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{
"id": "jvasp-33781",
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"structure_string": "Sb2 H8 N2 Cl12\n1.0\n0.000000 6.239849 -0.000000\n-6.014454 3.119925 -0.119419\n-2.197555 -0.000000 11.723951\nSb H N Cl\n2 8 2 12\ndirect\n0.000000 0.500000 0.500000 Sb\n0.500001 0.500000 -0.000000 Sb\n0.029156 0.947261 0.820019 H\n0.877260 0.867166 0.733777 H\n0.023583 0.947260 0.320020 H\n0.255575 0.867166 0.233777 H\n0.744426 0.132834 0.766223 H\n0.976418 0.052740 0.679980 H\n0.122741 0.132834 0.266223 H\n-0.029156 0.052740 0.179979 H\n0.093709 0.000000 0.250000 N\n0.906291 0.000001 0.750000 N\n0.313194 0.155314 0.610113 Cl\n0.468508 0.844687 0.889887 Cl\n0.686807 0.844687 0.389887 Cl\n0.216143 0.705842 0.533468 Cl\n0.791025 0.593931 0.671405 Cl\n0.384955 0.406070 0.828595 Cl\n0.078016 0.705841 0.033468 Cl\n0.921984 0.294159 0.966532 Cl\n0.615045 0.593930 0.171405 Cl\n0.208975 0.406070 0.328595 Cl\n0.783858 0.294158 0.466532 Cl\n0.531493 0.155313 0.110113 Cl\n",
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{
"id": "jvasp-50848",
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"structure_string": "Pr8 S8 O4\n1.0\n0.000000 7.143038 0.002706\n7.254654 0.000000 0.000000\n0.000000 -1.291975 -8.522252\nPr S O\n8 8 4\ndirect\n0.750876 0.443357 0.136757 Pr\n0.250876 0.056642 0.136757 Pr\n0.687689 0.866401 0.417572 Pr\n0.187689 0.633598 0.417572 Pr\n0.812310 0.366401 0.582427 Pr\n0.312310 0.133599 0.582427 Pr\n0.749124 0.943357 0.863242 Pr\n0.249124 0.556642 0.863243 Pr\n0.472120 0.224497 0.921128 S\n0.972121 0.275502 0.921128 S\n0.061301 0.854181 0.675988 S\n0.561301 0.645818 0.675988 S\n0.027879 0.724497 0.078871 S\n0.938698 0.145819 0.324011 S\n0.527879 0.775502 0.078871 S\n0.438698 0.354181 0.324011 S\n0.649311 0.088309 0.617492 O\n0.850688 0.588309 0.382507 O\n0.350688 0.911690 0.382507 O\n0.149311 0.411691 0.617493 O\n",
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{
"id": "jvasp-20860",
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"updated_at": "2022-09-04T14:38:34.378190Z",
"structure_string": "Li20 Zn8 O18\n1.0\n9.745060 0.000000 0.000000\n0.000000 9.745060 0.000000\n-0.000000 0.000000 4.649497\nLi Zn O\n20 8 18\ndirect\n0.143717 0.687442 0.787371 Li\n0.356283 0.812558 0.712630 Li\n0.643717 0.187442 0.712630 Li\n0.000000 0.500000 0.323769 Li\n0.000000 0.500000 0.823769 Li\n0.500000 0.000000 0.176232 Li\n0.500000 0.000000 0.676232 Li\n0.187442 0.643717 0.287371 Li\n0.143717 0.312558 0.787371 Li\n0.812558 0.356283 0.287371 Li\n0.856283 0.687442 0.787371 Li\n0.687442 0.856283 0.212629 Li\n0.312558 0.856283 0.212629 Li\n0.356283 0.187442 0.712630 Li\n0.643717 0.812558 0.712630 Li\n0.687442 0.143717 0.212629 Li\n0.187442 0.356283 0.287371 Li\n0.812558 0.643717 0.287371 Li\n0.856283 0.312558 0.787371 Li\n0.312558 0.143717 0.212629 Li\n0.662828 0.500000 0.767615 Zn\n0.000000 0.837172 0.267615 Zn\n0.337172 0.500000 0.767615 Zn\n0.000000 0.162828 0.267615 Zn\n0.500000 0.662828 0.232385 Zn\n0.837172 0.000000 0.732386 Zn\n0.162828 0.000000 0.732386 Zn\n0.500000 0.337172 0.232385 Zn\n0.174587 0.825413 0.500000 O\n0.500000 0.843320 0.435710 O\n0.343320 0.000000 0.935711 O\n0.656680 0.000000 0.935711 O\n0.500000 0.156680 0.435710 O\n0.000000 0.343320 0.064290 O\n0.000000 0.656680 0.064290 O\n0.843320 0.500000 0.564290 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.674587 0.325413 0.000000 O\n0.825413 0.825413 0.500000 O\n0.174587 0.174587 0.500000 O\n0.325413 0.674587 0.000000 O\n0.825413 0.174587 0.500000 O\n0.674587 0.674587 0.000000 O\n0.156680 0.500000 0.564290 O\n0.325413 0.325413 0.000000 O\n",
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{
"id": "jvasp-86270",
"created_at": "2022-09-04T14:35:57.099342Z",
"updated_at": "2022-09-04T14:35:57.099368Z",
"structure_string": "Ce6 Sb6 Au4\n1.0\n4.634376 -0.000000 0.000000\n-2.317188 4.013487 0.000000\n0.000000 -0.000000 23.728182\nCe Sb Au\n6 6 4\ndirect\n0.666668 0.333333 0.925673 Ce\n0.333333 0.666667 0.074327 Ce\n0.333333 0.666667 0.425673 Ce\n0.666668 0.333333 0.574327 Ce\n0.333333 0.666667 0.250000 Ce\n0.666668 0.333333 0.750000 Ce\n0.333333 0.666667 0.651523 Sb\n0.000000 0.000000 0.500000 Sb\n0.666668 0.333333 0.348477 Sb\n0.333333 0.666667 0.848477 Sb\n0.666668 0.333333 0.151523 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.812429 Au\n0.000000 0.000000 0.187571 Au\n0.000000 0.000000 0.312429 Au\n0.000000 0.000000 0.687571 Au\n",
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{
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"created_at": "2022-09-04T14:35:59.184970Z",
"updated_at": "2022-09-04T14:35:59.185001Z",
"structure_string": "U2 I8\n1.0\n7.238511 0.815441 1.449961\n1.561937 9.320922 -0.893765\n1.494660 -5.354223 7.695213\nU I\n2 8\ndirect\n0.250000 0.925915 0.074086 U\n0.750000 0.074085 0.925914 U\n0.756870 -0.070863 0.554592 I\n0.256871 0.554593 -0.070863 I\n0.244847 0.814851 0.692926 I\n0.755153 0.185149 0.307074 I\n0.744847 0.692925 0.814850 I\n0.243130 0.070863 0.445407 I\n0.255153 0.307075 0.185150 I\n0.743130 0.445407 0.070863 I\n",
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{
"id": "jvasp-86872",
"created_at": "2022-09-04T14:36:19.189599Z",
"updated_at": "2022-09-04T14:36:19.189624Z",
"structure_string": "Ce6 Sb6 Au4\n1.0\n4.634482 0.000000 0.000000\n-2.317241 4.013578 -0.000000\n-0.000000 -0.000000 23.718637\nCe Sb Au\n6 6 4\ndirect\n0.666667 0.333333 0.925672 Ce\n0.333333 0.666667 0.074328 Ce\n0.333333 0.666667 0.425672 Ce\n0.666667 0.333333 0.574328 Ce\n0.333333 0.666667 0.250000 Ce\n0.666667 0.333333 0.750000 Ce\n0.333333 0.666667 0.651523 Sb\n0.000000 0.000000 0.500000 Sb\n0.666667 0.333333 0.348477 Sb\n0.333333 0.666667 0.848477 Sb\n0.666667 0.333333 0.151523 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.812439 Au\n0.000000 0.000000 0.187561 Au\n0.000000 0.000000 0.312439 Au\n0.000000 0.000000 0.687561 Au\n",
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{
"id": "jvasp-32689",
"created_at": "2022-09-04T14:36:46.186243Z",
"updated_at": "2022-09-04T14:36:46.186267Z",
"structure_string": "C4 S4 N4 F20\n1.0\n5.874457 -0.000000 0.000000\n-0.000000 7.751324 0.000000\n0.000000 0.000000 9.687529\nC S N F\n4 4 4 20\ndirect\n0.750000 0.552080 0.045733 C\n0.250000 0.447920 0.954267 C\n0.250000 0.052080 0.454267 C\n0.750000 0.947919 0.545733 C\n0.250000 0.582713 0.678995 S\n0.750000 0.417286 0.321005 S\n0.250000 0.917286 0.178995 S\n0.750000 0.082713 0.821005 S\n0.250000 0.502581 0.840262 N\n0.750000 0.497418 0.159739 N\n0.250000 -0.002581 0.340261 N\n0.750000 0.002581 0.659739 N\n0.521838 0.584139 0.678160 F\n0.250000 0.775214 0.738547 F\n0.978163 0.915860 0.178160 F\n0.021838 0.415860 0.321840 F\n0.978163 0.584139 0.678160 F\n0.250000 0.724785 0.238547 F\n0.478162 0.084140 0.821840 F\n0.021838 0.084140 0.821840 F\n0.250000 0.391332 0.617760 F\n0.750000 0.891331 0.882240 F\n0.750000 0.224785 0.261453 F\n0.250000 0.658171 0.525494 F\n0.250000 0.841828 0.025494 F\n0.750000 0.275214 0.761454 F\n0.750000 0.608668 0.382240 F\n0.250000 0.108668 0.117760 F\n0.521838 0.915860 0.178160 F\n0.750000 0.158172 0.974506 F\n0.750000 0.341828 0.474506 F\n0.478162 0.415860 0.321840 F\n",
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{
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"created_at": "2022-09-04T14:37:31.345135Z",
"updated_at": "2022-09-04T14:37:31.345156Z",
"structure_string": "Mg16 Pd8\n1.0\n7.399139 0.000000 4.271895\n2.466380 6.975976 4.271895\n0.000000 0.000000 8.543791\nMg Pd\n16 8\ndirect\n0.820019 0.429981 0.429980 Mg\n0.000000 0.000000 0.000000 Mg\n-0.000000 -0.000000 0.500000 Mg\n0.500000 -0.000000 -0.000000 Mg\n-0.000000 0.500000 -0.000000 Mg\n0.179981 0.570020 0.570019 Mg\n0.820019 0.429981 0.820018 Mg\n0.820019 0.820020 0.429980 Mg\n0.429981 0.820020 0.820018 Mg\n0.429981 0.820020 0.429980 Mg\n0.179981 0.570020 0.179980 Mg\n0.570019 0.179981 0.570019 Mg\n0.570019 0.179981 0.179980 Mg\n0.179981 0.179981 0.570019 Mg\n0.570019 0.570020 0.179980 Mg\n0.429981 0.429981 0.820019 Mg\n0.781571 0.781572 0.155284 Pd\n0.844715 0.218429 0.218428 Pd\n0.218429 0.844715 0.218428 Pd\n0.218429 0.218429 0.844715 Pd\n0.781571 0.781572 0.781570 Pd\n0.781571 0.155285 0.781571 Pd\n0.155285 0.781572 0.781571 Pd\n0.218429 0.218429 0.218428 Pd\n",
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{
"id": "jvasp-11120",
"created_at": "2022-09-04T14:38:13.591530Z",
"updated_at": "2022-09-04T14:38:13.591556Z",
"structure_string": "Rb1 Sc5 Te8\n1.0\n4.080435 0.000000 -0.792757\n-0.482663 9.928109 -2.484337\n-0.003080 0.017489 10.881824\nRb Sc Te\n1 5 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.205149 0.845367 0.410295 Sc\n0.500001 0.500000 -0.000000 Sc\n0.844196 0.522567 0.688388 Sc\n0.155806 0.477434 0.311611 Sc\n0.794853 0.154633 0.589704 Sc\n0.925428 0.333013 0.850853 Te\n0.074574 0.666987 0.149146 Te\n0.584756 0.313462 0.169508 Te\n0.415246 0.686538 0.830491 Te\n0.663675 0.999237 0.327346 Te\n0.336327 0.000763 0.672653 Te\n0.737997 0.659313 0.475991 Te\n0.262005 0.340687 0.524008 Te\n",
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"formula_full": "Rb1 Sc5 Te8",
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{
"id": "jvasp-98746",
"created_at": "2022-09-04T14:36:14.257866Z",
"updated_at": "2022-09-04T14:36:14.257885Z",
"structure_string": "Ho4 B28 Mo12\n1.0\n3.098765 -0.000000 0.000000\n-0.000000 11.025176 0.000000\n0.000000 0.000000 12.906663\nHo B Mo\n4 28 12\ndirect\n0.750001 0.949629 0.308291 Ho\n0.250000 0.050372 0.691709 Ho\n0.750001 0.449629 0.191709 Ho\n0.250000 0.550372 0.808291 Ho\n0.250000 0.314760 0.067191 B\n0.750001 0.185240 0.567191 B\n0.250000 0.814761 0.432809 B\n0.750001 0.567945 0.383921 B\n0.250000 0.432055 0.616079 B\n0.750001 0.067945 0.116079 B\n0.250000 0.932055 0.883921 B\n0.750001 0.537394 0.981655 B\n0.750001 0.037393 0.518345 B\n0.750001 0.685240 0.932808 B\n0.250000 0.962607 0.481655 B\n0.750001 0.751127 0.173580 B\n0.250000 0.248873 0.826420 B\n0.750001 0.251127 0.326420 B\n0.250000 0.748873 0.673580 B\n0.750001 0.731145 0.418266 B\n0.250000 0.268855 0.581734 B\n0.250000 0.462607 0.018345 B\n0.250000 0.835232 0.167623 B\n0.250000 0.335232 0.332376 B\n0.750001 0.231145 0.081734 B\n0.750001 0.164768 0.832376 B\n0.750001 0.510016 0.638319 B\n0.250000 0.489985 0.361681 B\n0.250000 0.768855 0.918266 B\n0.250000 0.989985 0.138319 B\n0.750001 0.664768 0.667623 B\n0.750001 0.010016 0.861681 B\n0.250000 0.617543 0.526955 Mo\n0.750001 0.382458 0.473045 Mo\n0.250000 0.117543 0.973045 Mo\n0.250000 0.660021 0.064834 Mo\n0.750001 0.339979 0.935166 Mo\n0.250000 0.160021 0.435166 Mo\n0.750001 0.839979 0.564834 Mo\n0.250000 0.685142 0.297527 Mo\n0.750001 0.314858 0.702473 Mo\n0.250000 0.185142 0.202473 Mo\n0.750001 0.814858 0.797527 Mo\n0.750001 0.882458 0.026955 Mo\n",
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{
"id": "jvasp-11468",
"created_at": "2022-09-04T14:38:13.063253Z",
"updated_at": "2022-09-04T14:38:13.063272Z",
"structure_string": "Rb4 Ni6 Se8\n1.0\n5.963696 -0.000000 1.303720\n2.981848 5.319752 0.651860\n0.082255 0.000000 13.915658\nRb Ni Se\n4 6 8\ndirect\n0.298458 0.250000 0.403085 Rb\n0.701544 0.750000 0.596915 Rb\n0.548459 0.750000 0.903085 Rb\n0.451543 0.250000 0.096915 Rb\n0.625446 0.250000 0.749112 Ni\n0.875446 0.750000 0.249112 Ni\n0.125001 0.750000 0.750000 Ni\n0.124556 0.250000 0.750888 Ni\n0.374556 0.750000 0.250888 Ni\n0.875001 0.250000 0.250000 Ni\n0.236940 0.417276 0.863823 Se\n0.018039 0.082724 0.636177 Se\n0.899238 0.082724 0.863823 Se\n0.763062 0.582724 0.136177 Se\n0.981963 0.917276 0.363823 Se\n0.654216 0.582724 0.363823 Se\n0.100764 0.917276 0.136177 Se\n0.345785 0.417276 0.636177 Se\n",
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{
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"created_at": "2022-09-04T14:35:54.819664Z",
"updated_at": "2022-09-04T14:35:54.819674Z",
"structure_string": "La4 Ga4 Se8 O4\n1.0\n5.975884 0.000000 0.000000\n0.000000 5.981657 0.000000\n0.000000 0.000000 12.333999\nLa Ga Se O\n4 4 8 4\ndirect\n0.754210 0.497416 0.095872 La\n0.254210 0.002584 0.095872 La\n0.254210 0.502584 0.904128 La\n0.754210 0.997417 0.904128 La\n0.658485 0.077206 0.397922 Ga\n0.158485 0.922795 0.602078 Ga\n0.658485 0.577206 0.602078 Ga\n0.158485 0.422795 0.397922 Ga\n0.255319 0.006748 0.781401 Se\n0.755319 0.493252 0.781401 Se\n0.750341 0.979021 0.587373 Se\n0.250342 0.520980 0.587373 Se\n0.250342 0.020980 0.412627 Se\n0.255319 0.506749 0.218599 Se\n0.755319 0.993252 0.218599 Se\n0.750341 0.479020 0.412627 Se\n0.500942 0.749394 0.001407 O\n0.000942 0.250607 0.998593 O\n0.000942 0.750607 0.001407 O\n0.500942 0.249394 0.998593 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Ga",
"Se",
"O"
],
"chemical_system": "Ga-La-O-Se",
"density": 5.763247935110381,
"density_atomic": 0.04536306830307027,
"volume": 440.8872844839368,
"volume_molar": 13.275426432282156,
"formula_full": "La4 Ga4 Se8 O4",
"formula_reduced": "LaGaSe2O",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.0227935116666669,
"spacegroup": 29
}
]
}