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{
"id": "jvasp-117289",
"created_at": "2022-09-04T14:38:26.249680Z",
"updated_at": "2022-09-04T14:38:26.249706Z",
"structure_string": "Li4 Co1 Sn3 P4 O16\n1.0\n6.834042 -0.000000 0.000000\n0.000000 4.769405 0.105485\n0.000000 0.011612 10.731037\nLi Co Sn P O\n4 1 3 4 16\ndirect\n0.277885 0.950278 0.003458 Li\n0.722115 0.950278 0.003458 Li\n0.765330 0.505249 0.485628 Li\n0.234670 0.505249 0.485628 Li\n-0.000000 0.042654 0.270457 Co\n-0.000000 0.450251 0.782029 Sn\n0.500000 0.557110 0.217837 Sn\n0.500000 0.920228 0.703241 Sn\n-0.000000 0.924786 0.557578 P\n-0.000000 0.621595 0.101641 P\n0.500000 0.365232 0.928082 P\n0.500000 0.110955 0.419709 P\n0.820300 0.794542 0.628891 O\n0.500000 0.789904 0.433032 O\n0.500000 0.683041 0.946999 O\n0.178931 0.767542 0.163389 O\n0.821069 0.767542 0.163389 O\n-0.000000 0.719312 0.960961 O\n0.500000 0.207400 0.057390 O\n0.315753 0.232378 0.349811 O\n0.317035 0.257372 0.855001 O\n-0.000000 0.301402 0.118530 O\n-0.000000 0.245761 0.553478 O\n0.684246 0.232378 0.349811 O\n0.179700 0.794542 0.628891 O\n0.500000 0.246892 0.552929 O\n0.682965 0.257372 0.855001 O\n-0.000000 0.798735 0.423744 O\n",
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{
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"structure_string": "Sn1 H24 C13 O4\n1.0\n5.013811 -0.016018 0.503180\n-0.137122 6.910833 2.115181\n-0.027080 -0.100183 10.061020\nSn H C O\n1 24 13 4\ndirect\n0.972214 0.632058 0.996524 Sn\n0.520759 0.877902 0.396873 H\n0.617558 0.401756 0.181924 H\n0.936723 0.384916 0.250951 H\n0.975444 0.883337 0.744081 H\n0.081907 0.007127 0.862364 H\n0.241795 0.816559 0.522394 H\n0.876425 0.256295 0.127459 H\n0.956095 0.972929 0.313508 H\n0.084783 0.743466 0.323721 H\n0.421283 0.096091 0.152271 H\n0.142881 0.020830 0.083730 H\n0.310356 0.853686 0.795905 H\n0.462490 0.486501 0.409661 H\n0.722492 0.171994 0.444992 H\n0.916779 0.214766 0.679689 H\n-0.007304 0.420351 0.730295 H\n0.707204 0.189136 0.913365 H\n0.316426 0.397529 0.581980 H\n0.455850 0.196720 0.801889 H\n0.904917 0.499786 0.482992 H\n0.536601 0.082619 0.608405 H\n0.112787 0.146124 0.486368 H\n0.310249 0.226392 0.326433 H\n0.683911 0.617270 0.577641 H\n0.616491 0.282755 0.823049 C\n0.306004 0.125258 0.431810 C\n0.831056 0.345810 0.699284 C\n0.735302 0.474557 0.564347 C\n0.498057 0.391866 0.513368 C\n0.530576 0.184442 0.503838 C\n0.492497 0.448269 0.870060 C\n0.143107 0.894887 0.307573 C\n0.313447 0.917708 0.420893 C\n0.448527 0.815384 0.117881 C\n0.831818 0.385859 0.160574 C\n0.101834 0.876809 0.827857 C\n0.289921 0.972487 0.159669 C\n0.701809 0.835042 0.092047 O\n0.638561 0.592473 0.868648 O\n0.242007 0.433616 0.908959 O\n0.320316 0.665285 0.113014 O\n",
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"formula_full": "Sn1 H24 C13 O4",
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{
"id": "jvasp-59199",
"created_at": "2022-09-04T14:38:10.121049Z",
"updated_at": "2022-09-04T14:38:10.121076Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.058602 0.000000 0.000000\n0.000000 6.799233 0.000000\n0.000000 0.000000 10.168468\nLi Mn P O\n4 4 4 16\ndirect\n0.317513 0.787135 0.846766 Li\n0.817513 0.287135 0.653235 Li\n0.182486 0.787135 0.346765 Li\n0.682486 0.287135 0.153235 Li\n0.316843 0.286577 0.844908 Mn\n0.816843 0.786576 0.655092 Mn\n0.183156 0.286577 0.344908 Mn\n0.683156 0.786576 0.155092 Mn\n0.820008 0.036800 0.907305 P\n0.320008 0.536800 0.592696 P\n0.679991 0.036800 0.407305 P\n0.179991 0.536800 0.092695 P\n0.375899 0.029612 0.386097 O\n0.247972 0.543492 0.444728 O\n0.752028 0.043493 0.555273 O\n0.786934 0.224606 0.337886 O\n0.195251 0.349951 0.655260 O\n0.213066 0.724606 0.662114 O\n0.713066 0.224606 0.837886 O\n0.875898 0.529612 0.113904 O\n0.747972 0.043493 0.055273 O\n0.252028 0.543492 0.944728 O\n0.286934 0.724606 0.162114 O\n0.304748 0.349951 0.155260 O\n0.804748 0.849951 0.344740 O\n0.124101 0.029612 0.886097 O\n0.695251 0.849951 0.844740 O\n0.624101 0.529612 0.613904 O\n",
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{
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"created_at": "2022-09-04T14:38:19.581478Z",
"updated_at": "2022-09-04T14:38:19.581500Z",
"structure_string": "K2 Al1 Tl1 Br6\n1.0\n6.848726 -0.000000 3.954114\n2.282909 6.457041 3.954114\n-0.000000 -0.000000 7.908227\nK Al Tl Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Tl\n0.775305 0.224696 0.224695 Br\n0.224696 0.224696 0.775304 Br\n0.224696 0.775304 0.775304 Br\n0.224696 0.775304 0.224695 Br\n0.775305 0.224696 0.775304 Br\n0.775305 0.775304 0.224695 Br\n",
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"formula_full": "K2 Al1 Tl1 Br6",
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{
"id": "jvasp-13323",
"created_at": "2022-09-04T14:36:54.300753Z",
"updated_at": "2022-09-04T14:36:54.300780Z",
"structure_string": "Nd5 Cu1 Se8\n1.0\n7.688156 0.108887 -0.000006\n-2.460059 7.284759 -0.000016\n-2.614053 -3.696837 6.214471\nNd Cu Se\n5 1 8\ndirect\n0.114302 0.743508 0.873016 Nd\n0.256491 0.629507 0.370792 Nd\n0.370493 0.241284 0.626982 Nd\n0.625000 0.375000 0.250000 Nd\n0.758715 0.885698 0.129206 Nd\n0.874994 0.125005 0.749994 Cu\n0.983137 0.861170 0.507914 Se\n0.009850 0.363241 0.490103 Se\n0.480254 0.990149 0.853391 Se\n0.138831 0.146745 0.121968 Se\n0.373137 0.519745 0.009895 Se\n0.636759 0.626862 0.646608 Se\n0.524781 0.016863 0.378035 Se\n0.853256 0.475220 0.992083 Se\n",
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{
"id": "jvasp-119717",
"created_at": "2022-09-04T14:38:36.909277Z",
"updated_at": "2022-09-04T14:38:36.909301Z",
"structure_string": "Cr2 P6 O18\n1.0\n6.512582 -0.007161 -0.090337\n3.240673 5.649199 -0.090151\n-0.105243 -0.060489 9.501151\nCr P O\n2 6 18\ndirect\n0.659532 0.672201 0.499905 Cr\n0.672185 0.659517 0.999907 Cr\n0.774292 0.936237 0.762109 P\n0.936234 0.774295 0.262133 P\n0.287238 0.772582 0.738646 P\n0.772570 0.287239 0.238676 P\n0.938107 0.287151 0.749104 P\n0.287149 0.938099 0.249041 P\n0.753549 0.053297 0.248474 O\n0.053298 0.753555 0.748454 O\n0.929242 0.419324 0.882521 O\n0.419441 0.929180 0.382423 O\n0.910174 0.647056 0.135588 O\n0.647025 0.910252 0.635549 O\n0.053026 0.190171 0.246086 O\n0.190179 0.053026 0.746110 O\n0.903058 0.410200 0.612250 O\n0.755158 0.189177 0.755822 O\n0.410085 0.903094 0.112152 O\n0.690391 0.916206 0.904053 O\n0.661534 0.436260 0.366757 O\n0.436340 0.661446 0.866696 O\n0.394483 0.671829 0.597876 O\n0.671716 0.394555 0.097925 O\n0.189178 0.755154 0.255811 O\n0.916275 0.690359 0.404087 O\n",
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"formula_full": "Cr2 P6 O18",
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{
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"created_at": "2022-09-04T14:37:56.244829Z",
"updated_at": "2022-09-04T14:37:56.244838Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.345227 -0.000011 -0.000017\n-1.672623 2.897048 -0.000103\n-0.000185 -0.001361 36.083224\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.666651 0.333306 0.418676 Te\n0.666719 0.333394 0.524107 Te\n0.333300 0.666621 0.095295 Mo\n0.333341 0.666682 0.471366 Mo\n0.666650 0.333309 0.277791 W\n0.666702 0.333383 0.658438 W\n0.333358 0.666699 0.324254 Se\n0.666591 0.333233 0.049137 Se\n0.666664 0.333331 0.141507 Se\n0.333288 0.666605 0.231347 Se\n0.333395 0.666750 0.700676 S\n0.333348 0.666696 0.616153 S\n",
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"structure_string": "Li12 Bi4 O12\n1.0\n-4.438181 4.438181 4.438181\n4.438181 -4.438181 4.438181\n4.438181 4.438181 -4.438181\nLi Bi O\n12 4 12\ndirect\n0.706289 0.462457 0.000000 Li\n0.706289 0.000000 0.462457 Li\n0.756168 0.293711 0.293711 Li\n0.537543 0.537543 0.243832 Li\n0.537543 0.243832 0.537543 Li\n0.462457 0.706289 0.000000 Li\n0.462457 0.000000 0.706289 Li\n0.293711 0.293711 0.756168 Li\n0.293711 0.756168 0.293711 Li\n0.243832 0.537543 0.537543 Li\n0.000000 0.706289 0.462457 Li\n0.000000 0.462457 0.706289 Li\n0.718432 0.718432 0.718432 Bi\n0.000000 0.000000 0.281568 Bi\n0.000000 0.281568 0.000000 Bi\n0.281568 0.000000 0.000000 Bi\n0.503384 0.245912 0.000000 O\n0.503384 0.000000 0.245912 O\n0.754088 0.257472 0.754088 O\n0.754088 0.754088 0.257472 O\n0.245912 0.503384 0.000000 O\n0.245912 0.000000 0.503384 O\n0.742527 0.496615 0.496615 O\n0.000000 0.503384 0.245912 O\n0.000000 0.245912 0.503384 O\n0.496615 0.742527 0.496615 O\n0.496615 0.496615 0.742527 O\n0.257472 0.754088 0.754088 O\n",
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"formula_full": "Li12 Bi4 O12",
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{
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"structure_string": "K3 Bi1 Cl6\n1.0\n6.848467 -0.000000 3.953965\n2.282822 6.456797 3.953965\n-0.000000 -0.000000 7.907929\nK Bi Cl\n3 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.499999 K\n0.000000 0.000000 0.000000 Bi\n0.758838 0.241162 0.241161 Cl\n0.241162 0.241162 0.758838 Cl\n0.241161 0.758839 0.758838 Cl\n0.241161 0.758839 0.241161 Cl\n0.758838 0.241162 0.758838 Cl\n0.758838 0.758839 0.241161 Cl\n",
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},
{
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"created_at": "2022-09-04T14:36:33.554861Z",
"updated_at": "2022-09-04T14:36:33.554884Z",
"structure_string": "K4 Mo4 O14\n1.0\n6.425337 0.154927 2.596197\n0.064033 7.192561 0.937457\n-0.025016 -0.014236 7.554726\nK Mo O\n4 4 14\ndirect\n0.236145 0.617790 0.434877 K\n0.763855 0.382210 0.565125 K\n0.303117 0.159065 0.155290 K\n0.696882 0.840934 0.844712 K\n0.825790 0.349271 0.054183 Mo\n0.749349 0.913548 0.313751 Mo\n0.250651 0.086452 0.686250 Mo\n0.174209 0.650729 0.945818 Mo\n0.386450 0.538044 0.786189 O\n0.613549 0.461956 0.213813 O\n0.710865 0.206828 0.952635 O\n0.518932 0.089045 0.642919 O\n0.852506 0.150478 0.267044 O\n0.175097 0.230613 0.516202 O\n0.824902 0.769387 0.483800 O\n0.876319 0.814251 0.096886 O\n0.123681 0.185749 0.903116 O\n0.058613 0.469606 0.142722 O\n0.941387 0.530394 0.857279 O\n0.481067 0.910955 0.357082 O\n0.147493 0.849521 0.732957 O\n0.289134 0.793171 0.047366 O\n",
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{
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"created_at": "2022-09-04T14:37:41.876970Z",
"updated_at": "2022-09-04T14:37:41.876988Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.347755 0.000000 -0.000000\n-1.673877 2.899242 -0.000029\n-0.000000 -0.000342 36.019838\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333349 0.666703 0.332343 Te\n0.333375 0.666753 0.226756 Te\n0.333362 0.666727 0.093342 Mo\n0.666695 0.333393 0.279582 Mo\n0.333320 0.666641 0.473474 W\n0.666622 0.333248 0.656545 W\n0.333296 0.666596 0.703003 Se\n0.666646 0.333293 0.426947 Se\n0.666665 0.333332 0.519977 Se\n0.333274 0.666551 0.610039 Se\n0.666678 0.333357 0.051246 S\n0.666702 0.333405 0.135495 S\n",
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{
"id": "jvasp-52898",
"created_at": "2022-09-04T14:36:08.622935Z",
"updated_at": "2022-09-04T14:36:08.622963Z",
"structure_string": "H4 Pb4 I4 O4\n1.0\n4.228995 0.000000 0.000000\n-0.000000 7.827369 0.000000\n0.000000 0.000000 10.558936\nH Pb I O\n4 4 4 4\ndirect\n0.750001 0.194211 0.109787 H\n0.750001 0.694211 0.390213 H\n0.250000 0.805789 0.890213 H\n0.250000 0.305789 0.609788 H\n0.750001 0.316383 0.418523 Pb\n0.750001 0.816383 0.081477 Pb\n0.250000 0.683617 0.581477 Pb\n0.250000 0.183617 0.918524 Pb\n0.250000 0.452171 0.179307 I\n0.250000 0.952171 0.320693 I\n0.750001 0.547829 0.820693 I\n0.750001 0.047829 0.679307 I\n0.750001 0.118870 0.035440 O\n0.750001 0.618870 0.464560 O\n0.250000 0.881131 0.964560 O\n0.250000 0.381130 0.535440 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"H",
"Pb",
"I",
"O"
],
"chemical_system": "H-I-O-Pb",
"density": 6.672389485138566,
"density_atomic": 0.04577694917061826,
"volume": 349.5208896592334,
"volume_molar": 13.155399975552074,
"formula_full": "H4 Pb4 I4 O4",
"formula_reduced": "HPbIO",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.97689264875,
"spacegroup": 62
}
]
}