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{
"id": "mp-753366",
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{
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{
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{
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"structure_string": "Li4 V2 Si2 O8\n1.0\n5.801033 0.000000 0.000000\n0.000000 4.828909 0.000000\n0.000000 4.789342 6.326307\nLi V Si O\n4 2 2 8\ndirect\n0.854700 0.506753 0.002075 Li\n0.694339 0.764396 0.244126 Li\n0.145300 0.506753 0.502075 Li\n0.305661 0.764396 0.744126 Li\n0.348744 0.270404 0.260568 V\n0.651256 0.270404 0.760568 V\n0.165168 0.992919 0.999022 Si\n0.834832 0.992919 0.499022 Si\n0.319389 0.865180 0.214251 O\n0.700583 0.314187 0.282223 O\n0.838166 0.653585 0.496735 O\n0.102962 0.101176 0.502302 O\n0.680611 0.865180 0.714251 O\n0.299417 0.314187 0.782223 O\n0.897038 0.101176 0.002302 O\n0.161834 0.653585 0.996735 O\n",
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{
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"structure_string": "Li3 Mn1 Si2 O7\n1.0\n4.665344 0.000000 0.000000\n-2.315661 4.826697 0.000000\n-0.100486 -1.265465 6.639025\nLi Mn Si O\n3 1 2 7\ndirect\n0.713883 0.422572 0.150919 Li\n0.837437 0.704485 0.551692 Li\n0.284351 0.569679 0.832160 Li\n0.000615 0.007086 0.011777 Mn\n0.584593 0.155144 0.712453 Si\n0.438362 0.841780 0.289328 Si\n0.750106 0.087814 0.208150 O\n0.882835 0.440639 0.689639 O\n0.371773 0.231333 0.886716 O\n0.688013 0.919573 0.784968 O\n0.513826 0.587727 0.324224 O\n0.340159 0.982128 0.502663 O\n0.134973 0.749934 0.117251 O\n",
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{
"id": "mp-753371",
"created_at": "2022-09-04T14:41:09.128388Z",
"structure_string": "Li4 Cu4 S4\n1.0\n-5.083466 5.083466 2.382237\n5.083466 -5.083466 2.382237\n5.083466 5.083466 -2.382237\nLi Cu S\n4 4 4\ndirect\n0.155912 0.500000 0.655912 Li\n0.500000 0.155912 0.655912 Li\n0.500000 0.844088 0.344088 Li\n0.844088 0.500000 0.344088 Li\n0.854834 0.145166 0.000000 Cu\n0.854834 0.854834 0.709668 Cu\n0.145166 0.145166 0.290332 Cu\n0.145166 0.854834 0.000000 Cu\n0.702054 0.000000 0.702054 S\n0.000000 0.702054 0.702054 S\n0.000000 0.297946 0.297946 S\n0.297946 0.000000 0.297946 S\n",
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"formula_full": "Li4 Cu4 S4",
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{
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"created_at": "2022-09-04T14:44:01.363755Z",
"structure_string": "Li1 V1 F4\n1.0\n-1.987506 1.987506 4.928155\n1.987506 -1.987506 4.928155\n1.987506 1.987506 -4.928155\nLi V F\n1 1 4\ndirect\n0.750000 0.250000 0.500000 Li\n0.000000 0.000000 0.000000 V\n0.802648 0.802648 0.000000 F\n0.197352 0.197352 0.000000 F\n0.981938 0.481938 0.500000 F\n0.518062 0.018062 0.500000 F\n",
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{
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"structure_string": "Li4 V4 Si4 O16\n1.0\n0.000001 0.000003 4.906992\n9.158409 0.000085 0.000001\n0.000033 6.311082 0.000003\nLi V Si O\n4 4 4 16\ndirect\n0.477858 0.166351 0.750020 Li\n0.977856 0.333657 0.249987 Li\n0.022142 0.666348 0.750021 Li\n0.522141 0.833652 0.249986 Li\n0.000061 0.000029 0.499919 V\n0.499915 0.500006 0.499920 V\n0.999915 0.000010 0.000055 V\n0.500128 0.499902 0.000041 V\n0.476769 0.178160 0.249917 Si\n0.976766 0.321849 0.750084 Si\n0.023233 0.678154 0.249916 Si\n0.523230 0.821842 0.750088 Si\n0.802313 0.124677 0.249977 O\n0.302314 0.375327 0.750028 O\n0.697683 0.624676 0.249977 O\n0.197686 0.875331 0.750028 O\n0.909123 0.141648 0.749975 O\n0.409129 0.358350 0.250028 O\n0.590867 0.641651 0.749976 O\n0.090876 0.858357 0.250028 O\n0.329213 0.118602 0.035078 O\n0.329190 0.118570 0.464920 O\n0.829228 0.381401 0.964923 O\n0.829199 0.381437 0.535094 O\n0.170777 0.618599 0.035087 O\n0.170796 0.618570 0.464911 O\n0.670810 0.881436 0.535087 O\n0.670783 0.881404 0.964930 O\n",
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{
"id": "mp-753375",
"created_at": "2022-09-04T14:42:28.417138Z",
"structure_string": "Sr6 Ir4 O14\n1.0\n2.785603 -10.573807 0.000000\n2.785603 10.573807 0.000000\n0.000000 0.000000 5.572647\nSr Ir O\n6 4 14\ndirect\n0.500000 0.500000 0.000000 Sr\n0.312610 0.687390 0.000000 Sr\n0.687390 0.312610 0.000000 Sr\n0.187390 0.812610 0.500000 Sr\n0.812610 0.187390 0.500000 Sr\n0.000000 0.000000 0.500000 Sr\n0.097332 0.902668 0.000000 Ir\n0.902668 0.097332 0.000000 Ir\n0.402668 0.597332 0.500000 Ir\n0.597332 0.402668 0.500000 Ir\n0.194071 0.805929 0.000000 O\n0.091979 0.285470 0.688752 O\n0.591979 0.785470 0.811248 O\n0.000000 0.000000 0.000000 O\n0.805929 0.194071 0.000000 O\n0.408021 0.214530 0.811248 O\n0.305929 0.694071 0.500000 O\n0.500000 0.500000 0.500000 O\n0.214530 0.408021 0.188752 O\n0.285470 0.091979 0.311248 O\n0.694071 0.305929 0.500000 O\n0.714530 0.908021 0.311248 O\n0.908021 0.714530 0.688752 O\n0.785470 0.591979 0.188752 O\n",
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{
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"structure_string": "Li10 Ni2 O2 F10\n1.0\n0.000000 -2.054997 -2.055001\n-0.000006 4.109562 -4.109570\n12.401965 -0.000011 0.000013\nLi Ni O F\n10 2 2 10\ndirect\n0.500053 0.250046 0.499988 Li\n0.500053 0.750046 0.499988 Li\n0.500020 0.250012 0.169314 Li\n0.500020 0.750017 0.169314 Li\n0.500018 0.250011 0.830700 Li\n0.500018 0.750016 0.830700 Li\n0.000056 0.000047 0.337509 Li\n0.000056 0.500047 0.337510 Li\n0.000055 0.000046 0.662479 Li\n0.000055 0.500046 0.662478 Li\n0.999825 0.999850 0.000025 Ni\n0.999821 0.499846 0.000030 Ni\n0.499804 0.249840 0.000028 O\n0.499807 0.749815 0.000028 O\n0.000033 0.000041 0.499976 F\n0.000033 0.500041 0.499976 F\n0.000020 0.000013 0.174582 F\n0.000020 0.500013 0.174571 F\n0.000012 0.000010 0.825432 F\n0.000012 0.500010 0.825443 F\n0.500057 0.250050 0.336291 F\n0.500057 0.750051 0.336291 F\n0.500049 0.250043 0.663673 F\n0.500049 0.750044 0.663673 F\n",
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{
"id": "mp-753378",
"created_at": "2022-09-04T14:48:22.311417Z",
"structure_string": "Ta2 Ga2 O8\n1.0\n4.670979 0.000000 0.000000\n0.000000 5.007901 0.000000\n0.000000 0.000000 5.650893\nTa Ga O\n2 2 8\ndirect\n0.000000 0.000000 0.820066 Ta\n0.500000 0.000000 0.320066 Ta\n0.000000 0.500000 0.169742 Ga\n0.500000 0.500000 0.669742 Ga\n0.773247 0.168436 0.115393 O\n0.772783 0.676948 0.889703 O\n0.727217 0.676948 0.389703 O\n0.726753 0.168436 0.615393 O\n0.272783 0.323052 0.389703 O\n0.273247 0.831564 0.615393 O\n0.226753 0.831564 0.115393 O\n0.227217 0.323052 0.889703 O\n",
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{
"id": "mp-753379",
"created_at": "2022-09-04T14:40:27.154478Z",
"structure_string": "Li28 V4 O16 F8\n1.0\n5.419093 0.005719 0.097502\n2.695177 5.305802 0.096339\n-2.194580 -0.027293 18.450214\nLi V O F\n28 4 16 8\ndirect\n0.522537 0.993305 0.376002 Li\n0.022818 0.493283 0.875998 Li\n0.205082 0.341568 0.033053 Li\n0.705435 0.841453 0.533085 Li\n0.622278 0.952778 0.094820 Li\n0.122775 0.452807 0.594914 Li\n0.122455 0.781516 0.155571 Li\n0.622929 0.281560 0.655657 Li\n0.545995 0.376674 0.223356 Li\n0.046370 0.876554 0.723434 Li\n0.746765 0.253451 0.373939 Li\n0.246793 0.753499 0.873958 Li\n0.423229 0.590388 0.053806 Li\n0.923501 0.090266 0.553813 Li\n0.069929 0.910404 0.441775 Li\n0.569825 0.410552 0.941755 Li\n0.811128 0.252933 0.123884 Li\n0.311646 0.752753 0.623946 Li\n0.972929 0.066095 0.272591 Li\n0.473077 0.566035 0.772675 Li\n0.326860 0.705970 0.335013 Li\n0.827036 0.206053 0.835061 Li\n0.868899 0.583301 0.410303 Li\n0.368987 0.083439 0.910366 Li\n0.280704 0.166079 0.480075 Li\n0.780523 0.666190 0.980029 Li\n0.161558 0.332098 0.299857 Li\n0.661902 0.832074 0.799918 Li\n0.001723 0.999551 0.999343 V\n0.213946 0.288497 0.755951 V\n0.501954 0.499302 0.499369 V\n0.713738 0.788665 0.255947 V\n0.476555 0.799142 0.444391 O\n0.976454 0.299168 0.944376 O\n0.347171 0.982059 0.283304 O\n0.847518 0.481907 0.783273 O\n0.761487 0.027500 0.190525 O\n0.261825 0.527355 0.690518 O\n0.888642 0.890994 0.348722 O\n0.388600 0.391032 0.848695 O\n0.609746 0.226688 0.029531 O\n0.110073 0.726641 0.529566 O\n0.893046 0.284094 0.469562 O\n0.392865 0.784292 0.969622 O\n0.768191 0.457805 0.301845 O\n0.268341 0.957804 0.801883 O\n0.021886 0.708655 0.054719 O\n0.522094 0.208616 0.554743 O\n0.173814 0.104340 0.093376 F\n0.674364 0.604166 0.593382 F\n0.568575 0.603848 0.152130 F\n0.068894 0.103742 0.652164 F\n0.172501 0.557464 0.237418 F\n0.672893 0.057373 0.737440 F\n0.352967 0.359068 0.398452 F\n0.852941 0.859060 0.898474 F\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.5191474883858893,
"density_atomic": 0.10539211380540174,
"volume": 531.3490542888209,
"volume_molar": 5.714033567178858,
"formula_full": "Li28 V4 O16 F8",
"formula_reduced": "Li7V(O2F)2",
"formula_anonymous": "AB2C4D7",
"energy": -319.02263934,
"energy_per_atom": -5.696832845357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.53463934,
"band_gap": 0.6600000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.999854,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.396000Z",
"spacegroup": 1
}
]
}