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{
"id": "jvasp-116569",
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{
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"created_at": "2022-09-04T14:38:34.050350Z",
"updated_at": "2022-09-04T14:38:34.050371Z",
"structure_string": "K4 Pt2 I12\n1.0\n7.516536 0.000000 0.000000\n-0.000000 7.516536 -0.000000\n0.000000 -0.000000 11.884024\nK Pt I\n4 2 12\ndirect\n0.500000 0.000000 0.750000 K\n0.000000 0.500000 0.750000 K\n0.500000 0.000000 0.250000 K\n0.000000 0.500000 0.250000 K\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.728355 I\n0.000000 0.000000 0.771644 I\n0.500000 0.500000 0.271644 I\n0.000000 0.000000 0.228355 I\n0.195717 0.303498 0.500000 I\n0.303498 0.804283 0.500000 I\n0.304283 0.803499 0.000000 I\n0.803499 0.695718 0.000000 I\n0.696502 0.195717 0.500000 I\n0.695718 0.196502 0.000000 I\n0.804283 0.696502 0.500000 I\n0.196502 0.304283 0.000000 I\n",
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{
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"updated_at": "2022-09-04T14:38:11.592622Z",
"structure_string": "La12 S12 N4\n1.0\n4.167463 0.000000 0.000000\n0.000000 12.206143 0.000000\n0.000000 0.000000 13.202759\nLa S N\n12 12 4\ndirect\n0.749999 0.904435 0.375497 La\n0.250000 0.534106 0.348037 La\n0.250000 0.095565 0.624503 La\n0.749999 0.404435 0.124503 La\n0.749999 0.269797 0.370262 La\n0.250000 0.230203 0.870262 La\n0.250000 0.034106 0.151963 La\n0.749999 0.465894 0.651964 La\n0.250000 0.595565 0.875497 La\n0.250000 0.730203 0.629739 La\n0.749999 0.769796 0.129739 La\n0.749999 0.965894 0.848037 La\n0.749999 0.145643 0.002980 S\n0.749999 0.734112 0.794970 S\n0.250000 0.572362 0.107235 S\n0.749999 0.927638 0.607235 S\n0.250000 0.854357 0.997021 S\n0.250000 0.265887 0.205030 S\n0.250000 0.072362 0.392765 S\n0.749999 0.645643 0.497021 S\n0.749999 0.234112 0.705030 S\n0.250000 0.354357 0.502980 S\n0.250000 0.765887 0.294970 S\n0.749999 0.427638 0.892765 S\n0.749999 0.945458 0.201729 N\n0.749999 0.445458 0.298271 N\n0.250000 0.054542 0.798271 N\n0.250000 0.554542 0.701729 N\n",
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{
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"updated_at": "2022-09-04T14:37:11.623311Z",
"structure_string": "Rb8 Sb8\n1.0\n0.000000 7.391770 0.021817\n7.200816 0.000000 0.000000\n0.000000 -5.674561 -12.640012\nRb Sb\n8 8\ndirect\n0.740423 0.829861 0.530825 Rb\n0.259577 0.329861 0.969175 Rb\n0.259577 0.170140 0.469175 Rb\n0.740423 0.670140 0.030825 Rb\n0.283044 0.596597 0.667077 Rb\n0.716955 0.096597 0.832923 Rb\n0.716955 0.403404 0.332923 Rb\n0.283044 0.903404 0.167077 Rb\n0.175457 0.829108 0.874091 Sb\n0.824543 0.329108 0.625908 Sb\n0.824543 0.170892 0.125909 Sb\n0.175457 0.670892 0.374091 Sb\n0.174262 0.096021 0.714731 Sb\n0.825738 0.596021 0.785268 Sb\n0.825738 0.903980 0.285269 Sb\n0.174262 0.403979 0.214731 Sb\n",
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{
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"created_at": "2022-09-04T14:37:35.092845Z",
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"structure_string": "Te16 Au8\n1.0\n4.457702 0.000000 0.000000\n0.000000 8.923832 0.000000\n0.000000 0.000000 16.891335\nTe Au\n16 8\ndirect\n0.454590 0.027594 0.380986 Te\n0.916035 0.695472 0.506961 Te\n0.916035 0.304528 0.493039 Te\n0.916035 0.304528 0.006961 Te\n0.916035 0.695472 0.993039 Te\n0.094425 0.370150 0.250000 Te\n0.011908 0.023043 0.750000 Te\n0.011908 0.976957 0.250000 Te\n0.094425 0.629850 0.750000 Te\n0.513426 0.359942 0.870624 Te\n0.513426 0.359942 0.629375 Te\n0.513426 0.640058 0.370624 Te\n0.454590 0.027594 0.119014 Te\n0.454590 0.972406 0.880986 Te\n0.454590 0.972406 0.619014 Te\n0.513426 0.640058 0.129375 Te\n0.960807 0.000000 0.500000 Au\n0.492740 0.332876 0.373942 Au\n0.492740 0.667124 0.626058 Au\n0.492740 0.667124 0.873941 Au\n0.492740 0.332876 0.126058 Au\n0.009273 0.328223 0.750000 Au\n0.009273 0.671777 0.250000 Au\n0.960807 0.000000 0.000000 Au\n",
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{
"id": "jvasp-46041",
"created_at": "2022-09-04T14:38:12.155923Z",
"updated_at": "2022-09-04T14:38:12.155950Z",
"structure_string": "Sr8 Br12 O2\n1.0\n9.631297 -0.000000 -0.000000\n-0.000000 9.631297 -0.000000\n0.000000 0.000000 7.246558\nSr Br O\n8 12 2\ndirect\n0.500000 0.732282 0.845766 Sr\n0.232282 0.000000 0.345766 Sr\n0.767719 0.000000 0.345766 Sr\n0.500000 0.267719 0.845766 Sr\n0.000000 0.232282 0.654234 Sr\n0.732282 0.500000 0.154234 Sr\n0.267719 0.500000 0.154234 Sr\n0.000000 0.767719 0.654234 Sr\n0.701115 0.701115 0.500000 Br\n0.298885 0.701115 0.500000 Br\n0.000000 0.500000 0.878768 Br\n0.000000 0.500000 0.378768 Br\n0.701115 0.298885 0.500000 Br\n0.298885 0.298885 0.500000 Br\n0.500000 0.000000 0.121232 Br\n0.798885 0.201115 0.000000 Br\n0.500000 0.000000 0.621233 Br\n0.798885 0.798885 0.000000 Br\n0.201115 0.798885 0.000000 Br\n0.201115 0.201115 0.000000 Br\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "Zn2 Cu1 Rh1\n1.0\n-8.281555 0.000000 -4.781359\n-8.444729 -0.088035 5.063984\n-5.533928 8.144954 0.022329\nZn Cu Rh\n2 1 1\ndirect\n0.753302 0.000000 0.000000 Zn\n0.246698 0.000000 0.000000 Zn\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Rh\n",
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{
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"structure_string": "Ca10 Sn4 As12\n1.0\n4.166500 0.000000 0.000000\n0.000000 12.043422 0.000000\n0.000000 0.000000 13.412027\nCa Sn As\n10 4 12\ndirect\n0.000000 0.624471 0.744358 Ca\n0.000000 0.375529 0.255642 Ca\n0.000000 0.124471 0.755643 Ca\n0.000000 0.875529 0.244358 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.866139 0.564999 Ca\n0.000000 0.133861 0.435001 Ca\n0.000000 0.366139 0.935001 Ca\n0.000000 0.633860 0.064999 Ca\n0.500000 0.208758 0.109551 Sn\n0.500000 0.291241 0.609551 Sn\n0.500000 0.708758 0.390449 Sn\n0.500000 0.791241 0.890449 Sn\n0.000000 0.620969 0.293536 As\n0.500000 0.834807 0.083946 As\n0.500000 0.165193 0.916054 As\n0.500000 0.334807 0.416054 As\n0.500000 0.665193 0.583947 As\n0.500000 0.571994 0.898395 As\n0.500000 0.428006 0.101605 As\n0.500000 0.071994 0.601605 As\n0.500000 0.928006 0.398395 As\n0.000000 0.120969 0.206464 As\n0.000000 0.379031 0.706464 As\n0.000000 0.879031 0.793536 As\n",
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{
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"updated_at": "2022-09-04T14:38:31.231844Z",
"structure_string": "Ca8 Sn4 S16\n1.0\n6.837899 0.000000 0.000000\n0.000000 7.388111 0.000000\n0.000000 0.000000 13.324179\nCa Sn S\n8 4 16\ndirect\n0.492931 0.897648 0.855655 Ca\n0.992932 0.602352 0.144345 Ca\n0.507069 0.397648 0.644345 Ca\n0.007069 0.102352 0.355655 Ca\n0.507060 0.102350 0.144343 Ca\n0.007060 0.397650 0.855657 Ca\n0.492940 0.602350 0.355657 Ca\n0.992940 0.897650 0.644343 Ca\n-0.000010 -0.000001 -0.000002 Sn\n0.499990 0.500001 0.000002 Sn\n0.000010 0.499999 0.500002 Sn\n0.500010 0.000001 0.499998 Sn\n0.875033 0.542400 0.674873 S\n0.375033 0.957600 0.325127 S\n0.875026 0.957603 0.174874 S\n0.375026 0.542397 0.825126 S\n0.124974 0.457603 0.325126 S\n0.624974 0.042397 0.674874 S\n0.814244 0.694577 0.944902 S\n0.814255 0.805423 0.444901 S\n0.185756 0.194577 0.555098 S\n0.685756 0.305422 0.444902 S\n0.185745 0.305423 0.055099 S\n0.685745 0.194577 0.944901 S\n0.624967 0.457600 0.174873 S\n0.314255 0.694577 0.555099 S\n0.314244 0.805422 0.055098 S\n0.124967 0.042400 0.825127 S\n",
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{
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"structure_string": "Ca8 Sn4 S16\n1.0\n8.619524 -0.000000 0.000000\n0.000000 8.619524 0.000000\n-0.000000 -0.000000 9.064868\nCa Sn S\n8 4 16\ndirect\n0.260647 0.000000 0.250000 Ca\n0.739353 0.000000 0.750000 Ca\n0.000000 0.260647 0.500000 Ca\n0.000000 0.739353 0.000000 Ca\n0.239810 0.239810 0.875000 Ca\n0.760189 0.760189 0.375000 Ca\n0.760189 0.239810 0.125000 Ca\n0.239810 0.760189 0.625000 Ca\n0.500000 0.748874 0.000000 Sn\n0.500000 0.251126 0.500000 Sn\n0.748874 0.500000 0.750000 Sn\n0.251126 0.500000 0.250000 Sn\n0.456926 0.729099 0.276563 S\n0.543073 0.270901 0.776563 S\n0.270901 0.543073 -0.026563 S\n0.729099 0.456926 0.473437 S\n0.543073 0.729099 0.723437 S\n0.456926 0.270901 0.223437 S\n0.733417 0.933775 0.050332 S\n0.933775 0.733417 0.699668 S\n0.066225 0.733417 0.300332 S\n0.933775 0.266583 0.800332 S\n0.266583 0.933775 -0.050332 S\n0.733417 0.066225 0.449668 S\n0.270901 0.456926 0.526563 S\n0.066225 0.266583 0.199668 S\n0.266583 0.066225 0.550332 S\n0.729099 0.543073 0.026563 S\n",
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{
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"created_at": "2022-09-04T14:37:50.913912Z",
"updated_at": "2022-09-04T14:37:50.913928Z",
"structure_string": "I8 Cl8 O8 F8\n1.0\n0.000000 7.517596 0.058837\n7.042502 0.000000 0.000000\n0.000000 -1.070086 -12.730549\nI Cl O F\n8 8 8 8\ndirect\n0.309561 0.397783 0.414282 I\n0.643915 0.457845 0.218162 I\n0.356085 0.542155 0.781838 I\n0.143914 0.042155 0.218162 I\n0.190438 0.897783 0.585718 I\n0.856086 0.957845 0.781838 I\n0.690439 0.602217 0.585718 I\n0.809562 0.102217 0.414282 I\n0.715755 0.874902 0.936022 Cl\n0.539182 0.761188 0.155010 Cl\n0.460818 0.238812 0.844990 Cl\n0.039182 0.738812 0.155010 Cl\n0.784246 0.374902 0.063978 Cl\n0.284245 0.125097 0.063978 Cl\n0.960818 0.261188 0.844990 Cl\n0.215754 0.625097 0.936022 Cl\n0.770598 0.649015 0.722430 O\n0.270598 0.850985 0.722430 O\n0.039757 0.025655 0.395251 O\n0.460242 0.525654 0.604749 O\n0.229402 0.350985 0.277570 O\n0.539758 0.474345 0.395251 O\n0.960243 0.974345 0.604749 O\n0.729402 0.149015 0.277569 O\n0.417317 0.132681 0.424200 F\n0.582683 0.867319 0.575800 F\n0.082683 0.632680 0.575800 F\n0.741372 0.833034 0.392074 F\n0.258628 0.166966 0.607926 F\n0.917317 0.367319 0.424200 F\n0.758628 0.333034 0.607926 F\n0.241372 0.666966 0.392074 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
"I",
"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-I-O",
"density": 3.892427481407194,
"density_atomic": 0.04750974386272852,
"volume": 673.5460433644656,
"volume_molar": 12.675590879630862,
"formula_full": "I8 Cl8 O8 F8",
"formula_reduced": "IClOF",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.3395135312499999,
"spacegroup": 14
}
]
}