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{
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{
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{
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"structure_string": "Sn32 Pd6 S21\n1.0\n7.121238 -12.335237 0.000000\n7.121238 12.335237 0.000000\n-0.000572 0.000000 9.190737\nPd S Sn\n6 21 32\ndirect\n0.000000 0.000000 0.619596 Pd\n0.666669 0.333340 0.698383 Pd\n0.333340 0.666669 0.698383 Pd\n0.324570 0.324570 0.953464 Pd\n0.675447 0.000000 0.953467 Pd\n0.000000 0.675447 0.953467 Pd\n0.810155 0.318702 0.073806 S\n0.318702 0.810155 0.073806 S\n0.508538 0.189859 0.073835 S\n0.189859 0.508538 0.073835 S\n0.681351 0.491495 0.073853 S\n0.491495 0.681351 0.073853 S\n0.462419 0.462419 0.396871 S\n0.537583 0.000000 0.396922 S\n0.000000 0.537583 0.396922 S\n0.835850 0.162539 0.504012 S\n0.162539 0.835850 0.504012 S\n0.326674 0.164155 0.504089 S\n0.164155 0.326674 0.504089 S\n0.837470 0.673305 0.504090 S\n0.673305 0.837470 0.504090 S\n0.578686 0.578686 0.736220 S\n0.421298 0.000000 0.736239 S\n0.000000 0.421298 0.736239 S\n0.179885 0.000000 0.954929 S\n0.000000 0.179885 0.954929 S\n0.820100 0.820100 0.954958 S\n0.488758 0.488758 0.116655 Sn\n0.511275 0.000000 0.116713 Sn\n0.000000 0.511275 0.116713 Sn\n0.840603 0.140261 0.137720 Sn\n0.140261 0.840603 0.137720 Sn\n0.859790 0.700363 0.137762 Sn\n0.700363 0.859790 0.137762 Sn\n0.299622 0.159420 0.137768 Sn\n0.159420 0.299622 0.137768 Sn\n0.666670 0.333342 0.252545 Sn\n0.333342 0.666670 0.252545 Sn\n0.141008 0.000000 0.411049 Sn\n0.000000 0.141008 0.411049 Sn\n0.858961 0.858961 0.411086 Sn\n0.506834 0.156610 0.554197 Sn\n0.156610 0.506834 0.554197 Sn\n0.649759 0.493156 0.554201 Sn\n0.493156 0.649759 0.554201 Sn\n0.843395 0.350237 0.554218 Sn\n0.350237 0.843395 0.554218 Sn\n0.338123 0.338123 0.614392 Sn\n0.661922 0.000000 0.614405 Sn\n0.000000 0.661922 0.614405 Sn\n0.148454 0.148454 0.810877 Sn\n0.851561 0.000000 0.810919 Sn\n0.000000 0.851561 0.810919 Sn\n0.514191 0.332048 0.868791 Sn\n0.332048 0.514191 0.868791 Sn\n0.667908 0.182134 0.868796 Sn\n0.182134 0.667908 0.868796 Sn\n0.817856 0.485794 0.868800 Sn\n0.485794 0.817856 0.868800 Sn\n",
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{
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{
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{
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{
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H\n0.953681 0.749678 0.599767 H\n0.277782 0.671602 0.611149 H\n0.020786 0.602546 0.617688 H\n0.421633 0.073098 0.636714 H\n0.411302 0.427403 0.642139 H\n0.124700 0.500835 0.643174 H\n0.144355 0.002471 0.652209 H\n0.971238 0.938169 0.654018 H\n0.695526 0.864036 0.674926 H\n0.365548 0.757237 0.677331 H\n0.727675 0.670896 0.684057 H\n0.690328 0.152554 0.709688 H\n0.111366 0.135208 0.716582 H\n0.102669 0.354637 0.719657 H\n0.147523 0.910486 0.721843 H\n0.119620 0.584294 0.722360 H\n0.854501 0.329648 0.726996 H\n0.652997 0.345320 0.737309 H\n0.059110 0.747690 0.738684 H\n0.897241 0.135686 0.743666 H\n0.602759 0.635687 0.756334 H\n0.440890 0.247690 0.761316 H\n0.847001 0.845319 0.762691 H\n0.645500 0.829648 0.773004 H\n0.380379 0.084294 0.777640 H\n0.352478 0.410486 0.778157 H\n0.397329 0.854636 0.780342 H\n0.388633 0.635209 0.783417 H\n0.809670 0.652554 0.790312 H\n0.772326 0.170895 0.815944 H\n0.134450 0.257237 0.822668 H\n0.804475 0.364037 0.825074 H\n0.528763 0.438169 0.845981 H\n0.355644 0.502470 0.847791 H\n0.375299 0.000835 0.856825 H\n0.088697 0.927403 0.857862 H\n0.078368 0.573098 0.863286 H\n0.479213 0.102546 0.882311 H\n0.222217 0.171602 0.888850 H\n0.546320 0.249679 0.900233 H\n0.706012 0.556390 0.906770 H\n0.887998 0.752889 0.908092 H\n0.062843 0.233130 0.919166 H\n0.625814 0.745421 0.928866 H\n0.887569 0.355710 0.943808 H\n0.879179 0.136715 0.946684 H\n0.898853 0.589737 0.952995 H\n0.697503 0.892425 0.956063 H\n0.901519 0.917085 0.956073 H\n0.437324 0.924197 0.975708 H\n0.428348 0.573459 0.980665 H\n0.805760 0.497028 0.993991 H\n0.775125 0.996899 0.994643 H\n0.670235 0.651276 0.054547 Li\n0.306985 0.000815 0.185709 Li\n0.193015 0.500814 0.314290 Li\n0.829765 0.151277 0.445453 Li\n0.170234 0.848722 0.554547 Li\n0.806985 0.499186 0.685710 Li\n0.693016 0.999186 0.814290 Li\n0.329766 0.348723 0.945453 Li\n0.216137 0.435094 0.031910 N\n0.219297 0.053632 0.054913 N\n0.828007 0.760552 0.110235 N\n0.601832 0.566661 0.157057 N\n0.548749 0.948628 0.167419 N\n0.222169 0.874393 0.238053 N\n0.226452 0.626137 0.244012 N\n0.273548 0.126138 0.255988 N\n0.277832 0.374393 0.261947 N\n0.951251 0.448627 0.332581 N\n0.898168 0.066661 0.342943 N\n0.671994 0.260551 0.389765 N\n0.280703 0.553632 0.445087 N\n0.283863 0.935094 0.468090 N\n0.716137 0.064906 0.531909 N\n0.719298 0.446369 0.554914 N\n0.328006 0.739449 0.610235 N\n0.101832 0.933339 0.657058 N\n0.048750 0.551373 0.667420 N\n0.722169 0.625607 0.738053 N\n0.726450 0.873863 0.744012 N\n0.773550 0.373863 0.755988 N\n0.777830 0.125607 0.761946 N\n0.451250 0.051372 0.832580 N\n0.398169 0.433339 0.842942 N\n0.171994 0.239448 0.889765 N\n0.780702 0.946368 0.945087 N\n0.783863 0.564905 0.968090 N\n",
"nsites": 216,
"nelements": 4,
"elements": [
"B",
"H",
"Li",
"N"
],
"chemical_system": "B-H-Li-N",
"density": 1.1344602818724987,
"density_atomic": 0.1341908827925392,
"volume": 1609.6473583375907,
"volume_molar": 4.487742113829228,
"formula_full": "Li8 B48 H132 N28",
"formula_reduced": "Li2B12H33N7",
"formula_anonymous": "A2B7C12D33",
"formation_energy": -0.383243467999673,
"spacegroup": 14
},
{
"id": "oqmd-36221",
"created_at": "2022-09-04T15:33:30.555670Z",
"updated_at": "2022-09-04T15:33:30.555700Z",
"structure_string": "Ba8 Cd8 Sn8 S32\n1.0\n0.000000 -10.943014 -6.644443\n0.000000 10.943014 -6.644443\n11.056682 0.000000 6.644443\nBa Cd S Sn\n8 8 32 8\ndirect\n0.494972 0.494972 0.000000 Ba\n0.999206 0.999206 0.000000 Ba\n0.500485 0.997799 0.004467 Ba\n0.246018 0.243331 0.495533 Ba\n0.749206 0.249206 0.500000 Ba\n0.244972 0.744972 0.500000 Ba\n0.747799 0.750485 0.504467 Ba\n0.993331 0.496017 0.995533 Ba\n0.261700 0.484976 0.248369 Cd\n0.330022 0.978762 0.248857 Cd\n0.831164 0.979905 0.251143 Cd\n0.763331 0.486606 0.251631 Cd\n0.234976 0.511700 0.748369 Cd\n0.728761 0.580021 0.748857 Cd\n0.729904 0.081164 0.751143 Cd\n0.236607 0.013331 0.751631 Cd\n0.296566 0.054086 0.079644 S\n0.794290 0.051292 0.079835 S\n0.294380 0.555460 0.080378 S\n0.792807 0.552752 0.081208 S\n0.048569 0.466678 0.246859 S\n0.027395 0.964331 0.247463 S\n0.178726 0.767284 0.248897 S\n0.215112 0.273433 0.249062 S\n0.716050 0.274370 0.250938 S\n0.679829 0.768387 0.251103 S\n0.529932 0.966867 0.252537 S\n0.551710 0.469819 0.253141 S\n0.461599 0.721544 0.418792 S\n0.964002 0.725083 0.419622 S\n0.464455 0.221457 0.420165 S\n0.966922 0.224442 0.420356 S\n0.804086 0.546566 0.579644 S\n0.801292 0.044290 0.579835 S\n0.305460 0.544379 0.580378 S\n0.302752 0.042807 0.581208 S\n0.216678 0.298569 0.746859 S\n0.714331 0.277395 0.747463 S\n0.517284 0.428726 0.748896 S\n0.023433 0.465113 0.749062 S\n0.024371 0.966050 0.750938 S\n0.518388 0.929829 0.751103 S\n0.716868 0.779932 0.752537 S\n0.219819 0.801710 0.753141 S\n0.471544 0.711598 0.918792 S\n0.475082 0.214001 0.919622 S\n0.971456 0.714455 0.920165 S\n0.974442 0.216922 0.920356 S\n0.902065 0.265478 0.249079 Sn\n0.985553 0.762439 0.249297 Sn\n0.486256 0.763141 0.250703 Sn\n0.402985 0.266399 0.250921 Sn\n0.015479 0.152065 0.749079 Sn\n0.512439 0.235553 0.749297 Sn\n0.513142 0.736256 0.750703 Sn\n0.016399 0.652985 0.750921 Sn\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ba",
"Cd",
"S",
"Sn"
],
"chemical_system": "Ba-Cd-S-Sn",
"density": 4.103834985573667,
"density_atomic": 0.03482873310523375,
"volume": 1607.8678437943186,
"volume_molar": 17.290725855012642,
"formula_full": "Ba8 Cd8 Sn8 S32",
"formula_reduced": "BaCdSnS4",
"formula_anonymous": "ABCD4",
"formation_energy": -1.18244414541495,
"spacegroup": 43
}
]
}