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{
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"results": [
{
"id": "jvasp-24630",
"created_at": "2022-09-04T14:37:18.607856Z",
"updated_at": "2022-09-04T14:37:18.607874Z",
"structure_string": "Hg6 Te4 Br4\n1.0\n7.917520 0.000000 -2.799266\n-3.958760 6.856773 -2.799266\n-0.000000 0.000000 8.397798\nHg Te Br\n6 4 4\ndirect\n0.750000 0.940242 0.190242 Hg\n0.309758 0.250000 0.559757 Hg\n0.559758 0.309757 0.250000 Hg\n0.190243 0.750000 0.940242 Hg\n0.940242 0.190243 0.750000 Hg\n0.250000 0.559757 0.309757 Hg\n0.941763 0.500000 -0.000001 Te\n0.500000 -0.000000 0.941763 Te\n0.558237 0.558237 0.558237 Te\n-0.000000 0.941762 0.499999 Te\n0.468120 0.500000 -0.000001 Br\n0.500000 -0.000000 0.468120 Br\n-0.000000 0.468120 0.500000 Br\n0.031880 0.031880 0.031880 Br\n",
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{
"id": "jvasp-24628",
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"updated_at": "2022-09-04T14:37:18.173205Z",
"structure_string": "Hg6 Se4 Cl4\n1.0\n7.499708 -0.000000 -2.651548\n-3.749854 6.494937 -2.651548\n0.000000 0.000000 7.954642\nHg Se Cl\n6 4 4\ndirect\n0.750001 0.940205 0.190205 Hg\n0.309795 0.250000 0.559795 Hg\n0.559795 0.309795 0.250000 Hg\n0.190206 0.750000 0.940205 Hg\n0.940205 0.190205 0.750000 Hg\n0.250000 0.559795 0.309795 Hg\n0.947195 0.500000 -0.000000 Se\n0.500000 -0.000000 0.947194 Se\n0.552806 0.552806 0.552806 Se\n0.000001 0.947195 0.500000 Se\n0.468501 0.500000 -0.000000 Cl\n0.500000 -0.000000 0.468500 Cl\n0.000000 0.468500 0.500000 Cl\n0.031500 0.031500 0.031500 Cl\n",
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{
"id": "jvasp-23869",
"created_at": "2022-09-04T14:37:41.769067Z",
"updated_at": "2022-09-04T14:37:41.769095Z",
"structure_string": "Bi4 Pd6 S4\n1.0\n6.889098 -0.000000 -2.435664\n-3.444548 5.966134 -2.435664\n0.000000 0.000000 7.306992\nBi Pd S\n4 6 4\ndirect\n0.492221 0.500000 0.000000 Bi\n0.500000 0.000000 0.492222 Bi\n-0.000000 0.492221 0.500000 Bi\n0.007778 0.007778 0.007778 Bi\n0.250000 0.530138 0.280139 Pd\n0.969861 0.219861 0.750001 Pd\n0.219861 0.749999 0.969861 Pd\n0.530139 0.280139 0.250000 Pd\n0.280139 0.250000 0.530139 Pd\n0.750000 0.969861 0.219862 Pd\n0.944508 0.500000 0.000001 S\n0.555492 0.555492 0.555492 S\n0.500000 -0.000000 0.944508 S\n-0.000001 0.944507 0.500000 S\n",
"nsites": 14,
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"elements": [
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"density": 8.861510774384644,
"density_atomic": 0.04661589615138586,
"volume": 300.32673735445906,
"volume_molar": 12.918642045286445,
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{
"id": "jvasp-40165",
"created_at": "2022-09-04T14:38:07.913981Z",
"updated_at": "2022-09-04T14:38:07.914003Z",
"structure_string": "Cu4 H12 N4 Cl4\n1.0\n-4.180805 4.180805 4.180805\n-4.180805 -4.180805 -4.180805\n4.180805 -4.180805 4.180805\nCu H N Cl\n4 12 4 4\ndirect\n0.000000 0.243549 0.000000 Cu\n0.499999 0.499999 0.243549 Cu\n0.756450 0.256450 0.256450 Cu\n0.743549 0.000000 0.499999 Cu\n0.134903 0.969470 0.988653 H\n0.646249 0.511345 0.980816 H\n0.488654 0.634903 0.969470 H\n0.853750 0.834568 0.865095 H\n0.019183 0.530528 0.665431 H\n0.365096 0.353750 0.834568 H\n0.165431 0.519182 0.530528 H\n0.030529 0.665431 0.519182 H\n0.480816 0.146249 0.511345 H\n0.334568 0.865095 0.353750 H\n0.011346 0.980816 0.146249 H\n0.469471 0.988653 0.634903 H\n0.499999 0.499999 0.980359 N\n0.000000 0.980359 0.000000 N\n0.480359 0.000000 0.499999 N\n0.019640 0.519639 0.519639 N\n0.499999 0.499999 0.536689 Cl\n0.000000 0.536689 0.000000 Cl\n0.036689 0.000000 0.499999 Cl\n0.463310 0.963310 0.963310 Cl\n",
"nsites": 24,
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"elements": [
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],
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{
"id": "jvasp-57386",
"created_at": "2022-09-04T14:38:15.523406Z",
"updated_at": "2022-09-04T14:38:15.523426Z",
"structure_string": "Ba6 Fe4 Cl4 O10\n1.0\n8.228080 0.000000 -2.909064\n-4.114041 7.125726 -2.909064\n-0.000000 -0.000000 8.727196\nBa Fe Cl O\n6 4 4 10\ndirect\n0.250000 0.652866 0.402866 Ba\n0.402865 0.250000 0.652866 Ba\n0.847135 0.097135 0.750001 Ba\n0.750000 0.847135 0.097136 Ba\n0.652865 0.402865 0.250001 Ba\n0.097135 0.750000 0.847136 Ba\n0.186594 0.186594 0.186594 Fe\n0.313406 0.500000 0.000001 Fe\n0.500000 -0.000000 0.313407 Fe\n0.000000 0.313406 0.500000 Fe\n0.885390 0.500000 0.000001 Cl\n0.500000 0.000000 0.885391 Cl\n0.000000 0.885391 0.500001 Cl\n0.614610 0.614610 0.614611 Cl\n0.500000 0.000000 0.523589 O\n0.250000 0.388998 0.138999 O\n0.388998 0.138998 0.250000 O\n0.000000 0.523588 0.500001 O\n0.750000 0.111002 0.361002 O\n0.523588 0.500000 0.000001 O\n0.138998 0.250000 0.388999 O\n0.976412 0.976412 0.976414 O\n0.111002 0.361002 0.750001 O\n0.361002 0.750000 0.111003 O\n",
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"elements": [
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"O"
],
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"density": 4.378308280055002,
"density_atomic": 0.046903892700773865,
"volume": 511.684609060263,
"volume_molar": 12.83931975202698,
"formula_full": "Ba6 Fe4 Cl4 O10",
"formula_reduced": "Ba3Fe2Cl2O5",
"formula_anonymous": "A2B2C3D5",
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"spacegroup": 199
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{
"id": "jvasp-12331",
"created_at": "2022-09-04T14:38:15.527761Z",
"updated_at": "2022-09-04T14:38:15.527789Z",
"structure_string": "K4 Pb4 O6\n1.0\n6.888546 -0.000000 -2.435469\n-3.444272 5.965656 -2.435469\n0.000000 -0.000000 7.306406\nK Pb O\n4 4 6\ndirect\n0.446387 0.500000 0.000000 K\n0.053613 0.053613 0.053613 K\n0.000000 0.446387 0.500000 K\n0.500000 0.000000 0.446387 K\n0.500000 0.000000 0.978738 Pb\n0.000001 0.978739 0.500001 Pb\n0.521263 0.521262 0.521263 Pb\n0.978739 0.500000 0.000000 Pb\n0.750001 0.956319 0.206319 O\n0.250001 0.543682 0.293682 O\n0.956320 0.206319 0.750000 O\n0.206319 0.750001 0.956320 O\n0.293682 0.250000 0.543682 O\n0.543682 0.293681 0.250000 O\n",
"nsites": 14,
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"formula_full": "K4 Pb4 O6",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 199
},
{
"id": "jvasp-25416",
"created_at": "2022-09-04T14:38:28.437192Z",
"updated_at": "2022-09-04T14:38:28.437217Z",
"structure_string": "N4\n1.0\n1.899999 1.899999 1.899999\n1.899999 -1.899999 -1.899999\n-1.899999 1.899999 -1.899999\nN\n4\ndirect\n0.327789 0.827789 0.327789 N\n0.500000 0.500000 0.172212 N\n0.000000 0.672212 0.500000 N\n0.172212 0.000000 0.000000 N\n",
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},
{
"id": "jvasp-51658",
"created_at": "2022-09-04T14:38:28.847890Z",
"updated_at": "2022-09-04T14:38:28.847913Z",
"structure_string": "Ni6 Bi4 S4\n1.0\n6.576314 -0.000000 -2.325078\n-3.288158 5.695255 -2.325078\n-0.000000 -0.000000 6.975235\nNi Bi S\n6 4 4\ndirect\n0.520650 0.270651 0.250000 Ni\n0.979349 0.229350 0.749999 Ni\n0.750000 0.979350 0.229349 Ni\n0.229349 0.750001 0.979349 Ni\n0.250000 0.520651 0.270650 Ni\n0.270650 0.250000 0.520650 Ni\n0.005674 0.005674 0.005674 Bi\n0.494326 0.500000 -0.000000 Bi\n0.000000 0.494326 0.500000 Bi\n0.500000 0.000000 0.494326 Bi\n0.000000 0.959954 0.500000 S\n0.959953 0.500000 -0.000000 S\n0.500000 0.000000 0.959952 S\n0.540046 0.540047 0.540046 S\n",
"nsites": 14,
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{
"id": "jvasp-41824",
"created_at": "2022-09-04T14:38:30.643019Z",
"updated_at": "2022-09-04T14:38:30.643046Z",
"structure_string": "Pr10 Al4 Ru6\n1.0\n-4.964268 4.964268 4.964268\n4.964268 -4.964268 4.964268\n4.964268 4.964268 -4.964268\nPr Al Ru\n10 4 6\ndirect\n0.250000 0.684314 0.434314 Pr\n0.286163 0.500001 0.000000 Pr\n0.500001 0.000000 0.286163 Pr\n0.213837 0.213837 0.213837 Pr\n0.815687 0.065687 0.750000 Pr\n0.000000 0.286163 0.500001 Pr\n0.684314 0.434314 0.250000 Pr\n0.434314 0.250000 0.684314 Pr\n0.750000 0.815687 0.065687 Pr\n0.065687 0.750000 0.815687 Pr\n0.591854 0.591854 0.591854 Al\n0.500001 0.000000 0.908146 Al\n0.908146 0.500001 0.000000 Al\n0.000000 0.908146 0.500001 Al\n0.631315 0.750000 0.381314 Ru\n0.250001 0.118685 0.868686 Ru\n0.750000 0.381314 0.631315 Ru\n0.868686 0.250001 0.118685 Ru\n0.118685 0.868686 0.250001 Ru\n0.381314 0.631315 0.750000 Ru\n",
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{
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"created_at": "2022-09-04T14:38:32.118009Z",
"updated_at": "2022-09-04T14:38:32.118041Z",
"structure_string": "K4 Sn4 O6\n1.0\n6.827227 0.000000 -2.413789\n-3.413614 5.912552 -2.413789\n-0.000000 -0.000000 7.241368\nK Sn O\n4 4 6\ndirect\n0.474906 0.500000 -0.000000 K\n0.025095 0.025095 0.025095 K\n0.000000 0.474905 0.500000 K\n0.500000 0.000000 0.474906 K\n0.500000 -0.000000 0.002036 Sn\n0.000000 0.002036 0.500000 Sn\n0.497964 0.497964 0.497964 Sn\n0.002036 0.500000 -0.000000 Sn\n0.750001 0.975586 0.225587 O\n0.250000 0.524413 0.274413 O\n0.975587 0.225587 0.750000 O\n0.225587 0.750000 0.975587 O\n0.274414 0.250000 0.524414 O\n0.524414 0.274413 0.250000 O\n",
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{
"id": "jvasp-112874",
"created_at": "2022-09-04T14:38:41.715666Z",
"updated_at": "2022-09-04T14:38:41.715714Z",
"structure_string": "Bi4 Pt6 Se4\n1.0\n7.075047 -0.000000 -2.501407\n-3.537524 6.127171 -2.501407\n-0.000000 -0.000000 7.504221\nBi Pt Se\n4 6 4\ndirect\n0.034920 0.500000 -0.000000 Bi\n0.000000 0.034919 0.500000 Bi\n0.500000 0.000000 0.034919 Bi\n0.465081 0.465081 0.465080 Bi\n0.546182 0.750000 0.296181 Pt\n0.250000 0.203819 0.953819 Pt\n0.296181 0.546181 0.750000 Pt\n0.953819 0.250000 0.203819 Pt\n0.750000 0.296181 0.546181 Pt\n0.203819 0.953819 0.250000 Pt\n0.567559 0.500000 -0.000000 Se\n0.000000 0.567558 0.500000 Se\n0.500000 0.000000 0.567558 Se\n0.932442 0.932442 0.932441 Se\n",
"nsites": 14,
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],
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"density": 11.854030507678118,
"density_atomic": 0.04303611802256305,
"volume": 325.30815146152486,
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"formula_full": "Bi4 Pt6 Se4",
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{
"id": "jvasp-116618",
"created_at": "2022-09-04T14:38:42.692324Z",
"updated_at": "2022-09-04T14:38:42.692353Z",
"structure_string": "Hg6 Se4 F4\n1.0\n6.919968 -0.000000 -2.446578\n-3.459984 5.992868 -2.446578\n-0.000000 -0.000000 7.339735\nHg Se F\n6 4 4\ndirect\n0.167928 0.917927 0.250000 Hg\n0.332074 0.582073 0.750000 Hg\n0.917927 0.250000 0.167927 Hg\n0.582074 0.750000 0.332073 Hg\n0.250000 0.167927 0.917926 Hg\n0.750000 0.332073 0.582073 Hg\n0.909654 0.909653 0.909652 Se\n0.590347 0.500000 -0.000000 Se\n0.000000 0.590347 0.500000 Se\n0.500000 0.000000 0.590346 Se\n0.452016 0.452016 0.452016 F\n0.047984 0.500000 0.000000 F\n0.000000 0.047984 0.500000 F\n0.500000 0.000000 0.047984 F\n",
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"formula_full": "Hg6 Se4 F4",
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}
]
}