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{
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{
"id": "jvasp-91346",
"created_at": "2022-09-04T14:36:12.801886Z",
"updated_at": "2022-09-04T14:36:12.801920Z",
"structure_string": "Tl16 Si4 Se16\n1.0\n6.936707 -0.019204 -0.914193\n-3.141073 6.249813 -0.165852\n-0.052306 0.003332 25.016677\nTl Si Se\n16 4 16\ndirect\n0.728551 0.349539 -0.000290 Tl\n0.271450 0.650461 0.000290 Tl\n0.150171 0.271159 0.499710 Tl\n0.433202 0.328382 0.321768 Tl\n0.506614 0.111434 0.178232 Tl\n0.566799 0.671618 0.678232 Tl\n0.493386 0.888566 0.821768 Tl\n0.103448 0.331746 0.164036 Tl\n0.667711 0.939412 0.335965 Tl\n0.896553 0.668254 0.835965 Tl\n0.332289 0.060588 0.664036 Tl\n0.000000 0.000000 0.000000 Tl\n0.500000 0.000000 0.500000 Tl\n0.082087 0.832087 0.250000 Tl\n0.917913 0.167913 0.750000 Tl\n0.849829 0.728840 0.500290 Tl\n0.935527 0.440383 0.623479 Si\n0.683097 0.687952 0.123479 Si\n0.064473 0.559617 0.376521 Si\n0.316903 0.312047 0.876521 Si\n0.609472 0.417687 0.582931 Se\n0.014418 0.604176 0.709904 Se\n0.018153 0.710092 0.117789 Se\n0.907696 0.099637 0.617789 Se\n0.981848 0.289908 0.882211 Se\n0.394272 0.304514 0.790096 Se\n0.793534 0.337990 0.422750 Se\n0.206466 0.662010 0.577250 Se\n0.584760 0.629216 0.922750 Se\n0.665245 0.973459 0.082931 Se\n0.390529 0.582313 0.417069 Se\n0.334755 0.026541 0.917069 Se\n0.415240 0.370784 0.077250 Se\n0.605728 0.695486 0.209904 Se\n0.092304 0.900363 0.382211 Se\n0.985582 0.395824 0.290096 Se\n",
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{
"id": "jvasp-91340",
"created_at": "2022-09-04T14:35:53.678228Z",
"updated_at": "2022-09-04T14:35:53.678258Z",
"structure_string": "Cu8 P28\n1.0\n7.091530 0.000000 1.825973\n3.325454 6.320352 1.768609\n-0.000393 0.009581 14.685194\nCu P\n8 28\ndirect\n0.965068 0.717455 0.352409 Cu\n0.281186 0.010140 0.427489 Cu\n0.718815 0.989859 0.572511 Cu\n0.383899 0.437684 0.794518 Cu\n0.034933 0.282545 0.647591 Cu\n0.156337 0.654586 0.032740 Cu\n0.843663 0.345414 0.967260 Cu\n0.616101 0.562316 0.205482 Cu\n0.224003 0.064373 0.171153 P\n0.357059 0.834677 0.980627 P\n0.775997 0.935627 0.828846 P\n0.540471 0.064373 0.171153 P\n0.764688 0.542240 0.421650 P\n0.728578 0.457760 0.578350 P\n0.235312 0.457760 0.578350 P\n0.271422 0.542240 0.421650 P\n0.172364 0.165322 0.019373 P\n0.459529 0.935627 0.828846 P\n0.958586 0.221501 0.377291 P\n0.471332 0.702313 0.355023 P\n0.557377 0.778499 0.622709 P\n0.041415 0.778499 0.622709 P\n0.442623 0.221501 0.377291 P\n0.970806 0.364972 0.223316 P\n0.559096 0.635027 0.776683 P\n0.029194 0.635027 0.776683 P\n0.642941 0.165322 0.019373 P\n0.440904 0.364972 0.223316 P\n0.224416 0.957888 0.593280 P\n0.895019 0.412872 0.797090 P\n0.104981 0.587128 0.202910 P\n0.653700 0.649793 0.042807 P\n0.346301 0.350207 0.957193 P\n0.528668 0.297686 0.644977 P\n0.775584 0.042112 0.406720 P\n0.827636 0.834677 0.980627 P\n",
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"volume": 658.147125209531,
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"formula_full": "Cu8 P28",
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{
"id": "jvasp-88859",
"created_at": "2022-09-04T14:35:56.757765Z",
"updated_at": "2022-09-04T14:35:56.757786Z",
"structure_string": "Si5 P6 O25\n1.0\n7.159151 -0.002785 5.953484\n2.790560 6.592891 5.953484\n-0.004204 -0.002785 9.311142\nSi P O\n5 6 25\ndirect\n0.179672 0.179671 0.179672 Si\n0.000000 0.000000 0.000000 Si\n0.820329 0.820327 0.820328 Si\n0.433826 0.433824 0.433825 Si\n0.566176 0.566174 0.566175 Si\n0.927805 0.174163 0.621354 P\n0.825836 0.378644 0.072195 P\n0.072196 0.825835 0.378645 P\n0.621355 0.927804 0.174164 P\n0.378646 0.072195 0.825835 P\n0.174165 0.621354 0.927804 P\n0.250972 0.973750 0.897212 O\n0.432255 0.206146 0.590702 O\n0.026250 0.102787 0.749029 O\n0.102788 0.749029 0.026249 O\n0.749029 0.026249 0.102788 O\n0.973751 0.897211 0.250971 O\n0.897213 0.250970 0.973750 O\n0.096452 0.139730 0.428170 O\n0.733092 0.779314 0.076708 O\n0.139731 0.428170 0.096452 O\n0.428171 0.096451 0.139730 O\n0.903549 0.860268 0.571829 O\n0.860271 0.571828 0.903548 O\n0.571831 0.903547 0.860269 O\n0.793854 0.409297 0.567746 O\n0.076709 0.733091 0.779315 O\n0.409298 0.567745 0.793853 O\n0.206147 0.590702 0.432254 O\n0.590703 0.432253 0.206146 O\n0.500001 0.499999 0.500000 O\n0.266909 0.220684 0.923292 O\n0.923292 0.266907 0.220685 O\n0.220685 0.923291 0.266907 O\n0.567747 0.793853 0.409297 O\n0.779316 0.076707 0.733092 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"P",
"O"
],
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"density_atomic": 0.08185703721307262,
"volume": 439.79114350660586,
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"formula_full": "Si5 P6 O25",
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{
"id": "jvasp-96932",
"created_at": "2022-09-04T14:35:53.969376Z",
"updated_at": "2022-09-04T14:35:53.969401Z",
"structure_string": "Rb2 Th4 P6 O24\n1.0\n6.469550 0.000000 -2.517021\n-0.629910 7.961376 -1.619068\n0.003553 0.009205 9.582049\nRb Th P O\n2 4 6 24\ndirect\n0.597460 0.250000 0.000000 Rb\n0.402540 0.750000 -0.000000 Rb\n0.247148 0.533543 0.308498 Th\n0.061349 0.033543 0.308498 Th\n0.938650 0.966458 0.691502 Th\n0.752851 0.466458 0.691502 Th\n0.099300 0.250000 -0.000000 P\n0.398732 0.818507 0.618890 P\n0.601267 0.181494 0.381110 P\n0.220157 0.318507 0.618890 P\n0.779843 0.681494 0.381110 P\n0.900701 0.750000 0.000000 P\n0.400267 0.067395 0.306926 O\n0.044576 0.245192 0.143813 O\n0.174414 0.331205 0.448882 O\n0.740863 0.153685 0.287677 O\n0.274468 0.831205 0.448882 O\n0.449892 0.629480 0.593981 O\n0.855911 0.870521 0.406019 O\n0.599733 0.932606 0.693074 O\n0.245073 0.411466 0.052213 O\n0.754927 0.588536 0.947787 O\n0.546814 0.653685 0.287677 O\n0.099237 0.745192 0.143813 O\n0.807140 0.911466 0.052213 O\n0.550108 0.370521 0.406019 O\n0.955424 0.754809 0.856187 O\n0.900763 0.254809 0.856187 O\n0.906659 0.567395 0.306926 O\n0.259137 0.846316 0.712323 O\n0.144089 0.129480 0.593981 O\n0.093340 0.432606 0.693074 O\n0.192859 0.088535 0.947787 O\n0.453186 0.346316 0.712323 O\n0.725531 0.168796 0.551118 O\n0.825586 0.668796 0.551118 O\n",
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"elements": [
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{
"id": "jvasp-26862",
"created_at": "2022-09-04T14:38:33.974086Z",
"updated_at": "2022-09-04T14:38:33.974115Z",
"structure_string": "Ti20 Si16\n1.0\n6.730288 0.000000 -0.000000\n0.000000 6.730288 0.000000\n-0.000000 -0.000000 12.216544\nTi Si\n20 16\ndirect\n0.995433 0.149672 0.621631 Ti\n0.829530 0.829530 0.500000 Ti\n0.670471 0.329530 0.750000 Ti\n0.170470 0.170470 0.000000 Ti\n0.655217 0.996896 0.281401 Ti\n0.344784 0.003104 0.781401 Ti\n0.996896 0.655217 0.718599 Ti\n0.496896 0.844784 0.031401 Ti\n0.503104 0.155217 0.531401 Ti\n0.844784 0.496896 0.968599 Ti\n0.329530 0.670471 0.250000 Ti\n0.003104 0.344784 0.218599 Ti\n0.850328 0.004567 0.878369 Ti\n0.149672 0.995433 0.378369 Ti\n0.004567 0.850328 0.121631 Ti\n0.504567 0.649672 0.628369 Ti\n0.495433 0.350328 0.128369 Ti\n0.649672 0.504567 0.371631 Ti\n0.350328 0.495433 0.871631 Ti\n0.155217 0.503104 0.468599 Ti\n0.705427 0.642006 0.171435 Si\n0.205427 0.857994 0.578564 Si\n0.794573 0.142006 0.078565 Si\n0.857994 0.205427 0.421435 Si\n0.142006 0.794573 0.921435 Si\n0.294573 0.357994 0.671435 Si\n0.698470 0.956569 0.686470 Si\n0.543431 0.198470 0.936470 Si\n0.956569 0.698470 0.313529 Si\n0.456569 0.801530 0.436470 Si\n0.801530 0.456569 0.563529 Si\n0.198470 0.543431 0.063529 Si\n0.043431 0.301530 0.813529 Si\n0.357994 0.294573 0.328565 Si\n0.301530 0.043431 0.186470 Si\n0.642006 0.705427 0.828564 Si\n",
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{
"id": "jvasp-62587",
"created_at": "2022-09-04T14:35:53.505541Z",
"updated_at": "2022-09-04T14:35:53.505568Z",
"structure_string": "Ba4 Li2 B10 O20\n1.0\n0.000000 4.442765 -0.018776\n14.682084 0.000000 0.000000\n0.000000 -1.657670 -6.506141\nBa Li B O\n4 2 10 20\ndirect\n0.335424 0.910741 0.696595 Ba\n0.664577 0.410741 0.303405 Ba\n0.664577 0.089259 0.303405 Ba\n0.335424 0.589259 0.696595 Ba\n0.988143 0.750000 0.978191 Li\n0.011859 0.250000 0.021810 Li\n0.558362 0.663649 0.175747 B\n0.441639 0.163649 0.824253 B\n0.441639 0.336350 0.824253 B\n0.233121 0.250000 0.496133 B\n0.558362 0.836350 0.175747 B\n0.953157 0.420630 0.823113 B\n0.046844 0.920630 0.176887 B\n0.046844 0.579370 0.176887 B\n0.953157 0.079370 0.823113 B\n0.766880 0.750000 0.503867 B\n0.665696 0.831968 0.403624 O\n0.780894 0.354376 0.894553 O\n0.219108 0.854376 0.105447 O\n0.219108 0.645623 0.105447 O\n0.780894 0.145623 0.894553 O\n0.665696 0.668031 0.403624 O\n0.334306 0.168031 0.596377 O\n0.334306 0.331969 0.596377 O\n0.378159 0.250000 0.917291 O\n0.279053 0.413080 0.897543 O\n0.830724 0.487337 0.692062 O\n0.169277 0.987337 0.307938 O\n0.169277 0.512663 0.307938 O\n0.830724 0.012663 0.692062 O\n0.720948 0.586920 0.102457 O\n0.279053 0.086920 0.897543 O\n0.950838 0.750000 0.695461 O\n0.720948 0.913080 0.102457 O\n0.621843 0.750000 0.082710 O\n0.049164 0.250000 0.304540 O\n",
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{
"id": "jvasp-21778",
"created_at": "2022-09-04T14:37:48.709437Z",
"updated_at": "2022-09-04T14:37:48.709450Z",
"structure_string": "Tl8 Ge8 S20\n1.0\n8.617555 -0.011709 -1.829353\n-2.247122 10.477371 0.004180\n0.012512 0.016497 10.715617\nTl Ge S\n8 8 20\ndirect\n0.104477 0.460080 0.201603 Tl\n0.893086 0.926410 0.796328 Tl\n0.606915 0.203672 0.073591 Tl\n0.106915 0.073591 0.203673 Tl\n0.395523 0.798397 0.539920 Tl\n0.604478 0.201603 0.460081 Tl\n0.895523 0.539920 0.798397 Tl\n0.393085 0.796328 0.926410 Tl\n0.588240 0.520459 0.265405 Ge\n0.411760 0.479541 0.734596 Ge\n0.088240 0.265404 0.520459 Ge\n0.112173 0.270023 0.867084 Ge\n0.387827 0.132916 0.729977 Ge\n0.887828 0.729977 0.132916 Ge\n0.612173 0.867084 0.270023 Ge\n0.911761 0.734596 0.479542 Ge\n0.272691 0.466205 0.894054 S\n0.227309 0.105946 0.533796 S\n0.250000 0.462062 0.537939 S\n0.557202 0.326444 0.759548 S\n0.750000 0.537939 0.462062 S\n0.250000 0.109355 0.890646 S\n0.750001 0.890645 0.109355 S\n0.543193 0.999134 0.757051 S\n0.956808 0.242949 0.000866 S\n0.456808 0.000866 0.242950 S\n0.727310 0.533795 0.105946 S\n0.043192 0.757051 0.999134 S\n0.573441 0.665329 0.760335 S\n0.073441 0.760334 0.665329 S\n0.426559 0.334671 0.239666 S\n0.057202 0.759548 0.326444 S\n0.442799 0.673556 0.240452 S\n0.942799 0.240452 0.673557 S\n0.926560 0.239666 0.334672 S\n0.772691 0.894054 0.466205 S\n",
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],
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"volume": 967.5308726855588,
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"formula_full": "Tl8 Ge8 S20",
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{
"id": "jvasp-23045",
"created_at": "2022-09-04T14:38:00.162507Z",
"updated_at": "2022-09-04T14:38:00.162527Z",
"structure_string": "K16 Sn4 Se16\n1.0\n8.364557 -0.000000 0.000000\n-0.000000 10.295218 0.000000\n0.000000 0.000000 14.366376\nK Sn Se\n16 4 16\ndirect\n0.000000 0.000000 0.000000 K\n0.341030 0.549404 0.224587 K\n0.841031 0.450596 0.275413 K\n0.658970 0.049404 0.775413 K\n0.158970 0.950596 0.724588 K\n0.658970 0.450596 0.775413 K\n0.158970 0.549404 0.724588 K\n0.341030 0.950596 0.224587 K\n0.841031 0.049404 0.275413 K\n0.508190 0.750000 0.919568 K\n0.008189 0.250000 0.580432 K\n0.491811 0.250000 0.080432 K\n0.991811 0.750000 0.419568 K\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.261123 0.250000 0.834193 Sn\n0.738877 0.750000 0.165808 Sn\n0.238877 0.250000 0.334193 Sn\n0.761123 0.750000 0.665808 Sn\n0.117280 0.250000 0.168400 Se\n0.617280 0.750000 0.331601 Se\n0.143985 0.047337 0.418680 Se\n0.643985 0.952663 0.081320 Se\n0.856015 0.547337 0.581320 Se\n0.356015 0.452663 0.918680 Se\n0.382720 0.250000 0.668400 Se\n0.856015 0.952663 0.581320 Se\n0.143985 0.452663 0.418680 Se\n0.643985 0.547337 0.081320 Se\n0.047268 0.750000 0.173375 Se\n0.452732 0.750000 0.673375 Se\n0.547268 0.250000 0.326625 Se\n0.952732 0.250000 0.826626 Se\n0.356015 0.047337 0.918680 Se\n0.882720 0.750000 0.831601 Se\n",
"nsites": 36,
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"elements": [
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],
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"volume": 1237.1595754851362,
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"formula_full": "K16 Sn4 Se16",
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"spacegroup": 62
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{
"id": "jvasp-4397",
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