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{
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{
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{
"id": "mp-1040266",
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"structure_string": "K1 Mg30 Cr1 O32\n1.0\n8.582037 0.000000 0.000000\n0.000000 8.582037 0.000000\n0.000000 0.000000 8.587083\nK Mg Cr O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.253202 0.248266 Mg\n0.000000 0.253202 0.751734 Mg\n0.000000 0.746798 0.248266 Mg\n0.000000 0.746798 0.751734 Mg\n0.500000 0.250217 0.249051 Mg\n0.500000 0.250217 0.750949 Mg\n0.500000 0.749783 0.249051 Mg\n0.500000 0.749783 0.750949 Mg\n0.253202 0.000000 0.248266 Mg\n0.253202 0.000000 0.751734 Mg\n0.250217 0.500000 0.249051 Mg\n0.250217 0.500000 0.750949 Mg\n0.746798 0.000000 0.248266 Mg\n0.746798 0.000000 0.751734 Mg\n0.749783 0.500000 0.249051 Mg\n0.749783 0.500000 0.750949 Mg\n0.251660 0.251660 0.000000 Mg\n0.251011 0.251011 0.500000 Mg\n0.251660 0.748340 0.000000 Mg\n0.251011 0.748989 0.500000 Mg\n0.748340 0.251660 0.000000 Mg\n0.748989 0.251011 0.500000 Mg\n0.748340 0.748340 0.000000 Mg\n0.748989 0.748989 0.500000 Mg\n0.000000 0.000000 0.500000 Cr\n0.273711 0.000000 0.000000 O\n0.244187 0.000000 0.500000 O\n0.254177 0.500000 0.000000 O\n0.249206 0.500000 0.500000 O\n0.726289 0.000000 0.000000 O\n0.755813 0.000000 0.500000 O\n0.745823 0.500000 0.000000 O\n0.750794 0.500000 0.500000 O\n0.249296 0.249296 0.250699 O\n0.249296 0.249296 0.749301 O\n0.249296 0.750704 0.250699 O\n0.249296 0.750704 0.749301 O\n0.750704 0.249296 0.250699 O\n0.750704 0.249296 0.749301 O\n0.750704 0.750704 0.250699 O\n0.750704 0.750704 0.749301 O\n0.000000 0.000000 0.273934 O\n0.000000 0.000000 0.726066 O\n0.000000 0.500000 0.257353 O\n0.000000 0.500000 0.742647 O\n0.500000 0.000000 0.257353 O\n0.500000 0.000000 0.742647 O\n0.500000 0.500000 0.252384 O\n0.500000 0.500000 0.747616 O\n0.000000 0.273711 0.000000 O\n0.000000 0.244187 0.500000 O\n0.000000 0.726289 0.000000 O\n0.000000 0.755813 0.500000 O\n0.500000 0.254177 0.000000 O\n0.500000 0.249206 0.500000 O\n0.500000 0.745823 0.000000 O\n0.500000 0.750794 0.500000 O\n",
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{
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"structure_string": "Li4 Co6 Sn2 O16\n1.0\n2.896631 -5.017112 0.000000\n2.896631 5.017112 0.000000\n0.000000 0.000000 9.519640\nLi Co Sn O\n4 6 2 16\ndirect\n0.333333 0.666667 0.889686 Li\n0.000000 0.000000 0.996766 Li\n0.000000 0.000000 0.496766 Li\n0.666667 0.333333 0.389686 Li\n0.169810 0.339620 0.214929 Co\n0.660380 0.830190 0.214929 Co\n0.169810 0.830190 0.214929 Co\n0.830190 0.169810 0.714929 Co\n0.339620 0.169810 0.714929 Co\n0.830190 0.660380 0.714929 Co\n0.333333 0.666667 0.493237 Sn\n0.666667 0.333333 0.993237 Sn\n0.157582 0.315163 0.605976 O\n0.483941 0.516059 0.330110 O\n0.333333 0.666667 0.113305 O\n0.000000 0.000000 0.307158 O\n0.000000 0.000000 0.807158 O\n0.684837 0.842418 0.605976 O\n0.032119 0.516059 0.330110 O\n0.483941 0.967881 0.330110 O\n0.842418 0.157582 0.105976 O\n0.157582 0.842418 0.605976 O\n0.516059 0.032119 0.830110 O\n0.967881 0.483941 0.830110 O\n0.666667 0.333333 0.613305 O\n0.315163 0.157582 0.105976 O\n0.516059 0.483941 0.830110 O\n0.842418 0.684837 0.105976 O\n",
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{
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{
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"id": "mp-758794",
"created_at": "2022-09-04T14:43:17.259841Z",
"structure_string": "Li10 Fe10 O24\n1.0\n5.099790 0.000000 0.000000\n0.648687 9.096303 0.000000\n0.776074 1.049362 9.371786\nLi Fe O\n10 10 24\ndirect\n0.268411 0.084095 0.000182 Li\n0.382995 0.535112 0.244606 Li\n0.351098 0.859455 0.262450 Li\n0.515571 0.333608 0.493793 Li\n0.473059 0.674367 0.496596 Li\n0.765232 0.575169 0.002134 Li\n0.736218 0.917394 0.008678 Li\n0.891243 0.033943 0.253679 Li\n0.904694 0.385926 0.239407 Li\n0.992215 0.170368 0.491860 Li\n0.005429 0.506811 0.498119 Fe\n0.130685 0.290188 0.751050 Fe\n0.106083 0.963686 0.745724 Fe\n0.251013 0.741350 0.003090 Fe\n0.369802 0.212687 0.247601 Fe\n0.518764 0.000167 0.496267 Fe\n0.590219 0.462715 0.754350 Fe\n0.760171 0.245273 0.006768 Fe\n0.644561 0.790996 0.747572 Fe\n0.859044 0.713348 0.252866 Fe\n0.069463 0.215167 0.137069 O\n0.062942 0.590328 0.119437 O\n0.050731 0.868051 0.136018 O\n0.155691 0.665069 0.384232 O\n0.238171 0.042009 0.364127 O\n0.200381 0.354350 0.368226 O\n0.268343 0.131122 0.634057 O\n0.300465 0.463228 0.625608 O\n0.352728 0.844461 0.615880 O\n0.581406 0.089078 0.110693 O\n0.442842 0.295238 0.859467 O\n0.579426 0.366039 0.138521 O\n0.402889 0.910000 0.886548 O\n0.466008 0.622328 0.873209 O\n0.559594 0.723969 0.129371 O\n0.662095 0.166647 0.386743 O\n0.723422 0.536466 0.366864 O\n0.676385 0.850402 0.364210 O\n0.762102 0.621538 0.638384 O\n0.837544 0.343888 0.613523 O\n0.798798 0.968347 0.627868 O\n0.887799 0.409408 0.882500 O\n0.962226 0.119820 0.878982 O\n0.945279 0.797404 0.864884 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 3.8647710422638464,
"density_atomic": 0.10120759433139064,
"volume": 434.7499838394333,
"volume_molar": 5.950285450201801,
"formula_full": "Li10 Fe10 O24",
"formula_reduced": "Li5Fe5O12",
"formula_anonymous": "A5B5C12",
"energy": -297.57804692,
"energy_per_atom": -6.7631374300000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.53004692,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.0013985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.747000Z",
"spacegroup": 1
}
]
}