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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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{
"id": "jvasp-12535",
"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": "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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"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": "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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"updated_at": "2022-09-04T14:38:36.324261Z",
"structure_string": "Hf8 Sc4 Ga12\n1.0\n3.889362 -0.000000 0.249950\n-0.015634 3.834811 0.243277\n-0.005665 -0.008071 30.473395\nHf Sc Ga\n8 4 12\ndirect\n0.732551 0.732550 0.534900 Hf\n0.066149 0.066148 0.867704 Hf\n0.981475 0.481475 0.037051 Hf\n0.314581 0.814580 0.370839 Hf\n0.647980 0.147980 0.704040 Hf\n0.935383 0.935382 0.129235 Hf\n0.267601 0.267601 0.464798 Hf\n0.601187 0.601186 0.797629 Hf\n0.518035 0.018034 0.963931 Sc\n0.399233 0.399233 0.201533 Sc\n0.850685 0.350685 0.298632 Sc\n0.184514 0.684512 0.630976 Sc\n0.222002 0.222001 0.555997 Ga\n0.472668 0.972667 0.054665 Ga\n0.805349 0.305349 0.389304 Ga\n0.139027 0.639026 0.721949 Ga\n0.444485 0.444484 0.111031 Ga\n0.777618 0.777617 0.444767 Ga\n0.111225 0.111225 0.777551 Ga\n0.361114 0.861112 0.277775 Ga\n0.694619 0.194619 0.610762 Ga\n0.028219 0.528218 0.943566 Ga\n0.888751 0.888750 0.222500 Ga\n0.555569 0.555568 0.888866 Ga\n",
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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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"structure_string": "Ba6 Al6 Ga4\n1.0\n5.970415 -0.000000 0.000000\n-2.985207 5.170531 -0.000000\n0.000000 -0.000000 14.728134\nBa Al Ga\n6 6 4\ndirect\n0.333333 0.666667 0.877781 Ba\n0.666667 0.333333 0.377781 Ba\n0.666667 0.333333 0.122219 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.622219 Ba\n0.000000 0.000000 0.500000 Ba\n0.841617 0.683234 0.750000 Al\n0.683234 0.841616 0.250000 Al\n0.841617 0.158383 0.750000 Al\n0.158383 0.841616 0.250000 Al\n0.316766 0.158383 0.750000 Al\n0.158383 0.316766 0.250000 Al\n0.666667 0.333333 0.888209 Ga\n0.333333 0.666667 0.111790 Ga\n0.333333 0.666667 0.388210 Ga\n0.666667 0.333333 0.611790 Ga\n",
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"structure_string": "Ba2 Sr1 I6\n1.0\n8.579717 -0.000000 0.000421\n-4.289858 7.429681 -0.000211\n0.000050 0.000000 7.136588\nBa Sr I\n2 1 6\ndirect\n0.333321 0.666664 0.499997 Ba\n0.666657 0.333336 0.499997 Ba\n0.999989 0.000000 0.999991 Sr\n-0.000005 0.670823 0.763592 I\n-0.000017 0.329166 0.236413 I\n0.329172 0.329177 0.763592 I\n0.670817 0.670834 0.236413 I\n0.329135 0.000000 0.236485 I\n0.670834 0.000000 0.763519 I\n",
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"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0105755555555555,
"spacegroup": 162
}
]
}