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{
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{
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"structure_string": "Sr4 Ca2 Cu4 Bi4 I2 O16\n1.0\n5.214930 0.000000 0.000000\n0.000000 5.481615 0.000000\n0.000000 0.000000 19.120353\nSr Ca Cu Bi I O\n4 2 4 4 2 16\ndirect\n0.000000 0.496144 0.682122 Sr\n0.500000 0.003856 0.682122 Sr\n0.000000 0.503856 0.317878 Sr\n0.500000 0.996144 0.317878 Sr\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.999864 0.583606 Cu\n0.500000 0.500136 0.583606 Cu\n0.000000 0.000136 0.416394 Cu\n0.500000 0.499864 0.416394 Cu\n0.000000 0.032765 0.169509 Bi\n0.500000 0.467235 0.169509 Bi\n0.000000 0.967235 0.830491 Bi\n0.500000 0.532765 0.830491 Bi\n0.000000 0.500000 0.000000 I\n0.500000 0.000000 0.000000 I\n0.750000 0.750000 0.584219 O\n0.250000 0.750000 0.584219 O\n0.000000 0.420297 0.183576 O\n0.500000 0.079703 0.183576 O\n0.000000 0.980271 0.277998 O\n0.500000 0.519729 0.277998 O\n0.750000 0.250000 0.415781 O\n0.250000 0.250000 0.415781 O\n0.000000 0.579703 0.816424 O\n0.500000 0.920297 0.816424 O\n0.000000 0.019729 0.722002 O\n0.500000 0.480271 0.722002 O\n0.750000 0.250000 0.582806 O\n0.250000 0.250000 0.582806 O\n0.750000 0.750000 0.417194 O\n0.250000 0.750000 0.417194 O\n",
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{
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{
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{
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"id": "mp-764708",
"created_at": "2022-09-04T14:45:26.573835Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.099199 0.000000 0.000000\n0.000000 10.444572 0.000000\n0.000000 0.024626 14.309442\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.750333 0.003409 0.667528 Li\n0.248547 0.001361 0.999310 Li\n0.751453 0.001361 0.999310 Li\n0.249668 0.000450 0.333116 Li\n0.750332 0.000450 0.333116 Li\n0.249667 0.003409 0.667528 Li\n0.249522 0.498378 0.500570 Li\n0.750478 0.498378 0.500570 Li\n0.249518 0.499032 0.166791 Li\n0.750482 0.499032 0.166791 Li\n0.250718 0.496909 0.833044 Li\n0.749282 0.496909 0.833044 Li\n0.500000 0.781807 0.492916 Mn\n0.500000 0.781683 0.825759 Mn\n0.000000 0.718480 0.659822 Mn\n0.500000 0.280838 0.007305 Mn\n0.500000 0.781971 0.158572 Fe\n0.000000 0.718173 0.992759 Fe\n0.000000 0.718102 0.325039 Fe\n0.500000 0.280926 0.341287 Fe\n0.500000 0.276480 0.670891 Co\n0.000000 0.222300 0.840346 Co\n0.000000 0.221737 0.504688 Co\n0.000000 0.218367 0.173207 Co\n0.000000 0.908700 0.806243 P\n0.000000 0.905907 0.139740 P\n0.000000 0.908472 0.471312 P\n0.500000 0.593450 0.305737 P\n0.500000 0.589297 0.639384 P\n0.500000 0.594675 0.973602 P\n0.000000 0.404659 0.360213 P\n0.000000 0.405570 0.027932 P\n0.000000 0.402206 0.694609 P\n0.500000 0.095663 0.859109 P\n0.500000 0.094699 0.194312 P\n0.500000 0.097337 0.528226 P\n0.500000 0.956961 0.236350 O\n0.500000 0.959371 0.569423 O\n0.500000 0.958626 0.902216 O\n0.000000 0.903780 0.578538 O\n0.000000 0.902923 0.913908 O\n0.000000 0.902488 0.247125 O\n0.202490 0.835323 0.094980 O\n0.797510 0.835323 0.094980 O\n0.201226 0.838112 0.426071 O\n0.798774 0.838112 0.426071 O\n0.201362 0.838595 0.760797 O\n0.798638 0.838595 0.760797 O\n0.701325 0.659809 0.594379 O\n0.298675 0.659809 0.594379 O\n0.702748 0.664810 0.261744 O\n0.297252 0.664810 0.261744 O\n0.702871 0.665414 0.929644 O\n0.297129 0.665414 0.929644 O\n0.500000 0.595572 0.413009 O\n0.500000 0.596312 0.081273 O\n0.500000 0.594350 0.746693 O\n0.000000 0.542290 0.401786 O\n0.000000 0.544194 0.067696 O\n0.000000 0.540326 0.735920 O\n0.500000 0.456053 0.263978 O\n0.500000 0.457839 0.931411 O\n0.500000 0.450824 0.598984 O\n0.000000 0.401146 0.252885 O\n0.000000 0.400696 0.920496 O\n0.000000 0.399993 0.586678 O\n0.200234 0.335459 0.074088 O\n0.201711 0.333257 0.405302 O\n0.202612 0.332339 0.739611 O\n0.797388 0.332339 0.739611 O\n0.799766 0.335459 0.074088 O\n0.798289 0.333257 0.405302 O\n0.704100 0.165336 0.902589 O\n0.295900 0.165336 0.902589 O\n0.703945 0.165400 0.238224 O\n0.702921 0.168145 0.573237 O\n0.296055 0.165400 0.238224 O\n0.297079 0.168145 0.573237 O\n0.500000 0.098018 0.751585 O\n0.500000 0.098471 0.420559 O\n0.500000 0.095991 0.086955 O\n0.000000 0.046996 0.766383 O\n0.000000 0.044448 0.099260 O\n0.000000 0.047762 0.431830 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.4644223241376464,
"density_atomic": 0.0921495324233605,
"volume": 911.5618689640302,
"volume_molar": 6.535183198035791,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -633.8329257800001,
"energy_per_atom": -7.545630068809525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -578.60892578,
"band_gap": 2.2194,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 47.9999993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.630000Z",
"spacegroup": 6
}
]
}