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{
"id": "jvasp-29594",
"created_at": "2022-09-04T14:37:05.549167Z",
"updated_at": "2022-09-04T14:37:05.549191Z",
"structure_string": "Cu4 Hg4 Se4 Cl4\n1.0\n4.230120 0.000000 0.000000\n0.000000 7.214025 0.000000\n0.000000 0.000000 12.847759\nCu Hg Se Cl\n4 4 4 4\ndirect\n0.500000 0.804924 0.473292 Cu\n0.500000 0.304925 0.026708 Cu\n0.500000 0.195075 0.526708 Cu\n0.500000 0.695075 0.973292 Cu\n0.000000 0.589312 0.250649 Hg\n0.000000 0.089312 0.249351 Hg\n0.000000 0.410687 0.749351 Hg\n0.000000 0.910687 0.750649 Hg\n0.000000 0.840458 0.391420 Se\n0.000000 0.659541 0.891420 Se\n0.000000 0.159541 0.608580 Se\n0.000000 0.340458 0.108580 Se\n0.500000 0.835791 0.128804 Cl\n0.500000 0.335791 0.371196 Cl\n0.500000 0.164209 0.871196 Cl\n0.500000 0.664208 0.628804 Cl\n",
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{
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"updated_at": "2022-09-04T14:36:21.801234Z",
"structure_string": "Cu4 Hg4 Se4 Br4\n1.0\n4.328943 0.000000 0.000000\n0.000000 9.806193 0.000000\n0.000000 -0.000000 10.036397\nCu Hg Se Br\n4 4 4 4\ndirect\n0.000000 0.216396 0.107811 Cu\n0.000000 0.216396 0.392189 Cu\n0.000000 0.783603 0.607811 Cu\n0.000000 0.783603 0.892189 Cu\n0.500000 0.784143 0.250000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.215857 0.750000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.759412 0.503833 Se\n0.500000 0.240587 0.496167 Se\n0.500000 0.759412 -0.003833 Se\n0.500000 0.240587 0.003833 Se\n0.000000 0.987624 0.750000 Br\n0.000000 0.012375 0.250000 Br\n0.000000 0.553478 0.750000 Br\n0.000000 0.446522 0.250000 Br\n",
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{
"id": "jvasp-117219",
"created_at": "2022-09-04T14:38:51.663320Z",
"updated_at": "2022-09-04T14:38:51.663341Z",
"structure_string": "Cu10 Hg2 Sb4 S13\n1.0\n8.562090 -0.036608 -3.250546\n-4.087816 7.523330 -3.250546\n0.021878 0.036608 9.158327\nCu Hg Sb S\n10 2 4 13\ndirect\n0.230980 0.500000 0.730980 Cu\n0.500000 0.230980 0.730980 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.769020 0.269020 Cu\n0.769020 0.500000 0.269020 Cu\n0.750000 0.250000 0.500000 Cu\n0.221519 0.000000 0.221519 Cu\n-0.000000 0.778481 0.778481 Cu\n0.778481 0.000000 0.778481 Cu\n-0.000000 0.221519 0.221519 Cu\n0.758764 0.758765 -0.000001 Hg\n0.241235 0.241235 -0.000000 Hg\n0.536149 0.536149 0.550886 Sb\n0.985263 0.985263 0.449112 Sb\n0.014736 0.463851 -0.000000 Sb\n0.463851 0.014737 -0.000000 Sb\n0.480965 0.227816 0.469991 S\n0.000000 0.000000 0.000000 S\n0.744149 0.476368 -0.000001 S\n0.242176 0.772184 0.253149 S\n0.989026 0.519035 0.746850 S\n0.476367 0.744149 -0.000001 S\n0.519034 0.989026 0.746850 S\n0.772183 0.242176 0.253149 S\n0.255851 0.255851 0.732218 S\n0.757824 0.010974 0.530008 S\n0.010974 0.757824 0.530008 S\n0.523632 0.523632 0.267781 S\n0.227816 0.480965 0.469991 S\n",
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"volume": 590.6099609780102,
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"formula_full": "Cu10 Hg2 Sb4 S13",
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"formula_anonymous": "A2B4C10D13",
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},
{
"id": "jvasp-95425",
"created_at": "2022-09-04T14:36:11.599468Z",
"updated_at": "2022-09-04T14:36:11.599485Z",
"structure_string": "Cu4 Hg4 S4 I4\n1.0\n7.059173 0.000000 0.000000\n0.000000 7.180392 0.000000\n0.000000 0.000000 8.472455\nCu Hg S I\n4 4 4 4\ndirect\n0.294858 0.077080 0.359222 Cu\n0.794858 0.922920 0.640777 Cu\n0.794858 0.422920 0.859222 Cu\n0.294858 0.577080 0.140778 Cu\n0.185285 0.030261 0.951850 Hg\n0.685284 0.969738 0.048149 Hg\n0.685284 0.469739 0.451851 Hg\n0.185285 0.530261 0.548149 Hg\n0.877316 0.116756 0.841432 S\n0.377316 0.883243 0.158568 S\n0.377316 0.383243 0.341432 S\n0.877316 0.616756 0.658567 S\n0.409011 0.914300 0.625183 I\n0.909010 0.085700 0.374816 I\n0.909010 0.585700 0.125183 I\n0.409011 0.414300 0.874816 I\n",
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"formula_full": "Cu4 Hg4 S4 I4",
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"spacegroup": 33
},
{
"id": "jvasp-97402",
"created_at": "2022-09-04T14:36:20.145179Z",
"updated_at": "2022-09-04T14:36:20.145201Z",
"structure_string": "Cu4 Hg4 S4 I4\n1.0\n7.062357 0.000000 0.000000\n0.000000 7.182381 0.000000\n0.000000 0.000000 8.471726\nCu Hg S I\n4 4 4 4\ndirect\n0.293368 0.077102 0.357037 Cu\n0.793368 0.922898 0.642963 Cu\n0.793368 0.422898 0.857037 Cu\n0.293368 0.577102 0.142963 Cu\n0.189346 0.032831 0.946766 Hg\n0.689346 0.967169 0.053235 Hg\n0.689346 0.467169 0.446766 Hg\n0.189346 0.532831 0.553235 Hg\n0.875399 0.117521 0.841696 S\n0.375398 0.882479 0.158305 S\n0.375398 0.382479 0.341696 S\n0.875399 0.617521 0.658305 S\n0.408358 0.915633 0.624247 I\n0.908358 0.084367 0.375754 I\n0.908358 0.584367 0.124246 I\n0.408358 0.415633 0.875754 I\n",
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"density": 6.539849007112141,
"density_atomic": 0.03723316674075217,
"volume": 429.7243936140355,
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"formula_full": "Cu4 Hg4 S4 I4",
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"spacegroup": 33
},
{
"id": "jvasp-21439",
"created_at": "2022-09-04T14:37:05.755326Z",
"updated_at": "2022-09-04T14:37:05.755347Z",
"structure_string": "Cu4 Hg4 S2 F12\n1.0\n6.645107 -0.000000 3.836554\n2.215035 6.265067 3.836554\n-0.000000 -0.000000 7.673108\nCu Hg S F\n4 4 2 12\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 -0.000000 Cu\n0.000000 0.500000 -0.000001 Cu\n0.500001 0.500000 0.499999 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n0.500001 0.500000 -0.000001 Hg\n0.625001 0.625000 0.624999 S\n0.375000 0.375000 0.374999 S\n0.318183 0.318183 0.931817 F\n0.681818 0.068183 0.068182 F\n0.931818 0.318183 0.318182 F\n0.318183 0.931818 0.318182 F\n0.068183 0.681818 0.068182 F\n0.931818 0.931818 0.318181 F\n0.931818 0.318183 0.931816 F\n0.068183 0.681818 0.681817 F\n0.318183 0.931818 0.931816 F\n0.681818 0.068183 0.681817 F\n0.681818 0.681818 0.068181 F\n0.068183 0.068183 0.681817 F\n",
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"F"
],
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"density": 7.010530822787467,
"density_atomic": 0.06886898330488053,
"volume": 319.4471436090001,
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"formula_full": "Cu4 Hg4 S2 F12",
"formula_reduced": "Cu2Hg2SF6",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 227
},
{
"id": "jvasp-34458",
"created_at": "2022-09-04T14:37:16.007207Z",
"updated_at": "2022-09-04T14:37:16.007234Z",
"structure_string": "Cu4 Hg4 S4 Br4\n1.0\n4.099026 0.000000 0.000000\n0.000000 9.466352 -0.000000\n0.000000 -0.000000 10.105669\nCu Hg S Br\n4 4 4 4\ndirect\n0.000000 0.202209 0.075239 Cu\n0.000000 0.202209 0.424761 Cu\n0.000000 0.797790 0.575239 Cu\n0.000000 0.797790 0.924762 Cu\n0.500000 0.775198 0.250000 Hg\n0.500000 0.224801 0.750000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.243206 0.990430 S\n0.500000 0.243206 0.509570 S\n0.500000 0.756794 0.009570 S\n0.500000 0.756794 0.490430 S\n0.000000 0.550183 0.750000 Br\n0.000000 0.449817 0.250000 Br\n0.000000 0.976729 0.750000 Br\n0.000000 0.023271 0.250000 Br\n",
"nsites": 16,
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"elements": [
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],
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"density": 6.370738869160806,
"density_atomic": 0.04080295261009333,
"volume": 392.12848523227007,
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"formula_full": "Cu4 Hg4 S4 Br4",
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},
{
"id": "jvasp-16860",
"created_at": "2022-09-04T14:37:57.744350Z",
"updated_at": "2022-09-04T14:37:57.744380Z",
"structure_string": "Cu2 Hg1 Ge1 Se4\n1.0\n5.325921 0.000000 -2.451160\n-1.128103 5.205077 -2.451160\n-0.026132 -0.032402 6.954925\nCu Hg Ge Se\n2 1 1 4\ndirect\n0.250001 0.750001 0.500001 Cu\n0.750000 0.250000 0.500001 Cu\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.000000 Ge\n0.407272 0.407272 0.274920 Se\n0.592728 0.132353 0.725081 Se\n0.132353 0.592729 0.725082 Se\n0.867648 0.867648 0.274920 Se\n",
"nsites": 8,
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"volume": 191.9572417269357,
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"formula_full": "Cu2 Hg1 Ge1 Se4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 121
},
{
"id": "jvasp-7685",
"created_at": "2022-09-04T14:37:04.651922Z",
"updated_at": "2022-09-04T14:37:04.651946Z",
"structure_string": "Cu2 Hg1 Ge1 S4\n1.0\n5.049311 0.000000 -2.331287\n-1.076365 4.933253 -2.331287\n-0.017232 -0.021397 6.596449\nCu Hg Ge S\n2 1 1 4\ndirect\n0.750000 0.250000 0.500000 Cu\n0.250001 0.749999 0.500000 Cu\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 -0.000000 Ge\n0.861657 0.861655 0.271654 S\n0.590001 0.138344 0.728345 S\n0.409999 0.409998 0.271654 S\n0.138345 0.590000 0.728345 S\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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"formula_full": "Cu4 H16 Se4 O20",
"formula_reduced": "CuH4SeO5",
"formula_anonymous": "ABC4D5",
"energy_above_hull": 2.482748301515151,
"spacegroup": 19
},
{
"id": "jvasp-12580",
"created_at": "2022-09-04T14:37:57.315179Z",
"updated_at": "2022-09-04T14:37:57.315207Z",
"structure_string": "Cu2 H4 Se2 O10\n1.0\n5.129923 0.014427 0.015321\n-0.837848 5.538495 -0.098290\n-2.147598 -1.976973 6.905998\nCu H Se O\n2 4 2 10\ndirect\n0.000000 0.000000 0.000000 Cu\n0.499999 0.500000 0.500000 Cu\n0.912184 0.478940 0.768864 H\n0.087814 0.521060 0.231136 H\n0.032484 0.675314 0.665343 H\n0.967515 0.324686 0.334657 H\n0.568694 0.868568 0.229000 Se\n0.431304 0.131433 0.771000 Se\n0.329345 0.346011 0.659885 O\n0.670654 0.653989 0.340116 O\n0.297468 0.840948 0.621140 O\n0.702531 0.159052 0.378860 O\n0.667735 0.815820 0.029900 O\n0.213611 0.802332 0.152893 O\n0.332264 0.184180 0.970100 O\n0.125843 0.381564 0.288581 O\n0.786387 0.197669 0.847107 O\n0.874155 0.618436 0.711419 O\n",
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"volume": 195.51088612958188,
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"formula_full": "Cu2 H4 Se2 O10",
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"formula_anonymous": "ABC2D5",
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"spacegroup": 2
},
{
"id": "jvasp-12601",
"created_at": "2022-09-04T14:38:14.973830Z",
"updated_at": "2022-09-04T14:38:14.973854Z",
"structure_string": "Cu2 H4 S2 O10\n1.0\n5.026271 0.102636 0.021590\n0.067554 5.224414 -0.047086\n-2.424991 -2.662924 6.829475\nCu H S O\n2 4 2 10\ndirect\n0.499999 0.500000 0.499999 Cu\n0.000000 0.000000 0.000000 Cu\n0.809274 0.418556 0.790190 H\n0.190725 0.581444 0.209809 H\n0.010143 0.450860 0.675779 H\n0.989856 0.549140 0.324220 H\n0.386338 0.080907 0.761854 S\n0.613660 0.919093 0.238144 S\n0.271681 0.210790 0.617333 O\n0.728318 0.789211 0.382666 O\n0.334484 0.776543 0.675014 O\n0.665515 0.223457 0.324985 O\n0.737712 0.819540 0.077634 O\n0.300315 0.836870 0.151743 O\n0.262286 0.180460 0.922364 O\n0.145973 0.462838 0.276428 O\n0.699683 0.163131 0.848256 O\n0.854025 0.537163 0.723570 O\n",
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}
]
}