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{
"id": "jvasp-51685",
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{
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"structure_string": "Cu4 H6 Cl2 O6\n1.0\n5.766728 0.016922 0.000000\n-0.287365 5.679112 0.000000\n0.000000 0.000000 6.147312\nCu H Cl O\n4 6 2 6\ndirect\n0.995749 0.520617 0.750000 Cu\n0.500001 0.500000 0.000000 Cu\n0.500001 0.500000 0.500000 Cu\n0.004252 0.479383 0.250000 Cu\n0.799421 0.191628 0.534980 H\n0.200581 0.808371 0.465020 H\n0.799421 0.191628 0.965020 H\n0.452259 0.165003 0.750000 H\n0.200581 0.808371 0.034980 H\n0.547742 0.834997 0.250000 H\n0.279278 0.113569 0.250000 Cl\n0.720723 0.886430 0.750000 Cl\n0.189592 0.636152 0.005177 O\n0.810410 0.363848 0.505177 O\n0.611104 0.676277 0.250000 O\n0.388897 0.323722 0.750000 O\n0.189592 0.636152 0.494823 O\n0.810410 0.363848 0.994823 O\n",
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{
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"structure_string": "Cu4 H4 O4 F4\n1.0\n5.086967 -0.058402 0.000000\n-2.150612 4.919429 0.000000\n0.000000 0.000000 6.411602\nCu H O F\n4 4 4 4\ndirect\n0.989656 0.758709 0.379423 Cu\n0.010345 0.741291 0.879423 Cu\n0.010345 0.241291 0.620576 Cu\n0.989656 0.258709 0.120576 Cu\n0.391363 0.752675 0.136267 H\n0.608638 0.747325 0.636267 H\n0.608638 0.247325 0.863733 H\n0.391363 0.252675 0.363733 H\n0.172618 0.164658 0.360808 O\n0.827383 0.335342 0.860808 O\n0.827383 0.835342 0.639191 O\n0.172618 0.664658 0.139192 O\n0.721203 0.369017 0.388464 F\n0.278797 0.130983 0.888464 F\n0.278798 0.630983 0.611535 F\n0.721204 0.869017 0.111535 F\n",
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{
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"updated_at": "2022-09-04T14:35:57.778710Z",
"structure_string": "Cu4 H4 I4 O16\n1.0\n11.072143 0.000000 0.000000\n0.000000 6.725067 0.000000\n0.000000 -0.000000 4.534660\nCu H I O\n4 4 4 16\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.493857 0.250000 0.912505 H\n-0.006143 0.250000 0.587495 H\n0.506143 0.750000 0.087495 H\n0.006143 0.750000 0.412505 H\n0.758335 0.750000 0.032751 I\n0.258335 0.750000 0.467249 I\n0.241665 0.250000 0.967249 I\n0.741665 0.250000 0.532751 I\n0.029944 0.250000 0.789757 O\n0.529944 0.250000 0.710243 O\n0.160610 0.047721 0.182477 O\n0.660610 0.452280 0.317523 O\n0.839390 0.547721 0.817523 O\n0.339390 0.952280 0.682477 O\n0.839390 0.952280 0.817523 O\n0.382509 0.250000 0.181134 O\n0.160610 0.452280 0.182477 O\n0.660610 0.047721 0.317523 O\n0.617491 0.750000 0.818866 O\n0.117491 0.750000 0.681134 O\n0.470056 0.750000 0.289757 O\n0.882509 0.250000 0.318866 O\n0.339390 0.547721 0.682477 O\n0.970056 0.750000 0.210243 O\n",
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{
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"structure_string": "Cu4 H4 Cl4 O4\n1.0\n5.406142 0.000000 -2.906539\n0.000000 6.737126 0.000000\n0.086899 0.000000 5.620414\nCu H Cl O\n4 4 4 4\ndirect\n0.030498 0.381824 0.777610 Cu\n0.969502 0.881824 0.722389 Cu\n0.969502 0.618177 0.222389 Cu\n0.030498 0.118177 0.277610 Cu\n0.702587 0.339719 0.941107 H\n0.297413 0.839720 0.558892 H\n0.297413 0.660281 0.058892 H\n0.702587 0.160281 0.441107 H\n0.322473 0.414630 0.636473 Cl\n0.677527 0.914630 0.863526 Cl\n0.677527 0.585371 0.363526 Cl\n0.322473 0.085371 0.136473 Cl\n0.884483 0.354320 0.038535 O\n0.115517 0.854320 0.461465 O\n0.115517 0.645680 0.961464 O\n0.884483 0.145680 0.538534 O\n",
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{
"id": "jvasp-98331",
"created_at": "2022-09-04T14:35:54.656425Z",
"updated_at": "2022-09-04T14:35:54.656444Z",
"structure_string": "Cu4 H16 Se4 O20\n1.0\n6.628037 0.000000 0.000000\n0.000000 9.157530 0.000000\n0.000000 0.000000 7.388302\nCu H Se O\n4 16 4 20\ndirect\n0.973061 0.349299 0.708741 Cu\n0.526940 0.650701 0.208741 Cu\n0.473061 0.150701 0.291259 Cu\n0.026940 0.849299 0.791259 Cu\n0.315811 0.071607 0.902631 H\n0.184189 0.928393 0.402631 H\n0.815812 0.428393 0.097369 H\n0.684189 0.571607 0.597369 H\n0.258206 0.098384 0.701674 H\n0.241795 0.901616 0.201675 H\n0.758206 0.401616 0.298325 H\n0.741795 0.598384 0.798325 H\n0.366845 0.305524 0.568066 H\n0.633156 0.805524 0.931934 H\n0.866845 0.194476 0.431934 H\n0.942236 0.792300 0.129904 H\n0.557765 0.207700 0.629904 H\n0.442235 0.707700 0.870095 H\n0.057765 0.292300 0.370096 H\n0.133156 0.694476 0.068066 H\n0.730143 0.888506 0.460516 Se\n0.769858 0.111494 0.960516 Se\n0.230143 0.611494 0.539484 Se\n0.269857 0.388506 0.039484 Se\n0.698790 0.432966 0.182149 O\n0.801211 0.567034 0.682149 O\n0.066800 0.793044 0.050057 O\n0.433200 0.206956 0.550057 O\n0.566800 0.706956 0.949942 O\n0.933201 0.293044 0.449942 O\n0.733620 0.060709 0.355743 O\n0.766381 0.939291 0.855743 O\n0.301210 0.932966 0.317851 O\n0.233620 0.439291 0.644256 O\n0.756769 0.777105 0.270005 O\n0.743232 0.222895 0.770005 O\n0.256769 0.722895 0.729994 O\n0.243231 0.277105 0.229994 O\n0.979653 0.889940 0.533954 O\n0.520348 0.110060 0.033954 O\n0.479652 0.610060 0.466045 O\n0.020348 0.389940 0.966045 O\n0.266381 0.560709 0.144256 O\n0.198790 0.067034 0.817851 O\n",
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{
"id": "jvasp-40165",
"created_at": "2022-09-04T14:38:07.913981Z",
"updated_at": "2022-09-04T14:38:07.914003Z",
"structure_string": "Cu4 H12 N4 Cl4\n1.0\n-4.180805 4.180805 4.180805\n-4.180805 -4.180805 -4.180805\n4.180805 -4.180805 4.180805\nCu H N Cl\n4 12 4 4\ndirect\n0.000000 0.243549 0.000000 Cu\n0.499999 0.499999 0.243549 Cu\n0.756450 0.256450 0.256450 Cu\n0.743549 0.000000 0.499999 Cu\n0.134903 0.969470 0.988653 H\n0.646249 0.511345 0.980816 H\n0.488654 0.634903 0.969470 H\n0.853750 0.834568 0.865095 H\n0.019183 0.530528 0.665431 H\n0.365096 0.353750 0.834568 H\n0.165431 0.519182 0.530528 H\n0.030529 0.665431 0.519182 H\n0.480816 0.146249 0.511345 H\n0.334568 0.865095 0.353750 H\n0.011346 0.980816 0.146249 H\n0.469471 0.988653 0.634903 H\n0.499999 0.499999 0.980359 N\n0.000000 0.980359 0.000000 N\n0.480359 0.000000 0.499999 N\n0.019640 0.519639 0.519639 N\n0.499999 0.499999 0.536689 Cl\n0.000000 0.536689 0.000000 Cl\n0.036689 0.000000 0.499999 Cl\n0.463310 0.963310 0.963310 Cl\n",
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{
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"created_at": "2022-09-04T14:37:10.927615Z",
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"structure_string": "Cu4 Ge2 S6\n1.0\n6.450616 0.031214 1.035940\n1.617584 5.406402 3.215061\n0.031559 0.009430 6.528385\nCu Ge S\n4 2 6\ndirect\n0.139781 0.030798 0.168022 Cu\n0.140139 0.373206 0.496592 Cu\n0.639782 0.198820 0.831978 Cu\n0.640139 0.869797 0.503409 Cu\n0.121313 0.723458 0.824367 Ge\n0.621314 0.547824 0.175635 Ge\n0.512021 0.248922 0.496767 S\n0.012020 0.745688 0.503234 S\n0.513716 0.917164 0.169647 S\n0.013716 0.086811 0.830353 S\n0.008031 0.411534 0.166440 S\n0.508032 0.577973 0.833561 S\n",
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{
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"created_at": "2022-09-04T14:37:13.251245Z",
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"structure_string": "Cu4 Cl4 O2\n1.0\n5.721985 0.031465 -2.333239\n-2.541064 5.126900 -2.333239\n-0.036132 -0.058593 6.179033\nCu Cl O\n4 4 2\ndirect\n0.000000 0.500000 0.000000 Cu\n0.500001 0.500000 0.500000 Cu\n0.500001 -0.000000 0.500000 Cu\n0.500001 0.500000 -0.000000 Cu\n0.672178 0.922176 0.844353 Cl\n0.077825 0.327824 0.655647 Cl\n0.922177 0.672175 0.344353 Cl\n0.327824 0.077824 0.155647 Cl\n0.375001 0.625000 0.250000 O\n0.625001 0.375000 0.750000 O\n",
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{
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"updated_at": "2022-09-04T14:36:54.694433Z",
"structure_string": "Cu4 Br3 Cl1\n1.0\n4.854682 -0.005407 -4.323089\n-0.980167 4.754707 -4.323089\n0.004411 0.005407 6.500539\nCu Br Cl\n4 3 1\ndirect\n-0.000000 0.500001 0.500000 Cu\n0.261073 0.261073 -0.000000 Cu\n0.500000 -0.000000 0.500000 Cu\n0.738926 0.738927 -0.000001 Cu\n0.749999 0.250000 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.250000 0.750001 0.500000 Br\n0.500000 0.500000 -0.000000 Cl\n",
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{
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"created_at": "2022-09-04T14:36:01.829245Z",
"updated_at": "2022-09-04T14:36:01.829272Z",
"structure_string": "Cu4 Bi8 O16\n1.0\n5.997693 0.000000 0.000000\n-0.000000 8.429557 -0.000000\n-0.000000 -0.000000 8.429557\nCu Bi O\n4 8 16\ndirect\n0.424367 0.750000 0.750000 Cu\n0.575633 0.250000 0.250000 Cu\n0.924366 0.750000 0.750000 Cu\n0.075633 0.250000 0.250000 Cu\n0.750000 0.916744 0.416744 Bi\n0.750000 0.083256 0.916744 Bi\n0.250000 0.416744 0.916744 Bi\n0.750000 0.583257 0.083256 Bi\n0.250000 0.083256 0.583257 Bi\n0.250000 0.916744 0.083256 Bi\n0.250000 0.583257 0.416744 Bi\n0.750000 0.416744 0.583257 Bi\n0.091810 0.459570 0.151896 O\n0.408190 0.540430 0.651896 O\n0.408190 0.959570 0.848104 O\n0.091810 0.040430 0.348104 O\n0.091810 0.151896 0.040430 O\n0.091810 0.348104 0.459570 O\n0.591810 0.151896 0.459570 O\n0.908189 0.651896 0.540430 O\n0.591810 0.459570 0.348104 O\n0.591810 0.040430 0.151896 O\n0.908189 0.959570 0.651896 O\n0.908189 0.848104 0.959570 O\n0.408190 0.651896 0.959570 O\n0.908189 0.540430 0.848104 O\n0.591810 0.348104 0.040430 O\n0.408190 0.848104 0.540430 O\n",
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{
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"structure_string": "Cu4 Bi5 S10\n1.0\n3.903982 -0.000000 -0.000000\n-1.951991 8.366186 -2.713180\n-0.000000 0.024426 12.935025\nCu Bi S\n4 5 10\ndirect\n0.711494 0.422987 0.057341 Cu\n0.288507 0.577014 0.942659 Cu\n0.902970 0.805941 0.485405 Cu\n0.097030 0.194060 0.514595 Cu\n0.000000 0.000000 0.000000 Bi\n0.804084 0.608168 0.663995 Bi\n0.410885 0.821770 0.224196 Bi\n0.589115 0.178231 0.775804 Bi\n0.195916 0.391833 0.336005 Bi\n0.021963 0.043925 0.633719 S\n0.760246 0.520491 0.241462 S\n0.239754 0.479510 0.758538 S\n0.335180 0.670361 0.497142 S\n0.664820 0.329640 0.502858 S\n0.846805 0.693612 0.028178 S\n0.153195 0.306389 0.971822 S\n0.978037 0.956076 0.366281 S\n0.455932 0.911864 0.832283 S\n0.544068 0.088137 0.167717 S\n",
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"formula_full": "Cu4 Bi5 S10",
"formula_reduced": "Cu4(BiS2)5",
"formula_anonymous": "A4B5C10",
"energy_above_hull": 1.424574910526316,
"spacegroup": 12
}
]
}