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{
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{
"id": "jvasp-54743",
"created_at": "2022-09-04T14:38:18.183467Z",
"updated_at": "2022-09-04T14:38:18.183491Z",
"structure_string": "Zn4 H8 O8\n1.0\n0.000000 4.825981 -0.017585\n8.580348 0.000000 0.000000\n0.000000 -0.018190 -5.104011\nZn H O\n4 8 8\ndirect\n0.676532 0.632901 0.642287 Zn\n0.823493 0.380215 0.142204 Zn\n0.176507 0.880215 0.857795 Zn\n0.323468 0.132901 0.357712 Zn\n0.289072 0.416674 0.360030 H\n0.210968 0.596450 0.860155 H\n0.710928 0.916674 0.639969 H\n0.789031 0.096450 0.139844 H\n0.994585 0.909337 0.328935 H\n0.005415 0.409337 0.671064 H\n0.494687 0.603820 0.171181 H\n0.505313 0.103820 0.828818 H\n0.362879 0.675381 0.885270 O\n0.568666 0.533098 0.311597 O\n0.931442 0.480032 0.811538 O\n0.068558 0.980032 0.188461 O\n0.431334 0.033098 0.688402 O\n0.862855 0.837753 0.614863 O\n0.637121 0.175381 0.114729 O\n0.137145 0.337753 0.385136 O\n",
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{
"id": "jvasp-54739",
"created_at": "2022-09-04T14:38:12.287249Z",
"updated_at": "2022-09-04T14:38:12.287279Z",
"structure_string": "Zn4 H8 O8\n1.0\n4.825616 0.000000 0.000000\n0.000000 5.103708 0.000000\n0.000000 0.000000 8.581419\nZn H O\n4 8 8\ndirect\n0.573426 0.642397 0.123674 Zn\n0.426575 0.142397 0.376326 Zn\n0.073426 0.857604 0.876326 Zn\n0.926575 0.357603 0.623674 Zn\n0.961003 0.360290 0.339931 H\n0.038997 0.860290 0.160069 H\n0.538998 0.639710 0.839931 H\n0.461003 0.139710 0.660069 H\n0.255387 0.328711 0.847245 H\n0.244614 0.671289 0.347245 H\n0.755387 0.171289 0.152755 H\n0.744614 0.828712 0.652755 H\n0.887081 0.885364 0.081139 O\n0.681484 0.311741 0.223484 O\n0.318517 0.811741 0.276516 O\n0.181483 0.188260 0.776516 O\n0.818518 0.688260 0.723484 O\n0.387081 0.614636 0.918861 O\n0.612920 0.114636 0.581139 O\n0.112920 0.385364 0.418861 O\n",
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"formula_full": "Zn4 H8 O8",
"formula_reduced": "Zn(HO)2",
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"spacegroup": 19
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{
"id": "jvasp-54738",
"created_at": "2022-09-04T14:38:15.530019Z",
"updated_at": "2022-09-04T14:38:15.530047Z",
"structure_string": "Zn4 H8 O8\n1.0\n5.796284 0.000000 0.000000\n0.000000 5.938662 0.000000\n0.000000 0.000000 5.215924\nZn H O\n4 8 8\ndirect\n0.388872 0.099998 0.619778 Zn\n0.611127 0.599998 0.880221 Zn\n0.888872 0.400001 0.380221 Zn\n0.111127 0.900001 0.119778 Zn\n0.124699 0.774812 0.635196 H\n0.875300 0.274812 0.864802 H\n0.375301 0.225188 0.135197 H\n0.624698 0.725188 0.364803 H\n0.302359 0.571775 0.309468 H\n0.197641 0.428224 0.809468 H\n0.802358 0.928224 0.690531 H\n0.697641 0.071776 0.190531 H\n0.881062 0.413474 0.759247 O\n0.638811 0.878510 0.683273 O\n0.361189 0.378511 0.816725 O\n0.138811 0.621489 0.316726 O\n0.861188 0.121489 0.183274 O\n0.381062 0.086526 0.240752 O\n0.618937 0.586526 0.259248 O\n0.118937 0.913474 0.740752 O\n",
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"density": 3.678149720311853,
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"volume": 179.5434306259173,
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"formula_full": "Zn4 H8 O8",
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"spacegroup": 19
},
{
"id": "jvasp-118507",
"created_at": "2022-09-04T14:38:34.285305Z",
"updated_at": "2022-09-04T14:38:34.285340Z",
"structure_string": "Zn1 H1 Se1\n1.0\n4.184679 0.000000 -0.000000\n-2.092340 3.624039 0.000000\n0.000000 -0.000000 4.131739\nZn H Se\n1 1 1\ndirect\n0.666667 0.333334 0.000000 Zn\n0.000000 0.000000 0.000000 H\n0.333335 0.666668 0.000000 Se\n",
"nsites": 3,
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"elements": [
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],
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"density": 3.8526249153904146,
"density_atomic": 0.04787770923775522,
"volume": 62.65963948070998,
"volume_molar": 12.578172297456293,
"formula_full": "Zn1 H1 Se1",
"formula_reduced": "ZnHSe",
"formula_anonymous": "ABC",
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"spacegroup": 187
},
{
"id": "jvasp-118509",
"created_at": "2022-09-04T14:38:50.889501Z",
"updated_at": "2022-09-04T14:38:50.889528Z",
"structure_string": "Zn1 H1 Se2\n1.0\n3.569807 -0.000000 -0.000000\n-0.000000 3.569807 -0.000000\n0.000000 -0.000000 6.228280\nZn H Se\n1 1 2\ndirect\n0.500000 0.500000 0.478971 Zn\n0.000000 0.000000 0.836825 H\n0.000000 0.000000 0.596284 Se\n0.500000 0.500000 0.097919 Se\n",
"nsites": 4,
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"elements": [
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"density": 4.693450987260641,
"density_atomic": 0.05039673360118435,
"volume": 79.3702233095916,
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"formula_full": "Zn1 H1 Se2",
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"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-110951",
"created_at": "2022-09-04T14:38:37.386130Z",
"updated_at": "2022-09-04T14:38:37.386148Z",
"structure_string": "Zn1 Hg1 S2\n1.0\n3.863093 0.012124 5.919894\n1.769721 3.433908 5.919894\n0.019817 0.012124 7.068822\nZn Hg S\n1 1 2\ndirect\n0.499220 0.499219 0.499220 Zn\n0.003835 0.003835 0.003835 Hg\n0.131229 0.131229 0.131229 S\n0.615716 0.615715 0.615715 S\n",
"nsites": 4,
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"Hg",
"S"
],
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"density": 5.89022183645256,
"density_atomic": 0.04297925358753855,
"volume": 93.06815884675494,
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"formula_full": "Zn1 Hg1 S2",
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"formula_anonymous": "ABC2",
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"spacegroup": 160
},
{
"id": "jvasp-110952",
"created_at": "2022-09-04T14:38:37.111898Z",
"updated_at": "2022-09-04T14:38:37.111917Z",
"structure_string": "Zn1 Hg1 Se2\n1.0\n4.059582 0.012701 6.175220\n1.857455 3.609740 6.175220\n0.020746 0.012701 7.390069\nZn Hg Se\n1 1 2\ndirect\n0.498937 0.498935 0.498935 Zn\n0.003196 0.003196 0.003196 Hg\n0.130996 0.130996 0.130996 Se\n0.616873 0.616872 0.616871 Se\n",
"nsites": 4,
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"Hg",
"Se"
],
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"spacegroup": 160
},
{
"id": "jvasp-106686",
"created_at": "2022-09-04T14:36:53.746456Z",
"updated_at": "2022-09-04T14:36:53.746486Z",
"structure_string": "Zn1 Hg1 Te2\n1.0\n4.508162 -0.000000 0.000000\n0.000000 4.508162 0.000000\n-0.000000 0.000000 6.449474\nZn Hg Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Hg\n-0.000000 0.500000 0.272200 Te\n0.500000 0.000000 0.727799 Te\n",
"nsites": 4,
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"elements": [
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"Hg",
"Te"
],
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"density": 6.602818311509002,
"density_atomic": 0.030516636676857792,
"volume": 131.0760436137246,
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"formula_full": "Zn1 Hg1 Te2",
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"formula_anonymous": "ABC2",
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"spacegroup": 115
},
{
"id": "jvasp-99576",
"created_at": "2022-09-04T14:36:22.677873Z",
"updated_at": "2022-09-04T14:36:22.677890Z",
"structure_string": "Zn1 Hg1 Te2\n1.0\n4.334838 0.009407 6.545737\n1.977903 3.857306 6.545737\n0.015357 0.009407 7.850941\nZn Hg Te\n1 1 2\ndirect\n0.498969 0.498970 0.498969 Zn\n0.002154 0.002154 0.002154 Hg\n0.129917 0.129918 0.129917 Te\n0.618960 0.618962 0.618960 Te\n",
"nsites": 4,
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{
"id": "jvasp-119428",
"created_at": "2022-09-04T14:38:52.794438Z",
"updated_at": "2022-09-04T14:38:52.794464Z",
"structure_string": "Zn8 I4 N4\n1.0\n6.312158 -0.000000 0.000000\n0.000000 6.419235 0.000000\n-0.000000 -0.000000 7.997911\nZn I N\n8 4 4\ndirect\n0.250000 0.651622 0.697014 Zn\n0.250000 0.151623 0.802986 Zn\n0.750000 0.348377 0.302986 Zn\n0.750000 0.848377 0.197014 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 -0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n-0.000000 0.500000 -0.000000 Zn\n0.250000 0.418429 0.381539 I\n0.250000 0.918429 0.118461 I\n0.750000 0.581570 0.618461 I\n0.750000 0.081571 0.881538 I\n0.250000 0.441552 0.873518 N\n0.250000 0.941552 0.626482 N\n0.750000 0.558447 0.126482 N\n0.750000 0.058447 0.373518 N\n",
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"volume": 324.069159810847,
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"formula_full": "Zn8 I4 N4",
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"spacegroup": 62
},
{
"id": "jvasp-12519",
"created_at": "2022-09-04T14:37:05.636208Z",
"updated_at": "2022-09-04T14:37:05.636230Z",
"structure_string": "Zn2 I4 O12\n1.0\n0.000000 5.527940 0.006585\n5.022977 0.000000 0.000000\n0.000000 -0.081343 -9.491113\nZn I O\n2 4 12\ndirect\n0.232871 0.925030 0.744718 Zn\n0.767129 0.425030 0.255282 Zn\n0.261928 0.483462 0.068021 I\n0.738073 0.983462 0.931979 I\n0.266347 -0.005240 0.400482 I\n0.733653 0.494760 0.599518 I\n0.463406 0.649121 0.198674 O\n0.536594 0.149121 0.801326 O\n0.346824 0.701154 0.919707 O\n0.653177 0.201154 0.080293 O\n0.094007 0.201415 0.273238 O\n0.855011 0.637238 0.435029 O\n0.144989 0.137238 0.564972 O\n0.016375 0.161919 0.879770 O\n0.553582 0.182904 0.398313 O\n0.446419 0.682905 0.601687 O\n0.905993 0.701416 0.726762 O\n0.983626 0.661919 0.120230 O\n",
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"spacegroup": 4
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{
"id": "jvasp-117190",
"created_at": "2022-09-04T14:38:46.605268Z",
"updated_at": "2022-09-04T14:38:46.605296Z",
"structure_string": "Zn3 In2 O6\n1.0\n3.414695 -0.000346 13.815005\n1.681746 2.971846 13.815005\n-0.000594 -0.000346 14.230759\nZn In O\n3 2 6\ndirect\n0.262336 0.262335 0.262336 Zn\n0.738186 0.738184 0.738185 Zn\n0.131157 0.131157 0.131157 Zn\n0.000311 0.000311 0.000311 In\n0.863223 0.863220 0.863221 In\n0.915199 0.915196 0.915197 O\n0.083976 0.083976 0.083976 O\n0.195177 0.195176 0.195177 O\n0.810555 0.810553 0.810554 O\n0.308695 0.308694 0.308695 O\n0.691240 0.691237 0.691239 O\n",
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"formula_full": "Zn3 In2 O6",
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"formula_anonymous": "A2B3C6",
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"spacegroup": 160
}
]
}