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{
"id": "mp-1233015",
"created_at": "2022-09-04T14:41:01.280667Z",
"structure_string": "Y4 Mg1 Bi4 O12\n1.0\n6.523754 -0.019434 0.000003\n-0.028055 6.109798 -0.000005\n0.000004 -0.000007 8.393862\nY Mg Bi O\n4 1 4 12\ndirect\n0.991875 0.987811 0.750001 Y\n0.402757 0.529201 0.250000 Y\n0.527343 0.498559 0.750000 Y\n0.046089 0.035354 0.249999 Y\n0.830165 0.551125 0.250000 Mg\n0.035850 0.463406 0.565378 Bi\n0.552627 0.011534 0.485154 Bi\n0.552627 0.011534 0.014846 Bi\n0.035850 0.463406 0.934622 Bi\n0.644008 0.343075 0.406305 O\n0.139194 0.115675 0.528471 O\n0.819627 0.830181 0.096411 O\n0.344373 0.617082 0.961545 O\n0.344374 0.617081 0.538455 O\n0.819626 0.830181 0.403589 O\n0.139193 0.115674 0.971529 O\n0.644008 0.343075 0.093695 O\n0.099136 0.400510 0.250001 O\n0.720400 0.194367 0.750000 O\n0.376840 0.909496 0.250000 O\n0.788202 0.704592 0.750000 O\n",
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{
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},
{
"id": "mp-850898",
"created_at": "2022-09-04T14:42:13.143058Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n2.074320 2.712581 -4.065840\n-3.829155 -2.675159 -4.053164\n-5.660744 5.176693 0.195988\nLi Mn B O\n2 4 4 12\ndirect\n0.904654 0.638571 0.696138 Li\n0.095349 0.361429 0.303861 Li\n0.594669 0.565081 0.177387 Mn\n0.907148 0.931418 0.317353 Mn\n0.405335 0.434921 0.822636 Mn\n0.092842 0.068582 0.682646 Mn\n0.414096 0.738636 0.491774 B\n0.585907 0.261360 0.508228 B\n0.926980 0.281627 0.995014 B\n0.073016 0.718375 0.004980 B\n0.325686 0.644593 0.986090 O\n0.674309 0.355411 0.013906 O\n0.947171 0.833418 0.871621 O\n0.052820 0.166585 0.128377 O\n0.042573 0.350583 0.828614 O\n0.957427 0.649418 0.171382 O\n0.162579 0.797415 0.518473 O\n0.837427 0.202580 0.481527 O\n0.561340 0.642950 0.628239 O\n0.438668 0.357047 0.371756 O\n0.532733 0.793196 0.323002 O\n0.467270 0.206805 0.676997 O\n",
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{
"id": "mp-17941",
"created_at": "2022-09-04T14:41:05.153236Z",
"structure_string": "Na8 B16 O28\n1.0\n6.621229 0.000000 0.000000\n-0.130303 8.765928 0.000000\n-0.816860 -0.622490 10.594867\nNa B O\n8 16 28\ndirect\n0.562151 0.081180 0.143699 Na\n0.437849 0.918820 0.856301 Na\n0.521845 0.542035 0.771351 Na\n0.478155 0.457965 0.228649 Na\n0.826951 0.658775 0.980703 Na\n0.173049 0.341225 0.019297 Na\n0.890211 0.858852 0.388432 Na\n0.109789 0.141148 0.611568 Na\n0.654091 0.252830 0.590193 B\n0.345909 0.747170 0.409807 B\n0.606551 0.812832 0.577148 B\n0.393449 0.187168 0.422852 B\n0.950368 0.443389 0.276995 B\n0.049632 0.556611 0.723005 B\n0.838157 0.059518 0.860925 B\n0.161843 0.940482 0.139075 B\n0.877099 0.319577 0.798150 B\n0.122901 0.680423 0.201850 B\n0.752874 0.239640 0.369149 B\n0.247126 0.760360 0.630851 B\n0.926967 0.824159 0.727046 B\n0.073033 0.175841 0.272954 B\n0.666508 0.277056 0.971638 B\n0.333492 0.722944 0.028362 B\n0.864524 0.133625 0.291780 O\n0.800793 0.228581 0.508232 O\n0.214322 0.599662 0.661913 O\n0.785678 0.400338 0.338087 O\n0.468141 0.794803 0.663932 O\n0.199207 0.771419 0.491768 O\n0.310735 0.685178 0.289254 O\n0.689265 0.314822 0.710746 O\n0.042874 0.837994 0.193753 O\n0.957126 0.162006 0.806247 O\n0.191091 0.624758 0.076768 O\n0.808909 0.375242 0.923232 O\n0.044617 0.408393 0.759390 O\n0.955383 0.591607 0.240610 O\n0.450178 0.214729 0.552229 O\n0.549822 0.785271 0.447771 O\n0.309580 0.885744 0.060518 O\n0.690420 0.114256 0.939482 O\n0.478126 0.683434 0.955339 O\n0.521874 0.316566 0.044661 O\n0.900930 0.658251 0.753421 O\n0.099070 0.341749 0.246579 O\n0.802677 0.855960 0.608022 O\n0.197323 0.144040 0.391978 O\n0.847790 0.905474 0.839859 O\n0.152210 0.094526 0.160141 O\n0.531859 0.205197 0.336068 O\n0.135476 0.866375 0.708220 O\n",
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{
"id": "mp-1245342",
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"structure_string": "Li2 Lu2 S4 O16\n1.0\n7.414758 0.000000 0.000000\n0.000000 7.410818 0.000000\n0.000000 0.000000 5.905944\nLi Lu S O\n2 2 4 16\ndirect\n0.500000 0.500000 0.008792 Li\n0.000000 0.000000 0.508792 Li\n0.500000 0.500000 0.508919 Lu\n0.000000 0.000000 0.008919 Lu\n0.774495 0.225354 0.508763 S\n0.225505 0.774646 0.508763 S\n0.725505 0.725354 0.008763 S\n0.274495 0.274646 0.008763 S\n0.791620 0.412533 0.592933 O\n0.208380 0.587467 0.592933 O\n0.708380 0.912533 0.092933 O\n0.291620 0.087467 0.092933 O\n0.818396 0.092228 0.694642 O\n0.181604 0.907772 0.694642 O\n0.681604 0.592228 0.194642 O\n0.318397 0.407772 0.194642 O\n0.587287 0.208321 0.424586 O\n0.412713 0.791679 0.424586 O\n0.912713 0.708321 0.924586 O\n0.087287 0.291679 0.924586 O\n0.907462 0.181431 0.322720 O\n0.092538 0.818569 0.322720 O\n0.592538 0.681431 0.822720 O\n0.407462 0.318569 0.822720 O\n",
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{
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"structure_string": "K4 Th2 F12\n1.0\n6.399352 3.713492 0.000000\n-6.399352 3.713492 0.000000\n0.000000 2.223346 6.935082\nK Th F\n4 2 12\ndirect\n0.914503 0.085497 0.750000 K\n0.242692 0.757308 0.750000 K\n0.085497 0.914503 0.250000 K\n0.757308 0.242692 0.250000 K\n0.584285 0.415715 0.750000 Th\n0.415715 0.584285 0.250000 Th\n0.897137 0.744468 0.635478 F\n0.622051 0.168369 0.627314 F\n0.102863 0.255532 0.364522 F\n0.475321 0.334308 0.107776 F\n0.665692 0.524679 0.392224 F\n0.334308 0.475321 0.607776 F\n0.168369 0.622051 0.127314 F\n0.524679 0.665692 0.892224 F\n0.377949 0.831631 0.372686 F\n0.744468 0.897137 0.135478 F\n0.255532 0.102863 0.864522 F\n0.831631 0.377949 0.872686 F\n",
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{
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"id": "mp-1028674",
"created_at": "2022-09-04T14:43:35.762024Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n1.699566 -2.943735 0.000000\n1.699566 2.943735 0.000000\n0.000000 0.000000 38.783857\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.000000 0.000000 0.330334 Te\n0.000000 0.000000 0.706091 Te\n0.000000 0.000000 0.233223 Te\n0.000000 0.000000 0.608975 Te\n0.000000 0.000000 0.469669 Mo\n0.000000 0.000000 0.093934 W\n0.333333 0.666667 0.281812 W\n0.333333 0.666667 0.657545 W\n0.333333 0.666667 0.427168 Se\n0.333333 0.666667 0.512142 Se\n0.333333 0.666667 0.055073 S\n0.333333 0.666667 0.132781 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.9044863231252975,
"density_atomic": 0.0309217103425383,
"volume": 388.07685173519883,
"volume_molar": 19.475445223725142,
"formula_full": "Te4 Mo1 W3 Se2 S2",
"formula_reduced": "Te4MoW3(SeS)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -85.42617204000001,
"energy_per_atom": -7.118847670000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.78817204,
"band_gap": 2.0474,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.333000Z",
"spacegroup": 156
}
]
}