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{
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"structure_string": "Rb4 Cu2 H8 Cl8 O4\n1.0\n7.572529 -0.000000 0.000000\n-0.000000 7.572529 0.000000\n0.000000 0.000000 8.006481\nRb Cu H Cl O\n4 2 8 8 4\ndirect\n0.500000 0.000000 0.750000 Rb\n0.500000 0.000000 0.250000 Rb\n0.000000 0.500000 0.750000 Rb\n0.000000 0.500000 0.250000 Rb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.575630 0.424371 0.819174 H\n0.075629 0.075629 0.319174 H\n0.575630 0.424371 0.180826 H\n0.424371 0.575630 0.819174 H\n0.924371 0.924371 0.319174 H\n0.075629 0.075629 0.680826 H\n0.924371 0.924371 0.680826 H\n0.424371 0.575630 0.180826 H\n0.716514 0.283486 0.000000 Cl\n0.785892 0.785892 0.000000 Cl\n0.783486 0.783486 0.500000 Cl\n0.285892 0.714108 0.500000 Cl\n0.214108 0.214108 0.000000 Cl\n0.216514 0.216514 0.500000 Cl\n0.283486 0.716514 0.000000 Cl\n0.714108 0.285892 0.500000 Cl\n0.500000 0.500000 0.253776 O\n0.000000 0.000000 0.246224 O\n0.500000 0.500000 0.746224 O\n0.000000 0.000000 0.753776 O\n",
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{
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{
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"updated_at": "2022-09-04T14:37:04.746996Z",
"structure_string": "Na1 Te1 H6 O6 F1\n1.0\n3.002931 1.733743 4.500733\n-3.002931 1.733743 4.500733\n0.000000 -3.467486 4.500733\nNa Te H O F\n1 1 6 6 1\ndirect\n0.374151 0.374151 0.374153 Na\n0.003778 0.003778 0.003778 Te\n0.952225 0.015497 0.462649 H\n0.015497 0.462647 0.952227 H\n0.462648 0.952226 0.015498 H\n0.322776 0.802181 0.610767 H\n0.802181 0.610765 0.322778 H\n0.610765 0.322776 0.802183 H\n0.820303 0.060101 0.364392 O\n0.060101 0.364391 0.820305 O\n0.364391 0.820304 0.060102 O\n0.157404 0.977304 0.629115 O\n0.977304 0.629114 0.157405 O\n0.629114 0.157404 0.977306 O\n0.554448 0.554448 0.554450 F\n",
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{
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"structure_string": "Li4 Cr2 P2 C2 O14\n1.0\n0.000000 4.982964 0.034747\n6.313390 0.000000 0.000000\n0.000000 -0.847507 -8.228468\nLi Cr P C O\n4 2 2 2 14\ndirect\n0.790524 0.244224 0.899703 Li\n0.263619 0.464294 0.721942 Li\n0.736380 0.964294 0.278058 Li\n0.209474 0.744224 0.100297 Li\n0.796418 0.752677 0.677015 Cr\n0.203581 0.252677 0.322985 Cr\n0.729762 0.249535 0.582334 P\n0.270237 0.749535 0.417666 P\n0.674282 0.751768 0.954386 C\n0.325717 0.251768 0.045613 C\n0.495070 0.223841 0.176242 O\n0.160867 0.937458 0.306334 O\n0.208242 0.560505 0.300125 O\n0.865625 0.230928 0.426534 O\n0.580126 0.778552 0.460922 O\n0.419873 0.278552 0.539078 O\n0.400853 0.279334 0.906584 O\n0.839131 0.437458 0.693666 O\n0.791757 0.060505 0.699875 O\n0.504928 0.723841 0.823758 O\n0.599146 0.779334 0.093416 O\n0.928069 0.754899 0.923573 O\n0.134374 0.730928 0.573465 O\n0.071930 0.254899 0.076427 O\n",
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{
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"structure_string": "Cu1 H4 Pb2 Cl2 O4\n1.0\n5.892954 0.000000 0.000000\n0.000000 5.892954 0.000000\n0.000000 -0.000000 5.526868\nCu H Pb Cl O\n1 4 2 2 4\ndirect\n0.000000 0.000000 0.031311 Cu\n0.301107 0.698892 0.118695 H\n0.698892 0.301107 0.118695 H\n0.698892 0.698892 0.118695 H\n0.301107 0.301107 0.118695 H\n0.000000 0.500000 0.728294 Pb\n0.500000 0.000000 0.728294 Pb\n0.000000 0.000000 0.492073 Cl\n0.500000 0.500000 0.416904 Cl\n0.235637 0.764363 0.970036 O\n0.764363 0.235637 0.970036 O\n0.764363 0.764363 0.970036 O\n0.235637 0.235637 0.970036 O\n",
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{
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"structure_string": "Ca1 V2 P2 H8 O14\n1.0\n6.344425 0.029146 -0.444981\n-0.114503 6.082203 -1.844057\n0.009673 -0.023519 6.594730\nCa V P H O\n1 2 2 8 14\ndirect\n0.535537 0.469472 0.153661 Ca\n0.832043 0.504602 0.705336 V\n0.320025 0.935345 0.519222 V\n0.330342 0.468336 0.623837 P\n0.830378 0.969095 0.607603 P\n0.709269 -0.002777 -0.012156 H\n0.685924 0.064695 0.241597 H\n0.175918 0.182026 0.975046 H\n0.184051 0.252203 0.230986 H\n0.419923 0.910278 0.100900 H\n0.919702 0.716665 0.202054 H\n0.979698 0.470195 0.092458 H\n0.226463 0.741913 0.017627 H\n0.008401 0.891229 0.452247 O\n0.326080 0.806708 0.143227 O\n0.872426 0.585761 0.080786 O\n0.626236 0.934569 0.456748 O\n0.819090 0.834545 0.769467 O\n0.862741 0.209436 0.744395 O\n0.787079 0.444123 0.447844 O\n0.296547 0.231414 0.472247 O\n0.142445 0.546099 0.761734 O\n0.357359 0.610337 0.471747 O\n0.323479 0.009211 0.776478 O\n0.177004 0.308945 0.105063 O\n0.527147 0.488188 0.782679 O\n0.629083 0.089188 0.107465 O\n",
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"structure_string": "Hg2 H16 C4 Br6 N2\n1.0\n6.400658 0.000000 0.000000\n0.000000 6.729570 -0.780066\n0.000000 0.073447 10.163604\nHg H C Br N\n2 16 4 6 2\ndirect\n0.750000 0.570962 0.138210 Hg\n0.250000 0.429039 0.861789 Hg\n0.616984 0.979128 0.826122 H\n0.889523 0.155558 0.610161 H\n0.116984 0.020872 0.173877 H\n0.610477 0.155558 0.610161 H\n0.250000 0.232933 0.170780 H\n0.611076 0.780584 0.612687 H\n0.388925 0.219416 0.387312 H\n0.250000 0.964209 0.527552 H\n0.750000 0.767067 0.829219 H\n0.750000 0.035791 0.472447 H\n0.888925 0.780584 0.612687 H\n0.383016 0.020872 0.173877 H\n0.883016 0.979128 0.826122 H\n0.110477 0.844442 0.389838 H\n0.389523 0.844442 0.389838 H\n0.111075 0.219416 0.387312 H\n0.750000 0.065843 0.581095 C\n0.250000 0.934157 0.418905 C\n0.250000 0.129584 0.358706 C\n0.750000 0.870417 0.641293 C\n0.750000 0.432509 0.886648 Br\n0.750000 0.971109 0.131153 Br\n0.250000 0.567492 0.113351 Br\n0.750000 0.480005 0.372121 Br\n0.250000 0.519995 0.627878 Br\n0.250000 0.028891 0.868846 Br\n0.250000 0.097211 0.210075 N\n0.750000 0.902790 0.789924 N\n",
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"structure_string": "Li2 V2 P2 H2 O10\n1.0\n5.365540 -0.182520 -0.064130\n-1.173811 5.977680 -0.011334\n-1.602416 -1.999720 6.015110\nLi V P H O\n2 2 2 2 10\ndirect\n-0.000000 -0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.761196 0.381414 0.272367 V\n0.238804 0.618586 0.727634 V\n0.345824 0.554316 0.232517 P\n0.654176 0.445684 0.767484 P\n0.662238 0.939647 0.157648 H\n0.337762 0.060353 0.842352 H\n0.177053 0.921064 0.759322 O\n0.164773 0.590313 0.385849 O\n0.336012 0.288368 0.154873 O\n0.663988 0.711633 0.845127 O\n0.651370 0.681720 0.364238 O\n0.822947 0.078936 0.240679 O\n0.254679 0.653157 0.042524 O\n0.745321 0.346843 0.957477 O\n0.835226 0.409687 0.614152 O\n0.348629 0.318280 0.635763 O\n",
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},
{
"id": "jvasp-43935",
"created_at": "2022-09-04T14:37:09.178368Z",
"updated_at": "2022-09-04T14:37:09.178395Z",
"structure_string": "Li4 Mn3 V3 Sn2 O16\n1.0\n5.838458 -0.043435 0.029391\n-2.881680 5.150079 0.087854\n-0.049440 -0.094436 9.725242\nLi Mn V Sn O\n4 3 3 2 16\ndirect\n0.667146 0.334277 0.894449 Li\n0.000579 0.001281 0.994528 Li\n-0.002691 -0.005409 0.492682 Li\n0.331967 0.663972 0.398563 Li\n0.835117 0.670307 0.215305 Mn\n0.168880 0.829129 0.714855 Mn\n0.660296 0.829137 0.714862 Mn\n0.821484 0.171592 0.214415 V\n0.167754 0.335457 0.716748 V\n0.350035 0.171590 0.214417 V\n0.666531 0.333047 0.493356 Sn\n0.333539 0.667135 0.991604 Sn\n0.158915 0.317914 0.099290 O\n0.164371 0.845140 0.100329 O\n0.333925 0.667797 0.610532 O\n0.487136 0.519483 0.833384 O\n0.032353 0.519471 0.833375 O\n0.839901 0.679754 0.601596 O\n0.967049 0.480818 0.335395 O\n0.513448 0.026958 0.342356 O\n0.838105 0.151918 0.602455 O\n0.996482 0.992915 0.809136 O\n0.003202 0.006488 0.307108 O\n0.672111 0.344313 0.103327 O\n0.483825 0.967639 0.835573 O\n0.313847 0.151911 0.602455 O\n0.513717 0.480816 0.335402 O\n0.680680 0.845154 0.100340 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"Sn",
"O"
],
"chemical_system": "Li-Mn-O-Sn-V",
"density": 4.7820906419026254,
"density_atomic": 0.09613058093594332,
"volume": 291.2704752991956,
"volume_molar": 6.2645421481566395,
"formula_full": "Li4 Mn3 V3 Sn2 O16",
"formula_reduced": "Li4Mn3V3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 3.0388944187192117,
"spacegroup": 8
}
]
}