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{
"id": "jvasp-5278",
"created_at": "2022-09-04T14:36:09.328722Z",
"updated_at": "2022-09-04T14:36:09.328745Z",
"structure_string": "K2 H2 C2 O6\n1.0\n3.671858 0.103657 0.032307\n-0.233168 5.626930 0.042790\n-1.592225 -2.516817 7.195606\nK H C O\n2 2 2 6\ndirect\n0.295316 0.174598 0.330166 K\n0.704686 0.825402 0.669835 K\n0.458094 0.293676 0.972193 H\n0.541907 0.706325 0.027808 H\n0.137763 0.376796 0.764012 C\n0.862239 0.623205 0.235989 C\n0.105527 0.705747 0.384851 O\n0.894474 0.294254 0.615150 O\n0.271851 0.206965 0.847971 O\n0.728151 0.793035 0.152030 O\n0.265549 0.606060 0.840292 O\n0.734453 0.393941 0.159709 O\n",
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{
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"structure_string": "Na2 Zr2 Cu2 S6\n1.0\n3.707296 0.000000 -0.000000\n-1.853649 6.433699 0.000000\n0.000000 -0.000000 9.791211\nNa Zr Cu S\n2 2 2 6\ndirect\n0.750685 0.501368 0.750000 Na\n0.249316 0.498632 0.250000 Na\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.468574 0.937148 0.750000 Cu\n0.531427 0.062852 0.250000 Cu\n0.920858 0.841717 0.250000 S\n0.366717 0.733434 0.941533 S\n0.079142 0.158284 0.750000 S\n0.366717 0.733434 0.558467 S\n0.633283 0.266566 0.058467 S\n0.633283 0.266566 0.441533 S\n",
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"volume_molar": 11.71990434894439,
"formula_full": "Na2 Zr2 Cu2 S6",
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{
"id": "jvasp-86831",
"created_at": "2022-09-04T14:36:17.440713Z",
"updated_at": "2022-09-04T14:36:17.440735Z",
"structure_string": "Tl2 P2 Au2 Se6\n1.0\n6.457071 0.021304 -3.006107\n-3.881908 5.970305 -0.130952\n0.013797 -0.005308 8.348496\nTl P Au Se\n2 2 2 6\ndirect\n0.943195 0.285592 0.228788 Tl\n0.056804 0.714407 0.771212 Tl\n0.621676 0.030827 0.652504 P\n0.378324 0.969173 0.347497 P\n0.760275 0.760275 -0.000000 Au\n0.239725 0.239725 -0.000000 Au\n0.422825 0.764265 0.187090 Se\n0.518455 0.322601 0.327319 Se\n0.577175 0.235735 0.812910 Se\n0.481545 0.677398 0.672682 Se\n0.004717 0.808864 0.327319 Se\n0.995283 0.191136 0.672681 Se\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Au-P-Se-Tl",
"density": 6.8868803448032665,
"density_atomic": 0.037184881486109315,
"volume": 322.71179900042677,
"volume_molar": 16.195132320778306,
"formula_full": "Tl2 P2 Au2 Se6",
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{
"id": "jvasp-106145",
"created_at": "2022-09-04T14:36:10.843143Z",
"updated_at": "2022-09-04T14:36:10.843161Z",
"structure_string": "Ag1 Bi1 Te3 Pb1\n1.0\n5.787206 -0.008114 -5.101683\n-0.588802 4.238142 -6.419538\n0.004353 0.008114 7.714850\nAg Bi Te Pb\n1 1 3 1\ndirect\n0.002116 0.002116 0.000000 Ag\n0.327863 0.327863 0.000000 Bi\n0.492963 0.992962 0.500000 Te\n0.155562 0.655561 0.499999 Te\n0.847478 0.347478 0.500001 Te\n0.674022 0.674022 0.000001 Pb\n",
"nsites": 6,
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],
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{
"id": "jvasp-95186",
"created_at": "2022-09-04T14:36:17.890047Z",
"updated_at": "2022-09-04T14:36:17.890076Z",
"structure_string": "Cu4 Sb4 Pb4 S12\n1.0\n7.876434 0.000022 0.000043\n0.000032 8.215228 0.000077\n-0.000016 -0.000070 8.761485\nCu Sb Pb S\n4 4 4 12\ndirect\n0.242832 0.277932 0.428813 Cu\n0.742835 0.722069 0.928809 Cu\n0.757166 0.277930 0.428803 Cu\n0.257173 0.722069 0.928813 Cu\n0.499994 0.073093 0.054332 Sb\n-0.000000 0.926906 0.554335 Sb\n0.500004 0.490272 0.664169 Sb\n0.000000 0.509727 0.164169 Sb\n0.499998 0.559320 0.184661 Pb\n0.000000 0.440680 0.684662 Pb\n0.499999 0.926649 0.502453 Pb\n0.999992 0.073353 0.002452 Pb\n0.499998 0.232487 0.298277 S\n0.000003 0.767513 0.798281 S\n0.000003 0.238187 0.288172 S\n0.265185 0.564852 0.484476 S\n0.500002 0.761812 0.788173 S\n0.234815 0.435147 0.984470 S\n0.763232 0.108139 0.644183 S\n0.734818 0.564852 0.484470 S\n0.236762 0.108138 0.644188 S\n0.765182 0.435146 0.984475 S\n0.263230 0.891864 0.144186 S\n0.736759 0.891861 0.144185 S\n",
"nsites": 24,
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"formula_full": "Cu4 Sb4 Pb4 S12",
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{
"id": "jvasp-86229",
"created_at": "2022-09-04T14:36:17.648647Z",
"updated_at": "2022-09-04T14:36:17.648671Z",
"structure_string": "Tl2 P2 Au2 Se6\n1.0\n6.458711 0.021447 -3.005196\n-3.883328 5.970670 -0.132130\n0.014311 -0.006659 8.347047\nTl P Au Se\n2 2 2 6\ndirect\n0.943249 0.285504 0.228752 Tl\n0.056750 0.714497 0.771248 Tl\n0.621613 0.030925 0.652539 P\n0.378386 0.969075 0.347461 P\n0.760394 0.760394 -0.000000 Au\n0.239606 0.239606 -0.000000 Au\n0.422924 0.764141 0.187065 Se\n0.518538 0.322455 0.327267 Se\n0.577075 0.235860 0.812935 Se\n0.481461 0.677545 0.672733 Se\n0.004812 0.808730 0.327267 Se\n0.995188 0.191271 0.672733 Se\n",
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"formula_full": "Tl2 P2 Au2 Se6",
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"spacegroup": 12
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{
"id": "jvasp-85599",
"created_at": "2022-09-04T14:36:08.985135Z",
"updated_at": "2022-09-04T14:36:08.985154Z",
"structure_string": "La3 C3 O9 F3\n1.0\n7.262620 -0.000000 0.000000\n-3.631310 6.289614 -0.000000\n-0.000000 -0.000000 4.943116\nLa C O F\n3 3 9 3\ndirect\n0.673652 0.673652 0.000000 La\n0.326348 0.000000 0.000000 La\n-0.000000 0.326348 0.000000 La\n0.602683 0.000000 0.500000 C\n-0.000000 0.602683 0.500000 C\n0.397317 0.397317 0.500000 C\n-0.000000 0.423033 0.500000 O\n0.576966 0.576966 0.500000 O\n0.313003 0.313003 0.270712 O\n0.686996 0.000000 0.729288 O\n0.686996 0.000000 0.270712 O\n0.423033 0.000000 0.500000 O\n0.313003 0.313003 0.729288 O\n-0.000000 0.686996 0.270712 O\n-0.000000 0.686996 0.729288 O\n0.666667 0.333333 0.000000 F\n0.000000 0.000000 0.000000 F\n0.333333 0.666667 0.000000 F\n",
"nsites": 18,
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{
"id": "jvasp-12600",
"created_at": "2022-09-04T14:37:31.937932Z",
"updated_at": "2022-09-04T14:37:31.937954Z",
"structure_string": "K2 H2 Se2 O6\n1.0\n5.001686 -0.009525 0.015840\n-0.136768 5.723962 -0.036810\n-1.996453 -2.259909 5.953121\nK H Se O\n2 2 2 6\ndirect\n0.358613 0.639808 0.221677 K\n0.641388 0.360193 0.778323 K\n0.265240 0.104129 0.053989 H\n0.734761 0.895871 0.946011 H\n0.945661 0.177417 0.329744 Se\n0.054340 0.822583 0.670256 Se\n0.240138 0.115197 0.900599 O\n0.759863 0.884803 0.099401 O\n0.848578 0.402680 0.223878 O\n0.151422 0.597320 0.776122 O\n0.283693 0.153140 0.322569 O\n0.716308 0.846860 0.677431 O\n",
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{
"id": "jvasp-57054",
"created_at": "2022-09-04T14:37:30.288327Z",
"updated_at": "2022-09-04T14:37:30.288337Z",
"structure_string": "K2 Na2 Ti2 O6\n1.0\n5.480024 0.030424 0.344736\n0.619917 5.076415 2.704234\n0.018014 -0.018538 6.218591\nK Na Ti O\n2 2 2 6\ndirect\n0.250000 0.262333 0.475333 K\n0.750000 0.737665 0.524668 K\n0.250000 0.577466 0.845065 Na\n0.750000 0.422532 0.154935 Na\n0.749999 0.053213 0.893573 Ti\n0.250000 0.946785 0.106426 Ti\n0.495935 0.811284 0.946431 O\n0.995935 0.757716 0.053570 O\n0.004065 0.242282 0.946431 O\n0.504064 0.188713 0.053569 O\n0.250000 0.784865 0.430268 O\n0.749999 0.215133 0.569732 O\n",
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{
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"created_at": "2022-09-04T14:37:32.433669Z",
"updated_at": "2022-09-04T14:37:32.433682Z",
"structure_string": "Ba2 Na2 H6 Pd2\n1.0\n3.032506 -5.252455 0.000000\n3.032506 5.252455 0.000000\n0.000000 0.000000 6.146438\nBa Na H Pd\n2 2 6 2\ndirect\n0.333334 0.666668 0.250000 Ba\n0.666668 0.333334 0.750000 Ba\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.833208 0.166793 0.250000 H\n0.333588 0.166793 0.250000 H\n0.833208 0.666414 0.250000 H\n0.166793 0.333588 0.750000 H\n0.666414 0.833208 0.750000 H\n0.166793 0.833208 0.750000 H\n0.666668 0.333334 0.250000 Pd\n0.333334 0.666668 0.750000 Pd\n",
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{
"id": "jvasp-10969",
"created_at": "2022-09-04T14:37:12.043369Z",
"updated_at": "2022-09-04T14:37:12.043388Z",
"structure_string": "K2 Th2 Cu2 S6\n1.0\n4.085172 0.000000 0.000000\n-2.042586 6.850014 -0.000000\n0.000000 0.000000 10.569499\nK Th Cu S\n2 2 2 6\ndirect\n0.744033 0.488067 0.250000 K\n0.255965 0.511932 0.750000 K\n0.000000 0.000000 0.000000 Th\n0.000000 0.000000 0.500000 Th\n0.466742 0.933486 0.250000 Cu\n0.533256 0.066513 0.750000 Cu\n0.629415 0.258831 0.932799 S\n0.370583 0.741168 0.067201 S\n0.933667 0.867337 0.750000 S\n0.066331 0.132662 0.250000 S\n0.370583 0.741168 0.432799 S\n0.629415 0.258831 0.567201 S\n",
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{
"id": "jvasp-28672",
"created_at": "2022-09-04T14:37:32.053980Z",
"updated_at": "2022-09-04T14:37:32.054007Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.225414 -0.000048 -0.000005\n-1.612749 2.793186 -0.000035\n-0.000051 -0.000442 33.071278\nMo W Se S\n2 2 2 6\ndirect\n0.333259 0.666556 0.091887 Mo\n0.333244 0.666433 0.468224 Mo\n0.666814 0.333575 0.280268 W\n0.666680 0.333442 0.662540 W\n0.333315 0.666694 0.714563 Se\n0.333358 0.666812 0.610471 Se\n0.333411 0.666761 0.327579 S\n0.666587 0.333206 0.044857 S\n0.666515 0.332969 0.421173 S\n0.666616 0.333280 0.138952 S\n0.666668 0.333289 0.515298 S\n0.333524 0.666992 0.232942 S\n",
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]
}