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{
"id": "jvasp-97982",
"created_at": "2022-09-04T14:36:19.516454Z",
"updated_at": "2022-09-04T14:36:19.516481Z",
"structure_string": "Ba8 Cd8 Sn8 S32\n1.0\n12.296289 0.017513 -3.431725\n-7.041403 10.080559 -3.431725\n-0.006221 -0.011954 12.849590\nBa Cd Sn S\n8 8 8 32\ndirect\n0.998622 0.998622 0.000001 Ba\n0.245033 0.242817 0.495044 Ba\n0.747773 0.749989 0.504957 Ba\n0.992817 0.495033 0.995044 Ba\n0.748622 0.248622 0.500000 Ba\n0.244700 0.744700 0.500000 Ba\n0.494700 0.494700 0.000000 Ba\n0.499989 0.997773 0.004957 Ba\n0.329707 0.978731 0.249516 Cd\n0.830192 0.979215 0.250485 Cd\n0.728731 0.579707 0.749516 Cd\n0.729215 0.080192 0.750485 Cd\n0.261189 0.485809 0.248329 Cd\n0.237481 0.012860 0.751672 Cd\n0.762860 0.487481 0.251672 Cd\n0.235810 0.511189 0.748329 Cd\n0.487056 0.763246 0.250972 Sn\n0.512275 0.236085 0.749029 Sn\n0.016634 0.652398 0.750296 Sn\n0.402398 0.266633 0.250295 Sn\n0.016338 0.152103 0.749705 Sn\n0.513247 0.737056 0.750972 Sn\n0.902103 0.266338 0.249705 Sn\n0.986085 0.762275 0.249030 Sn\n0.294819 0.052565 0.077493 S\n0.967326 0.225072 0.422507 S\n0.802565 0.544819 0.577494 S\n0.975072 0.217326 0.922507 S\n0.465233 0.222713 0.421889 S\n0.302015 0.041786 0.579078 S\n0.800824 0.043344 0.578111 S\n0.972714 0.715233 0.921890 S\n0.793344 0.050824 0.078111 S\n0.476559 0.215065 0.921638 S\n0.293427 0.554922 0.078363 S\n0.965065 0.726559 0.421638 S\n0.304922 0.543427 0.578363 S\n0.180126 0.765979 0.248500 S\n0.517479 0.931626 0.751501 S\n0.515979 0.430125 0.748500 S\n0.681626 0.767479 0.251501 S\n0.472938 0.712709 0.920923 S\n0.212848 0.273071 0.248572 S\n0.023072 0.462848 0.748573 S\n0.714275 0.274499 0.251428 S\n0.047091 0.468394 0.246998 S\n0.221397 0.800093 0.753003 S\n0.218394 0.297091 0.746998 S\n0.550093 0.471396 0.253003 S\n0.028978 0.965184 0.246840 S\n0.718344 0.782138 0.753161 S\n0.715184 0.278977 0.746840 S\n0.532138 0.968344 0.253161 S\n0.462709 0.722937 0.420923 S\n0.024500 0.964276 0.751428 S\n0.791786 0.552015 0.079078 S\n",
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{
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"updated_at": "2022-09-04T14:35:41.570954Z",
"structure_string": "Er6 Fe2 Si6\n1.0\n4.071110 0.000000 0.670524\n2.007176 5.187230 0.507568\n0.006074 -0.044655 12.657327\nEr Fe Si\n6 2 6\ndirect\n0.748736 0.732111 0.770417 Er\n0.251264 0.267890 0.229583 Er\n0.523761 0.332192 0.620286 Er\n0.476239 0.667809 0.379714 Er\n0.399152 0.282652 0.919044 Er\n0.600848 0.717349 0.080956 Er\n0.753060 0.078505 0.415375 Fe\n0.246940 0.921496 0.584625 Fe\n0.144793 0.254408 0.456005 Si\n0.855206 0.745593 0.543995 Si\n0.115566 0.844127 0.924741 Si\n0.884433 0.155875 0.075259 Si\n0.054279 0.133744 0.757697 Si\n0.945721 0.866257 0.242303 Si\n",
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{
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"created_at": "2022-09-04T14:35:41.481661Z",
"updated_at": "2022-09-04T14:35:41.481690Z",
"structure_string": "Tb2 Ta2 O8\n1.0\n5.157078 0.002000 0.000000\n-0.619572 5.315460 0.000000\n0.000000 0.000000 5.483903\nTb Ta O\n2 2 8\ndirect\n0.000000 0.750000 0.764879 Tb\n0.000000 0.250000 0.235121 Tb\n0.500000 0.250000 0.694580 Ta\n0.500000 0.750000 0.305420 Ta\n0.732248 0.008798 0.561841 O\n0.267752 0.491202 0.561841 O\n0.267753 0.991202 0.438159 O\n0.732248 0.508798 0.438159 O\n0.251238 0.600303 0.082028 O\n0.748763 0.899696 0.082028 O\n0.748762 0.399696 0.917972 O\n0.251238 0.100303 0.917972 O\n",
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"created_at": "2022-09-04T14:35:42.906570Z",
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"structure_string": "Sn2 Hg2 O6\n1.0\n4.915635 -0.011787 2.955028\n1.665748 4.624812 2.955028\n-0.016816 -0.011787 5.735448\nSn Hg O\n2 2 6\ndirect\n0.500000 0.499999 0.500001 Sn\n0.000000 0.000000 0.000000 Sn\n0.749999 0.749999 0.750002 Hg\n0.250000 0.250000 0.250001 Hg\n0.146658 0.749999 0.353343 O\n0.750000 0.353341 0.146659 O\n0.353341 0.146657 0.750001 O\n0.853341 0.249999 0.646660 O\n0.646658 0.853341 0.250001 O\n0.250000 0.646657 0.853343 O\n",
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{
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"created_at": "2022-09-04T14:35:47.939314Z",
"updated_at": "2022-09-04T14:35:47.939345Z",
"structure_string": "Ho1 Mn12\n1.0\n4.238880 0.000000 1.660254\n2.119440 5.825524 0.830127\n-0.005110 0.000000 6.254426\nHo Mn\n1 12\ndirect\n0.000000 0.000000 0.000000 Ho\n0.725820 0.774179 0.774180 Mn\n0.500000 -0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 -0.000000 Mn\n0.000000 -0.000000 0.500000 Mn\n0.364431 0.635569 0.635569 Mn\n0.000000 0.364431 0.635570 Mn\n0.000000 0.635569 0.364432 Mn\n0.635569 0.364431 0.364431 Mn\n0.274180 0.225820 0.225820 Mn\n0.500000 0.774179 0.225820 Mn\n0.500000 0.225820 0.774180 Mn\n",
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{
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"created_at": "2022-09-04T14:37:34.082839Z",
"updated_at": "2022-09-04T14:37:34.082863Z",
"structure_string": "Ca4 Sn4 O8\n1.0\n3.221909 0.046865 -0.268941\n1.489733 8.438521 -0.104295\n0.781796 1.550016 9.433000\nCa Sn O\n4 4 8\ndirect\n0.791818 0.930421 0.686743 Ca\n0.212330 0.089660 0.285043 Ca\n0.167047 0.179907 0.918325 Ca\n0.837104 0.840173 0.053463 Ca\n0.406942 0.700277 0.420566 Sn\n0.465564 0.581234 0.825606 Sn\n0.538586 0.438856 0.146199 Sn\n0.597213 0.319810 0.551233 Sn\n0.619790 0.274899 0.336418 O\n0.416913 0.679826 0.191415 O\n0.587237 0.340265 0.780387 O\n0.384373 0.745179 0.635385 O\n0.820494 0.873661 0.381297 O\n0.297987 0.919215 0.877652 O\n0.183664 0.146424 0.590514 O\n0.706165 0.100865 0.094137 O\n",
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"structure_string": "Ba2 Y1 Sb1 O6\n1.0\n5.721782 0.000000 3.303472\n1.907261 5.394547 3.303472\n0.000000 0.000000 6.606944\nBa Y Sb O\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.499999 Sb\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n-0.000000 0.500000 0.499999 O\n0.500000 0.500000 -0.000000 O\n0.500000 0.000000 -0.000000 O\n0.000000 0.000000 0.500000 O\n",
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"created_at": "2022-09-04T14:38:14.704549Z",
"updated_at": "2022-09-04T14:38:14.704571Z",
"structure_string": "Ba6 Mg2 Sb4 O18\n1.0\n5.899425 -0.000000 0.000000\n-2.949713 5.109052 -0.000000\n-0.000000 -0.000000 14.578408\nBa Mg Sb O\n6 2 4 18\ndirect\n0.000000 0.000000 0.250000 Ba\n0.333334 0.666666 0.910867 Ba\n0.666667 0.333333 0.410867 Ba\n0.666667 0.333333 0.089133 Ba\n0.333334 0.666666 0.589133 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.333334 0.666666 0.349156 Sb\n0.666667 0.333333 0.849156 Sb\n0.333334 0.666666 0.150844 Sb\n0.666667 0.333333 0.650844 Sb\n0.517015 0.034029 0.750000 O\n0.482986 0.517014 0.250000 O\n0.034029 0.517014 0.250000 O\n0.168081 0.831919 0.083277 O\n0.482986 0.965971 0.250000 O\n0.168081 0.336162 0.416723 O\n0.831920 0.168081 0.916723 O\n0.336162 0.168081 0.916723 O\n0.663839 0.831919 0.416723 O\n0.168081 0.831919 0.416723 O\n0.831920 0.663838 0.583277 O\n0.831920 0.168081 0.583277 O\n0.831920 0.663838 0.916723 O\n0.336162 0.168081 0.583277 O\n0.663839 0.831919 0.083277 O\n0.168081 0.336162 0.083277 O\n0.517015 0.482986 0.750000 O\n0.965972 0.482986 0.750000 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Sb",
"O"
],
"chemical_system": "Ba-Mg-O-Sb",
"density": 6.2264583783948435,
"density_atomic": 0.06827491167874808,
"volume": 439.40005577975865,
"volume_molar": 8.820429952858527,
"formula_full": "Ba6 Mg2 Sb4 O18",
"formula_reduced": "Ba3MgSb2O9",
"formula_anonymous": "AB2C3D9",
"energy_above_hull": 1.764627377333333,
"spacegroup": 194
}
]
}