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{
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{
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{
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{
"id": "mp-1221874",
"created_at": "2022-09-04T14:47:08.917550Z",
"structure_string": "Mn10 Bi8 Rh4\n1.0\n-6.152159 0.000000 -6.152159\n6.152159 -6.152159 0.000000\n-6.152159 -6.152159 0.000000\nMn Bi Rh\n10 8 4\ndirect\n0.001386 0.000693 0.499307 Mn\n0.500000 0.499307 0.499307 Mn\n0.500000 0.000693 0.499307 Mn\n0.998614 0.499307 0.000693 Mn\n0.500000 0.000693 0.000693 Mn\n0.500000 0.499307 0.000693 Mn\n0.179200 0.089600 0.731200 Mn\n0.820800 0.089600 0.089600 Mn\n0.820800 0.731200 0.089600 Mn\n0.179200 0.089600 0.089600 Mn\n0.500000 0.250000 0.250000 Bi\n0.500000 0.750000 0.750000 Bi\n0.577762 0.288881 0.711119 Bi\n0.000000 0.711119 0.711119 Bi\n0.000000 0.288881 0.711119 Bi\n0.422238 0.711119 0.288881 Bi\n0.000000 0.288881 0.288881 Bi\n0.000000 0.711119 0.288881 Bi\n0.757823 0.878911 0.363266 Rh\n0.242177 0.878911 0.878911 Rh\n0.242177 0.363266 0.878911 Rh\n0.757823 0.878911 0.878911 Rh\n",
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{
"id": "mp-755587",
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"structure_string": "V4 O6 F2\n1.0\n4.813318 -0.278883 -0.001523\n-0.278859 4.813293 0.001538\n-0.001968 0.001966 5.903231\nV O F\n4 6 2\ndirect\n0.999989 0.000028 0.500058 V\n0.000033 0.999998 0.999920 V\n0.558961 0.440956 0.249946 V\n0.440954 0.559016 0.750056 V\n0.194829 0.805202 0.750560 O\n0.805213 0.194811 0.249437 O\n0.308991 0.308986 0.999988 O\n0.309496 0.309493 0.500014 O\n0.691001 0.690993 0.999992 O\n0.690503 0.690499 0.500009 O\n0.191876 0.808150 0.249401 F\n0.808154 0.191866 0.750619 F\n",
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"elements": [
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],
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"density": 4.114717472974501,
"density_atomic": 0.08803694708745209,
"volume": 136.30640767312977,
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"formula_full": "V4 O6 F2",
"formula_reduced": "V2O3F",
"formula_anonymous": "AB2C3",
"energy": -101.89030344,
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{
"id": "mp-1210029",
"created_at": "2022-09-04T14:47:08.982896Z",
"structure_string": "Nd12 Ge8 Rh8\n1.0\n5.709291 0.000000 0.000000\n0.000000 8.140306 0.000000\n0.000000 0.000000 13.462300\nNd Ge Rh\n12 8 8\ndirect\n0.647822 0.247523 0.250000 Nd\n0.352178 0.752477 0.750000 Nd\n0.352178 0.747523 0.250000 Nd\n0.647822 0.252477 0.750000 Nd\n0.148225 0.392556 0.100883 Nd\n0.851775 0.607444 0.899117 Nd\n0.851775 0.607444 0.600883 Nd\n0.851775 0.892556 0.399117 Nd\n0.148225 0.392556 0.399117 Nd\n0.148225 0.107444 0.600883 Nd\n0.148225 0.107444 0.899117 Nd\n0.851775 0.892556 0.100883 Nd\n0.151733 0.104387 0.250000 Ge\n0.848267 0.895613 0.750000 Ge\n0.848267 0.604387 0.250000 Ge\n0.151733 0.395613 0.750000 Ge\n0.645342 0.250000 0.000000 Ge\n0.354658 0.750000 0.000000 Ge\n0.354658 0.750000 0.500000 Ge\n0.645342 0.250000 0.500000 Ge\n0.378885 0.035249 0.091563 Rh\n0.621115 0.964751 0.908437 Rh\n0.621115 0.964751 0.591563 Rh\n0.621115 0.535249 0.408437 Rh\n0.378885 0.035249 0.408437 Rh\n0.378885 0.464751 0.591563 Rh\n0.378885 0.464751 0.908437 Rh\n0.621115 0.535249 0.091563 Rh\n",
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{
"id": "mp-1048567",
"created_at": "2022-09-04T14:47:10.946344Z",
"structure_string": "Sr4 Co2 Cu2 S2 O6\n1.0\n3.898104 0.000000 0.000000\n0.000000 3.898104 0.000000\n0.000000 0.000000 16.015045\nSr Co Cu S O\n4 2 2 2 6\ndirect\n0.500000 0.500000 0.190481 Sr\n0.000000 0.000000 0.809279 Sr\n0.500000 0.500000 0.413903 Sr\n0.000000 0.000000 0.589740 Sr\n0.000000 0.000000 0.316002 Co\n0.500000 0.500000 0.691368 Co\n0.500000 0.000000 0.999836 Cu\n0.000000 0.500000 0.999836 Cu\n0.000000 0.000000 0.087201 S\n0.500000 0.500000 0.913332 S\n0.500000 0.000000 0.288446 O\n0.000000 0.500000 0.288446 O\n0.000000 0.500000 0.710988 O\n0.500000 0.000000 0.710988 O\n0.000000 0.000000 0.428477 O\n0.500000 0.500000 0.561933 O\n",
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{
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"formula_full": "Fe2 Cu10 Sb4 S13",
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{
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"structure_string": "Pm8 Mg4 Se16\n1.0\n6.938557 0.000000 0.000000\n0.000000 8.493157 0.000000\n0.000000 0.000000 14.524065\nPm Mg Se\n8 4 16\ndirect\n0.500000 0.000000 0.000000 Pm\n0.000000 0.000000 0.500000 Pm\n0.000000 0.500000 0.500000 Pm\n0.500000 0.500000 0.000000 Pm\n0.001419 0.750000 0.233517 Pm\n0.998581 0.250000 0.766483 Pm\n0.501419 0.250000 0.266483 Pm\n0.498581 0.750000 0.733517 Pm\n0.918078 0.250000 0.092423 Mg\n0.081922 0.750000 0.907577 Mg\n0.418078 0.750000 0.407577 Mg\n0.581922 0.250000 0.592423 Mg\n0.745184 0.011590 0.168737 Se\n0.254816 0.988410 0.831263 Se\n0.245184 0.988410 0.331263 Se\n0.754816 0.011590 0.668737 Se\n0.754816 0.488410 0.668737 Se\n0.245184 0.511590 0.331263 Se\n0.254816 0.511590 0.831263 Se\n0.745184 0.488410 0.168737 Se\n0.245874 0.750000 0.069872 Se\n0.754126 0.250000 0.930128 Se\n0.745874 0.250000 0.430128 Se\n0.254126 0.750000 0.569872 Se\n0.284462 0.250000 0.091962 Se\n0.715538 0.750000 0.908038 Se\n0.784462 0.750000 0.408038 Se\n0.215538 0.250000 0.591962 Se\n",
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{
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"structure_string": "Dy2 Cr2 Te2 O12\n1.0\n-2.703187 -4.682057 0.000000\n-2.703187 4.682057 0.000000\n0.000000 0.000000 -8.654253\nDy Cr Te O\n2 2 2 12\ndirect\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.666667 0.333333 0.750000 Te\n0.333333 0.666667 0.250000 Te\n0.956980 0.310704 0.875845 O\n0.043020 0.689296 0.124155 O\n0.353724 0.043020 0.875845 O\n0.353724 0.310704 0.624155 O\n0.646276 0.956980 0.124155 O\n0.646276 0.689296 0.375845 O\n0.689296 0.646276 0.875845 O\n0.689296 0.043020 0.624155 O\n0.310704 0.353724 0.124155 O\n0.310704 0.956980 0.375845 O\n0.956980 0.646276 0.624155 O\n0.043020 0.353724 0.375845 O\n",
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{
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"structure_string": "La2 Al20 Fe4\n1.0\n4.507394 -5.120469 0.000000\n4.507394 5.120469 0.000000\n0.000000 0.000000 9.064165\nLa Al Fe\n2 20 4\ndirect\n0.877251 0.122749 0.750000 La\n0.122749 0.877251 0.250000 La\n0.624320 0.375680 0.546762 Al\n0.375680 0.624320 0.453238 Al\n0.375680 0.624320 0.046762 Al\n0.624320 0.375680 0.953238 Al\n0.230264 0.230264 0.500000 Al\n0.769736 0.769736 0.500000 Al\n0.769736 0.769736 0.000000 Al\n0.230264 0.230264 0.000000 Al\n0.838460 0.161540 0.099079 Al\n0.161540 0.838460 0.900921 Al\n0.161540 0.838460 0.599079 Al\n0.838460 0.161540 0.400921 Al\n0.866403 0.587355 0.750000 Al\n0.133597 0.412645 0.250000 Al\n0.412645 0.133597 0.750000 Al\n0.587355 0.866403 0.250000 Al\n0.221849 0.481080 0.750000 Al\n0.778151 0.518920 0.250000 Al\n0.518920 0.778151 0.750000 Al\n0.481080 0.221849 0.250000 Al\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Al-Fe-La",
"density": 4.130782980024923,
"density_atomic": 0.06214129309461357,
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"volume_molar": 9.691045132953633,
"formula_full": "La2 Al20 Fe4",
"formula_reduced": "La(Al5Fe)2",
"formula_anonymous": "AB2C10",
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"updated_at": "2021-11-28T01:37:58.257000Z",
"spacegroup": 63
},
{
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"chemical_system": "O-P-W-Zn",
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"density_atomic": 0.07603682099325963,
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"formula_full": "Zn4 P8 W8 O36",
"formula_reduced": "ZnP2W2O9",
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"updated_at": "2021-11-28T01:37:55.228000Z",
"spacegroup": 62
}
]
}