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{
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{
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"structure_string": "Ho4 Be4 Si2 O14\n1.0\n7.300362 0.000000 0.000000\n0.000000 7.300362 -0.000000\n-0.000000 0.000000 4.764843\nHo Be Si O\n4 4 2 14\ndirect\n0.841489 0.658511 0.492466 Ho\n0.341489 0.841489 0.507533 Ho\n0.658511 0.158511 0.507533 Ho\n0.158511 0.341489 0.492466 Ho\n0.137517 0.637517 0.957813 Be\n0.637517 0.862483 0.042186 Be\n0.862483 0.362483 0.957813 Be\n0.362483 0.137517 0.042186 Be\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.418037 0.337357 0.202488 O\n0.581963 0.662642 0.202488 O\n0.918036 0.162643 0.797511 O\n0.837357 0.918036 0.202488 O\n0.162643 0.081963 0.202488 O\n0.081963 0.837357 0.797511 O\n0.358303 0.141697 0.708147 O\n0.500000 0.000000 0.183112 O\n0.641697 0.858302 0.708147 O\n0.141697 0.641697 0.291852 O\n0.337357 0.581963 0.797511 O\n0.858302 0.358303 0.291852 O\n0.000000 0.500000 0.816887 O\n0.662642 0.418037 0.797511 O\n",
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{
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"updated_at": "2022-09-04T14:37:30.412897Z",
"structure_string": "Ho1 B2 Rh2 C1\n1.0\n3.578223 -0.000000 -1.231417\n-0.423782 3.553039 -1.231417\n0.000498 0.000561 5.815917\nHo B Rh C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.643874 0.643874 0.287747 B\n0.356126 0.356125 0.712252 B\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n0.500000 0.500000 -0.000001 C\n",
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{
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"updated_at": "2022-09-04T14:36:07.474614Z",
"structure_string": "Ho4 Al12 Pb8 O32\n1.0\n9.499636 0.000000 -0.000000\n-0.000000 9.499636 0.000000\n0.000000 0.000000 9.499636\nHo Al Pb O\n4 12 8 32\ndirect\n0.500000 0.500000 0.000000 Ho\n0.000000 0.000000 0.000000 Ho\n0.000000 0.500000 0.500000 Ho\n0.500000 0.000000 0.500000 Ho\n0.750000 0.500000 0.250000 Al\n0.750000 0.250000 0.500000 Al\n0.000000 0.750000 0.250000 Al\n0.500000 0.750000 0.250000 Al\n0.250000 0.500000 0.750000 Al\n0.250000 0.000000 0.750000 Al\n0.750000 0.250000 0.000000 Al\n0.250000 0.750000 0.000000 Al\n0.750000 0.000000 0.250000 Al\n0.250000 0.750000 0.500000 Al\n0.500000 0.250000 0.750000 Al\n0.000000 0.250000 0.750000 Al\n0.384581 0.384581 0.384581 Pb\n0.615419 0.615419 0.615419 Pb\n0.115419 0.384581 0.115419 Pb\n0.384581 0.115419 0.115419 Pb\n0.115419 0.115419 0.384581 Pb\n0.615419 0.884581 0.884581 Pb\n0.884581 0.884581 0.615419 Pb\n0.884581 0.615419 0.884581 Pb\n0.136861 0.136861 0.136861 O\n0.636861 0.863140 0.636861 O\n0.863140 0.636861 0.636861 O\n0.636861 0.636861 0.863140 O\n0.765001 0.409862 0.409862 O\n0.363140 0.136861 0.363140 O\n0.765001 0.090138 0.090138 O\n0.409862 0.409862 0.765001 O\n0.090138 0.409862 0.735000 O\n0.409862 0.765001 0.409862 O\n0.090138 0.735000 0.409862 O\n0.265001 0.909862 0.590138 O\n0.265001 0.590138 0.909862 O\n0.234999 0.909862 0.909862 O\n0.590138 0.909862 0.265001 O\n0.909862 0.234999 0.909862 O\n0.909862 0.265001 0.590138 O\n0.363140 0.363140 0.136861 O\n0.909862 0.590138 0.265001 O\n0.909862 0.909862 0.234999 O\n0.590138 0.590138 0.234999 O\n0.590138 0.234999 0.590138 O\n0.090138 0.765001 0.090138 O\n0.409862 0.735000 0.090138 O\n0.409862 0.090138 0.735000 O\n0.090138 0.090138 0.765001 O\n0.735000 0.090138 0.409862 O\n0.735000 0.409862 0.090138 O\n0.234999 0.590138 0.590138 O\n0.863140 0.863140 0.863140 O\n0.590138 0.265001 0.909862 O\n0.136861 0.363140 0.363140 O\n",
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{
"id": "jvasp-117383",
"created_at": "2022-09-04T14:38:26.212987Z",
"updated_at": "2022-09-04T14:38:26.213013Z",
"structure_string": "Ho6 Ag1 Ge2 S14\n1.0\n9.766065 -0.000000 0.000000\n-4.883033 8.457661 0.000000\n-0.000000 -0.000000 5.810203\nHo Ag Ge S\n6 1 2 14\ndirect\n0.690409 0.885528 0.744382 Ho\n0.195120 0.309592 0.744382 Ho\n0.114473 0.804881 0.744382 Ho\n0.975421 0.446134 0.243173 Ho\n0.470715 0.024580 0.243173 Ho\n0.553866 0.529285 0.243173 Ho\n0.333334 0.666667 0.454480 Ag\n0.666667 0.333333 0.818375 Ge\n0.000000 0.000000 0.324562 Ge\n0.427627 0.241185 0.982610 S\n0.758815 0.186441 0.982610 S\n0.813560 0.572373 0.982610 S\n0.239100 0.092616 0.487762 S\n0.907385 0.146485 0.487762 S\n0.853516 0.760900 0.487762 S\n0.173724 0.769301 0.201763 S\n0.438848 0.929231 0.697527 S\n0.070769 0.509616 0.697527 S\n0.666667 0.333333 0.437917 S\n0.230700 0.404423 0.201763 S\n0.595577 0.826276 0.201763 S\n0.490384 0.561153 0.697527 S\n0.000000 0.000000 0.943561 S\n",
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{
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"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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{
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"created_at": "2022-09-04T14:38:28.820913Z",
"updated_at": "2022-09-04T14:38:28.820939Z",
"structure_string": "Hg1 Pb2 Cl2 O2\n1.0\n3.793530 -0.000034 1.099267\n1.483365 5.742831 1.976133\n-0.002534 -0.035645 7.104249\nHg Pb Cl O\n1 2 2 2\ndirect\n-0.000000 -0.000000 0.000000 Hg\n0.819310 0.611106 0.750283 Pb\n0.180690 0.388895 0.249717 Pb\n0.430201 0.795541 0.344070 Cl\n0.569799 0.204460 0.655930 Cl\n0.193279 0.680292 0.933160 O\n0.806720 0.319709 0.066840 O\n",
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{
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"created_at": "2022-09-04T14:37:01.219533Z",
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"structure_string": "Hg1 Pb2 Cl2 O2\n1.0\n3.793555 -0.000033 1.099273\n1.483441 5.742755 1.975916\n-0.002546 -0.035937 7.104328\nHg Pb Cl O\n1 2 2 2\ndirect\n-0.000001 0.000001 0.000000 Hg\n0.819312 0.611087 0.750293 Pb\n0.180685 0.388912 0.249708 Pb\n0.430209 0.795525 0.344068 Cl\n0.569788 0.204475 0.655933 Cl\n0.193278 0.680279 0.933173 O\n0.806720 0.319719 0.066828 O\n",
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{
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"structure_string": "Hg2 P4 Pd4 O16\n1.0\n8.536299 0.006038 4.878380\n6.432556 5.613436 1.838143\n-0.001173 0.003126 6.716523\nHg P Pd O\n2 4 4 16\ndirect\n0.750000 0.750001 0.749999 Hg\n0.500000 0.500001 0.500000 Hg\n0.955033 0.955035 0.544966 P\n0.544966 0.544968 0.955033 P\n0.294966 0.294967 0.705033 P\n0.705033 0.705035 0.294966 P\n0.625000 0.125000 0.125000 Pd\n0.125000 0.125000 0.125000 Pd\n0.125000 0.625001 0.125000 Pd\n0.125000 0.125001 0.625000 Pd\n0.123852 0.897828 0.600706 O\n0.872386 0.649295 0.352172 O\n0.126147 0.352174 0.649293 O\n0.897827 0.123853 0.377614 O\n0.600706 0.377614 0.123852 O\n0.377614 0.600708 0.897826 O\n0.171419 0.532708 0.824589 O\n0.778717 0.425411 0.717292 O\n0.824589 0.471284 0.171419 O\n0.532707 0.171420 0.471283 O\n0.078581 0.717294 0.425410 O\n0.649293 0.872387 0.126147 O\n0.425410 0.778718 0.078580 O\n0.717292 0.078582 0.778717 O\n0.471282 0.824591 0.532707 O\n0.352173 0.126148 0.872386 O\n",
"nsites": 26,
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{
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"created_at": "2022-09-04T14:38:15.643735Z",
"updated_at": "2022-09-04T14:38:15.643764Z",
"structure_string": "Hg4 I4 N4 O12\n1.0\n5.392198 0.000000 0.000000\n-0.000000 7.537444 0.000000\n0.000000 0.000000 12.035426\nHg I N O\n4 4 4 12\ndirect\n0.750000 0.597101 0.271931 Hg\n0.250000 0.902898 0.771931 Hg\n0.250000 0.402899 0.728070 Hg\n0.750000 0.097101 0.228070 Hg\n0.750000 0.882626 0.408927 I\n0.250000 0.617373 0.908928 I\n0.750000 0.382626 0.091073 I\n0.250000 0.117375 0.591073 I\n0.750000 0.058114 0.855034 N\n0.750000 0.558113 0.644966 N\n0.250000 0.441886 0.355034 N\n0.250000 0.941886 0.144966 N\n0.750000 0.925944 0.788170 O\n0.454620 0.377420 0.387589 O\n0.954621 0.622580 0.612411 O\n0.545380 0.122580 0.887590 O\n0.750000 0.425944 0.711830 O\n0.045380 0.877419 0.112411 O\n0.545380 0.622580 0.612411 O\n0.954621 0.122580 0.887590 O\n0.250000 0.074055 0.211830 O\n0.454620 0.877419 0.112411 O\n0.045380 0.377420 0.387589 O\n0.250000 0.574055 0.288170 O\n",
"nsites": 24,
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],
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"density": 5.288888993392431,
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"formula_full": "Hg4 I4 N4 O12",
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{
"id": "jvasp-12571",
"created_at": "2022-09-04T14:36:51.371920Z",
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"structure_string": "Hg4 H4 O4 F4\n1.0\n4.977508 0.000000 0.000000\n0.000000 6.042031 0.000000\n0.000000 0.000000 6.974640\nHg H O F\n4 4 4 4\ndirect\n0.254195 0.493287 0.140761 Hg\n0.754195 0.006713 0.859239 Hg\n0.745805 -0.006713 0.359239 Hg\n0.245805 0.506713 0.640761 Hg\n0.643752 0.509162 0.394131 H\n0.143751 0.990838 0.605869 H\n0.356249 0.009162 0.105869 H\n0.856249 0.490838 0.894131 H\n0.465924 0.598218 0.390657 O\n0.034076 0.401782 0.890657 O\n0.534076 0.098218 0.109343 O\n0.965924 0.901782 0.609343 O\n0.399347 0.107994 0.608302 F\n0.600654 0.607994 0.891698 F\n0.899347 0.392006 0.391698 F\n0.100654 0.892005 0.108302 F\n",
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"formula_anonymous": "ABCD",
"energy_above_hull": 0.534494595625,
"spacegroup": 19
}
]
}