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{
"id": "oqmd-1681",
"created_at": "2022-09-04T15:17:17.004974Z",
"updated_at": "2022-09-04T15:17:17.005002Z",
"structure_string": "Sr32 Al32\n1.0\n12.741226 0.000000 0.000000\n0.000000 12.741226 0.000000\n0.000000 0.000000 12.741226\nAl Sr\n32 32\ndirect\n0.936892 0.436892 0.063109 Al\n0.435767 0.564233 0.064233 Al\n0.763736 0.313034 0.066215 Al\n0.758603 0.821455 0.076298 Al\n0.576299 0.741397 0.178546 Al\n0.933785 0.263736 0.186966 Al\n0.813034 0.433785 0.236264 Al\n0.321455 0.423702 0.241398 Al\n0.678545 0.923702 0.258603 Al\n0.186966 0.933785 0.263736 Al\n0.066215 0.763736 0.313034 Al\n0.423702 0.241398 0.321455 Al\n0.241398 0.321455 0.423702 Al\n0.236264 0.813034 0.433785 Al\n0.564233 0.064233 0.435767 Al\n0.063109 0.936892 0.436892 Al\n0.563108 0.563108 0.563108 Al\n0.064233 0.435767 0.564233 Al\n0.736264 0.686966 0.566216 Al\n0.741397 0.178546 0.576299 Al\n0.923702 0.258603 0.678545 Al\n0.566216 0.736264 0.686966 Al\n0.686966 0.566216 0.736264 Al\n0.178546 0.576299 0.741397 Al\n0.821455 0.076298 0.758603 Al\n0.313034 0.066215 0.763736 Al\n0.433785 0.236264 0.813034 Al\n0.076298 0.758603 0.821455 Al\n0.258603 0.678545 0.923702 Al\n0.263736 0.186966 0.933785 Al\n0.935767 0.935767 0.935767 Al\n0.436892 0.063109 0.936892 Al\n0.697555 0.062431 0.001716 Sr\n0.701726 0.563783 0.018317 Sr\n0.001716 0.697555 0.062431 Sr\n0.481684 0.298274 0.063783 Sr\n0.192107 0.192107 0.192107 Sr\n0.437569 0.998284 0.197555 Sr\n0.936218 0.981683 0.201726 Sr\n0.295057 0.704942 0.204943 Sr\n0.704942 0.204943 0.295057 Sr\n0.063783 0.481684 0.298274 Sr\n0.562431 0.498284 0.302445 Sr\n0.807893 0.692107 0.307893 Sr\n0.518317 0.798274 0.436218 Sr\n0.998284 0.197555 0.437569 Sr\n0.298274 0.063783 0.481684 Sr\n0.302445 0.562431 0.498284 Sr\n0.802445 0.937569 0.501716 Sr\n0.798274 0.436218 0.518317 Sr\n0.498284 0.302445 0.562431 Sr\n0.018317 0.701726 0.563783 Sr\n0.307893 0.807893 0.692107 Sr\n0.062431 0.001716 0.697555 Sr\n0.563783 0.018317 0.701726 Sr\n0.204943 0.295057 0.704942 Sr\n0.795058 0.795058 0.795058 Sr\n0.436218 0.518317 0.798274 Sr\n0.937569 0.501716 0.802445 Sr\n0.692107 0.307893 0.807893 Sr\n0.981683 0.201726 0.936218 Sr\n0.501716 0.802445 0.937569 Sr\n0.201726 0.936218 0.981683 Sr\n0.197555 0.437569 0.998284 Sr\n",
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"formula_full": "Sr32 Al32",
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{
"id": "oqmd-1632",
"created_at": "2022-09-04T15:17:12.494701Z",
"updated_at": "2022-09-04T15:17:12.494721Z",
"structure_string": "Cs21 O3\n1.0\n16.180611 0.000146 0.000000\n-8.090179 14.012602 0.000000\n0.000000 0.000000 9.117814\nCs O\n21 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.548485 0.096969 0.000000 Cs\n0.215700 0.431404 0.000000 Cs\n0.902999 0.451499 0.000000 Cs\n0.548485 0.451516 0.000000 Cs\n0.215699 0.784296 0.000000 Cs\n0.568613 0.784307 0.000000 Cs\n0.666658 0.333329 0.208547 Cs\n0.815515 0.184481 0.223769 Cs\n0.815515 0.631034 0.223769 Cs\n0.368948 0.184474 0.223780 Cs\n0.112426 0.224854 0.500000 Cs\n0.449029 0.550944 0.500000 Cs\n0.101917 0.550959 0.500000 Cs\n0.112425 0.887571 0.500000 Cs\n0.775148 0.887574 0.500000 Cs\n0.449029 0.898084 0.500000 Cs\n0.368948 0.184474 0.776221 Cs\n0.815515 0.184481 0.776232 Cs\n0.815515 0.631034 0.776232 Cs\n0.666658 0.333329 0.791454 Cs\n0.749821 0.250161 0.000000 O\n0.500331 0.250165 0.000000 O\n0.749821 0.499660 0.000000 O\n",
"nsites": 24,
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"elements": [
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{
"id": "oqmd-10585",
"created_at": "2022-09-04T14:48:59.736248Z",
"updated_at": "2022-09-04T14:48:59.736284Z",
"structure_string": "Sr32 Al28\n1.0\n12.727115 0.000000 0.000000\n0.000000 12.727115 0.000000\n0.000000 0.000000 12.727115\nAl Sr\n28 32\ndirect\n0.568795 0.931205 0.068795 Al\n0.746352 0.809261 0.075933 Al\n0.748338 0.315304 0.079930 Al\n0.920070 0.248338 0.184696 Al\n0.575933 0.753648 0.190738 Al\n0.690739 0.924067 0.246352 Al\n0.184696 0.920070 0.248338 Al\n0.815303 0.420069 0.251663 Al\n0.309261 0.424067 0.253648 Al\n0.424067 0.253648 0.309261 Al\n0.079930 0.748338 0.315304 Al\n0.251663 0.815303 0.420069 Al\n0.253648 0.309261 0.424067 Al\n0.431205 0.431205 0.431205 Al\n0.931205 0.068795 0.568795 Al\n0.753648 0.190738 0.575933 Al\n0.751662 0.684696 0.579930 Al\n0.579930 0.751662 0.684696 Al\n0.924067 0.246352 0.690739 Al\n0.809261 0.075933 0.746352 Al\n0.315304 0.079930 0.748338 Al\n0.684696 0.579930 0.751662 Al\n0.190738 0.575933 0.753648 Al\n0.075933 0.746352 0.809261 Al\n0.420069 0.251663 0.815303 Al\n0.248338 0.184696 0.920070 Al\n0.246352 0.690739 0.924067 Al\n0.068795 0.568795 0.931205 Al\n0.803501 0.559593 0.004915 Sr\n0.795432 0.064012 0.022180 Sr\n0.495085 0.196499 0.059594 Sr\n0.022180 0.795432 0.064012 Sr\n0.185245 0.185245 0.185245 Sr\n0.312677 0.687322 0.187322 Sr\n0.059594 0.495085 0.196499 Sr\n0.564012 0.477819 0.204569 Sr\n0.435987 0.977819 0.295431 Sr\n0.940406 0.995084 0.303501 Sr\n0.687322 0.187322 0.312677 Sr\n0.814755 0.685245 0.314755 Sr\n0.977819 0.295431 0.435987 Sr\n0.504916 0.696499 0.440406 Sr\n0.204569 0.564012 0.477819 Sr\n0.196499 0.059594 0.495085 Sr\n0.696499 0.440406 0.504916 Sr\n0.704569 0.935987 0.522180 Sr\n0.004915 0.803501 0.559593 Sr\n0.477819 0.204569 0.564012 Sr\n0.314755 0.814755 0.685245 Sr\n0.187322 0.312677 0.687322 Sr\n0.440406 0.504916 0.696499 Sr\n0.935987 0.522180 0.704569 Sr\n0.064012 0.022180 0.795432 Sr\n0.559593 0.004915 0.803501 Sr\n0.812678 0.812678 0.812678 Sr\n0.685245 0.314755 0.814755 Sr\n0.522180 0.704569 0.935987 Sr\n0.995084 0.303501 0.940406 Sr\n0.295431 0.435987 0.977819 Sr\n0.303501 0.940406 0.995084 Sr\n",
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"density": 2.8669928065884283,
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{
"id": "oqmd-63095",
"created_at": "2022-09-04T15:33:30.546882Z",
"updated_at": "2022-09-04T15:33:30.546918Z",
"structure_string": "K16 In16 Sb24\n1.0\n15.561786 0.000000 0.018234\n0.000000 7.717910 0.000000\n-0.141052 0.000000 17.084551\nIn K Sb\n16 16 24\ndirect\n0.316534 0.220468 0.164651 In\n0.182635 0.738402 0.173165 In\n0.092601 0.213177 0.228667 In\n0.407637 0.736891 0.240587 In\n0.592363 0.236891 0.259413 In\n0.907399 0.713178 0.271333 In\n0.817364 0.238401 0.326835 In\n0.683466 0.720467 0.335349 In\n0.316534 0.279533 0.664651 In\n0.182635 0.761599 0.673165 In\n0.092601 0.286822 0.728667 In\n0.407638 0.763108 0.740587 In\n0.592362 0.263109 0.759413 In\n0.907399 0.786823 0.771333 In\n0.817364 0.261598 0.826836 In\n0.683466 0.779532 0.835349 In\n0.857293 0.535361 0.008049 K\n0.654141 0.052497 0.022311 K\n0.558494 0.555987 0.103466 K\n0.921957 0.035322 0.113355 K\n0.078043 0.535321 0.386644 K\n0.441506 0.055987 0.396535 K\n0.345859 0.552497 0.477689 K\n0.142706 0.035362 0.491951 K\n0.857294 0.964638 0.508049 K\n0.654141 0.447503 0.522311 K\n0.558494 0.944012 0.603465 K\n0.921957 0.464678 0.613355 K\n0.078043 0.964678 0.886645 K\n0.441506 0.444013 0.896534 K\n0.345858 0.947503 0.977689 K\n0.142706 0.464639 0.991950 K\n0.161358 0.055453 0.088084 Sb\n0.333250 0.564316 0.103425 Sb\n0.478680 0.033179 0.157822 Sb\n0.025253 0.536622 0.168048 Sb\n0.749701 0.336541 0.172696 Sb\n0.750157 0.712054 0.177560 Sb\n0.249843 0.212055 0.322440 Sb\n0.250299 0.836541 0.327304 Sb\n0.974747 0.036623 0.331952 Sb\n0.521320 0.533179 0.342178 Sb\n0.666750 0.064315 0.396575 Sb\n0.838641 0.555452 0.411916 Sb\n0.161358 0.444548 0.588084 Sb\n0.333250 0.935685 0.603425 Sb\n0.478680 0.466822 0.657822 Sb\n0.025253 0.963377 0.668048 Sb\n0.749702 0.163459 0.672696 Sb\n0.750157 0.787945 0.677560 Sb\n0.249843 0.287945 0.822440 Sb\n0.250299 0.663458 0.827304 Sb\n0.974747 0.463378 0.831952 Sb\n0.521320 0.966821 0.842177 Sb\n0.666750 0.435684 0.896575 Sb\n0.838641 0.944547 0.911917 Sb\n",
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"formula_full": "K16 In16 Sb24",
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{
"id": "oqmd-26615",
"created_at": "2022-09-04T14:49:22.013600Z",
"updated_at": "2022-09-04T14:49:22.013630Z",
"structure_string": "Dy10 In8 Ni4\n1.0\n28.037236 0.000000 0.000000\n0.000000 12.459610 0.000000\n0.000000 0.000000 5.871653\nDy In Ni\n10 8 4\ndirect\n0.000000 0.000000 0.000000 Dy\n0.412442 0.110744 0.000000 Dy\n0.218563 0.246844 0.000000 Dy\n0.718563 0.253156 0.000000 Dy\n0.912442 0.389256 0.000000 Dy\n0.500000 0.500000 0.000000 Dy\n0.087557 0.610744 0.000000 Dy\n0.281437 0.746844 0.000000 Dy\n0.781437 0.753156 0.000000 Dy\n0.587558 0.889256 0.000000 Dy\n0.847643 0.060211 0.500001 In\n0.575423 0.208088 0.500001 In\n0.075423 0.291911 0.500001 In\n0.347643 0.439789 0.500001 In\n0.652357 0.560211 0.500001 In\n0.924577 0.708089 0.500001 In\n0.424577 0.791912 0.500001 In\n0.152357 0.939789 0.500001 In\n0.306089 0.009020 0.500001 Ni\n0.806089 0.490979 0.500001 Ni\n0.193911 0.509021 0.500001 Ni\n0.693911 0.990980 0.500001 Ni\n",
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"volume": 2051.162310334866,
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{
"id": "oqmd-653279",
"created_at": "2022-09-04T15:33:36.249394Z",
"updated_at": "2022-09-04T15:33:36.249420Z",
"structure_string": "Bi20 Pt3 Br36\n1.0\n-8.179489 -7.547976 0.017752\n8.179489 -7.547976 -0.017752\n-6.343490 0.000000 16.614696\nBi Br Pt\n20 36 3\ndirect\n0.126995 0.873006 0.068326 Bi\n0.045824 0.217034 0.107659 Bi\n0.782965 0.954176 0.107659 Bi\n0.659070 0.340930 0.168621 Bi\n0.271073 0.464413 0.231386 Bi\n0.535587 0.728927 0.231386 Bi\n0.187224 0.812776 0.280032 Bi\n0.449655 0.550346 0.406642 Bi\n0.104439 0.639440 0.448725 Bi\n0.360560 0.895561 0.448725 Bi\n0.639440 0.104439 0.551275 Bi\n0.895561 0.360560 0.551275 Bi\n0.550346 0.449655 0.593357 Bi\n0.812776 0.187225 0.719968 Bi\n0.464413 0.271073 0.768614 Bi\n0.728927 0.535587 0.768614 Bi\n0.340930 0.659070 0.831379 Bi\n0.217035 0.045824 0.892341 Bi\n0.954176 0.782965 0.892341 Bi\n0.873006 0.126995 0.931673 Bi\n0.272986 0.272986 0.000000 Br\n0.727013 0.727013 0.000000 Br\n0.621536 0.105431 0.050746 Br\n0.894569 0.378464 0.050746 Br\n0.527538 0.472462 0.098817 Br\n0.142639 0.581598 0.153850 Br\n0.418402 0.857361 0.153850 Br\n0.180142 0.093901 0.182408 Br\n0.906100 0.819858 0.182408 Br\n0.801896 0.198104 0.233808 Br\n0.438118 0.290052 0.278436 Br\n0.709948 0.561883 0.278436 Br\n0.054930 0.396636 0.335373 Br\n0.603365 0.945070 0.335373 Br\n0.228574 0.045425 0.387314 Br\n0.954575 0.771425 0.387314 Br\n0.861252 0.138748 0.431734 Br\n0.486070 0.238934 0.483586 Br\n0.761066 0.513930 0.483586 Br\n0.238934 0.486070 0.516414 Br\n0.513930 0.761066 0.516414 Br\n0.138749 0.861252 0.568266 Br\n0.045425 0.228574 0.612687 Br\n0.771425 0.954575 0.612687 Br\n0.396636 0.054930 0.664627 Br\n0.945070 0.603365 0.664627 Br\n0.290052 0.438118 0.721564 Br\n0.561882 0.709949 0.721564 Br\n0.198104 0.801896 0.766192 Br\n0.093901 0.180142 0.817591 Br\n0.819858 0.906100 0.817591 Br\n0.581597 0.142639 0.846150 Br\n0.857361 0.418402 0.846150 Br\n0.472462 0.527538 0.901183 Br\n0.105431 0.621536 0.949254 Br\n0.378464 0.894569 0.949254 Br\n0.000000 0.000000 0.000000 Pt\n0.322478 0.677522 0.338556 Pt\n0.677522 0.322478 0.661444 Pt\n",
"nsites": 59,
"nelements": 3,
"elements": [
"Bi",
"Br",
"Pt"
],
"chemical_system": "Bi-Br-Pt",
"density": 6.190178836079176,
"density_atomic": 0.028782793964383154,
"volume": 2049.8357481559533,
"volume_molar": 20.922710864872982,
"formula_full": "Bi20 Pt3 Br36",
"formula_reduced": "Bi20(PtBr12)3",
"formula_anonymous": "A3B20C36",
"formation_energy": -0.839382044694408,
"spacegroup": 12
},
{
"id": "oqmd-649647",
"created_at": "2022-09-04T15:33:33.083076Z",
"updated_at": "2022-09-04T15:33:33.083104Z",
"structure_string": "Rb16 Li8 Sn32\n1.0\n9.787086 -0.003698 -0.011239\n-3.233718 14.564830 0.008504\n-3.516483 -2.767580 14.355403\nLi Rb Sn\n8 16 32\ndirect\n0.289217 0.246757 0.046485 Li\n0.790380 0.541103 0.247667 Li\n0.202431 0.953071 0.251108 Li\n0.706136 0.246562 0.455147 Li\n0.293864 0.753438 0.544853 Li\n0.797569 0.046929 0.748892 Li\n0.209619 0.458897 0.752333 Li\n0.710783 0.753243 0.953515 Li\n0.341303 0.536425 0.063688 Rb\n0.841152 0.042203 0.065681 Rb\n0.968791 0.350758 0.116214 Rb\n0.493209 0.866829 0.128431 Rb\n0.462996 0.602921 0.372504 Rb\n0.011529 0.115896 0.385517 Rb\n0.606935 0.909775 0.434184 Rb\n0.104862 0.407188 0.436342 Rb\n0.895139 0.592813 0.563658 Rb\n0.393065 0.090225 0.565816 Rb\n0.988471 0.884104 0.614483 Rb\n0.537003 0.397078 0.627495 Rb\n0.506791 0.133172 0.871570 Rb\n0.031209 0.649242 0.883786 Rb\n0.158848 0.957797 0.934319 Rb\n0.658696 0.463574 0.936312 Rb\n0.023267 0.800112 0.100367 Sn\n0.493084 0.132082 0.112843 Sn\n0.747797 0.687274 0.137782 Sn\n0.590348 0.347675 0.144259 Sn\n0.012756 0.606784 0.145847 Sn\n0.238412 0.147236 0.196106 Sn\n0.344329 0.362000 0.232184 Sn\n0.887989 0.885494 0.241508 Sn\n0.259568 0.766716 0.260812 Sn\n0.754528 0.238535 0.269043 Sn\n0.504640 0.096182 0.306738 Sn\n0.824296 0.735389 0.352547 Sn\n0.652469 0.399020 0.356421 Sn\n0.080562 0.647995 0.361394 Sn\n0.396987 0.257977 0.389859 Sn\n0.132218 0.861306 0.401662 Sn\n0.867783 0.138695 0.598338 Sn\n0.603013 0.742023 0.610142 Sn\n0.919438 0.352006 0.638606 Sn\n0.347532 0.600980 0.643579 Sn\n0.175703 0.264610 0.647453 Sn\n0.495360 0.903817 0.693261 Sn\n0.245472 0.761465 0.730957 Sn\n0.740433 0.233284 0.739188 Sn\n0.112011 0.114506 0.758491 Sn\n0.655671 0.638000 0.767816 Sn\n0.761588 0.852764 0.803894 Sn\n0.987243 0.393216 0.854153 Sn\n0.409652 0.652324 0.855740 Sn\n0.252202 0.312726 0.862219 Sn\n0.506916 0.867918 0.887157 Sn\n0.976734 0.199888 0.899633 Sn\n",
"nsites": 56,
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"elements": [
"Li",
"Rb",
"Sn"
],
"chemical_system": "Li-Rb-Sn",
"density": 4.238581960771141,
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"volume": 2045.705707710103,
"volume_molar": 21.99915665243868,
"formula_full": "Rb16 Li8 Sn32",
"formula_reduced": "Rb2LiSn4",
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{
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}