 Fe\n0.351291 0.245410 0.829953 Fe\n0.348350 0.508255 0.118007 Fe\n0.144684 0.492886 0.630183 Fe\n0.848283 0.742918 0.610748 Fe\n0.653230 0.743009 0.118315 Fe\n0.657472 0.483611 0.819739 Fe\n0.860730 0.494943 0.321464 Fe\n0.156104 0.744618 0.337666 Fe\n0.359705 0.745332 0.829354 Fe\n0.359644 0.983770 0.392860 H\n0.413835 0.997680 0.640612 H\n0.923306 0.269799 0.119107 H\n0.648755 0.979691 0.542371 H\n0.603965 0.022654 0.318989 H\n0.157038 0.235269 0.075563 H\n0.488092 0.283023 0.239214 H\n0.076288 0.239787 0.820675 H\n0.356984 0.509185 0.392673 H\n0.411693 0.483367 0.638786 H\n0.859667 0.757064 0.859151 H\n0.912331 0.761187 0.114359 H\n0.646953 0.495250 0.548404 H\n0.615823 0.556896 0.331271 H\n0.142258 0.750708 0.081939 H\n0.089480 0.741097 0.830383 H\n0.304829 0.995610 0.320369 O\n0.048277 0.996524 0.307774 O\n0.339395 0.993398 0.693808 O\n0.333611 0.996859 0.946277 O\n0.784687 0.242510 0.799871 O\n0.532622 0.244806 0.805314 O\n0.853646 0.251737 0.177159 O\n0.833351 0.246308 0.430770 O\n0.702172 0.987199 0.616038 O\n0.960649 0.992660 0.635896 O\n0.668460 0.003265 0.255592 O\n0.674556 0.989858 0.004245 O\n0.220103 0.246425 0.141320 O\n0.474650 0.252597 0.150631 O\n0.153244 0.242480 0.770552 O\n0.178241 0.243862 0.518113 O\n0.303711 0.493076 0.319187 O\n0.047431 0.493885 0.307347 O\n0.339150 0.493657 0.694075 O\n0.334988 0.495103 0.943228 O\n0.790694 0.744432 0.799712 O\n0.540042 0.743979 0.807474 O\n0.848045 0.750154 0.178595 O\n0.832965 0.746650 0.428185 O\n0.702891 0.500487 0.620110 O\n0.960132 0.494545 0.637276 O\n0.665906 0.502801 0.261966 O\n0.673751 0.495290 0.007042 O\n0.210943 0.746860 0.142047 O\n0.466283 0.744709 0.141854 O\n0.158615 0.743252 0.770581 O\n0.177306 0.742703 0.517580 O\n",
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"elements": [
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"formula_full": "Fe16 H16 O32",
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"updated_at": "2021-11-28T01:37:04.217000Z",
"spacegroup": 1
}
]
}