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{
"id": "jvasp-47042",
"created_at": "2022-09-04T14:38:05.235780Z",
"updated_at": "2022-09-04T14:38:05.235789Z",
"structure_string": "Li4 Ni6 O2 F12\n1.0\n5.936987 -0.012280 -0.015637\n1.226637 6.397921 -0.008743\n2.758430 2.635522 6.819575\nLi Ni O F\n4 6 2 12\ndirect\n0.316242 0.855821 0.468467 Li\n0.126164 0.301043 0.069490 Li\n0.873837 0.698957 0.930510 Li\n0.683759 0.144179 0.531532 Li\n0.781474 0.569613 0.655451 Ni\n0.925483 0.837172 0.220107 Ni\n0.352382 0.726055 0.931193 Ni\n0.647620 0.273945 0.068806 Ni\n0.074519 0.162828 0.779892 Ni\n0.218528 0.430386 0.344548 Ni\n0.068615 0.584993 0.136261 O\n0.931386 0.415006 0.863738 O\n0.539663 0.562959 0.133972 F\n0.095640 0.705700 0.436821 F\n0.460338 0.437041 0.866028 F\n0.626712 0.719543 0.438502 F\n0.771672 0.986783 0.000596 F\n0.173145 0.863522 0.727654 F\n0.323319 0.153458 0.269960 F\n0.676682 0.846542 0.730039 F\n0.826856 0.136478 0.272346 F\n0.228329 0.013217 0.999404 F\n0.373290 0.280457 0.561497 F\n0.904361 0.294300 0.563179 F\n",
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{
"id": "jvasp-28628",
"created_at": "2022-09-04T14:38:05.026791Z",
"updated_at": "2022-09-04T14:38:05.026829Z",
"structure_string": "Mo1 W3 Se6 S2\n1.0\n3.293261 0.000000 0.000000\n-1.646631 2.852055 -0.000010\n0.000000 -0.000118 35.053201\nMo W Se S\n1 3 6 2\ndirect\n0.333316 0.666632 0.096796 Mo\n0.333316 0.666633 0.468719 W\n0.666689 0.333378 0.279177 W\n0.666680 0.333361 0.658224 W\n0.333357 0.666716 0.327536 Se\n0.333346 0.666695 0.706529 Se\n0.666647 0.333294 0.420360 Se\n0.666654 0.333307 0.517077 Se\n0.333351 0.666705 0.230823 Se\n0.333346 0.666692 0.609858 Se\n0.666649 0.333297 0.053043 S\n0.666650 0.333300 0.140605 S\n",
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{
"id": "jvasp-44355",
"created_at": "2022-09-04T14:38:06.344895Z",
"updated_at": "2022-09-04T14:38:06.344922Z",
"structure_string": "Li6 Mn2 Al4 O12\n1.0\n5.245438 0.006461 -0.023450\n-0.063217 -5.849733 -0.018561\n-1.383712 -0.017504 -7.642574\nLi Mn Al O\n6 2 4 12\ndirect\n0.164753 0.835406 0.082481 Li\n-0.002565 0.660380 0.756978 Li\n0.328914 0.654203 0.401113 Li\n0.671087 0.345796 0.598887 Li\n0.002565 0.339619 0.243022 Li\n0.835247 0.164593 0.917519 Li\n0.504860 0.829136 0.738988 Mn\n0.495140 0.170863 0.261011 Mn\n0.328485 0.332700 0.915239 Al\n0.159259 0.176193 0.582383 Al\n0.840741 0.823806 0.417617 Al\n0.671515 0.667299 0.084761 Al\n0.474665 0.170057 0.757607 O\n0.171152 0.860133 0.577592 O\n0.525335 0.829942 0.242392 O\n0.801330 0.822131 0.914391 O\n0.679475 0.680196 0.573675 O\n0.975458 0.677036 0.251463 O\n0.345720 0.647377 0.921256 O\n0.654280 0.352622 0.078743 O\n0.024542 0.322963 0.748536 O\n0.320525 0.319803 0.426325 O\n0.198670 0.177868 0.085608 O\n0.828848 0.139866 0.422407 O\n",
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"formula_full": "Li6 Mn2 Al4 O12",
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{
"id": "jvasp-43542",
"created_at": "2022-09-04T14:35:43.753130Z",
"updated_at": "2022-09-04T14:35:43.753166Z",
"structure_string": "Li3 Y1 Ni2 O6\n1.0\n2.594826 4.572690 0.069474\n-2.594826 4.572690 -0.069474\n-1.647363 0.000000 4.873991\nLi Y Ni O\n3 1 2 6\ndirect\n0.195126 0.195125 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.804875 0.804874 0.500000 Li\n0.000000 0.000000 0.000000 Y\n0.334034 0.334034 0.000000 Ni\n0.665966 0.665966 -0.000000 Ni\n0.302106 0.697894 0.766753 O\n0.069473 0.563326 0.230608 O\n0.436674 0.930527 0.230608 O\n0.930528 0.436673 0.769392 O\n0.563326 0.069472 0.769392 O\n0.697894 0.302106 0.233246 O\n",
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{
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"created_at": "2022-09-04T14:35:44.888896Z",
"updated_at": "2022-09-04T14:35:44.888920Z",
"structure_string": "K12 Sm4 B8 O24\n1.0\n7.146667 -0.000000 0.000000\n-0.000000 9.009954 0.000000\n0.000000 0.000000 11.150036\nK Sm B O\n12 4 8 24\ndirect\n0.504510 0.302728 0.597933 K\n0.495490 0.197272 0.097933 K\n0.004510 0.197272 0.097933 K\n0.504510 0.802728 0.902067 K\n0.750000 0.938089 0.633597 K\n0.995490 0.802728 0.902067 K\n0.995490 0.302728 0.597933 K\n0.004510 0.697272 0.402067 K\n0.750000 0.438089 0.866404 K\n0.250000 0.561910 0.133597 K\n0.250000 0.061910 0.366403 K\n0.495490 0.697272 0.402067 K\n0.250000 0.128190 0.830580 Sm\n0.750000 0.371810 0.330580 Sm\n0.750000 0.871809 0.169420 Sm\n0.250000 0.628190 0.669420 Sm\n0.750000 0.091045 0.883778 B\n0.750000 0.559695 0.123680 B\n0.250000 0.908954 0.116222 B\n0.750000 0.059695 0.376320 B\n0.250000 0.440305 0.876320 B\n0.750000 0.591045 0.616222 B\n0.250000 0.940305 0.623681 B\n0.250000 0.408954 0.383778 B\n0.080998 0.369272 0.329978 O\n0.919003 0.130728 0.829978 O\n0.750000 0.618532 0.241086 O\n0.250000 0.840529 0.530508 O\n0.919003 0.630728 0.670022 O\n0.750000 0.907798 0.387380 O\n0.250000 0.381467 0.758914 O\n0.250000 0.881467 0.741086 O\n0.250000 0.092201 0.612620 O\n0.419003 0.869272 0.170022 O\n0.750000 0.407798 0.112620 O\n0.250000 0.340529 0.969493 O\n0.080998 0.869272 0.170022 O\n0.750000 0.509510 0.509947 O\n0.250000 0.490489 0.490053 O\n0.750000 0.009511 0.990054 O\n0.419003 0.369272 0.329978 O\n0.750000 0.159470 0.469493 O\n0.250000 0.592201 0.887381 O\n0.580998 0.630728 0.670022 O\n0.750000 0.659470 0.030508 O\n0.580998 0.130728 0.829978 O\n0.250000 0.990489 0.009947 O\n0.750000 0.118533 0.258914 O\n",
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{
"id": "jvasp-61695",
"created_at": "2022-09-04T14:35:44.993682Z",
"updated_at": "2022-09-04T14:35:44.993704Z",
"structure_string": "Li6 Ga2 B4 O12\n1.0\n4.961387 0.008377 0.006858\n0.022716 6.196920 -0.210078\n0.076079 2.283471 7.567800\nLi Ga B O\n6 2 4 12\ndirect\n0.676635 0.400645 0.425928 Li\n0.323367 0.599356 0.574072 Li\n0.174776 0.468089 0.239866 Li\n0.825225 0.531912 0.760134 Li\n0.833075 0.241486 0.109304 Li\n0.166927 0.758514 0.890695 Li\n0.648242 0.049524 0.768301 Ga\n0.351760 0.950476 0.231699 Ga\n0.660453 0.672828 0.071702 B\n0.339549 0.327172 0.928298 B\n0.162782 0.174984 0.587734 B\n0.837220 0.825017 0.412266 B\n0.289301 0.013671 0.720836 O\n0.780377 0.781791 0.910024 O\n0.219624 0.218210 0.089976 O\n0.880123 0.175966 0.588737 O\n0.119879 0.824034 0.411263 O\n0.301162 0.330085 0.467223 O\n0.698840 0.669915 0.532777 O\n0.794057 0.510640 0.185667 O\n0.205944 0.489360 0.814333 O\n0.389594 0.731384 0.100494 O\n0.610408 0.268617 0.899506 O\n0.710700 -0.013670 0.279164 O\n",
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{
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"structure_string": "Te6 Mo3 W1 Se2\n1.0\n3.502458 0.000000 0.000000\n-1.751229 3.033216 0.000056\n0.000000 0.000598 37.379188\nTe Mo W Se\n6 3 1 2\ndirect\n0.333373 0.666748 0.331117 Te\n0.666761 0.333522 0.040395 Te\n0.666642 0.333282 0.425318 Te\n0.666746 0.333491 0.138612 Te\n0.666621 0.333239 0.523575 Te\n0.333389 0.666781 0.232842 Te\n0.333421 0.666843 0.089457 Mo\n0.333297 0.666595 0.474458 Mo\n0.666714 0.333427 0.281978 Mo\n0.666568 0.333136 0.657024 W\n0.333217 0.666434 0.700401 Se\n0.333256 0.666514 0.613572 Se\n",
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"created_at": "2022-09-04T14:35:41.149318Z",
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"structure_string": "Mo3 W1 Se6 S2\n1.0\n3.292134 0.000000 0.000000\n-1.646067 2.851079 -0.000004\n0.000000 -0.000177 34.978246\nMo W Se S\n3 1 6 2\ndirect\n0.333318 0.666639 0.096668 Mo\n0.666655 0.333313 0.279109 Mo\n0.666691 0.333385 0.658427 Mo\n0.333331 0.666664 0.468713 W\n0.333322 0.666647 0.327301 Se\n0.333358 0.666720 0.706569 Se\n0.666655 0.333311 0.420234 Se\n0.666675 0.333352 0.517191 Se\n0.333320 0.666642 0.230923 Se\n0.333355 0.666713 0.610223 Se\n0.666642 0.333285 0.052811 S\n0.666664 0.333328 0.140581 S\n",
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"structure_string": "Li6 Al2 B4 O12\n1.0\n4.905678 -0.002843 -0.022757\n0.041431 6.151065 -0.284205\n0.111201 2.386319 7.515209\nLi Al B O\n6 2 4 12\ndirect\n0.679817 0.394927 0.428058 Li\n0.320183 0.605075 0.571942 Li\n0.175345 0.469663 0.238363 Li\n0.824655 0.530339 0.761636 Li\n0.831676 0.236682 0.111364 Li\n0.168324 0.763320 0.888635 Li\n0.650594 0.051822 0.771599 Al\n0.349406 0.948180 0.228400 Al\n0.659687 0.677320 0.070811 B\n0.340313 0.322681 0.929188 B\n0.164900 0.172555 0.588469 B\n0.835100 0.827446 0.411531 B\n0.310106 0.013055 0.715755 O\n0.775646 0.793134 0.909170 O\n0.224354 0.206868 0.090829 O\n0.880288 0.163623 0.600861 O\n0.119712 0.836379 0.399138 O\n0.294036 0.335013 0.466156 O\n0.705965 0.664989 0.533844 O\n0.792270 0.509311 0.182722 O\n0.207730 0.490690 0.817277 O\n0.388482 0.740058 0.104009 O\n0.611518 0.259944 0.895991 O\n0.689894 -0.013054 0.284245 O\n",
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{
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"created_at": "2022-09-04T14:35:40.909079Z",
"updated_at": "2022-09-04T14:35:40.909102Z",
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{
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"created_at": "2022-09-04T14:35:50.914414Z",
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"structure_string": "Te6 Mo3 W1 S2\n1.0\n3.477378 0.000003 0.000000\n-1.738685 3.011358 -0.000018\n-0.000002 -0.000233 38.874838\nTe Mo W S\n6 3 1 2\ndirect\n0.333354 0.666710 0.704762 Te\n0.666645 0.333287 0.046784 Te\n0.666646 0.333291 0.421726 Te\n0.666645 0.333290 0.141497 Te\n0.666645 0.333287 0.517156 Te\n0.333353 0.666708 0.610268 Te\n0.333318 0.666636 0.093976 Mo\n0.666686 0.333372 0.281812 Mo\n0.666675 0.333351 0.657632 Mo\n0.333320 0.666639 0.469554 W\n0.333358 0.666717 0.319887 S\n0.333356 0.666715 0.243692 S\n",
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{
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"created_at": "2022-09-04T14:35:55.898478Z",
"updated_at": "2022-09-04T14:35:55.898502Z",
"structure_string": "Li6 Al2 B4 O12\n1.0\n4.905629 -0.020422 -0.010809\n0.065083 6.157406 -0.085337\n0.100960 2.142724 7.588650\nLi Al B O\n6 2 4 12\ndirect\n0.668359 0.263358 0.388603 Li\n0.331640 0.736643 0.611396 Li\n0.820180 0.105070 0.071932 Li\n0.179819 0.894931 0.928068 Li\n0.675319 0.969654 0.738345 Li\n0.324680 0.030347 0.261655 Li\n0.150633 0.551851 0.271629 Al\n0.849366 0.448149 0.728371 Al\n0.664929 0.672598 0.088471 B\n0.335071 0.327403 0.911528 B\n0.840324 0.822699 0.429192 B\n0.159675 0.177302 0.570807 B\n0.794036 0.835053 0.966151 O\n0.111543 0.759954 0.396011 O\n0.888457 0.240046 0.603988 O\n0.707768 0.990735 0.317288 O\n0.292231 0.009265 0.682712 O\n0.724318 0.706842 0.590806 O\n0.275682 0.293159 0.409194 O\n0.380312 0.663637 0.100875 O\n0.619688 0.336364 0.899125 O\n0.810160 0.513114 0.215759 O\n0.189839 0.486887 0.784240 O\n0.205963 0.164947 0.033849 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-Li-O",
"density": 2.387219794297198,
"density_atomic": 0.10428667573881975,
"volume": 230.13486459292923,
"volume_molar": 5.774602284842334,
"formula_full": "Li6 Al2 B4 O12",
"formula_reduced": "Li3Al(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.5393682472222223,
"spacegroup": 2
}
]
}