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{
"id": "jvasp-35155",
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"structure_string": "K8 P4 O14\n1.0\n2.964555 -5.134758 -0.000000\n2.964555 5.134758 0.000000\n-0.000000 0.000000 14.931807\nK P O\n8 4 14\ndirect\n0.333332 0.666666 0.919503 K\n0.666666 0.333332 0.080497 K\n0.666666 0.333332 0.419503 K\n0.333332 0.666666 0.580497 K\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.333332 0.666666 0.358132 P\n0.666666 0.333332 0.641869 P\n0.333332 0.666666 0.141868 P\n0.666666 0.333332 0.858132 P\n0.809768 0.619536 0.613473 O\n0.619536 0.809768 0.386527 O\n0.190231 0.380462 0.386527 O\n0.190230 0.809768 0.386527 O\n0.380462 0.190231 0.613473 O\n0.809768 0.190230 0.613473 O\n0.190230 0.809768 0.113473 O\n0.809768 0.619536 0.886527 O\n0.809768 0.190230 0.886527 O\n0.619536 0.809768 0.113473 O\n0.190231 0.380462 0.113473 O\n0.333332 0.666666 0.250000 O\n0.380462 0.190231 0.886527 O\n0.666666 0.333332 0.750000 O\n",
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{
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"updated_at": "2022-09-04T14:35:52.459795Z",
"structure_string": "K3 Sc1 I6\n1.0\n7.473072 0.000000 4.314580\n2.491024 7.045680 4.314580\n0.000000 -0.000000 8.629161\nK Sc I\n3 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sc\n0.765674 0.234326 0.234326 I\n0.234325 0.234326 0.765674 I\n0.234325 0.765674 0.765675 I\n0.234325 0.765674 0.234326 I\n0.765674 0.234326 0.765675 I\n0.765674 0.765674 0.234326 I\n",
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{
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"structure_string": "Mn4 P8 O24\n1.0\n6.924766 0.038071 -2.471123\n-3.046161 6.589846 -1.164098\n0.019712 -0.012055 9.927980\nMn P O\n4 8 24\ndirect\n0.500001 0.500001 0.500000 Mn\n0.500000 -0.000000 0.000000 Mn\n0.294392 0.544392 0.750000 Mn\n0.705609 0.455609 0.250000 Mn\n0.768192 0.220190 0.520173 P\n0.799984 0.751983 0.020173 P\n0.231809 0.779812 0.479827 P\n0.200017 0.248019 0.979828 P\n0.498394 0.810224 0.300898 P\n0.990675 0.802505 0.800898 P\n0.501607 0.189777 0.699102 P\n0.009326 0.197496 0.199102 P\n0.470893 0.380457 0.683587 O\n0.242436 0.413026 0.910997 O\n0.002027 0.331438 0.589003 O\n0.384693 0.214063 0.080612 O\n0.633451 0.304080 0.419388 O\n0.615308 0.785938 0.919388 O\n0.366550 0.695921 0.580613 O\n0.803131 0.212694 0.183587 O\n0.529108 0.619544 0.316414 O\n0.196870 0.787307 0.816414 O\n0.193157 0.298561 0.346992 O\n0.938410 0.720218 0.930732 O\n0.806844 0.701440 0.653009 O\n0.548431 0.153835 0.846992 O\n0.061591 0.279783 0.069268 O\n0.710515 0.992323 0.430732 O\n0.997974 0.668563 0.410998 O\n0.289486 0.007678 0.569269 O\n0.966618 0.962466 0.150985 O\n0.311483 0.815633 0.349016 O\n0.033383 0.037535 0.849016 O\n0.688518 0.184369 0.650985 O\n0.451570 0.846166 0.153009 O\n0.757565 0.586975 0.089003 O\n",
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{
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"structure_string": "Ca4 Ta8 O24\n1.0\n5.385152 0.000000 0.000000\n0.000000 7.549823 0.000000\n0.000000 0.000000 11.171329\nCa Ta O\n4 8 24\ndirect\n0.541578 0.250000 0.042006 Ca\n0.458421 0.750000 0.957994 Ca\n0.958421 0.250000 0.542006 Ca\n0.041579 0.750000 0.457994 Ca\n0.538945 0.494264 0.358841 Ta\n0.461055 0.505736 0.641159 Ta\n0.461055 0.994264 0.641159 Ta\n0.961054 0.005736 0.858841 Ta\n0.038945 0.994264 0.141159 Ta\n0.538945 0.005736 0.358841 Ta\n0.038945 0.505736 0.141159 Ta\n0.961054 0.494264 0.858841 Ta\n0.770355 0.541954 0.024422 O\n0.872582 0.562280 0.288229 O\n0.372582 0.437720 0.211771 O\n0.127418 0.062280 0.711771 O\n0.627418 0.937720 0.788229 O\n0.270355 0.458045 0.475578 O\n0.667061 0.250000 0.378365 O\n0.729645 0.541954 0.524422 O\n0.167061 0.750000 0.121635 O\n0.332938 0.750000 0.621635 O\n0.832938 0.250000 0.878365 O\n0.446821 0.750000 0.354825 O\n0.946821 0.250000 0.145175 O\n0.553179 0.250000 0.645175 O\n0.229645 0.041954 0.975578 O\n0.053179 0.750000 0.854825 O\n0.627418 0.562280 0.788229 O\n0.872582 0.937720 0.288229 O\n0.372582 0.062280 0.211771 O\n0.770355 0.958045 0.024422 O\n0.270355 0.041954 0.475578 O\n0.229645 0.458045 0.975578 O\n0.127418 0.437720 0.711771 O\n0.729645 0.958045 0.524422 O\n",
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{
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"created_at": "2022-09-04T14:38:10.946337Z",
"updated_at": "2022-09-04T14:38:10.946367Z",
"structure_string": "K4 Zn2 Br8\n1.0\n0.000000 7.238563 -0.047501\n7.365834 0.000000 0.000000\n0.000000 -2.908304 -8.498867\nK Zn Br\n4 2 8\ndirect\n0.230612 0.750000 0.429380 K\n0.769388 0.250000 0.570620 K\n0.283072 0.750000 0.948663 K\n0.716928 0.250000 0.051337 K\n0.718092 0.750000 0.796728 Zn\n0.281908 0.250000 0.203272 Zn\n0.899851 0.750000 0.075590 Br\n0.100149 0.250000 0.924410 Br\n0.916857 0.750000 0.624831 Br\n0.083143 0.250000 0.375169 Br\n0.493440 0.005715 0.736570 Br\n0.506561 0.505715 0.263430 Br\n0.506561 0.994284 0.263430 Br\n0.493440 0.494284 0.736570 Br\n",
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{
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"structure_string": "Mg4 V4 Bi4 O20\n1.0\n0.000000 5.347766 0.010877\n11.652273 0.000000 0.000000\n0.000000 -3.078973 -7.294375\nMg V Bi O\n4 4 4 20\ndirect\n0.551926 0.078677 0.176164 Mg\n0.448076 0.921323 0.823836 Mg\n0.448075 0.578677 0.323836 Mg\n0.551926 0.421323 0.676164 Mg\n0.190596 0.350950 0.972582 V\n0.809405 0.649050 0.027418 V\n0.809406 0.850950 0.527418 V\n0.190595 0.149050 0.472582 V\n0.932999 0.402928 0.320985 Bi\n0.067003 0.597072 0.679015 Bi\n0.067002 0.902928 0.179015 Bi\n0.932999 0.097072 0.820985 Bi\n0.329931 0.285881 0.516210 O\n0.700546 0.930512 0.673536 O\n0.849070 0.175327 0.366252 O\n0.760464 0.027347 0.015963 O\n0.239538 0.972653 0.984037 O\n0.329931 0.214119 0.016209 O\n0.744654 0.572351 0.826538 O\n0.255348 0.072351 0.673463 O\n0.255348 0.427649 0.173462 O\n0.760464 0.472653 0.515963 O\n0.700545 0.569488 0.173536 O\n0.299456 0.430512 0.826464 O\n0.670070 0.785881 0.983791 O\n0.670070 0.714119 0.483791 O\n0.849070 0.324672 0.866253 O\n0.150931 0.824672 0.633748 O\n0.299456 0.069488 0.326464 O\n0.744653 0.927649 0.326538 O\n0.239537 0.527347 0.484037 O\n0.150931 0.675327 0.133747 O\n",
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"structure_string": "K4 V2 Ag2 Se8\n1.0\n5.784994 0.000000 1.495648\n2.892497 6.628176 0.747824\n0.023245 0.000000 11.845759\nK V Ag Se\n4 2 2 8\ndirect\n0.942084 0.750001 0.115831 K\n0.307915 0.750001 0.384169 K\n0.057914 0.250000 0.884169 K\n0.692084 0.250000 0.615831 K\n0.124999 0.750000 0.750000 V\n0.874999 0.250000 0.250000 V\n0.624999 0.750000 0.750000 Ag\n0.375000 0.250000 0.250000 Ag\n0.248398 0.039816 0.129705 Se\n0.378102 0.539817 0.870295 Se\n0.621897 0.460184 0.129705 Se\n0.917918 0.460184 0.370295 Se\n0.711785 0.039816 0.370295 Se\n0.082080 0.539817 0.629705 Se\n0.751601 0.960184 0.870295 Se\n0.288214 0.960184 0.629705 Se\n",
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{
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"updated_at": "2022-09-04T14:38:31.604930Z",
"structure_string": "K2 Dy4 Cu4 Se9\n1.0\n-0.000043 4.106605 -0.000015\n7.115342 -2.053378 0.019682\n-1.677556 -2.053229 -15.537343\nK Dy Cu Se\n2 4 4 9\ndirect\n0.234429 0.200403 0.268586 K\n0.765571 0.799598 0.731414 K\n0.872017 0.639740 0.104385 Dy\n0.098506 0.753194 0.443831 Dy\n0.901494 0.246805 0.556168 Dy\n0.127982 0.360259 0.895615 Dy\n0.490205 0.252051 0.727878 Cu\n0.396918 0.821494 0.971812 Cu\n0.603082 0.178505 0.028188 Cu\n0.509795 0.747949 0.272121 Cu\n0.475769 0.083322 0.868163 Se\n0.213116 0.349257 0.077258 Se\n0.524231 0.916676 0.131836 Se\n0.918198 0.559137 0.277596 Se\n0.697650 0.999565 0.395726 Se\n0.500000 0.500000 0.500000 Se\n0.302350 0.000434 0.604273 Se\n0.081803 0.440863 0.722405 Se\n0.786883 0.650741 0.922742 Se\n",
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"structure_string": "Sr6 Si6 O18\n1.0\n6.778771 0.000410 2.276118\n2.987896 6.084753 2.276118\n-0.020733 -0.012918 10.990346\nSr Si O\n6 6 18\ndirect\n0.327945 0.845136 0.500899 Sr\n0.672056 0.154864 0.499102 Sr\n0.845136 0.327944 0.000899 Sr\n0.500000 0.000000 0.000000 Sr\n0.000001 0.500000 0.500000 Sr\n0.154865 0.672056 0.999102 Sr\n0.581885 0.667904 0.753871 Si\n0.332096 0.418116 0.746130 Si\n0.418117 0.332095 0.246130 Si\n0.667905 0.581883 0.253871 Si\n0.833787 0.166213 0.750000 Si\n0.166214 0.833786 0.250000 Si\n0.181623 0.371680 0.884823 O\n0.628320 0.818377 0.615178 O\n0.719445 0.534713 0.396005 O\n0.632982 0.367018 0.250000 O\n0.534714 0.719444 0.896005 O\n0.371681 0.181622 0.384823 O\n0.818378 0.628319 0.115177 O\n0.797948 0.417151 0.751722 O\n0.582849 0.202052 0.748279 O\n0.202053 0.582849 0.248279 O\n0.417152 0.797947 0.251722 O\n0.983500 0.111345 0.610224 O\n0.888655 0.016500 0.889777 O\n0.016501 0.888654 0.389777 O\n0.111346 0.983500 0.110224 O\n0.367019 0.632982 0.750000 O\n0.280556 0.465286 0.603995 O\n0.465287 0.280555 0.103995 O\n",
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"id": "jvasp-22920",
"created_at": "2022-09-04T14:37:31.286783Z",
"updated_at": "2022-09-04T14:37:31.286793Z",
"structure_string": "Ho8 Si12 Rh4\n1.0\n4.088125 -7.080840 -0.000000\n4.088125 7.080840 -0.000000\n-0.000000 -0.000000 7.836644\nHo Si Rh\n8 12 4\ndirect\n0.491570 0.508429 0.750000 Ho\n0.016860 0.508429 0.750000 Ho\n0.508429 0.016860 0.250000 Ho\n0.508429 0.491570 0.250000 Ho\n0.983139 0.491569 0.250000 Ho\n0.491569 0.983139 0.750000 Ho\n0.000000 0.000000 0.250000 Ho\n0.000000 0.000000 0.750000 Ho\n0.333874 0.166937 0.999811 Si\n0.666125 0.833062 0.499811 Si\n0.166937 0.833062 0.499811 Si\n0.833062 0.166937 0.999811 Si\n0.833062 0.666125 0.999811 Si\n0.166937 0.333874 0.000189 Si\n0.166937 0.833062 0.000189 Si\n0.166937 0.333874 0.499811 Si\n0.833062 0.166937 0.500188 Si\n0.833062 0.666125 0.500188 Si\n0.333874 0.166937 0.500188 Si\n0.666125 0.833062 0.000189 Si\n0.333332 0.666666 0.467334 Rh\n0.666666 0.333332 0.967333 Rh\n0.333332 0.666666 0.032666 Rh\n0.666666 0.333332 0.532666 Rh\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ho",
"Si",
"Rh"
],
"chemical_system": "Ho-Rh-Si",
"density": 7.569193159486888,
"density_atomic": 0.05289835663112733,
"volume": 453.7002948382242,
"volume_molar": 11.38436265987203,
"formula_full": "Ho8 Si12 Rh4",
"formula_reduced": "Ho2Si3Rh",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.6412149888888887,
"spacegroup": 194
}
]
}