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{
"id": "jvasp-23086",
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{
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{
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"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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{
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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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{
"id": "jvasp-20860",
"created_at": "2022-09-04T14:38:34.378161Z",
"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-50848",
"created_at": "2022-09-04T14:37:05.771411Z",
"updated_at": "2022-09-04T14:37:05.771430Z",
"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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{
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"created_at": "2022-09-04T14:36:53.490297Z",
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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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{
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{
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"structure_string": "Mn3 P6 Pd20\n1.0\n7.403708 -0.000000 4.274533\n2.467903 6.980283 4.274533\n0.000000 0.000000 8.549065\nMn P Pd\n3 6 20\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.266124 0.266123 0.733877 P\n0.266123 0.733876 0.733877 P\n0.266123 0.733876 0.266124 P\n0.733877 0.733876 0.266123 P\n0.733877 0.266123 0.266123 P\n0.733877 0.266123 0.733877 P\n-0.000000 0.657988 0.000000 Pd\n0.619512 0.619512 0.141464 Pd\n0.141464 0.619512 0.619512 Pd\n0.619512 0.141464 0.619512 Pd\n0.858536 0.380488 0.380488 Pd\n0.657989 0.000000 -0.000000 Pd\n0.000000 0.000000 0.657989 Pd\n0.657989 0.000000 0.342011 Pd\n0.657989 0.342011 -0.000000 Pd\n0.380488 0.380488 0.858536 Pd\n-0.000000 0.342011 0.000000 Pd\n-0.000000 0.657988 0.342012 Pd\n0.380488 0.380488 0.380488 Pd\n0.342011 0.657988 -0.000000 Pd\n0.000000 0.000000 0.342012 Pd\n0.342011 0.000000 -0.000000 Pd\n0.619512 0.619512 0.619512 Pd\n0.380488 0.858536 0.380488 Pd\n0.342011 0.000000 0.657989 Pd\n-0.000000 0.342011 0.657989 Pd\n",
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"id": "jvasp-27155",
"created_at": "2022-09-04T14:38:33.467407Z",
"updated_at": "2022-09-04T14:38:33.467436Z",
"structure_string": "K2 Ta2 Ge6 O18\n1.0\n3.514766 -6.087753 0.000000\n3.514766 6.087753 -0.000000\n0.000000 0.000000 10.324909\nK Ta Ge O\n2 2 6 18\ndirect\n0.666667 0.333334 0.000000 K\n0.666667 0.333334 0.500000 K\n0.333334 0.666667 0.000000 Ta\n0.333334 0.666667 0.500000 Ta\n0.070604 0.291196 0.250000 Ge\n0.708805 0.779408 0.250000 Ge\n0.220593 0.929396 0.250000 Ge\n0.220593 0.291196 0.750000 Ge\n0.070605 0.779408 0.750000 Ge\n0.708805 0.929397 0.750000 Ge\n0.559141 0.906893 0.890802 O\n0.093108 0.440861 0.390802 O\n0.347753 0.906893 0.390802 O\n0.093108 0.440861 0.109198 O\n0.347753 0.906893 0.109198 O\n0.559140 0.652248 0.109198 O\n0.347753 0.440861 0.890802 O\n0.559141 0.906893 0.609198 O\n0.796069 0.065230 0.250000 O\n0.093108 0.652248 0.890802 O\n0.269161 0.203932 0.250000 O\n0.934771 0.730840 0.250000 O\n0.093108 0.652248 0.609198 O\n0.796069 0.730840 0.750000 O\n0.934771 0.203932 0.750000 O\n0.269161 0.065230 0.750000 O\n0.347753 0.440861 0.609198 O\n0.559140 0.652248 0.390802 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Ta",
"Ge",
"O"
],
"chemical_system": "Ge-K-O-Ta",
"density": 4.3742453833719095,
"density_atomic": 0.06337067937321963,
"volume": 441.84471867651723,
"volume_molar": 9.5030396069021,
"formula_full": "K2 Ta2 Ge6 O18",
"formula_reduced": "KTa(GeO3)3",
"formula_anonymous": "ABC3D9",
"energy_above_hull": 2.486024753571429,
"spacegroup": 188
}
]
}