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{
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{
"id": "jvasp-36764",
"created_at": "2022-09-04T14:37:55.386744Z",
"updated_at": "2022-09-04T14:37:55.386777Z",
"structure_string": "Cu1 Hg1 O2\n1.0\n0.000000 -3.002100 0.000000\n2.979042 -1.501050 -1.770571\n2.963166 -1.501050 4.633769\nCu Hg O\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Hg\n0.934640 0.912436 0.718284 O\n0.065360 0.087564 0.281716 O\n",
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{
"id": "jvasp-77187",
"created_at": "2022-09-04T14:36:31.890378Z",
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"structure_string": "Cu1 Hg1 Pd2\n1.0\n-8.716897 0.000000 -5.032703\n-9.087256 -0.022876 5.674185\n-5.923934 8.924351 0.195149\nCu Hg Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Hg\n0.765658 0.000000 0.000000 Pd\n0.234342 0.000000 0.000000 Pd\n",
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{
"id": "jvasp-34458",
"created_at": "2022-09-04T14:37:16.007207Z",
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"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,
"nelements": 4,
"elements": [
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"S",
"Br"
],
"chemical_system": "Br-Cu-Hg-S",
"density": 6.370738869160806,
"density_atomic": 0.04080295261009333,
"volume": 392.12848523227007,
"volume_molar": 14.759080837964449,
"formula_full": "Cu4 Hg4 S4 Br4",
"formula_reduced": "CuHgSBr",
"formula_anonymous": "ABCD",
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"spacegroup": 51
},
{
"id": "jvasp-60706",
"created_at": "2022-09-04T14:36:21.801213Z",
"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",
"nsites": 16,
"nelements": 4,
"elements": [
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"Se",
"Br"
],
"chemical_system": "Br-Cu-Hg-Se",
"density": 6.594613089476127,
"density_atomic": 0.03755431517379472,
"volume": 426.0495744884399,
"volume_molar": 16.03581567692181,
"formula_full": "Cu4 Hg4 Se4 Br4",
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"formula_anonymous": "ABCD",
"energy_above_hull": 0.0,
"spacegroup": 51
},
{
"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",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cl-Cu-Hg-Se",
"density": 6.413180744957963,
"density_atomic": 0.04080959366296584,
"volume": 392.0646731290487,
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"formula_full": "Cu4 Hg4 Se4 Cl4",
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"spacegroup": 55
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{
"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",
"nsites": 16,
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"elements": [
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"S",
"I"
],
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"density": 6.539849007112141,
"density_atomic": 0.03723316674075217,
"volume": 429.7243936140355,
"volume_molar": 16.174129914683544,
"formula_full": "Cu4 Hg4 S4 I4",
"formula_reduced": "CuHgSI",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.0,
"spacegroup": 33
},
{
"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",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cu-Hg-I-S",
"density": 6.544048031356332,
"density_atomic": 0.03725707294556858,
"volume": 429.448658604381,
"volume_molar": 16.1637516956798,
"formula_full": "Cu4 Hg4 S4 I4",
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"spacegroup": 33
},
{
"id": "jvasp-98419",
"created_at": "2022-09-04T14:35:57.778700Z",
"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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"density": 5.025186468716799,
"density_atomic": 0.08292490824241149,
"volume": 337.6548807042219,
"volume_molar": 7.262161499649402,
"formula_full": "Cu4 H4 I4 O16",
"formula_reduced": "CuHIO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-29789",
"created_at": "2022-09-04T14:37:09.821108Z",
"updated_at": "2022-09-04T14:37:09.821136Z",
"structure_string": "Cu2 H4 O4\n1.0\n1.492204 5.225412 0.000000\n-1.512010 5.221887 0.000000\n0.000000 0.000000 5.327090\nCu H O\n2 4 4\ndirect\n0.178952 0.179342 0.239394 Cu\n0.821047 0.820659 0.739394 Cu\n0.510461 0.511287 0.411412 H\n0.489538 0.488714 0.911412 H\n0.883990 0.882971 0.225517 H\n0.116009 0.117030 0.725517 H\n0.552642 0.553764 0.243967 O\n0.447356 0.446237 0.743967 O\n0.796974 0.796753 0.298244 O\n0.203025 0.203248 0.798244 O\n",
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"volume": 83.59800135349928,
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"formula_full": "Cu2 H4 O4",
"formula_reduced": "Cu(HO)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 36
},
{
"id": "jvasp-29300",
"created_at": "2022-09-04T14:38:01.082741Z",
"updated_at": "2022-09-04T14:38:01.082770Z",
"structure_string": "Cu2 H4 O4\n1.0\n2.850422 0.000000 -0.793022\n-0.000000 5.587180 0.000000\n-0.040781 -0.000000 5.372681\nCu H O\n2 4 4\ndirect\n0.832401 0.239867 0.664804 Cu\n0.167598 0.739867 0.335196 Cu\n0.487817 0.443315 0.975635 H\n0.512182 0.943315 0.024366 H\n0.133482 0.212700 0.266964 H\n0.866518 0.712700 0.733036 H\n0.461853 0.272638 0.923707 O\n0.538146 0.772638 0.076294 O\n0.218989 0.134781 0.437979 O\n0.781010 0.634781 0.562021 O\n",
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"volume": 85.38366408035482,
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"formula_full": "Cu2 H4 O4",
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},
{
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"created_at": "2022-09-04T14:37:09.364408Z",
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"structure_string": "Cu2 H2 O4\n1.0\n0.720839 2.899013 0.000000\n-0.000000 -0.000000 3.969612\n6.148403 0.010325 0.000000\nCu H O\n2 2 4\ndirect\n0.177287 0.459796 0.645422 Cu\n0.822710 0.959796 0.354578 Cu\n0.517690 0.260845 0.964616 H\n0.482307 0.760844 0.035384 H\n0.430363 0.967069 0.139274 O\n0.569634 0.467069 0.860726 O\n0.789822 0.461499 0.420352 O\n0.210175 0.961499 0.579648 O\n",
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},
{
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"created_at": "2022-09-04T14:36:44.976852Z",
"updated_at": "2022-09-04T14:36:44.976877Z",
"structure_string": "Cu2 H2 O4\n1.0\n-2.796586 0.000000 0.000000\n0.000000 0.000000 -4.389456\n0.000000 -5.665114 0.000000\nCu H O\n2 2 4\ndirect\n0.500001 0.785756 0.237274 Cu\n0.000000 0.285755 0.762725 Cu\n0.000000 0.330081 0.262638 H\n0.500001 0.830082 0.737361 H\n0.500001 0.038952 0.646256 O\n0.000000 0.538953 0.353743 O\n0.500001 0.531603 0.865209 O\n0.000000 0.031603 0.134790 O\n",
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"volume": 69.54205703822512,
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"formula_full": "Cu2 H2 O4",
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"spacegroup": 31
}
]
}