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{
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{
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"structure_string": "Np4 Si4\n1.0\n2.597401 -0.000000 0.000000\n-0.000000 5.528894 0.000000\n0.000000 0.000000 9.596315\nNp Si\n4 4\ndirect\n0.250000 0.432747 0.727762 Np\n0.750000 0.567252 0.272238 Np\n0.750000 0.932747 0.772238 Np\n0.250000 0.067252 0.227762 Np\n0.250000 0.805061 0.509986 Si\n0.750000 0.194938 0.490014 Si\n0.750000 0.305062 0.990013 Si\n0.250000 0.694938 0.009986 Si\n",
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{
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"updated_at": "2022-09-04T14:36:07.963844Z",
"structure_string": "Ba4 H8 C4 S4 N4 Cl4 O4\n1.0\n5.887180 0.000000 0.000000\n0.000000 4.757449 0.000000\n0.000000 0.000000 19.991832\nBa H C S N Cl O\n4 8 4 4 4 4 4\ndirect\n0.762050 0.250000 0.083437 Ba\n0.262050 0.250000 0.416563 Ba\n0.237950 0.750000 0.916563 Ba\n0.737950 0.750000 0.583437 Ba\n0.890515 0.086689 0.244083 H\n0.390515 0.413311 0.255917 H\n0.109485 0.586689 0.755917 H\n0.609485 0.913311 0.744083 H\n0.109485 0.913311 0.755917 H\n0.609485 0.586689 0.744083 H\n0.890515 0.413311 0.244083 H\n0.390515 0.086689 0.255917 H\n0.811566 0.250000 0.853142 C\n0.311566 0.250000 0.646857 C\n0.188434 0.750000 0.146857 C\n0.688434 0.750000 0.353142 C\n0.454519 0.750000 0.170948 S\n0.954519 0.750000 0.329052 S\n0.545481 0.250000 0.829052 S\n0.045481 0.250000 0.670948 S\n0.503820 0.250000 0.629897 N\n0.003820 0.250000 0.870103 N\n-0.003820 0.750000 0.129897 N\n0.496180 0.750000 0.370103 N\n0.262430 0.250000 0.022795 Cl\n0.762430 0.250000 0.477205 Cl\n0.737570 0.750000 0.977204 Cl\n0.237570 0.750000 0.522795 Cl\n0.157853 0.750000 0.782510 O\n0.842147 0.250000 0.217490 O\n0.342147 0.250000 0.282510 O\n0.657853 0.750000 0.717490 O\n",
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{
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"created_at": "2022-09-04T14:36:08.015672Z",
"updated_at": "2022-09-04T14:36:08.015698Z",
"structure_string": "Er4 Cr4 O12\n1.0\n5.204007 -0.000000 0.000000\n-0.000000 5.560105 0.000000\n0.000000 0.000000 7.518356\nEr Cr O\n4 4 12\ndirect\n0.978937 0.073196 0.250000 Er\n0.521064 0.573196 0.250000 Er\n0.021064 0.926805 0.750000 Er\n0.478937 0.426805 0.750000 Er\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.884832 0.540293 0.750000 O\n0.384831 0.959708 0.250000 O\n0.689052 0.304713 0.442071 O\n0.689052 0.304713 0.057929 O\n0.189051 0.195287 0.942071 O\n0.810949 0.804714 0.442071 O\n0.310949 0.695288 0.557929 O\n0.310949 0.695288 0.942071 O\n0.810949 0.804714 0.057929 O\n0.189051 0.195287 0.557929 O\n0.115169 0.459707 0.250000 O\n0.615169 0.040293 0.750000 O\n",
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{
"id": "jvasp-97396",
"created_at": "2022-09-04T14:36:08.095286Z",
"updated_at": "2022-09-04T14:36:08.095316Z",
"structure_string": "Ba4 Ga8 Ge8 O32\n1.0\n9.023264 0.028547 0.000000\n-0.027892 9.063398 0.000000\n0.000000 0.000000 9.888750\nBa Ga Ge O\n4 8 8 32\ndirect\n0.250000 0.872763 0.395223 Ba\n0.749999 0.627238 0.895223 Ba\n0.749999 0.127237 0.604777 Ba\n0.250000 0.372763 0.104777 Ba\n0.571186 0.743076 0.578073 Ga\n0.428813 0.756925 0.078073 Ga\n0.571186 0.243076 0.921927 Ga\n0.928813 0.743072 0.578078 Ga\n0.071187 0.756929 0.078078 Ga\n0.071187 0.256929 0.421922 Ga\n0.928813 0.243072 0.921922 Ga\n0.428813 0.256924 0.421927 Ga\n0.426119 0.937235 0.799563 Ge\n0.426119 0.437235 0.700437 Ge\n0.573881 0.062766 0.200437 Ge\n0.926130 0.562786 0.299564 Ge\n0.073870 0.937215 0.799564 Ge\n0.073870 0.437215 0.700436 Ge\n0.926130 0.062785 0.200436 Ge\n0.573881 0.562766 0.299563 Ge\n0.933088 0.568521 0.675120 O\n0.933087 0.068521 0.824880 O\n0.066912 0.431480 0.324880 O\n0.433109 0.931473 0.175119 O\n0.566891 0.568528 0.675119 O\n0.566890 0.068528 0.824881 O\n0.249983 0.011696 0.848284 O\n0.750017 -0.011696 0.151716 O\n0.249983 0.511696 0.651716 O\n0.750017 0.488304 0.348284 O\n0.749994 0.327004 0.875193 O\n0.250006 0.172996 0.375193 O\n0.066912 0.931480 0.175120 O\n0.433109 0.431473 0.324881 O\n0.571893 0.616026 0.127080 O\n0.474613 0.279720 0.603032 O\n0.428106 0.383975 0.872920 O\n0.571893 0.116026 0.372920 O\n0.928107 0.616057 0.127087 O\n0.071892 0.883944 0.627087 O\n0.071892 0.383944 0.872913 O\n0.928107 0.116057 0.372913 O\n0.525386 0.720280 0.396968 O\n0.474613 0.779720 0.896968 O\n0.250006 0.672997 0.124807 O\n0.525386 0.220280 0.103032 O\n-0.025390 0.720288 0.396974 O\n0.025390 0.779712 0.896974 O\n0.025390 0.279712 0.603026 O\n-0.025390 0.220288 0.103026 O\n0.428107 0.883975 0.627080 O\n0.749994 0.827004 0.624807 O\n",
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"created_at": "2022-09-04T14:36:08.328636Z",
"updated_at": "2022-09-04T14:36:08.328654Z",
"structure_string": "K12 Fe4 O16\n1.0\n7.621910 0.000000 0.000000\n-0.000000 7.841314 0.000000\n0.000000 0.000000 8.987101\nK Fe O\n12 4 16\ndirect\n0.334829 0.560731 0.250000 K\n0.462320 0.781700 0.963678 K\n0.537680 0.218300 0.463678 K\n0.962320 0.718300 0.536322 K\n0.037680 0.281700 0.463678 K\n0.537680 0.218300 0.036322 K\n0.462320 0.781700 0.536322 K\n0.962320 0.718300 0.963678 K\n0.665171 0.439268 0.750000 K\n0.165171 0.060732 0.750000 K\n0.834829 0.939268 0.250000 K\n0.037680 0.281700 0.036322 K\n0.723838 0.990287 0.750000 Fe\n0.776162 0.490287 0.250000 Fe\n0.276162 0.009712 0.250000 Fe\n0.223838 0.509712 0.750000 Fe\n0.284875 0.229470 0.250000 O\n0.818838 0.042266 0.919145 O\n0.181162 0.957733 0.419145 O\n0.181162 0.957733 0.080855 O\n0.681162 0.542266 0.419145 O\n0.318838 0.457733 0.919145 O\n0.818838 0.042266 0.580855 O\n0.018434 0.416210 0.750000 O\n0.518434 0.083790 0.750000 O\n0.481566 0.916210 0.250000 O\n0.981567 0.583789 0.250000 O\n0.715125 0.770529 0.750000 O\n0.215125 0.729470 0.750000 O\n0.784875 0.270530 0.250000 O\n0.318838 0.457733 0.580855 O\n0.681162 0.542266 0.080855 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Fe",
"O"
],
"chemical_system": "Fe-K-O",
"density": 2.9324933899626258,
"density_atomic": 0.059576871572745375,
"volume": 537.1211873877419,
"volume_molar": 10.108185611335372,
"formula_full": "K12 Fe4 O16",
"formula_reduced": "K3FeO4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 1.2893241874999997,
"spacegroup": 62
}
]
}