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{
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{
"id": "jvasp-25089",
"created_at": "2022-09-04T14:37:39.262055Z",
"updated_at": "2022-09-04T14:37:39.262066Z",
"structure_string": "Hg1\n1.0\n2.986654 -0.196343 0.787723\n0.556883 2.940839 0.787723\n-0.253507 -0.196343 3.078368\nHg\n1\ndirect\n0.000000 0.000000 0.000000 Hg\n",
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{
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"structure_string": "Hg1\n1.0\n3.234793 0.609097 0.956379\n0.873915 3.173509 0.956379\n0.661608 0.609097 3.307691\nHg\n1\ndirect\n0.499999 0.500001 0.500000 Hg\n",
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{
"id": "jvasp-25328",
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"updated_at": "2022-09-04T14:37:58.017346Z",
"structure_string": "Hg1\n1.0\n3.466982 0.319452 0.247972\n1.445010 3.167643 0.247972\n1.445010 1.025834 3.007178\nHg\n1\ndirect\n0.000000 0.000000 0.000000 Hg\n",
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{
"id": "jvasp-25232",
"created_at": "2022-09-04T14:37:53.828111Z",
"updated_at": "2022-09-04T14:37:53.828126Z",
"structure_string": "Hg1\n1.0\n3.621132 -0.000000 1.810635\n1.810566 2.635248 0.905318\n0.632012 -0.000000 3.262337\nHg\n1\ndirect\n0.000000 0.000000 0.000000 Hg\n",
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{
"id": "jvasp-25273",
"created_at": "2022-09-04T14:37:45.339387Z",
"updated_at": "2022-09-04T14:37:45.339398Z",
"structure_string": "Hg1\n1.0\n4.044672 -0.170798 0.495943\n1.831115 3.584091 0.717471\n1.594505 0.820412 2.188123\nHg\n1\ndirect\n0.000123 0.984519 0.000326 Hg\n",
"nsites": 1,
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"elements": [
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{
"id": "jvasp-97579",
"created_at": "2022-09-04T14:38:14.944019Z",
"updated_at": "2022-09-04T14:38:14.944045Z",
"structure_string": "Hg12 As4 O16\n1.0\n5.244723 0.000000 0.000000\n0.000000 8.928682 -0.795006\n0.000000 -0.088207 12.148859\nHg As O\n12 4 16\ndirect\n0.846867 0.959601 0.918058 Hg\n0.153133 0.040399 0.081942 Hg\n0.653132 0.459601 0.418058 Hg\n0.669817 0.678939 0.122616 Hg\n0.169817 0.821060 0.377384 Hg\n0.330182 0.321060 0.877384 Hg\n0.162149 0.187840 0.464054 Hg\n0.337851 0.687840 0.964054 Hg\n0.837850 0.812160 0.535945 Hg\n0.662149 0.312160 0.035945 Hg\n0.830182 0.178939 0.622616 Hg\n0.346867 0.540398 0.581942 Hg\n0.642632 0.042402 0.276937 As\n0.357367 0.957598 0.723063 As\n0.142632 0.457598 0.223063 As\n0.857367 0.542401 0.776937 As\n0.470936 0.462491 0.226555 O\n0.531501 0.860659 0.288933 O\n0.031501 0.639341 0.211067 O\n0.466190 0.900354 0.846898 O\n0.966190 0.599646 0.653101 O\n0.468499 0.139340 0.711067 O\n0.033809 0.400354 0.346898 O\n0.452093 0.835559 0.611365 O\n0.952093 0.664440 0.888634 O\n0.547906 0.164441 0.388634 O\n0.047907 0.335559 0.111365 O\n0.029064 0.962491 0.726555 O\n0.529063 0.537509 0.773445 O\n0.970936 0.037509 0.273445 O\n-0.031501 0.360659 0.788933 O\n0.533809 0.099646 0.153101 O\n",
"nsites": 32,
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"elements": [
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"chemical_system": "As-Hg-O",
"density": 8.653275851489292,
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{
"id": "jvasp-88650",
"created_at": "2022-09-04T14:35:47.240450Z",
"updated_at": "2022-09-04T14:35:47.240481Z",
"structure_string": "Hg12 Cl16 O4\n1.0\n9.316908 -0.000000 -0.000000\n0.000000 9.316908 -0.000000\n0.000000 -0.000000 9.316908\nHg Cl O\n12 16 4\ndirect\n0.229864 0.176338 0.515717 Hg\n0.176338 0.515717 0.229864 Hg\n0.323662 0.484283 0.729864 Hg\n0.015717 0.270136 0.823662 Hg\n0.823662 0.015717 0.270136 Hg\n0.984283 0.770136 0.676338 Hg\n0.484283 0.729864 0.323662 Hg\n0.676338 0.984283 0.770136 Hg\n0.729864 0.323662 0.484283 Hg\n0.770136 0.676338 0.984283 Hg\n0.270136 0.823662 0.015717 Hg\n0.515717 0.229864 0.176338 Hg\n0.479028 0.666968 0.804032 Cl\n0.020972 0.333032 0.304032 Cl\n0.333032 0.304032 0.020972 Cl\n0.304032 0.020972 0.333032 Cl\n0.927755 0.072245 0.572245 Cl\n0.427755 0.427755 0.427755 Cl\n0.572245 0.927755 0.072245 Cl\n0.833032 0.195968 0.979029 Cl\n0.979029 0.833032 0.195968 Cl\n0.166968 0.695969 0.520972 Cl\n0.666968 0.804032 0.479028 Cl\n0.520972 0.166968 0.695969 Cl\n0.804032 0.479028 0.666968 Cl\n0.695969 0.520972 0.166968 Cl\n0.195968 0.979029 0.833032 Cl\n0.072245 0.572245 0.927755 Cl\n0.674257 0.174257 0.325743 O\n0.325743 0.674257 0.174257 O\n0.174257 0.325743 0.674257 O\n0.825744 0.825744 0.825744 O\n",
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"elements": [
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"density": 6.238324893351833,
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"volume": 808.7520996586125,
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"formula_full": "Hg12 Cl16 O4",
"formula_reduced": "Hg3Cl4O",
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"spacegroup": 198
},
{
"id": "jvasp-98528",
"created_at": "2022-09-04T14:35:42.134782Z",
"updated_at": "2022-09-04T14:35:42.134796Z",
"structure_string": "Hg12 P4 O16\n1.0\n7.531562 0.000000 -2.693055\n0.000000 8.203914 0.000000\n-0.121299 0.000000 9.405602\nHg P O\n12 4 16\ndirect\n0.997828 0.221596 0.441478 Hg\n0.593668 0.388277 0.465623 Hg\n0.764395 0.947782 0.619857 Hg\n0.406331 0.611723 0.534377 Hg\n0.264396 0.552218 0.119856 Hg\n0.906331 0.888277 0.034378 Hg\n0.497828 0.278404 0.941478 Hg\n0.235604 0.052218 0.380144 Hg\n0.502171 0.721595 0.058522 Hg\n0.002171 0.778404 0.558522 Hg\n0.093668 0.111723 0.965623 Hg\n0.735604 0.447782 0.880144 Hg\n0.454353 0.938620 0.752570 P\n0.954353 0.561379 0.252571 P\n0.545646 0.061379 0.247430 P\n0.045646 0.438620 0.747430 P\n0.556905 0.062680 0.685191 O\n0.443095 0.937320 0.314809 O\n0.844250 0.468076 0.330527 O\n0.677687 0.161525 0.384662 O\n0.409478 0.184207 0.141596 O\n0.177687 0.338475 0.884661 O\n0.943095 0.562679 0.814809 O\n0.655750 0.968075 0.169474 O\n0.155750 0.531924 0.669474 O\n0.344250 0.031924 0.830526 O\n0.090522 0.684207 0.358404 O\n0.909478 0.315792 0.641596 O\n0.590521 0.815792 0.858405 O\n0.822313 0.661525 0.115339 O\n0.322313 0.838474 0.615339 O\n0.056905 0.437320 0.185191 O\n",
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"elements": [
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"volume": 578.4761045902984,
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"formula_full": "Hg12 P4 O16",
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"spacegroup": 14
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{
"id": "jvasp-29404",
"created_at": "2022-09-04T14:37:59.073569Z",
"updated_at": "2022-09-04T14:37:59.073588Z",
"structure_string": "Hg12 Sb4 As4 S12\n1.0\n4.436076 0.000000 0.000000\n0.000000 11.767501 -0.378967\n0.000000 0.001477 15.988525\nHg Sb As S\n12 4 4 12\ndirect\n0.265896 0.629885 0.574056 Hg\n0.137519 0.118580 0.818712 Hg\n0.362481 0.618580 0.318712 Hg\n0.217806 0.108990 0.312816 Hg\n0.765896 0.870115 0.925944 Hg\n0.782195 0.891010 0.687184 Hg\n0.637520 0.381420 0.681288 Hg\n0.234105 0.129885 0.074056 Hg\n0.734105 0.370115 0.425944 Hg\n0.862482 0.881420 0.181288 Hg\n0.282194 0.608990 0.812816 Hg\n0.717806 0.391010 0.187184 Hg\n0.693055 0.357502 0.948698 Sb\n0.806946 0.857502 0.448698 Sb\n0.306946 0.642498 0.051302 Sb\n0.193055 0.142499 0.551302 Sb\n0.648355 0.597974 0.691212 As\n0.851647 0.097974 0.191212 As\n0.351646 0.402026 0.308788 As\n0.148354 0.902026 0.808788 As\n0.063899 0.327303 0.832559 S\n0.926366 0.617568 0.930229 S\n0.073635 0.382433 0.069771 S\n0.936102 0.672697 0.167441 S\n0.426366 0.882433 0.569772 S\n0.879818 0.645935 0.463680 S\n0.436102 0.827303 0.332559 S\n0.573635 0.117568 0.430229 S\n0.379817 0.854065 0.036320 S\n0.563899 0.172697 0.667442 S\n0.120183 0.354065 0.536320 S\n0.620184 0.145935 0.963680 S\n",
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"elements": [
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],
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"density_atomic": 0.03834043748295339,
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{
"id": "jvasp-87978",
"created_at": "2022-09-04T14:35:51.711218Z",
"updated_at": "2022-09-04T14:35:51.711234Z",
"structure_string": "Hg12 Te8 I8\n1.0\n8.624853 0.000391 1.270532\n3.030121 8.075051 1.270532\n0.002744 0.001901 14.613257\nHg Te I\n12 8 8\ndirect\n0.676780 0.323219 0.750000 Hg\n0.500000 -0.000000 -0.000000 Hg\n-0.000000 0.500000 0.500000 Hg\n0.248211 0.694995 0.983815 Hg\n0.305005 0.751789 0.516185 Hg\n0.751789 0.305005 0.016185 Hg\n0.694994 0.248211 0.483815 Hg\n0.890072 0.863827 0.674547 Hg\n0.136172 0.109928 0.825453 Hg\n0.109928 0.136172 0.325453 Hg\n0.863827 0.890072 0.174547 Hg\n0.323219 0.676781 0.250000 Hg\n0.119105 0.592609 0.154989 Te\n0.141691 0.571246 0.635867 Te\n0.428753 0.858308 0.864134 Te\n0.858308 0.428754 0.364133 Te\n0.571246 0.141692 0.135867 Te\n0.592608 0.119105 0.654989 Te\n0.880894 0.407391 0.845011 Te\n0.407391 0.880894 0.345011 Te\n0.346628 0.388486 0.881751 I\n0.092889 0.129298 0.112583 I\n0.870701 0.907111 0.387417 I\n0.611513 0.653371 0.618249 I\n0.653371 0.611513 0.118249 I\n0.388486 0.346629 0.381751 I\n0.907110 0.870701 0.887417 I\n0.129298 0.092889 0.612583 I\n",
"nsites": 28,
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],
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"density": 7.249664276187882,
"density_atomic": 0.027513079357017755,
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"formula_full": "Hg12 Te8 I8",
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{
"id": "jvasp-94847",
"created_at": "2022-09-04T14:36:13.020812Z",
"updated_at": "2022-09-04T14:36:13.020846Z",
"structure_string": "Hg1 As1 Pd5\n1.0\n4.051508 0.000000 -0.000000\n0.000000 4.051508 0.000000\n-0.000000 0.000000 7.144521\nHg As Pd\n1 1 5\ndirect\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.500000 As\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.708964 Pd\n0.000000 0.500000 0.708964 Pd\n0.500000 0.000000 0.291036 Pd\n0.000000 0.500000 0.291036 Pd\n",
"nsites": 7,
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"elements": [
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],
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"density": 11.435235869209002,
"density_atomic": 0.05968861769244398,
"volume": 117.2752908447088,
"volume_molar": 10.089261559096796,
"formula_full": "Hg1 As1 Pd5",
"formula_reduced": "HgAsPd5",
"formula_anonymous": "ABC5",
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"spacegroup": 123
},
{
"id": "jvasp-61150",
"created_at": "2022-09-04T14:35:48.827178Z",
"updated_at": "2022-09-04T14:35:48.827193Z",
"structure_string": "Hg1 As2 O6\n1.0\n2.478351 -4.292628 0.000000\n2.478351 4.292628 0.000000\n-0.000000 0.000000 5.038791\nHg As O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Hg\n0.666667 0.333333 0.500000 As\n0.333333 0.666667 0.500000 As\n-0.000000 0.379664 0.706892 O\n0.379664 -0.000000 0.706892 O\n0.620335 0.620335 0.706892 O\n0.620336 -0.000000 0.293108 O\n-0.000000 0.620336 0.293108 O\n0.379664 0.379664 0.293108 O\n",
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"volume": 107.21175584714265,
"volume_molar": 7.173825387091624,
"formula_full": "Hg1 As2 O6",
"formula_reduced": "Hg(AsO3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.1729476777777776,
"spacegroup": 162
}
]
}