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{
"id": "jvasp-57559",
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{
"id": "jvasp-59787",
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"updated_at": "2022-09-04T14:37:27.981835Z",
"structure_string": "Fe12 S12\n1.0\n0.000000 6.545881 0.012386\n5.665324 0.000000 0.000000\n0.000000 -0.167124 -7.981970\nFe S\n12 12\ndirect\n0.540695 0.727634 0.076641 Fe\n0.092418 0.299255 0.563194 Fe\n0.092418 0.200745 0.063194 Fe\n0.907583 0.700745 0.436806 Fe\n0.825571 0.207991 0.787727 Fe\n0.174429 0.707991 0.712272 Fe\n0.907583 0.799254 0.936806 Fe\n0.825571 0.292009 0.287727 Fe\n0.540695 0.772364 0.576641 Fe\n0.459305 0.272365 0.923359 Fe\n0.459305 0.227635 0.423359 Fe\n0.174429 0.792008 0.212272 Fe\n0.871375 0.933757 0.188119 S\n0.128625 0.433757 0.311881 S\n0.242132 0.914591 0.477320 S\n0.757868 0.414591 0.022680 S\n0.757868 0.085409 0.522680 S\n0.407200 0.426319 0.661743 S\n0.592801 0.926318 0.838257 S\n0.592801 0.573680 0.338257 S\n0.407199 0.073681 0.161743 S\n0.871376 0.566242 0.688119 S\n0.242133 0.585408 0.977320 S\n0.128625 0.066242 0.811881 S\n",
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{
"id": "jvasp-13407",
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"updated_at": "2022-09-04T14:37:10.871209Z",
"structure_string": "Rb12 Cu4 O8\n1.0\n0.000000 6.727923 -0.010633\n9.711117 0.000000 0.000000\n0.000000 -3.524336 -8.717089\nRb Cu O\n12 4 8\ndirect\n0.238575 0.709622 0.312260 Rb\n0.245415 0.463997 0.005125 Rb\n0.245415 0.036004 0.505125 Rb\n0.754584 0.536004 0.994875 Rb\n0.734656 0.522363 0.375120 Rb\n0.265343 0.022363 0.124879 Rb\n0.754584 0.963997 0.494875 Rb\n0.734656 0.977637 0.875120 Rb\n0.238575 0.790378 0.812260 Rb\n0.761423 0.290378 0.687740 Rb\n0.761424 0.209622 0.187740 Rb\n0.265342 0.477637 0.624879 Rb\n0.292253 0.320420 0.327241 Cu\n0.707746 0.820420 0.172758 Cu\n0.707745 0.679580 0.672759 Cu\n0.292253 0.179580 0.827241 Cu\n0.512428 0.302015 0.879334 O\n0.067745 0.060550 0.777963 O\n0.932253 0.560551 0.722037 O\n0.932254 0.939450 0.222037 O\n0.067745 0.439450 0.277963 O\n0.487571 0.697985 0.120666 O\n0.512428 0.197985 0.379334 O\n0.487571 0.802016 0.620666 O\n",
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{
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"updated_at": "2022-09-04T14:37:28.798069Z",
"structure_string": "Ti5 Pb5 O14\n1.0\n-4.008047 7.778486 0.002205\n4.002036 3.885538 -4.150419\n-4.005514 0.000845 -4.152194\nTi Pb O\n5 5 14\ndirect\n0.601511 0.296228 0.212176 Ti\n0.405827 0.685217 0.821578 Ti\n0.798657 0.903717 0.604853 Ti\n0.994112 0.511699 0.004009 Ti\n0.190600 0.122894 0.384318 Ti\n0.795527 0.416767 0.627291 Pb\n0.392028 0.207947 0.813232 Pb\n0.201702 0.637722 0.432800 Pb\n0.576879 0.815142 0.245830 Pb\n0.989394 0.015774 0.013870 Pb\n0.110564 0.281733 0.157079 O\n0.413576 0.167319 0.270026 O\n0.813626 0.372011 0.059846 O\n0.608525 0.776697 0.661981 O\n0.115947 0.267399 0.668866 O\n0.211956 0.580597 0.856933 O\n0.912116 0.676669 0.762473 O\n0.515293 0.468658 0.477222 O\n0.510932 0.473306 0.975252 O\n0.712711 0.074993 0.367345 O\n0.306035 0.888721 0.048894 O\n0.711820 0.078106 0.864753 O\n0.908465 0.679471 0.266640 O\n0.014908 0.975808 0.464615 O\n",
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{
"id": "jvasp-56248",
"created_at": "2022-09-04T14:37:06.094888Z",
"updated_at": "2022-09-04T14:37:06.094916Z",
"structure_string": "Dy6 Cu2 Si2 Se14\n1.0\n5.148875 -8.918112 0.000000\n5.148874 8.918113 -0.000000\n-0.000000 0.000000 6.004671\nDy Cu Si Se\n6 2 2 14\ndirect\n0.356490 0.222579 0.240812 Dy\n0.133911 0.356489 0.740812 Dy\n0.222579 0.866089 0.740812 Dy\n0.866089 0.643511 0.240812 Dy\n0.643510 0.777421 0.740812 Dy\n0.777421 0.133911 0.240812 Dy\n0.000000 0.000000 0.691768 Cu\n0.000000 0.000000 0.191768 Cu\n0.333333 0.666667 0.329094 Si\n0.666667 0.333333 0.829094 Si\n0.736837 0.837808 0.209754 Se\n0.837808 0.100973 0.709754 Se\n0.422553 0.521273 0.484619 Se\n0.577447 0.478727 0.984619 Se\n0.098720 0.577447 0.484619 Se\n0.100972 0.263163 0.209754 Se\n0.901280 0.422553 0.984619 Se\n0.263163 0.162192 0.709754 Se\n0.899028 0.736837 0.709754 Se\n0.333333 0.666667 0.950864 Se\n0.521273 0.098720 0.984619 Se\n0.666667 0.333333 0.450864 Se\n0.162192 0.899027 0.209754 Se\n0.478727 0.901280 0.484619 Se\n",
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{
"id": "jvasp-55638",
"created_at": "2022-09-04T14:37:18.106859Z",
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"structure_string": "B8 Cl16\n1.0\n6.144642 -0.000000 0.000000\n0.000000 7.563560 0.000000\n0.000000 0.000000 11.823528\nB Cl\n8 16\ndirect\n0.384695 0.057925 0.515260 B\n0.884694 0.442075 0.484740 B\n0.615305 0.557925 0.984740 B\n0.115305 0.942075 0.015260 B\n0.615305 0.942075 0.484740 B\n0.115305 0.557925 0.515260 B\n0.384695 0.442075 0.015260 B\n0.884694 0.057925 0.984740 B\n0.240049 0.686750 0.409392 Cl\n0.740049 0.813250 0.590608 Cl\n0.240049 0.813250 0.909393 Cl\n0.740049 0.686750 0.090608 Cl\n0.759950 0.313250 0.590608 Cl\n0.259950 0.186750 0.409392 Cl\n0.264979 0.049521 0.648835 Cl\n0.735021 0.950479 0.351165 Cl\n0.735021 0.549521 0.851165 Cl\n0.235021 0.950479 0.148835 Cl\n0.259950 0.313250 0.909393 Cl\n0.235021 0.549521 0.648835 Cl\n0.264979 0.450479 0.148835 Cl\n0.764979 0.049521 0.851165 Cl\n0.764979 0.450479 0.351165 Cl\n0.759950 0.186750 0.090608 Cl\n",
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{
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"updated_at": "2022-09-04T14:37:18.856029Z",
"structure_string": "Te6 O18\n1.0\n6.395689 0.000000 -0.000000\n-3.197845 5.538828 0.000000\n0.000000 -0.000000 10.058910\nTe O\n6 18\ndirect\n0.662817 0.000000 0.498850 Te\n0.662818 0.662818 0.998850 Te\n0.000000 0.337183 0.998850 Te\n0.000001 0.662818 0.498850 Te\n0.337183 0.337183 0.498850 Te\n0.337183 0.000000 0.998850 Te\n0.000000 0.249746 0.169001 O\n0.000001 0.750255 0.669001 O\n0.249746 0.249746 0.669001 O\n0.249746 0.000000 0.169001 O\n0.536568 0.000000 0.337357 O\n0.536569 0.536568 0.837357 O\n0.000000 0.463432 0.837357 O\n0.000000 0.536568 0.337357 O\n0.000000 0.000000 0.431159 O\n0.463432 0.000000 0.837357 O\n0.750255 0.750255 0.169001 O\n0.000000 0.000000 0.931159 O\n0.333334 0.666667 0.043075 O\n0.666667 0.333333 0.543075 O\n0.333334 0.666667 0.543075 O\n0.666667 0.333333 0.043075 O\n0.463432 0.463432 0.337357 O\n0.750254 0.000000 0.669001 O\n",
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{
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"id": "jvasp-42370",
"created_at": "2022-09-04T14:37:28.845296Z",
"updated_at": "2022-09-04T14:37:28.845319Z",
"structure_string": "Fe8 O12 F4\n1.0\n0.000000 -0.000000 -5.780669\n4.603219 4.603219 0.000000\n4.312315 -4.312315 2.890335\nFe O F\n8 12 4\ndirect\n0.500045 0.031707 0.000091 Fe\n0.000045 0.968294 0.000091 Fe\n0.749965 0.500000 0.999932 Fe\n0.249965 0.500000 0.999932 Fe\n0.500033 -0.000000 0.500066 Fe\n0.000033 0.000000 0.500066 Fe\n0.749954 0.531707 0.499908 Fe\n0.249954 0.468293 0.499908 Fe\n0.751763 0.809698 0.503528 O\n0.597875 0.500000 0.695752 O\n0.097875 0.500000 0.695752 O\n0.902213 0.500000 0.304426 O\n0.402213 0.500000 0.304426 O\n0.152123 0.000000 0.804247 O\n0.251763 0.190302 0.503528 O\n0.998235 0.690302 0.996470 O\n0.498235 0.309698 0.996470 O\n0.847786 -0.000000 0.195574 O\n0.347786 -0.000000 0.195574 O\n0.652123 -0.000000 0.804247 O\n0.748247 0.224279 0.496495 F\n0.001753 0.275721 0.003505 F\n0.501753 0.724279 0.003505 F\n0.248246 0.775722 0.496495 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 5.171551686072826,
"density_atomic": 0.10457575997586101,
"volume": 229.49869076294416,
"volume_molar": 5.758639250042339,
"formula_full": "Fe8 O12 F4",
"formula_reduced": "Fe2O3F",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.314663630416667,
"spacegroup": 64
}
]
}