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"results": [
{
"id": "jvasp-107630",
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{
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"structure_string": "Rb2 Sn2 Cl6\n1.0\n6.625748 -0.205987 3.325474\n1.963353 6.331526 3.325474\n-0.288831 -0.205987 7.407827\nRb Sn Cl\n2 2 6\ndirect\n0.261926 0.261926 0.261926 Rb\n0.761926 0.761926 0.761925 Rb\n0.009852 0.009852 0.009852 Sn\n0.509852 0.509852 0.509851 Sn\n0.210439 0.866958 0.679326 Cl\n0.866958 0.679327 0.210438 Cl\n0.679327 0.210438 0.866958 Cl\n0.179327 0.366958 0.710439 Cl\n0.710439 0.179326 0.366958 Cl\n0.366958 0.710439 0.179326 Cl\n",
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{
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{
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"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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{
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"updated_at": "2022-09-04T14:38:33.091373Z",
"structure_string": "Tm4 Mn2 S8\n1.0\n7.140443 -0.359100 -2.304625\n-3.881212 6.004256 -2.304625\n0.207326 0.359100 7.500284\nTm Mn S\n4 2 8\ndirect\n0.018367 0.750000 0.768367 Tm\n0.250000 0.518367 0.268367 Tm\n0.481634 0.250000 0.731633 Tm\n0.750000 0.981634 0.231634 Tm\n0.625000 0.375000 0.250000 Mn\n0.875000 0.125000 0.749999 Mn\n0.036351 0.991596 0.552007 S\n0.984344 0.439590 0.447993 S\n0.463650 0.015656 0.955245 S\n0.008404 0.060410 0.044755 S\n0.491596 0.536351 0.052006 S\n0.560411 0.508404 0.544754 S\n0.515656 0.963650 0.455246 S\n0.939590 0.484345 0.947993 S\n",
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{
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"created_at": "2022-09-04T14:36:43.714585Z",
"updated_at": "2022-09-04T14:36:43.714605Z",
"structure_string": "H16 C18 O2\n1.0\n5.528287 -0.077377 -1.723620\n-1.243341 7.011789 -2.210805\n0.057396 0.023365 8.333612\nH C O\n16 18 2\ndirect\n0.723525 0.563217 0.075177 H\n0.446347 0.859056 0.825319 H\n0.946345 0.859055 0.325319 H\n0.834982 0.556384 0.382060 H\n0.054595 0.858109 0.629539 H\n0.554594 0.858110 0.129539 H\n0.218905 0.405886 0.211403 H\n0.718905 0.405886 0.711404 H\n0.334982 0.556385 0.882060 H\n0.087862 0.098255 0.907567 H\n0.489302 0.302792 0.227673 H\n-0.010699 0.302792 0.727673 H\n0.387564 0.047025 0.523561 H\n0.887565 0.047023 0.023560 H\n0.223525 0.563218 0.575178 H\n0.587860 0.098254 0.407568 H\n0.266357 0.878546 0.245309 C\n0.531506 0.793199 0.727666 C\n0.031505 0.793200 0.227667 C\n0.405755 0.627616 0.586383 C\n0.905753 0.627615 0.086382 C\n0.255474 0.220323 0.365610 C\n0.755474 0.220319 0.865611 C\n0.766358 0.878546 0.745309 C\n0.511865 0.541458 0.458818 C\n0.395288 0.062506 0.397932 C\n0.872171 0.793117 0.618060 C\n0.372170 0.793118 0.118061 C\n0.747859 0.624478 0.477750 C\n0.247858 0.624477 0.977750 C\n0.368599 0.364390 0.300946 C\n0.868602 0.364392 0.800947 C\n0.895289 0.062508 0.897933 C\n0.011865 0.541459 0.958818 C\n0.556643 0.229407 0.890489 O\n0.056641 0.229407 0.390489 O\n",
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{
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"created_at": "2022-09-04T14:38:35.842418Z",
"updated_at": "2022-09-04T14:38:35.842451Z",
"structure_string": "Ru4 O4 F16\n1.0\n0.000000 6.141728 0.022035\n8.418748 0.000000 0.000000\n0.000000 -6.017316 -6.273966\nRu O F\n4 4 16\ndirect\n0.802963 0.819221 0.848522 Ru\n0.802963 0.680779 0.348522 Ru\n0.197038 0.319221 0.651479 Ru\n0.197038 0.180779 0.151479 Ru\n0.181156 0.373818 0.140828 O\n0.818845 0.873818 0.359173 O\n0.181156 0.126182 0.640828 O\n0.818845 0.626182 0.859173 O\n0.396528 0.378161 0.568318 F\n0.396528 0.121839 0.068318 F\n0.169054 0.611118 0.628622 F\n0.008502 0.379613 0.742673 F\n0.169054 0.888882 0.128622 F\n0.557722 0.374148 0.925432 F\n0.830947 0.388882 0.371379 F\n0.442279 0.625853 0.074569 F\n0.442278 0.874148 0.574569 F\n0.603473 0.621839 0.431684 F\n0.991499 0.879613 0.757329 F\n0.603473 0.878161 0.931684 F\n0.557723 0.125852 0.425432 F\n0.830947 0.111118 0.871380 F\n0.991499 0.620387 0.257329 F\n0.008502 0.120387 0.242672 F\n",
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{
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"structure_string": "H10 C16 S2 N2 O2\n1.0\n3.611943 -0.008078 0.133957\n1.006654 8.722844 2.979385\n-0.013755 -0.135482 10.213688\nH C S N O\n10 16 2 2 2\ndirect\n0.217100 0.664234 0.812363 H\n0.243237 0.006173 0.153382 H\n0.676245 0.771200 0.637707 H\n0.676243 0.271200 0.137706 H\n0.693537 0.612387 0.479512 H\n0.243238 0.506173 0.653382 H\n0.593329 0.183383 0.491697 H\n0.593328 0.683383 0.991698 H\n0.217099 0.164234 0.312363 H\n0.693536 0.112388 0.979512 H\n0.477473 0.800424 0.305595 C\n0.333608 0.955499 0.259924 C\n0.333610 0.455500 0.759923 C\n0.317017 0.042763 0.348052 C\n0.317017 0.542763 0.848052 C\n0.454444 0.084504 0.683832 C\n0.454442 0.584504 0.183833 C\n0.477474 0.300425 0.805595 C\n0.580188 0.732113 0.444154 C\n0.452902 0.477507 0.983184 C\n0.580188 0.232114 0.944154 C\n0.569857 0.820779 0.533175 C\n0.569855 0.320779 0.033175 C\n0.572851 0.234234 0.692179 C\n0.572849 0.734234 0.192180 C\n0.452902 0.977507 0.483184 C\n0.264304 0.460461 0.314187 S\n0.264304 0.960461 0.814187 S\n0.505956 0.582427 0.053177 N\n0.505958 0.082427 0.553177 N\n0.741902 0.811817 0.092100 O\n0.741903 0.311817 0.592100 O\n",
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{
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"updated_at": "2022-09-04T14:36:48.908179Z",
"structure_string": "Er2 Ta6 O18\n1.0\n0.000000 5.243703 0.000531\n7.466619 0.000000 0.000000\n0.000000 -0.354942 -8.259326\nEr Ta O\n2 6 18\ndirect\n0.967285 0.250000 0.565504 Er\n0.032715 0.750000 0.434496 Er\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.528792 0.007978 0.302834 Ta\n0.528792 0.492022 0.302834 Ta\n0.471208 0.992022 0.697166 Ta\n0.471208 0.507978 0.697166 Ta\n0.143248 0.067256 0.782624 O\n0.256281 0.454520 0.466335 O\n0.256281 0.045480 0.466335 O\n0.326894 0.750000 0.651867 O\n0.329306 0.440688 0.117860 O\n0.329306 0.059312 0.117860 O\n0.418164 0.750000 0.312084 O\n0.581836 0.250000 0.687917 O\n0.743719 0.545480 0.533666 O\n0.670694 0.940688 0.882140 O\n0.673106 0.250000 0.348134 O\n0.143248 0.432744 0.782624 O\n0.743719 0.954520 0.533666 O\n0.856752 0.567256 0.217376 O\n0.856752 0.932744 0.217376 O\n0.894322 0.250000 0.022995 O\n0.670694 0.559312 0.882140 O\n0.105678 0.750000 0.977006 O\n",
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{
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"structure_string": "Li3 Mn8 O4 F12\n1.0\n2.073771 -2.786980 -5.292411\n8.370393 5.715257 -0.051731\n-0.000000 -3.193355 5.180752\nLi Mn O F\n3 8 4 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.798400 0.421758 0.610079 Li\n0.201600 0.578241 0.389921 Li\n0.500000 -0.000000 0.500000 Mn\n0.500000 -0.000000 0.000000 Mn\n0.255101 0.246842 0.501999 Mn\n0.255101 0.246842 -0.000056 Mn\n0.751219 0.281923 0.016571 Mn\n0.248781 0.718077 0.983429 Mn\n0.744899 0.753157 0.498001 Mn\n0.744899 0.753158 0.000056 Mn\n0.641872 0.887661 0.764766 O\n0.587372 0.868687 0.228030 O\n0.358128 0.112338 0.235234 O\n0.412628 0.131313 0.771970 O\n0.110725 0.865930 0.766142 F\n0.889275 0.134070 0.233858 F\n0.889275 0.134070 0.789488 F\n0.110812 0.361631 0.736221 F\n0.122758 0.378867 0.250813 F\n0.603542 0.372211 0.726255 F\n0.603541 0.372211 0.249497 F\n0.396458 0.627789 0.273744 F\n0.396459 0.627788 0.750503 F\n0.877241 0.621133 0.749187 F\n0.889188 0.638369 0.263779 F\n0.110725 0.865930 0.210512 F\n",
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"created_at": "2022-09-04T14:38:44.377205Z",
"updated_at": "2022-09-04T14:38:44.377220Z",
"structure_string": "Ce4 V4 O16\n1.0\n7.197947 0.000000 0.000000\n-0.000000 5.457949 3.867839\n-0.000000 0.056623 8.271841\nCe V O\n4 4 16\ndirect\n0.345839 0.825753 0.776048 Ce\n0.154162 0.825753 0.276048 Ce\n0.654162 0.174247 0.223952 Ce\n0.845839 0.174246 0.723953 Ce\n0.335248 0.317962 0.798518 V\n0.164752 0.317962 0.298518 V\n0.664753 0.682038 0.201482 V\n0.835248 0.682038 0.701482 V\n0.220734 0.622152 0.112309 O\n0.279266 0.622152 0.612310 O\n0.893515 0.651813 0.514917 O\n0.606485 0.651813 0.014917 O\n0.106485 0.348187 0.485083 O\n0.393515 0.348186 0.985083 O\n0.649847 0.885493 0.611107 O\n0.005132 0.825119 0.753511 O\n0.350154 0.114507 0.388893 O\n0.149847 0.114506 0.888893 O\n0.720734 0.377848 0.387691 O\n0.494868 0.825119 0.253511 O\n0.994869 0.174881 0.246489 O\n0.505132 0.174881 0.746490 O\n0.850154 0.885493 0.111107 O\n0.779266 0.377848 0.887691 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ce",
"V",
"O"
],
"chemical_system": "Ce-O-V",
"density": 5.238593335261449,
"density_atomic": 0.07421348514947036,
"volume": 323.39136144411725,
"volume_molar": 8.114617913268795,
"formula_full": "Ce4 V4 O16",
"formula_reduced": "CeVO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.4683489500000007,
"spacegroup": 14
}
]
}