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{
"id": "jvasp-52599",
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"updated_at": "2022-09-04T14:37:10.140277Z",
"structure_string": "Cu4 Se2\n1.0\n4.136216 0.000000 0.000000\n0.000000 3.977675 0.000000\n0.000000 0.000000 6.484683\nCu Se\n4 2\ndirect\n0.099996 0.500001 0.550787 Cu\n0.599743 0.000000 0.050745 Cu\n0.099743 0.500001 -0.050745 Cu\n0.599996 0.000000 0.449213 Cu\n0.924262 0.000000 0.750008 Se\n0.424262 0.500001 0.249992 Se\n",
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{
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{
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"structure_string": "Cu4 Se8\n1.0\n6.180998 0.000000 0.000000\n-0.000000 6.180998 0.000000\n0.000000 0.000000 6.180998\nCu Se\n4 8\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.388991 0.388991 0.388991 Se\n0.111009 0.611009 0.888991 Se\n0.888991 0.111009 0.611009 Se\n0.611009 0.888991 0.111009 Se\n0.611009 0.611009 0.611009 Se\n0.888991 0.388991 0.111009 Se\n0.111009 0.888991 0.388991 Se\n0.388991 0.111009 0.888991 Se\n",
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"volume": 236.14339851250816,
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"formula_full": "Cu4 Se8",
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"spacegroup": 205
},
{
"id": "jvasp-5686",
"created_at": "2022-09-04T14:36:57.563118Z",
"updated_at": "2022-09-04T14:36:57.563132Z",
"structure_string": "Cu4 Se8 Br4\n1.0\n0.000000 7.937295 0.149306\n4.894470 0.000000 0.000000\n0.000000 -5.196536 -10.725270\nCu Se Br\n4 8 4\ndirect\n0.683508 0.330221 0.747427 Cu\n0.316491 0.830221 0.752573 Cu\n0.316492 0.669779 0.252573 Cu\n0.683508 0.169779 0.247427 Cu\n0.201474 0.003887 0.347861 Se\n0.798526 0.503887 0.152138 Se\n0.798526 -0.003887 0.652138 Se\n0.201473 0.496113 0.847861 Se\n0.075884 0.168083 0.657433 Se\n0.924116 0.668083 0.842566 Se\n0.924116 0.831917 0.342566 Se\n0.075884 0.331917 0.157433 Se\n0.603292 0.420760 0.394388 Br\n0.396708 0.920760 0.105612 Br\n0.396708 0.579240 0.605612 Br\n0.603292 0.079240 0.894388 Br\n",
"nsites": 16,
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"elements": [
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"density": 4.848406233511616,
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"volume": 412.8669376276949,
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"formula_full": "Cu4 Se8 Br4",
"formula_reduced": "CuSe2Br",
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},
{
"id": "jvasp-5827",
"created_at": "2022-09-04T14:35:50.829216Z",
"updated_at": "2022-09-04T14:35:50.829250Z",
"structure_string": "Cu4 Se8 Cl4\n1.0\n0.000000 7.753843 0.082524\n4.874678 0.000000 0.000000\n0.000000 -5.104377 -10.217021\nCu Se Cl\n4 8 4\ndirect\n0.175544 0.329010 0.247072 Cu\n0.824455 0.829010 0.252929 Cu\n0.824455 0.670991 0.752929 Cu\n0.175544 0.170990 0.747072 Cu\n0.293064 0.504038 0.647432 Se\n0.706935 0.004038 0.852569 Se\n0.706936 0.495962 0.352569 Se\n0.293064 -0.004038 0.147432 Se\n0.575888 0.333407 0.652741 Se\n0.424111 0.833407 0.847259 Se\n0.424111 0.666593 0.347259 Se\n0.575889 0.166593 0.152741 Se\n0.902193 0.576806 0.111282 Cl\n0.097807 0.076806 0.388718 Cl\n0.097807 0.423194 0.888718 Cl\n0.902193 0.923194 0.611282 Cl\n",
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{
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"created_at": "2022-09-04T14:38:12.277492Z",
"updated_at": "2022-09-04T14:38:12.277509Z",
"structure_string": "Cu4 Si2 Ni1 S7\n1.0\n5.303298 -0.000297 0.000172\n-2.651370 5.782082 0.002961\n-0.000266 -1.238306 8.098037\nCu Si Ni S\n4 2 1 7\ndirect\n0.120401 0.279968 0.432879 Cu\n0.840346 0.720017 0.567141 Cu\n0.705549 0.420153 0.139301 Cu\n0.285314 0.579839 0.860690 Cu\n0.582659 0.148893 0.717771 Si\n0.433791 0.851116 0.282230 Si\n0.000542 0.999989 -0.000009 Ni\n0.941819 0.428679 0.648832 S\n0.388018 0.275636 0.914110 S\n0.678367 0.874792 0.787563 S\n0.269014 -0.000012 0.500003 S\n0.803620 0.125215 0.212446 S\n0.513154 0.571317 0.351147 S\n0.112401 0.724388 0.085897 S\n",
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"density": 3.9686100781862024,
"density_atomic": 0.05637598694280692,
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{
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"created_at": "2022-09-04T14:37:33.585117Z",
"updated_at": "2022-09-04T14:37:33.585129Z",
"structure_string": "Cu4 Si2 S6\n1.0\n3.187619 -5.521118 0.000000\n3.187619 5.521118 0.000000\n0.000000 -0.000000 6.175527\nCu Si S\n4 2 6\ndirect\n0.331706 -0.000000 0.378460 Cu\n0.000000 0.000000 0.853464 Cu\n0.668294 0.668294 0.378460 Cu\n-0.000000 0.331706 0.378460 Cu\n0.666667 0.333333 0.854544 Si\n0.333333 0.666667 0.854544 Si\n0.355046 -0.000000 0.007406 S\n-0.000000 0.355046 0.007406 S\n0.333333 0.666667 0.519533 S\n0.644954 0.644954 0.007406 S\n0.000000 0.000000 0.490780 S\n0.666667 0.333333 0.519533 S\n",
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"formula_full": "Cu4 Si2 S6",
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{
"id": "jvasp-53448",
"created_at": "2022-09-04T14:35:56.308951Z",
"updated_at": "2022-09-04T14:35:56.308961Z",
"structure_string": "Cu4 Si2 Te6\n1.0\n7.297056 -0.007658 0.001646\n2.391659 6.925971 -0.000299\n3.647010 -0.003060 6.361736\nCu Si Te\n4 2 6\ndirect\n0.987159 0.006737 0.003336 Cu\n0.341230 0.001175 0.326808 Cu\n0.157108 0.506693 0.663618 Cu\n0.834554 0.501170 0.340187 Cu\n0.681475 0.985723 0.663220 Si\n0.511220 0.485752 0.003731 Si\n0.370094 0.871292 0.001323 Te\n0.050758 0.879202 0.663284 Te\n0.880570 0.379229 0.003670 Te\n0.709004 0.872232 0.337123 Te\n0.537972 0.371269 0.665637 Te\n0.212671 0.372241 0.329822 Te\n",
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{
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"created_at": "2022-09-04T14:38:13.736444Z",
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"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",
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{
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"created_at": "2022-09-04T14:37:11.323545Z",
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"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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{
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"created_at": "2022-09-04T14:38:31.164085Z",
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"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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{
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"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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]
}