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{
"id": "jvasp-110658",
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"structure_string": "K2 Li1 Lu1 Cl6\n1.0\n6.189549 -0.000000 3.573538\n2.063183 5.835563 3.573538\n-0.000000 -0.000000 7.147075\nK Li Lu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Li\n0.000000 0.000000 0.000000 Lu\n0.747394 0.252606 0.252607 Cl\n0.252606 0.252606 0.747395 Cl\n0.252606 0.747393 0.747395 Cl\n0.252606 0.747393 0.252607 Cl\n0.747394 0.252606 0.747395 Cl\n0.747394 0.747393 0.252607 Cl\n",
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{
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{
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"updated_at": "2022-09-04T14:37:34.917991Z",
"structure_string": "K1 Li6 Ir1 O6\n1.0\n5.190485 0.017253 -1.045276\n-1.280055 5.030198 -1.045276\n0.013366 0.017253 5.294672\nK Li Ir O\n1 6 1 6\ndirect\n0.500000 0.500000 0.499999 K\n0.339573 -0.000001 0.660427 Li\n0.000001 0.660427 0.339572 Li\n0.339573 0.660427 -0.000001 Li\n0.000001 0.339573 0.660427 Li\n0.660427 -0.000001 0.339572 Li\n0.660427 0.339573 -0.000001 Li\n0.000000 0.000000 0.000000 Ir\n0.724536 0.081440 0.724536 O\n0.724537 0.724537 0.081439 O\n0.275464 0.918560 0.275462 O\n0.275464 0.275463 0.918559 O\n0.918559 0.275463 0.275462 O\n0.081442 0.724537 0.724536 O\n",
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{
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"updated_at": "2022-09-04T14:38:34.165393Z",
"structure_string": "K6 Li2 Ir2 O8\n1.0\n5.772843 0.022965 1.071565\n1.203958 7.087611 0.723115\n0.025122 0.018713 7.225348\nK Li Ir O\n6 2 2 8\ndirect\n0.977441 0.934050 0.756031 K\n0.750000 0.404127 0.595874 K\n0.477441 0.756029 0.934052 K\n0.522559 0.243970 0.065950 K\n0.022559 0.065949 0.243970 K\n0.250000 0.595872 0.404128 K\n0.250000 0.269436 0.730564 Li\n0.750000 0.730562 0.269438 Li\n0.500000 -0.000001 0.500001 Ir\n0.000000 0.500000 0.000000 Ir\n0.760831 0.793468 0.518882 O\n0.529709 0.088082 0.736904 O\n0.260831 0.518880 0.793470 O\n0.029709 0.736903 0.088083 O\n0.470291 0.911916 0.263098 O\n0.970290 0.263096 0.911918 O\n0.739168 0.481118 0.206532 O\n0.239168 0.206531 0.481120 O\n",
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{
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"updated_at": "2022-09-04T14:36:33.844521Z",
"structure_string": "K2 Li1 In1 F6\n1.0\n5.062035 0.000000 2.922567\n1.687345 4.772532 2.922567\n0.000000 0.000000 5.845135\nK Li In F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500001 Li\n0.000000 0.000000 0.000000 In\n0.746708 0.253291 0.253292 F\n0.253290 0.253291 0.746709 F\n0.253290 0.746709 0.746710 F\n0.253290 0.746709 0.253292 F\n0.746708 0.253291 0.746709 F\n0.746708 0.746709 0.253292 F\n",
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{
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"created_at": "2022-09-04T14:38:26.295102Z",
"updated_at": "2022-09-04T14:38:26.295126Z",
"structure_string": "K2 Li1 In1 Cl6\n1.0\n6.159995 -0.000000 3.556475\n2.053332 5.807699 3.556475\n-0.000000 -0.000000 7.112950\nK Li In Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 In\n0.749171 0.250830 0.250829 Cl\n0.250830 0.250830 0.749169 Cl\n0.250830 0.749169 0.749169 Cl\n0.250830 0.749170 0.250829 Cl\n0.749171 0.250830 0.749169 Cl\n0.749171 0.749170 0.250828 Cl\n",
"nsites": 10,
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{
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"created_at": "2022-09-04T14:37:58.261115Z",
"updated_at": "2022-09-04T14:37:58.261141Z",
"structure_string": "K1 Li1 I1 Cl1\n1.0\n4.263189 0.000000 -0.000000\n0.000000 4.263189 0.000000\n0.000000 0.000000 6.699364\nK Li I Cl\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 I\n0.000000 0.000000 0.500000 Cl\n",
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{
"id": "jvasp-12578",
"created_at": "2022-09-04T14:37:11.639229Z",
"updated_at": "2022-09-04T14:37:11.639254Z",
"structure_string": "K2 Li4 H6 O6\n1.0\n0.000000 5.127244 -0.214047\n5.553222 0.000000 0.000000\n0.000000 -0.419879 -6.962547\nK Li H O\n2 4 6 6\ndirect\n0.778693 0.250000 0.499522 K\n0.221307 0.750000 0.500479 K\n0.637233 0.549066 0.134627 Li\n0.637233 0.950933 0.134627 Li\n0.362766 0.450933 0.865374 Li\n0.362766 0.049067 0.865374 Li\n0.787947 0.250000 0.936450 H\n0.212052 0.750000 0.063551 H\n0.833741 0.750000 0.805239 H\n0.166258 0.250000 0.194762 H\n0.776048 0.750000 0.704345 H\n0.223952 0.250000 0.295656 H\n0.907945 0.750000 0.208075 O\n0.092054 0.250000 0.791926 O\n0.700849 0.750000 0.365568 O\n0.375522 0.750000 0.991508 O\n0.299150 0.250000 0.634433 O\n0.624477 0.250000 0.008493 O\n",
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{
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"created_at": "2022-09-04T14:35:40.820307Z",
"updated_at": "2022-09-04T14:35:40.820332Z",
"structure_string": "K20 Li4 Ge8 O28\n1.0\n6.243568 0.018221 0.000000\n-2.705697 9.967396 0.000000\n0.000000 0.000000 15.875680\nK Li Ge O\n20 4 8 28\ndirect\n0.829648 0.582122 0.433126 K\n0.170662 0.388567 0.155473 K\n0.495714 0.264159 0.870436 K\n0.788818 0.090304 0.165600 K\n0.995714 0.764159 0.629564 K\n0.829338 0.611434 0.844527 K\n0.504286 0.735842 0.129564 K\n0.329338 0.111434 0.655473 K\n0.820845 0.078700 0.556827 K\n0.670662 0.888567 0.344527 K\n0.004286 0.235841 0.370436 K\n0.320844 0.578701 0.943173 K\n0.288818 0.590304 0.334400 K\n0.711182 0.409696 0.665600 K\n0.329648 0.082122 0.066874 K\n0.179155 0.921300 0.443173 K\n0.211181 0.909696 0.834400 K\n0.679156 0.421300 0.056827 K\n0.670352 0.917878 0.933126 K\n0.170352 0.417878 0.566874 K\n0.399964 0.104867 0.279609 Li\n0.100036 0.395133 0.779609 Li\n0.899964 0.604867 0.220391 Li\n0.600036 0.895133 0.720391 Li\n0.616318 0.388724 0.265658 Ge\n0.383682 0.611276 0.734342 Ge\n0.508720 0.244610 0.446793 Ge\n0.116318 0.888724 0.234342 Ge\n0.883682 0.111276 0.765658 Ge\n0.491280 0.755390 0.553207 Ge\n0.008719 0.744610 0.053207 Ge\n0.991281 0.255390 0.946793 Ge\n0.438338 0.889646 0.612689 O\n0.561662 0.110355 0.387311 O\n0.593345 0.070474 0.783183 O\n0.739432 0.325830 0.509126 O\n0.239432 0.825831 0.990874 O\n0.464703 0.370984 0.367691 O\n0.435332 0.466210 0.782053 O\n0.760568 0.174170 0.009126 O\n0.490104 0.752195 0.798534 O\n0.035297 0.129016 0.867691 O\n0.964703 0.870984 0.132309 O\n0.245493 0.307232 0.002288 O\n0.938338 0.389645 0.887311 O\n0.406655 0.929526 0.216817 O\n0.564668 0.533790 0.217947 O\n0.745493 0.807232 0.497712 O\n0.254507 0.192768 0.502288 O\n0.509896 0.247805 0.201466 O\n0.009895 0.747805 0.298534 O\n0.906655 0.429526 0.283183 O\n0.093345 0.570474 0.716817 O\n0.935331 0.966210 0.717947 O\n0.990104 0.252195 0.701466 O\n0.061662 0.610355 0.112689 O\n0.754507 0.692768 0.997712 O\n0.064668 0.033790 0.282053 O\n0.535297 0.629016 0.632309 O\n0.260568 0.674170 0.490874 O\n",
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{
"id": "jvasp-22973",
"created_at": "2022-09-04T14:37:32.801063Z",
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"structure_string": "K8 Li12 Ga4 O16\n1.0\n0.000000 5.540330 0.009321\n8.778813 0.000000 0.000000\n0.000000 -3.978904 -10.209076\nK Li Ga O\n8 12 4 16\ndirect\n0.296982 0.992635 0.138964 K\n0.703019 0.492635 0.361036 K\n0.703020 0.007365 0.861036 K\n0.296982 0.507365 0.638964 K\n0.280301 0.724835 0.392048 K\n0.719699 0.224835 0.107953 K\n0.719700 0.275165 0.607953 K\n0.280302 0.775164 0.892048 K\n0.374048 0.508881 0.070780 Li\n0.374048 0.991118 0.570780 Li\n0.625954 0.491118 0.929220 Li\n0.092939 0.463555 0.203529 Li\n0.907062 0.963555 0.296471 Li\n0.625953 0.008881 0.429220 Li\n0.092939 0.036445 0.703530 Li\n0.381774 0.238463 0.299067 Li\n0.618227 0.738463 0.200933 Li\n0.618227 0.761537 0.700933 Li\n0.381774 0.261537 0.799067 Li\n0.907063 0.536445 0.796471 Li\n0.101255 0.211798 0.436948 Ga\n0.898745 0.711797 0.063053 Ga\n0.101256 0.288202 0.936948 Ga\n0.898746 0.788202 0.563053 Ga\n0.220016 0.106606 0.885555 O\n0.257378 0.049198 0.376478 O\n0.220016 0.393393 0.385555 O\n0.742623 0.549197 0.123523 O\n0.779985 0.893393 0.114445 O\n0.779985 0.606606 0.614445 O\n0.233659 0.310674 0.120578 O\n0.256065 0.677438 0.143087 O\n0.766343 0.689325 0.879423 O\n0.233659 0.189325 0.620578 O\n0.743935 0.177438 0.356913 O\n0.256066 0.822562 0.643087 O\n0.743936 0.322562 0.856914 O\n0.742624 0.950802 0.623523 O\n0.766342 0.810674 0.379422 O\n0.257378 0.450802 0.876478 O\n",
"nsites": 40,
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{
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"created_at": "2022-09-04T14:38:39.471991Z",
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"structure_string": "K2 Li1 Ga1 F6\n1.0\n4.882862 0.000000 2.819121\n1.627620 4.603606 2.819121\n0.000000 0.000000 5.638243\nK Li Ga F\n2 1 1 6\ndirect\n0.749999 0.750001 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 Ga\n0.758424 0.241575 0.241575 F\n0.241575 0.241575 0.758424 F\n0.241575 0.758426 0.758424 F\n0.241575 0.758426 0.241575 F\n0.758424 0.241575 0.758424 F\n0.758424 0.758426 0.241575 F\n",
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{
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"structure_string": "K8 Li12 Fe4 O16\n1.0\n5.485862 0.000000 -0.828053\n0.000000 8.740557 0.000000\n-0.002628 0.000000 10.359542\nK Li Fe O\n8 12 4 16\ndirect\n0.843213 0.992764 0.138484 K\n0.156786 0.007237 0.861516 K\n0.343213 0.507237 0.638484 K\n0.611867 0.773903 0.891995 K\n0.888132 0.273903 0.608005 K\n0.388132 0.226097 0.108005 K\n0.111868 0.726097 0.391995 K\n0.656786 0.492763 0.361516 K\n0.421343 0.261969 0.800211 Li\n0.801415 0.006205 0.429488 Li\n0.921343 0.238031 0.300211 Li\n0.605887 0.032143 0.702480 Li\n0.894112 0.532144 0.797520 Li\n0.394112 0.967857 0.297520 Li\n0.105888 0.467857 0.202480 Li\n0.301415 0.493795 0.929488 Li\n0.198584 0.993795 0.570512 Li\n0.698584 0.506206 0.070512 Li\n0.578656 0.738031 0.199789 Li\n0.078656 0.761969 0.699789 Li\n0.662667 0.786818 0.562923 Fe\n0.837332 0.286818 0.937077 Fe\n0.337332 0.213182 0.437077 Fe\n0.162667 0.713183 0.062923 Fe\n0.163647 0.395469 0.384557 O\n0.113848 0.324764 0.854785 O\n0.386151 0.824764 0.645215 O\n0.886151 0.675237 0.145215 O\n0.613848 0.175236 0.354785 O\n0.386661 0.189702 0.621505 O\n0.113338 0.689702 0.878494 O\n0.613338 0.810299 0.378495 O\n0.663647 0.104531 0.884557 O\n0.836352 0.604531 0.615443 O\n0.619448 0.451443 0.877511 O\n0.880551 0.951444 0.622489 O\n0.380551 0.548557 0.122489 O\n0.119449 0.048557 0.377511 O\n0.336352 0.895469 0.115443 O\n0.886661 0.310299 0.121506 O\n",
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"elements": [
"K",
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-K-Li-O",
"density": 2.92665773553602,
"density_atomic": 0.0805289576995548,
"volume": 496.7157298773921,
"volume_molar": 7.478230107569483,
"formula_full": "K8 Li12 Fe4 O16",
"formula_reduced": "K2Li3FeO4",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 1.4110985499999995,
"spacegroup": 14
}
]
}