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{
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{
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"created_at": "2022-09-04T14:42:48.229130Z",
"structure_string": "La1 Sm1 B12\n1.0\n4.135444 0.000000 0.000000\n0.000000 4.135444 0.000000\n0.000000 0.000000 8.274500\nLa Sm B\n1 1 12\ndirect\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 Sm\n0.199284 0.500000 0.248938 B\n0.199284 0.500000 0.751062 B\n0.500000 0.500000 0.399309 B\n0.500000 0.500000 0.900662 B\n0.500000 0.199284 0.248938 B\n0.500000 0.199284 0.751062 B\n0.500000 0.500000 0.099338 B\n0.500000 0.500000 0.600691 B\n0.500000 0.800716 0.248938 B\n0.500000 0.800716 0.751062 B\n0.800716 0.500000 0.248938 B\n0.800716 0.500000 0.751062 B\n",
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{
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{
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"structure_string": "Dy10 Ge20 Ir8\n1.0\n13.044531 0.000000 0.000000\n0.000000 13.044531 0.000000\n0.000000 0.000000 4.350903\nDy Ge Ir\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Dy\n0.000000 0.000000 0.000000 Dy\n0.673870 0.173870 0.500000 Dy\n0.326130 0.826130 0.500000 Dy\n0.173870 0.326130 0.500000 Dy\n0.826130 0.673870 0.500000 Dy\n0.884287 0.384287 0.500000 Dy\n0.115713 0.615713 0.500000 Dy\n0.384287 0.115713 0.500000 Dy\n0.615713 0.884287 0.500000 Dy\n0.566616 0.066616 0.000000 Ge\n0.433384 0.933384 0.000000 Ge\n0.066616 0.433384 0.000000 Ge\n0.933384 0.566616 0.000000 Ge\n0.662518 0.699893 0.000000 Ge\n0.337482 0.300107 0.000000 Ge\n0.162518 0.800107 0.000000 Ge\n0.837482 0.199893 0.000000 Ge\n0.300107 0.662518 0.000000 Ge\n0.699893 0.337482 0.000000 Ge\n0.199893 0.162518 0.000000 Ge\n0.800107 0.837482 0.000000 Ge\n0.656897 0.508600 0.500000 Ge\n0.343103 0.491400 0.500000 Ge\n0.156897 0.991400 0.500000 Ge\n0.843103 0.008600 0.500000 Ge\n0.491400 0.656897 0.500000 Ge\n0.508600 0.343103 0.500000 Ge\n0.008600 0.156897 0.500000 Ge\n0.991400 0.843103 0.500000 Ge\n0.746182 0.520952 0.000000 Ir\n0.253818 0.479048 0.000000 Ir\n0.246182 0.979048 0.000000 Ir\n0.753818 0.020952 0.000000 Ir\n0.479048 0.746182 0.000000 Ir\n0.520952 0.253818 0.000000 Ir\n0.020952 0.246182 0.000000 Ir\n0.979048 0.753818 0.000000 Ir\n",
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{
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"structure_string": "Ta1 Hg3 F6\n1.0\n2.652747 -4.594692 0.000000\n2.652747 4.594692 0.000000\n0.000000 0.000000 7.700101\nTa Hg F\n1 3 6\ndirect\n0.000000 0.000000 0.500000 Ta\n0.666667 0.333333 0.000000 Hg\n0.333333 0.666667 0.000000 Hg\n0.000000 0.000000 0.000000 Hg\n0.292376 0.292376 0.350416 F\n0.707624 0.707624 0.649584 F\n0.707624 0.000000 0.350416 F\n0.292376 0.000000 0.649584 F\n0.000000 0.707624 0.350416 F\n0.000000 0.292376 0.649584 F\n",
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{
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"updated_at": "2021-11-28T01:35:54.301000Z",
"spacegroup": 225
},
{
"id": "mp-1205816",
"created_at": "2022-09-04T14:42:48.300088Z",
"structure_string": "Tb4 Mg2 Si4\n1.0\n7.205609 0.000000 0.000000\n0.000000 7.205609 0.000000\n0.000000 0.000000 4.233859\nTb Mg Si\n4 2 4\ndirect\n0.679294 0.179294 0.500000 Tb\n0.320706 0.820706 0.500000 Tb\n0.179294 0.320706 0.500000 Tb\n0.820706 0.679294 0.500000 Tb\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.117098 0.617098 0.000000 Si\n0.882902 0.382902 0.000000 Si\n0.617098 0.882902 0.000000 Si\n0.382902 0.117098 0.000000 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Mg",
"Si"
],
"chemical_system": "Mg-Si-Tb",
"density": 6.017841382131181,
"density_atomic": 0.045490658656663976,
"volume": 219.82535085882054,
"volume_molar": 13.238192054882044,
"formula_full": "Tb4 Mg2 Si4",
"formula_reduced": "Tb2MgSi2",
"formula_anonymous": "AB2C2",
"energy": -50.31751835,
"energy_per_atom": -5.031751835,
"energy_above_hull": null,
"is_stable": null,
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"updated_at": "2021-11-28T01:35:56.074000Z",
"spacegroup": 127
},
{
"id": "mp-1101561",
"created_at": "2022-09-04T14:42:48.302259Z",
"structure_string": "Cr4 P10 O30\n1.0\n12.938701 0.000000 -0.894480\n0.000000 8.357796 0.000000\n-0.021836 0.000000 5.304147\nCr P O\n4 10 30\ndirect\n0.963933 0.295705 0.889078 Cr\n0.537245 0.296014 0.610266 Cr\n0.463933 0.704294 0.389079 Cr\n0.037245 0.703986 0.110266 Cr\n0.602601 0.825427 0.937437 P\n0.643868 0.501088 0.128708 P\n0.750881 0.071540 0.749843 P\n0.857014 0.499372 0.370294 P\n0.102600 0.174572 0.437438 P\n0.143868 0.498911 0.628707 P\n0.250881 0.928461 0.249842 P\n0.357014 0.500629 0.870295 P\n0.398796 0.174726 0.061151 P\n0.898796 0.825273 0.561149 P\n0.674964 0.669918 0.018333 O\n0.963902 0.860209 0.345661 O\n0.948159 0.797992 0.820555 O\n0.926608 0.513167 0.149847 O\n0.037102 0.142318 0.654080 O\n0.052572 0.200652 0.178159 O\n0.074278 0.481085 0.848309 O\n0.174964 0.330082 0.518334 O\n0.109977 0.609858 0.420407 O\n0.170989 0.840873 0.083856 O\n0.193564 0.046248 0.438900 O\n0.250031 0.566546 0.750504 O\n0.331732 0.842120 0.416172 O\n0.306827 0.047938 0.061986 O\n0.326994 0.330614 0.977029 O\n0.390114 0.610367 0.081245 O\n0.426607 0.486832 0.649846 O\n0.463903 0.139791 0.845662 O\n0.448160 0.202008 0.320556 O\n0.826995 0.669386 0.477030 O\n0.537102 0.857683 0.154081 O\n0.574278 0.518916 0.348310 O\n0.890114 0.389633 0.581246 O\n0.609977 0.390142 0.920407 O\n0.670989 0.159127 0.583855 O\n0.693564 0.953752 0.938899 O\n0.750031 0.433454 0.250505 O\n0.831732 0.157880 0.916171 O\n0.806827 0.952062 0.561985 O\n0.552572 0.799348 0.678158 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 2.889192261919147,
"density_atomic": 0.07673231481613925,
"volume": 573.4220335386702,
"volume_molar": 7.8482459110348035,
"formula_full": "Cr4 P10 O30",
"formula_reduced": "Cr2(PO3)5",
"formula_anonymous": "A2B5C15",
"energy": -352.95417802,
"energy_per_atom": -8.021685864090909,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.34817802,
"band_gap": 0.2490999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0010441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.738000Z",
"spacegroup": 13
}
]
}