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{
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{
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"structure_string": "La2 V2 Zn2 Fe2 O12\n1.0\n5.680958 0.000000 0.000000\n0.000000 5.395081 0.000000\n0.000000 5.404772 7.723045\nLa V Zn Fe O\n2 2 2 2 12\ndirect\n0.196854 0.737711 0.247950 La\n0.803146 0.737711 0.747950 La\n0.719257 0.497045 0.496442 V\n0.280743 0.497045 0.996442 V\n0.840870 0.231979 0.252007 Zn\n0.159130 0.231979 0.752007 Zn\n0.731647 0.987552 0.002903 Fe\n0.268353 0.987552 0.502903 Fe\n0.228419 0.872515 0.752668 O\n0.053225 0.253718 0.948649 O\n0.052608 0.644100 0.549994 O\n0.947392 0.644100 0.049994 O\n0.946775 0.253718 0.448649 O\n0.771581 0.872515 0.252668 O\n0.755064 0.181030 0.746667 O\n0.549336 0.749615 0.545718 O\n0.528687 0.344736 0.957000 O\n0.471313 0.344736 0.457000 O\n0.450664 0.749615 0.045718 O\n0.244936 0.181030 0.246667 O\n",
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{
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"created_at": "2022-09-04T14:47:05.308670Z",
"structure_string": "K4 Fe4 Pb4 O4 F24\n1.0\n-6.094905 6.105678 -0.269018\n-0.446918 -0.266615 8.955813\n6.233666 6.245740 0.733677\nK Fe Pb O F\n4 4 4 4 24\ndirect\n0.258114 0.000653 0.492222 K\n0.758298 0.000730 0.992279 K\n0.741891 0.999352 0.507763 K\n0.241697 0.999301 0.007702 K\n0.506531 0.221493 0.240998 Fe\n0.493488 0.778511 0.758996 Fe\n0.006516 0.221247 0.740817 Fe\n0.993357 0.778702 0.259326 Fe\n0.998639 0.723501 0.742209 Pb\n0.498130 0.723976 0.240962 Pb\n0.001617 0.276422 0.258081 Pb\n0.501774 0.275802 0.758744 Pb\n0.571114 0.501583 0.506924 O\n0.071131 0.501657 0.007247 O\n0.428876 0.498464 0.493036 O\n0.928845 0.498342 0.992788 O\n0.971769 0.568401 0.289712 F\n0.472009 0.568456 0.790695 F\n0.028206 0.431582 0.710307 F\n0.528047 0.431582 0.209259 F\n0.989953 0.796470 0.037457 F\n0.490043 0.796845 0.537322 F\n0.010042 0.203540 0.962575 F\n0.509969 0.203195 0.462658 F\n0.017712 0.004535 0.252738 F\n0.517841 0.004659 0.752662 F\n0.982299 0.995483 0.747297 F\n0.482162 0.995374 0.247270 F\n0.767137 0.809855 0.260526 F\n0.267271 0.809817 0.760465 F\n0.232814 0.190150 0.739475 F\n0.732749 0.190215 0.239491 F\n0.000987 0.197189 0.516483 F\n0.500899 0.196492 0.016633 F\n0.999000 0.802804 0.483584 F\n0.499094 0.803553 0.983313 F\n0.221431 0.775841 0.253520 F\n0.721566 0.775980 0.753484 F\n0.778534 0.224184 0.746489 F\n0.278450 0.224061 0.246494 F\n",
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{
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"structure_string": "Sr1 Ce1 Eu1 Nb1 O6\n1.0\n0.000000 -4.273190 -4.273190\n4.273190 0.000000 -4.273190\n4.273190 -4.273190 0.000000\nSr Ce Eu Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Ce\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Nb\n0.737125 0.262875 0.262875 O\n0.262875 0.737125 0.737125 O\n0.737125 0.262875 0.737125 O\n0.262875 0.737125 0.262875 O\n0.737125 0.737125 0.262875 O\n0.262875 0.262875 0.737125 O\n",
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{
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"created_at": "2022-09-04T14:39:36.024936Z",
"structure_string": "Sr2 Ca2 Ni2 W2 O12\n1.0\n-5.569253 -0.000004 0.002563\n-0.012779 0.000003 -7.896755\n-0.000004 -5.652672 -0.000001\nSr Ca Ni W O\n2 2 2 2 12\ndirect\n0.994682 0.249525 0.531085 Sr\n0.494677 0.749525 0.968913 Sr\n0.010170 0.753123 0.451269 Ca\n0.510170 0.253122 0.048731 Ca\n0.500088 0.500219 0.502446 Ni\n0.000078 0.000213 0.997559 Ni\n0.499861 0.999272 0.500652 W\n0.999864 0.499278 0.999350 W\n0.791008 0.462201 0.272451 O\n0.291007 0.962208 0.227546 O\n0.191881 0.544766 0.716198 O\n0.691881 0.044760 0.783801 O\n0.715498 0.458030 0.803824 O\n0.215499 0.958025 0.696177 O\n0.273896 0.532493 0.209646 O\n0.773893 0.032498 0.290352 O\n0.936509 0.741145 0.024866 O\n0.436508 0.241146 0.475146 O\n0.086414 0.259225 0.983723 O\n0.586414 0.759225 0.516265 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Ca",
"Ni",
"W",
"O"
],
"chemical_system": "Ca-Ni-O-Sr-W",
"density": 6.228414944097863,
"density_atomic": 0.08045078289627293,
"volume": 248.59919667638866,
"volume_molar": 7.485496776040684,
"formula_full": "Sr2 Ca2 Ni2 W2 O12",
"formula_reduced": "SrCaNiWO6",
"formula_anonymous": "ABCDE6",
"energy": -156.09869678,
"energy_per_atom": -7.804934839,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.89669678,
"band_gap": 2.9899,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.365000Z",
"spacegroup": 7
},
{
"id": "mp-1517312",
"created_at": "2022-09-04T14:42:05.995254Z",
"structure_string": "K1 La1 Zr1 Sn1 O6\n1.0\n-0.000000 -4.142922 -4.142922\n4.142922 0.000000 -4.142922\n4.142922 -4.142922 -0.000000\nK La Zr Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 Zr\n-0.000000 0.000000 -0.000000 Sn\n0.751805 0.248195 0.248195 O\n0.248195 0.751805 0.751805 O\n0.751805 0.248195 0.751805 O\n0.248195 0.751805 0.248195 O\n0.751805 0.751805 0.248195 O\n0.248195 0.248195 0.751805 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"Zr",
"Sn",
"O"
],
"chemical_system": "K-La-O-Sn-Zr",
"density": 5.650477106006745,
"density_atomic": 0.07031528380252504,
"volume": 142.21659160310318,
"volume_molar": 8.564483330413216,
"formula_full": "K1 La1 Zr1 Sn1 O6",
"formula_reduced": "KLaZrSnO6",
"formula_anonymous": "ABCDE6",
"energy": -77.89916027,
"energy_per_atom": -7.789916026999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.77716027,
"band_gap": 2.5782,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.710000Z",
"spacegroup": 216
}
]
}