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{
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{
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{
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{
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"structure_string": "Sr1 Pr1 Fe1 Co1 O6\n1.0\n5.417853 0.000000 0.000000\n-0.001294 5.421574 0.000000\n-2.694606 -2.709857 3.927262\nSr Pr Fe Co O\n1 1 1 1 6\ndirect\n0.750047 0.749968 0.499909 Sr\n0.249779 0.252768 0.499927 Pr\n0.500270 0.000389 0.000049 Fe\n0.000571 0.500279 0.000212 Co\n0.277379 0.701977 0.991432 O\n0.209018 0.221153 0.006549 O\n0.705671 0.283920 0.977955 O\n0.806977 0.794524 0.024110 O\n0.247213 0.734528 0.493708 O\n0.753077 0.260494 0.506150 O\n",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.017442 0.000000 0.000000\n-1.585118 4.844669 0.000000\n-0.373477 -0.359324 11.861531\nLi Mn Co O\n9 2 5 16\ndirect\n0.999598 0.502721 0.130932 Li\n0.496858 0.495712 0.251679 Li\n0.002641 0.499406 0.368246 Li\n0.502981 0.504783 0.497393 Li\n0.000780 0.498587 0.624913 Li\n0.502300 0.500169 0.750340 Li\n0.997660 0.498894 0.875056 Li\n0.491948 0.495851 0.003049 Li\n0.003677 0.004619 0.247538 Li\n0.995614 0.994017 0.002356 Mn\n0.499986 0.003275 0.626057 Mn\n0.503976 0.000807 0.130831 Co\n0.510186 0.009204 0.367537 Co\n0.007553 0.003268 0.496364 Co\n0.998495 0.997413 0.750114 Co\n0.494297 0.991531 0.877031 Co\n0.231429 0.764354 0.004975 O\n0.756630 0.779203 0.111641 O\n0.284428 0.771363 0.253663 O\n0.730106 0.781572 0.378571 O\n0.244088 0.768697 0.508062 O\n0.755589 0.774746 0.629336 O\n0.257361 0.762711 0.763131 O\n0.751261 0.774632 0.877235 O\n0.734977 0.250122 0.246640 O\n0.273252 0.219319 0.379202 O\n0.762767 0.233445 0.489454 O\n0.250739 0.231214 0.628344 O\n0.743589 0.236313 0.744425 O\n0.229853 0.208457 0.879885 O\n0.741476 0.216220 0.991927 O\n0.243905 0.227375 0.114069 O\n",
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{
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"spacegroup": 2
},
{
"id": "mp-1234357",
"created_at": "2022-09-04T14:40:29.662865Z",
"structure_string": "K2 Mg1 Fe4 P6 O16 F12\n1.0\n7.202170 0.048066 -2.627119\n-0.605173 7.580094 -1.545743\n0.032664 -0.013489 10.903552\nK Mg Fe P O F\n2 1 4 6 16 12\ndirect\n0.827474 0.078375 0.812617 K\n0.233445 0.929337 0.179021 K\n0.383382 0.922290 0.558578 Mg\n0.653956 0.314233 0.324259 Fe\n0.329885 0.652091 0.679053 Fe\n0.499181 0.509076 0.008178 Fe\n0.982837 0.006449 0.494416 Fe\n0.664416 0.729594 0.509429 P\n0.356924 0.255527 0.484059 P\n0.305866 0.108779 0.811044 P\n0.693544 0.913266 0.177868 P\n0.066281 0.590489 0.854295 P\n0.925842 0.412769 0.162463 P\n0.701504 0.557660 0.436183 O\n0.297283 0.413687 0.556887 O\n0.815497 0.877188 0.562544 O\n0.228727 0.085594 0.447989 O\n0.587434 0.074895 0.207671 O\n0.413050 0.963846 0.754635 O\n0.437813 0.268935 0.893295 O\n0.553948 0.751886 0.119636 O\n0.872425 0.893537 0.286626 O\n0.123808 0.139913 0.709369 O\n0.884448 0.350000 0.270618 O\n0.098722 0.638547 0.738751 O\n0.778407 0.471595 0.051648 O\n0.219277 0.545596 0.969797 O\n0.423659 0.272558 0.371308 O\n0.562298 0.729414 0.608154 O\n0.822638 0.223116 0.468477 F\n0.164552 0.776148 0.520336 F\n0.505083 0.414043 0.166706 F\n0.500992 0.605524 0.856360 F\n0.757058 0.945223 0.057285 F\n0.246771 0.029003 0.918771 F\n0.901398 0.444928 0.805635 F\n0.093833 0.554451 0.223777 F\n0.538366 0.187755 0.596341 F\n0.493448 0.812901 0.396711 F\n0.023736 0.260765 0.094063 F\n0.968294 0.747351 0.917646 F\n",
"nsites": 41,
"nelements": 6,
"elements": [
"K",
"Mg",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-K-Mg-O-P",
"density": 2.773901505652667,
"density_atomic": 0.06878587882007116,
"volume": 596.0525721746908,
"volume_molar": 8.75490851218548,
"formula_full": "K2 Mg1 Fe4 P6 O16 F12",
"formula_reduced": "K2MgFe4P6(O4F3)4",
"formula_anonymous": "AB2C4D6E12F16",
"energy": -282.10554344,
"energy_per_atom": -6.880623010731708,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.54554344,
"band_gap": 1.4418000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.211000Z",
"spacegroup": 1
}
]
}