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{
"id": "jvasp-60667",
"created_at": "2022-09-04T14:36:59.953735Z",
"updated_at": "2022-09-04T14:36:59.953757Z",
"structure_string": "Cu4 Te8 Cl4\n1.0\n0.000000 8.245219 0.000117\n5.040777 0.000000 0.000000\n0.000000 -5.582873 -10.779231\nCu Te Cl\n4 8 4\ndirect\n0.827718 0.856894 0.252139 Cu\n0.172283 0.356894 0.247861 Cu\n0.172283 0.143107 0.747861 Cu\n0.827718 0.643107 0.752139 Cu\n0.581658 0.209173 0.139269 Te\n0.418342 0.709174 0.360730 Te\n0.418342 0.790827 0.860730 Te\n0.581658 0.290827 0.639269 Te\n0.264833 0.009767 0.133377 Te\n0.735167 0.509768 0.366623 Te\n0.735167 0.990233 0.866623 Te\n0.264833 0.490233 0.633377 Te\n0.089775 0.104905 0.378764 Cl\n0.910225 0.604905 0.121236 Cl\n0.910225 0.895096 0.621236 Cl\n0.089775 0.395096 0.878764 Cl\n",
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{
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"structure_string": "Cu4 Te8\n1.0\n6.662321 -0.000000 0.000000\n0.000000 6.662321 0.000000\n-0.000000 -0.000000 6.662321\nCu Te\n4 8\ndirect\n0.500000 0.500000 -0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.123147 0.876853 0.376853 Te\n0.876853 0.376853 0.123147 Te\n0.376853 0.123147 0.876853 Te\n0.623147 0.623147 0.623147 Te\n0.876853 0.123147 0.623147 Te\n0.123147 0.623147 0.876853 Te\n0.623147 0.876853 0.123147 Te\n0.376853 0.376853 0.376853 Te\n",
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{
"id": "jvasp-113030",
"created_at": "2022-09-04T14:38:43.631069Z",
"updated_at": "2022-09-04T14:38:43.631102Z",
"structure_string": "Cu4 Te4 Se4 I4\n1.0\n4.795132 0.000000 0.000000\n-0.000000 7.714241 3.677584\n0.000000 0.119312 12.845589\nCu Te Se I\n4 4 4 4\ndirect\n0.878796 0.795497 0.253810 Cu\n0.121203 0.204502 0.746190 Cu\n0.378796 0.204502 0.246190 Cu\n0.621203 0.795497 0.753810 Cu\n0.503756 0.713081 0.144658 Te\n0.496244 0.286918 0.855342 Te\n0.003756 0.286918 0.355342 Te\n0.996243 0.713081 0.644658 Te\n0.726645 0.426432 0.152432 Se\n0.273355 0.573567 0.847568 Se\n0.226645 0.573568 0.347568 Se\n0.773355 0.426432 0.652432 Se\n0.639947 0.904846 0.393862 I\n0.360052 0.095154 0.606138 I\n0.139948 0.095154 0.106138 I\n0.860052 0.904846 0.893862 I\n",
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"elements": [
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"density": 5.574302685216085,
"density_atomic": 0.033822015243898274,
"volume": 473.064655805408,
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"formula_full": "Cu4 Te4 Se4 I4",
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},
{
"id": "jvasp-89079",
"created_at": "2022-09-04T14:36:17.220171Z",
"updated_at": "2022-09-04T14:36:17.220195Z",
"structure_string": "Cu4 Te4 O12\n1.0\n5.741871 -0.000000 0.000000\n0.000000 6.039846 0.000000\n0.000000 0.000000 7.220247\nCu Te O\n4 4 12\ndirect\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.003169 0.010690 0.750000 Te\n0.496830 0.510690 0.750000 Te\n0.996830 0.989311 0.250000 Te\n0.503169 0.489311 0.250000 Te\n0.338735 0.951426 0.750000 O\n0.838735 0.548575 0.250000 O\n0.406884 0.698710 0.442365 O\n0.406884 0.698710 0.057635 O\n0.906884 0.801291 0.942365 O\n0.093116 0.198710 0.442365 O\n0.593116 0.301290 0.557636 O\n0.593116 0.301290 0.942365 O\n0.093116 0.198710 0.057635 O\n0.906884 0.801291 0.557636 O\n0.661264 0.048575 0.250000 O\n0.161264 0.451426 0.750000 O\n",
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"volume": 250.3982857573707,
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"formula_full": "Cu4 Te4 O12",
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{
"id": "jvasp-57441",
"created_at": "2022-09-04T14:37:32.191618Z",
"updated_at": "2022-09-04T14:37:32.191651Z",
"structure_string": "Cu4 Te4 O12\n1.0\n0.000000 5.070152 0.106352\n9.368047 0.000000 0.000000\n0.000000 -4.590609 -6.056574\nCu Te O\n4 4 12\ndirect\n0.617420 0.487172 0.356091 Cu\n0.617420 0.012828 0.856090 Cu\n0.382579 0.512828 0.643909 Cu\n0.382579 0.987173 0.143910 Cu\n0.852969 0.792559 0.593076 Te\n0.147030 0.207442 0.406924 Te\n0.147030 0.292558 0.906923 Te\n0.852970 0.707442 0.093076 Te\n0.675321 0.606406 0.590251 O\n0.324678 0.106405 0.909749 O\n0.587536 0.135023 0.642063 O\n0.587536 0.364977 0.142064 O\n0.846881 0.848984 0.846435 O\n0.324679 0.393595 0.409749 O\n0.675321 0.893595 0.090251 O\n0.846881 0.651017 0.346435 O\n0.412463 0.635023 0.857936 O\n0.412463 0.864977 0.357936 O\n0.153119 0.151017 0.153565 O\n0.153118 0.348983 0.653565 O\n",
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{
"id": "jvasp-55180",
"created_at": "2022-09-04T14:38:35.641641Z",
"updated_at": "2022-09-04T14:38:35.641664Z",
"structure_string": "Cu4 Te4 Cl4 O10\n1.0\n7.602315 -0.000000 -0.000000\n0.000000 7.602315 0.000000\n-0.000000 0.000000 6.382054\nCu Te Cl O\n4 4 4 10\ndirect\n0.452007 0.735388 0.844158 Cu\n0.547994 0.264612 0.844158 Cu\n0.735388 0.547994 0.155842 Cu\n0.264612 0.452007 0.155842 Cu\n0.654008 0.169905 0.359221 Te\n0.169905 0.345993 0.640778 Te\n0.830096 0.654008 0.640778 Te\n0.345993 0.830096 0.359221 Te\n0.093252 0.213352 0.195662 Cl\n0.906749 0.786649 0.195662 Cl\n0.786649 0.093252 0.804338 Cl\n0.213352 0.906749 0.804338 Cl\n0.668051 0.591400 0.862412 O\n0.500000 0.000000 0.214240 O\n0.331949 0.408601 0.862412 O\n0.529853 0.774376 0.554668 O\n0.774376 0.470147 0.445331 O\n0.470147 0.225625 0.554668 O\n0.408601 0.668051 0.137588 O\n-0.000000 0.500000 0.785759 O\n0.225625 0.529853 0.445331 O\n0.591400 0.331949 0.137588 O\n",
"nsites": 22,
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"elements": [
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"density": 4.800792836673395,
"density_atomic": 0.05964451139872225,
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"formula_full": "Cu4 Te4 Cl4 O10",
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{
"id": "jvasp-13845",
"created_at": "2022-09-04T14:37:03.847738Z",
"updated_at": "2022-09-04T14:37:03.847767Z",
"structure_string": "Cu4 Te2\n1.0\n2.151266 -3.726102 0.000000\n2.151266 3.726102 -0.000000\n0.000000 -0.000000 8.479487\nCu Te\n4 2\ndirect\n0.333334 0.666668 0.150717 Cu\n0.666668 0.333334 0.150717 Cu\n0.666668 0.333334 0.849283 Cu\n0.333334 0.666668 0.849283 Cu\n-0.000000 0.000000 0.273121 Te\n-0.000000 0.000000 0.726879 Te\n",
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"spacegroup": 191
},
{
"id": "jvasp-20477",
"created_at": "2022-09-04T14:37:44.659362Z",
"updated_at": "2022-09-04T14:37:44.659384Z",
"structure_string": "Cu4 Te2\n1.0\n2.151321 -3.726199 -0.000000\n2.151321 3.726199 0.000000\n-0.000000 -0.000000 8.480143\nCu Te\n4 2\ndirect\n0.333333 0.666667 0.150707 Cu\n0.666667 0.333333 0.150707 Cu\n0.666667 0.333333 0.849292 Cu\n0.333333 0.666667 0.849292 Cu\n0.000000 0.000000 0.273099 Te\n0.000000 0.000000 0.726901 Te\n",
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{
"id": "jvasp-117116",
"created_at": "2022-09-04T14:38:46.648163Z",
"updated_at": "2022-09-04T14:38:46.648187Z",
"structure_string": "Cu4 Sn4 Pd8\n1.0\n3.990236 -0.000000 0.000000\n0.000000 7.948920 0.000000\n0.000000 0.000000 7.992991\nCu Sn Pd\n4 4 8\ndirect\n0.000000 0.000000 0.000000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.500000 0.243252 0.500000 Cu\n0.500000 0.756748 0.500000 Cu\n-0.000000 0.250072 0.751829 Sn\n-0.000000 0.749928 0.248171 Sn\n-0.000000 0.250072 0.248171 Sn\n-0.000000 0.749928 0.751829 Sn\n-0.000000 0.500000 -0.000000 Pd\n0.500000 0.000000 0.748618 Pd\n0.500000 0.000000 0.251382 Pd\n0.500000 0.248020 -0.000000 Pd\n0.500000 0.751980 -0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.500000 0.500000 0.725525 Pd\n0.500000 0.500000 0.274475 Pd\n",
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],
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{
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"created_at": "2022-09-04T14:38:31.164085Z",
"updated_at": "2022-09-04T14:38:31.164114Z",
"structure_string": "Cu4 Sn2 Se6\n1.0\n7.003576 -0.017716 -1.178055\n-1.783974 5.849328 -3.520639\n-0.019661 -0.006332 7.056322\nCu Sn Se\n4 2 6\ndirect\n0.381145 0.383543 0.888099 Cu\n0.881146 0.888100 0.383542 Cu\n0.879677 0.200443 0.037529 Cu\n0.379676 0.037530 0.200443 Cu\n0.896695 0.550617 0.733939 Sn\n0.396695 0.733940 0.550617 Sn\n0.994426 0.582921 0.396075 Se\n0.519679 0.761441 0.235725 Se\n0.018383 0.949051 0.118612 Se\n0.494425 0.396076 0.582920 Se\n0.518383 0.118612 0.949050 Se\n0.019678 0.235726 0.761441 Se\n",
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{
"id": "jvasp-10689",
"created_at": "2022-09-04T14:37:11.323545Z",
"updated_at": "2022-09-04T14:37:11.323567Z",
"structure_string": "Cu4 Sn2 S6\n1.0\n6.321495 -0.000000 2.248536\n3.160747 5.808882 1.124268\n0.015624 -0.000000 6.740684\nCu Sn S\n4 2 6\ndirect\n0.441360 0.162326 0.987744 Cu\n0.264073 0.494317 0.486787 Cu\n0.603686 0.837674 0.487745 Cu\n0.758390 0.505683 0.986787 Cu\n0.908662 0.185695 0.503856 Sn\n0.094358 0.814304 0.003856 Sn\n0.243402 0.816770 0.603006 S\n0.060171 0.183230 0.103006 S\n0.407854 0.476598 0.123550 S\n0.884452 0.523402 0.623550 S\n0.698757 0.830686 0.124056 S\n0.529444 0.169313 0.624055 S\n",
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"formula_full": "Cu4 Sn2 S6",
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"spacegroup": 9
},
{
"id": "jvasp-13257",
"created_at": "2022-09-04T14:38:13.736444Z",
"updated_at": "2022-09-04T14:38:13.736472Z",
"structure_string": "Cu4 Sn1 P10\n1.0\n7.344190 0.004822 0.003410\n3.676272 6.367490 0.000000\n3.676272 2.122497 6.003326\nCu Sn P\n4 1 10\ndirect\n0.000034 -0.000011 -0.000011 Cu\n0.380031 0.370635 0.370635 Cu\n0.380031 0.878698 0.370635 Cu\n0.380031 0.370635 0.878699 Cu\n0.711804 0.429399 0.429399 Sn\n0.504386 0.506354 0.994630 P\n0.504386 0.994630 0.506354 P\n0.381081 0.872973 0.872974 P\n0.872192 0.380544 0.873632 P\n0.001049 0.504030 0.504030 P\n0.504386 0.994630 0.994630 P\n0.872193 0.873631 0.380545 P\n0.872192 0.873631 0.873632 P\n0.001048 0.504030 0.990893 P\n0.001049 0.990893 0.504030 P\n",
"nsites": 15,
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"formula_reduced": "Cu4SnP10",
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"spacegroup": 160
}
]
}