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{
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{
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{
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{
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{
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{
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{
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"structure_string": "Li14 Mn10 O24\n1.0\n-0.172865 -0.098249 5.992534\n9.942702 -0.087950 -2.161255\n1.563681 7.436183 -0.952902\nLi Mn O\n14 10 24\ndirect\n0.167990 0.250406 0.167133 Li\n0.166863 0.750163 0.166752 Li\n0.666889 0.250013 0.166695 Li\n0.666679 0.749992 0.166536 Li\n0.171638 0.003063 0.664731 Li\n0.161952 0.497028 0.668715 Li\n0.498240 0.248766 0.504528 Li\n0.511950 0.754195 0.510406 Li\n0.834413 0.251051 0.828808 Li\n0.820294 0.745633 0.822564 Li\n0.004531 0.241929 0.505354 Li\n0.002469 0.743621 0.507107 Li\n0.328555 0.258006 0.828049 Li\n0.330628 0.756498 0.826282 Li\n0.667041 0.998948 0.667443 Mn\n0.995601 0.998432 0.996526 Mn\n0.334641 0.003167 0.336577 Mn\n0.490579 0.499663 0.992483 Mn\n0.844022 0.501714 0.336020 Mn\n0.666476 0.501072 0.665765 Mn\n0.998739 0.496872 0.996930 Mn\n0.337830 0.501573 0.336834 Mn\n0.489404 0.998289 0.997353 Mn\n0.842531 0.000213 0.340585 Mn\n0.804552 0.102791 0.083752 O\n0.846776 0.614313 0.095616 O\n0.528456 0.396987 0.249416 O\n0.486416 0.885553 0.237794 O\n0.348105 0.117892 0.086097 O\n0.346556 0.615473 0.090463 O\n0.985293 0.382131 0.247395 O\n0.986888 0.884464 0.242873 O\n0.181612 0.124446 0.406029 O\n0.144547 0.607716 0.404961 O\n0.151748 0.375606 0.927508 O\n0.189087 0.892427 0.928442 O\n0.687738 0.116305 0.432741 O\n0.688302 0.618076 0.427801 O\n0.645520 0.383682 0.900402 O\n0.645132 0.881876 0.905321 O\n0.509753 0.111963 0.761065 O\n0.507094 0.615708 0.751591 O\n0.823736 0.388049 0.572319 O\n0.826048 0.884236 0.581533 O\n0.966042 0.106289 0.755132 O\n0.965740 0.608268 0.754079 O\n0.367366 0.393689 0.578207 O\n0.367539 0.891753 0.579288 O\n",
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"id": "mp-1210557",
"created_at": "2022-09-04T14:41:06.855719Z",
"structure_string": "Na4 Cr4 S8 O32\n1.0\n0.000000 -5.164136 0.000000\n-14.272938 0.000000 0.000000\n0.000000 0.000000 -8.237708\nNa Cr S O\n4 4 8 32\ndirect\n0.750000 0.583704 0.921419 Na\n0.250000 0.416296 0.078581 Na\n0.250000 0.916296 0.421419 Na\n0.750000 0.083704 0.578581 Na\n0.750000 0.651714 0.498906 Cr\n0.250000 0.348286 0.501094 Cr\n0.250000 0.848286 0.998906 Cr\n0.750000 0.151714 0.001094 Cr\n0.750000 0.836675 0.746640 S\n0.250000 0.163325 0.253360 S\n0.250000 0.663325 0.246640 S\n0.750000 0.336675 0.753360 S\n0.750000 0.942091 0.195855 S\n0.250000 0.057909 0.804145 S\n0.250000 0.557909 0.695855 S\n0.750000 0.442091 0.304145 S\n0.750000 0.936615 0.717995 O\n0.250000 0.063385 0.282005 O\n0.250000 0.563385 0.217995 O\n0.750000 0.436615 0.782005 O\n0.750000 0.973670 0.364011 O\n0.250000 0.026330 0.635989 O\n0.250000 0.526330 0.864011 O\n0.750000 0.473670 0.135989 O\n0.750000 0.518238 0.425721 O\n0.250000 0.481762 0.574279 O\n0.250000 0.981762 0.925721 O\n0.750000 0.018238 0.074279 O\n0.014141 0.618020 0.670857 O\n0.985859 0.381980 0.329143 O\n0.985859 0.881980 0.170857 O\n0.514141 0.381980 0.329143 O\n0.014141 0.118020 0.829143 O\n0.485859 0.618020 0.670857 O\n0.485859 0.118020 0.829143 O\n0.514141 0.881980 0.170857 O\n0.750000 0.785896 0.586537 O\n0.250000 0.214104 0.413463 O\n0.250000 0.714104 0.086537 O\n0.750000 0.285896 0.913463 O\n0.984185 0.804425 0.838684 O\n0.015815 0.195575 0.161316 O\n0.015815 0.695575 0.338684 O\n0.484185 0.195575 0.161316 O\n0.984185 0.304425 0.661316 O\n0.515815 0.804425 0.838684 O\n0.515815 0.304425 0.661316 O\n0.484185 0.695575 0.338684 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Na",
"Cr",
"S",
"O"
],
"chemical_system": "Cr-Na-O-S",
"density": 2.9220223317624323,
"density_atomic": 0.0790539898144256,
"volume": 607.1799805762753,
"volume_molar": 7.617756895175824,
"formula_full": "Na4 Cr4 S8 O32",
"formula_reduced": "NaCr(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -334.06741666,
"energy_per_atom": -6.959737847083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.08741666,
"band_gap": 2.7205000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9997167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.297000Z",
"spacegroup": 62
}
]
}