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{
"id": "jvasp-29648",
"created_at": "2022-09-04T14:38:12.912373Z",
"updated_at": "2022-09-04T14:38:12.912407Z",
"structure_string": "Cd6 I12\n1.0\n4.286538 0.000000 -0.000000\n-2.143269 3.712251 -0.000000\n-0.000000 0.000000 41.267601\nCd I\n6 12\ndirect\n0.333333 0.666667 0.874962 Cd\n0.333333 0.666667 0.708356 Cd\n0.666667 0.333333 0.041678 Cd\n0.333333 0.666667 0.374968 Cd\n0.333333 0.666667 0.541665 Cd\n0.666667 0.333333 0.208308 Cd\n-0.000000 -0.000000 0.832946 I\n0.666667 0.333333 0.750363 I\n0.666667 0.333333 0.583679 I\n0.000000 0.000000 -0.000359 I\n0.666667 0.333333 0.416971 I\n-0.000000 -0.000000 0.666335 I\n-0.000000 -0.000000 0.332935 I\n0.333333 0.666667 0.250312 I\n-0.000000 -0.000000 0.166289 I\n0.333333 0.666667 0.083678 I\n0.666667 0.333333 0.916969 I\n-0.000000 -0.000000 0.499645 I\n",
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{
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"structure_string": "Nd6 Si4 S16 Br2\n1.0\n7.720234 0.000000 0.000000\n-3.860117 7.781208 -1.077487\n0.000000 -0.040573 10.936870\nNd Si S Br\n6 4 16 2\ndirect\n0.316867 0.391602 0.183116 Nd\n0.074733 0.391602 0.683116 Nd\n0.925266 0.608399 0.316883 Nd\n0.384802 0.000000 0.750000 Nd\n0.683132 0.608399 0.816883 Nd\n0.615198 0.000000 0.250000 Nd\n0.624578 0.318505 0.527471 Si\n0.306074 0.681496 0.972528 Si\n0.693926 0.318505 0.027471 Si\n0.375422 0.681496 0.472528 Si\n0.743168 0.294427 0.836437 S\n0.256832 0.705573 0.163562 S\n0.855110 0.568766 0.585002 S\n0.104625 0.709941 0.856649 S\n0.405663 0.130982 0.042967 S\n0.713655 0.568765 0.085002 S\n0.144890 0.431235 0.414998 S\n0.551258 0.294427 0.336437 S\n0.274682 0.869019 0.457033 S\n0.448741 0.705574 0.663562 S\n0.286345 0.431235 0.914998 S\n0.725317 0.130982 0.542967 S\n0.605315 0.709941 0.356648 S\n0.594337 0.869019 0.957033 S\n0.895374 0.290060 0.143351 S\n0.394685 0.290060 0.643351 S\n0.990226 0.000000 0.750000 Br\n0.009774 0.000000 0.250000 Br\n",
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{
"id": "jvasp-29538",
"created_at": "2022-09-04T14:38:00.137799Z",
"updated_at": "2022-09-04T14:38:00.137827Z",
"structure_string": "Cd6 I12\n1.0\n4.285877 -0.000000 0.000000\n-2.142938 3.711679 0.000000\n0.000000 -0.000000 41.278674\nCd I\n6 12\ndirect\n0.000000 0.000000 0.541676 Cd\n0.333333 0.666667 0.375001 Cd\n0.666667 0.333333 0.041664 Cd\n0.000000 0.000000 0.708342 Cd\n0.000000 0.000000 0.208346 Cd\n0.000000 0.000000 0.874971 Cd\n0.666667 0.333333 0.832970 I\n-0.000000 -0.000000 -0.000336 I\n0.333333 0.666667 0.917001 I\n0.666667 0.333333 0.332973 I\n0.333333 0.666667 0.750356 I\n0.666667 0.333333 0.666327 I\n0.000000 0.000000 0.417000 I\n0.666667 0.333333 0.499645 I\n0.666667 0.333333 0.166338 I\n0.333333 0.666667 0.083694 I\n0.333333 0.666667 0.583679 I\n0.333333 0.666667 0.250354 I\n",
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{
"id": "jvasp-29637",
"created_at": "2022-09-04T14:37:13.536372Z",
"updated_at": "2022-09-04T14:37:13.536391Z",
"structure_string": "Cd6 I12\n1.0\n4.285893 0.000000 0.000000\n-2.142947 3.711693 0.000000\n0.000000 0.000000 41.277824\nCd I\n6 12\ndirect\n0.666666 0.333333 0.041655 Cd\n0.666666 0.333333 0.375012 Cd\n0.000000 0.000000 0.708354 Cd\n0.666666 0.333333 0.541636 Cd\n0.000000 0.000000 0.208317 Cd\n0.000000 0.000000 0.874955 Cd\n0.333332 0.666666 0.250353 I\n0.666666 0.333333 0.832962 I\n0.000000 0.000000 -0.000338 I\n0.000000 0.000000 0.333008 I\n0.333332 0.666666 0.916993 I\n0.666666 0.333333 0.666351 I\n0.333332 0.666666 0.583675 I\n0.000000 0.000000 0.499641 I\n0.333332 0.666666 0.417034 I\n0.333332 0.666666 0.083693 I\n0.333332 0.666666 0.750375 I\n0.666666 0.333333 0.166326 I\n",
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{
"id": "jvasp-29536",
"created_at": "2022-09-04T14:37:54.115296Z",
"updated_at": "2022-09-04T14:37:54.115312Z",
"structure_string": "Cd6 I12\n1.0\n4.285873 0.000000 0.000000\n-2.142937 3.711676 -0.000000\n0.000000 -0.000000 41.277729\nCd I\n6 12\ndirect\n0.666666 0.333333 0.041665 Cd\n0.333333 0.666668 0.208351 Cd\n0.333333 0.666668 0.541686 Cd\n0.333333 0.666668 0.708356 Cd\n-0.000000 0.000000 0.374972 Cd\n0.333333 0.666668 0.874970 Cd\n-0.000000 0.000000 0.666342 I\n0.666666 0.333333 0.250368 I\n0.666666 0.333333 0.916979 I\n0.000000 -0.000000 -0.000365 I\n0.666666 0.333333 0.417001 I\n0.333333 0.666668 0.332974 I\n-0.000000 0.000000 0.832958 I\n-0.000000 0.000000 0.499675 I\n0.333333 0.666668 0.083667 I\n-0.000000 0.000000 0.166334 I\n0.666666 0.333333 0.583701 I\n0.666666 0.333333 0.750368 I\n",
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{
"id": "jvasp-29534",
"created_at": "2022-09-04T14:38:04.967930Z",
"updated_at": "2022-09-04T14:38:04.967940Z",
"structure_string": "Cd6 I12\n1.0\n4.285839 -0.000000 -0.000000\n-2.142920 3.711646 0.000000\n0.000000 0.000000 41.278211\nCd I\n6 12\ndirect\n0.666667 0.333333 0.708366 Cd\n0.333333 0.666668 0.875023 Cd\n0.333333 0.666668 0.541657 Cd\n0.333333 0.666668 0.041637 Cd\n0.333333 0.666668 0.374997 Cd\n-0.000000 -0.000000 0.208321 Cd\n0.666667 0.333333 0.083667 I\n0.333333 0.666668 0.166322 I\n-0.000000 -0.000000 0.666336 I\n0.666667 0.333333 0.250349 I\n0.666667 0.333333 0.917024 I\n-0.000000 -0.000000 0.332988 I\n0.666667 0.333333 0.417010 I\n0.333333 0.666668 0.750365 I\n0.666667 0.333333 0.583668 I\n-0.000000 -0.000000 0.832994 I\n0.000000 0.000000 -0.000365 I\n-0.000000 -0.000000 0.499644 I\n",
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"spacegroup": 164
},
{
"id": "jvasp-29645",
"created_at": "2022-09-04T14:38:31.104435Z",
"updated_at": "2022-09-04T14:38:31.104464Z",
"structure_string": "Cd6 I12\n1.0\n4.286256 -0.000000 0.000000\n-2.143128 3.712007 0.000000\n-0.000000 -0.000000 41.269869\nCd I\n6 12\ndirect\n0.333333 0.666668 0.708342 Cd\n0.666668 0.333333 0.041682 Cd\n0.333333 0.666668 0.874978 Cd\n0.333333 0.666668 0.208361 Cd\n0.333333 0.666668 0.541648 Cd\n0.333333 0.666668 0.374925 Cd\n0.000000 0.000000 0.832959 I\n0.666668 0.333333 0.250358 I\n0.666668 0.333333 0.583664 I\n-0.000000 -0.000000 -0.000355 I\n0.666668 0.333333 0.416939 I\n0.000000 0.000000 0.666320 I\n0.000000 0.000000 0.332908 I\n0.000000 0.000000 0.499625 I\n0.000000 0.000000 0.166325 I\n0.333333 0.666668 0.083682 I\n0.666668 0.333333 0.916987 I\n0.666668 0.333333 0.750353 I\n",
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},
{
"id": "jvasp-54978",
"created_at": "2022-09-04T14:38:33.774269Z",
"updated_at": "2022-09-04T14:38:33.774293Z",
"structure_string": "Hf2 Hg6 Se4 Cl12\n1.0\n0.000000 6.556374 0.070696\n7.538148 0.000000 0.000000\n0.000000 -0.548010 -13.291201\nHf Hg Se Cl\n2 6 4 12\ndirect\n0.500000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Hf\n0.997767 0.304820 0.264741 Hg\n-0.000000 0.000000 0.500000 Hg\n0.002233 0.804820 0.235259 Hg\n0.002233 0.695181 0.735258 Hg\n0.997767 0.195180 0.764741 Hg\n0.000000 0.500000 0.000000 Hg\n0.194236 0.537920 0.170507 Se\n0.805763 0.462081 0.829493 Se\n0.194236 0.962081 0.670507 Se\n0.805763 0.037920 0.329493 Se\n0.176504 0.859982 0.942342 Cl\n0.823495 0.140018 0.057657 Cl\n0.176504 0.640018 0.442342 Cl\n0.372292 0.285474 0.932540 Cl\n0.372292 0.214526 0.432540 Cl\n0.641696 0.561398 0.335871 Cl\n0.641696 0.938602 0.835871 Cl\n0.358303 0.438602 0.664128 Cl\n0.627707 0.714526 0.067460 Cl\n0.823495 0.359982 0.557657 Cl\n0.358303 0.061398 0.164128 Cl\n0.627707 0.785475 0.567459 Cl\n",
"nsites": 24,
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],
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{
"id": "jvasp-25611",
"created_at": "2022-09-04T14:37:42.642926Z",
"updated_at": "2022-09-04T14:37:42.642948Z",
"structure_string": "K2 Ba8 Sb6 O2\n1.0\n8.032492 -0.000000 -3.771501\n-1.770836 7.834862 -3.771501\n-0.002652 -0.003320 10.433845\nK Ba Sb O\n2 8 6 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 -0.000000 K\n0.186207 0.006163 0.692370 Ba\n0.006163 0.506163 0.692370 Ba\n0.686207 0.186207 0.692370 Ba\n0.313793 0.813793 0.307630 Ba\n0.993837 0.493837 0.307630 Ba\n0.813792 0.993837 0.307630 Ba\n0.493837 0.313793 0.307630 Ba\n0.506163 0.686207 0.692369 Ba\n0.117075 0.382925 -0.000000 Sb\n0.750000 0.750000 0.500000 Sb\n0.382924 0.882924 -0.000000 Sb\n0.617075 0.117075 -0.000000 Sb\n0.882924 0.617075 -0.000000 Sb\n0.250000 0.250000 0.500000 Sb\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n",
"nsites": 18,
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],
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},
{
"id": "jvasp-29641",
"created_at": "2022-09-04T14:37:08.313967Z",
"updated_at": "2022-09-04T14:37:08.313988Z",
"structure_string": "Cd6 I12\n1.0\n4.285765 -0.000000 0.000000\n-2.142883 3.711581 -0.000000\n0.000000 0.000000 41.251330\nCd I\n6 12\ndirect\n0.333334 0.666667 0.541572 Cd\n0.333334 0.666667 0.374971 Cd\n0.000000 0.000000 0.708373 Cd\n0.666668 0.333333 0.041729 Cd\n0.000000 0.000000 0.208352 Cd\n0.000000 0.000000 0.875001 Cd\n0.666668 0.333333 0.499536 I\n0.666668 0.333333 0.666313 I\n0.000000 0.000000 -0.000293 I\n0.000000 0.000000 0.416993 I\n0.333334 0.666667 0.750403 I\n0.666668 0.333333 0.832972 I\n0.333334 0.666667 0.917061 I\n0.333334 0.666667 0.250378 I\n0.000000 0.000000 0.583608 I\n0.333334 0.666667 0.083777 I\n0.666668 0.333333 0.332925 I\n0.666668 0.333333 0.166326 I\n",
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},
{
"id": "jvasp-86222",
"created_at": "2022-09-04T14:36:02.102396Z",
"updated_at": "2022-09-04T14:36:02.102413Z",
"structure_string": "Sb4 I12\n1.0\n7.342832 0.093759 0.000000\n-2.963133 8.099893 0.000000\n0.000000 0.000000 10.981405\nSb I\n4 12\ndirect\n0.040535 0.667055 0.673854 Sb\n0.040535 0.167055 0.826145 Sb\n0.959465 0.832945 0.173854 Sb\n0.959465 0.332945 0.326145 Sb\n0.225966 0.699260 0.442152 I\n0.340141 0.458592 0.742050 I\n0.340141 0.958591 0.757949 I\n0.777779 0.325291 0.907094 I\n0.222221 0.674709 0.092905 I\n0.777779 0.825291 0.592905 I\n0.774034 0.300740 0.557847 I\n0.225966 0.199260 0.057848 I\n0.774034 0.800740 0.942152 I\n0.222221 0.174709 0.407094 I\n0.659859 0.041408 0.242051 I\n0.659859 0.541408 0.257949 I\n",
"nsites": 16,
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"volume": 656.1825877984096,
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},
{
"id": "jvasp-49249",
"created_at": "2022-09-04T14:38:35.875410Z",
"updated_at": "2022-09-04T14:38:35.875431Z",
"structure_string": "Nd8 Te12\n1.0\n4.425998 0.000000 0.000000\n-0.000000 12.003896 0.000000\n0.000000 0.000000 12.347929\nNd Te\n8 12\ndirect\n0.250000 0.497680 0.696468 Nd\n0.750000 0.502321 0.303532 Nd\n0.750000 0.997680 0.803532 Nd\n0.250000 0.002320 0.196468 Nd\n0.250000 0.187470 0.516855 Nd\n0.750000 0.812531 0.483145 Nd\n0.750000 0.687470 0.983145 Nd\n0.250000 0.312531 0.016855 Nd\n0.750000 0.442463 0.880603 Te\n0.250000 0.557538 0.119397 Te\n0.250000 0.301258 0.274472 Te\n0.750000 0.698742 0.725528 Te\n0.750000 0.801259 0.225528 Te\n0.750000 0.123231 0.042704 Te\n0.250000 0.623231 0.457296 Te\n0.750000 0.376769 0.542704 Te\n0.750000 0.057537 0.380603 Te\n0.250000 0.876769 0.957296 Te\n0.250000 0.198742 0.774472 Te\n0.250000 0.942463 0.619397 Te\n",
"nsites": 20,
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],
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"density": 6.796539161439015,
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"volume": 656.0358325353945,
"volume_molar": 19.75370063565967,
"formula_full": "Nd8 Te12",
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"formula_anonymous": "A2B3",
"energy_above_hull": 0.97716326,
"spacegroup": 62
}
]
}