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"results": [
{
"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",
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{
"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",
"nsites": 18,
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"formula_full": "Cd6 I12",
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"spacegroup": 156
},
{
"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",
"nsites": 18,
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],
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"formula_full": "Cd6 I12",
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"spacegroup": 164
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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",
"nsites": 18,
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"volume": 656.6366996758438,
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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",
"nsites": 18,
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"elements": [
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"volume": 656.6442826220808,
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"formula_full": "Cd6 I12",
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"formula_anonymous": "AB2",
"energy_above_hull": 9.9999999999989e-05,
"spacegroup": 156
},
{
"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",
"nsites": 18,
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"elements": [
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"volume": 656.6528761185525,
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"spacegroup": 164
},
{
"id": "jvasp-24270",
"created_at": "2022-09-04T14:38:18.232750Z",
"updated_at": "2022-09-04T14:38:18.232764Z",
"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",
"nsites": 28,
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"elements": [
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"S",
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],
"chemical_system": "Br-Nd-S-Si",
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"density_atomic": 0.042639357001213976,
"volume": 656.6703151551469,
"volume_molar": 14.1234323956352,
"formula_full": "Nd6 Si4 S16 Br2",
"formula_reduced": "Nd3Si2S8Br",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 15
},
{
"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",
"nsites": 18,
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"elements": [
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"volume": 656.6791598231184,
"volume_molar": 21.970079636740866,
"formula_full": "Cd6 I12",
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},
{
"id": "jvasp-29639",
"created_at": "2022-09-04T14:37:12.690334Z",
"updated_at": "2022-09-04T14:37:12.690348Z",
"structure_string": "Cd6 I12\n1.0\n4.285527 0.000000 -0.000000\n-2.142764 3.711377 0.000000\n-0.000000 0.000000 41.289410\nCd I\n6 12\ndirect\n0.000000 0.000000 0.541628 Cd\n0.333334 0.666668 0.708323 Cd\n0.000000 0.000000 0.874996 Cd\n0.666668 0.333333 0.041677 Cd\n0.666668 0.333333 0.374988 Cd\n0.000000 0.000000 0.208352 Cd\n0.333334 0.666668 0.250379 I\n0.333334 0.666668 0.417013 I\n0.666668 0.333333 0.499629 I\n0.666668 0.333333 0.666302 I\n0.000000 0.000000 -0.000314 I\n0.000000 0.000000 0.333001 I\n0.333334 0.666668 0.917012 I\n0.000000 0.000000 0.750322 I\n0.666668 0.333333 0.832987 I\n0.333334 0.666668 0.083706 I\n0.333334 0.666668 0.583636 I\n0.666668 0.333333 0.166364 I\n",
"nsites": 18,
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},
{
"id": "jvasp-115539",
"created_at": "2022-09-04T14:38:44.828113Z",
"updated_at": "2022-09-04T14:38:44.828132Z",
"structure_string": "Ba1 H1 Br1\n1.0\n7.831452 -0.000000 -0.000000\n-0.000000 7.831452 -0.000000\n0.000000 -0.000000 10.718069\nBa H Br\n1 1 1\ndirect\n0.000000 0.000000 0.369793 Ba\n0.000000 0.000000 0.149083 H\n0.000000 0.000000 0.646815 Br\n",
"nsites": 3,
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"elements": [
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],
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"density_atomic": 0.004563731918434835,
"volume": 657.3567539937517,
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"formula_full": "Ba1 H1 Br1",
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"spacegroup": 99
},
{
"id": "jvasp-4219",
"created_at": "2022-09-04T14:37:42.398033Z",
"updated_at": "2022-09-04T14:37:42.398050Z",
"structure_string": "Al4 I12\n1.0\n0.000000 9.610161 -0.083708\n6.036528 0.000000 0.000000\n0.000000 -3.759411 -11.304149\nAl I\n4 12\ndirect\n0.196664 0.001485 0.048784 Al\n0.803336 0.501485 0.451216 Al\n0.803336 0.998515 0.951216 Al\n0.196664 0.498515 0.548784 Al\n0.331992 0.748953 0.211820 I\n0.668008 0.248952 0.288180 I\n0.668008 0.251048 0.788180 I\n0.331992 0.751048 0.711820 I\n0.330212 0.255362 0.951962 I\n0.669788 0.755362 0.548038 I\n0.669788 0.744638 0.048038 I\n0.330212 0.244638 0.451962 I\n0.000689 0.768649 0.881097 I\n0.999311 0.268648 0.618903 I\n0.999311 0.231352 0.118903 I\n0.000689 0.731352 0.381097 I\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Al-I",
"density": 4.11748872185753,
"density_atomic": 0.02432808819874354,
"volume": 657.676010925772,
"volume_molar": 24.75385945168935,
"formula_full": "Al4 I12",
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"formula_anonymous": "AB3",
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"spacegroup": 14
},
{
"id": "jvasp-32854",
"created_at": "2022-09-04T14:38:04.989770Z",
"updated_at": "2022-09-04T14:38:04.989796Z",
"structure_string": "Si4 Br16\n1.0\n6.665139 0.000000 0.000000\n0.000000 9.768025 -2.134905\n0.000000 0.056684 10.093287\nSi Br\n4 16\ndirect\n0.074943 0.748101 0.862606 Si\n0.425057 0.748102 0.362606 Si\n0.925057 0.251899 0.137395 Si\n0.574944 0.251898 0.637395 Si\n0.888535 0.191936 0.581341 Br\n0.918509 0.694601 0.037665 Br\n0.111466 0.808065 0.418660 Br\n0.581492 0.694601 0.537665 Br\n0.927767 0.430430 0.308926 Br\n0.918794 0.921624 0.802458 Br\n0.581206 0.921624 0.302458 Br\n0.572233 0.430430 0.808926 Br\n0.081206 0.078376 0.197543 Br\n0.081491 0.305399 0.962336 Br\n0.611466 0.191936 0.081341 Br\n0.072233 0.569570 0.691075 Br\n0.418509 0.305399 0.462336 Br\n0.418794 0.078376 0.697543 Br\n0.388534 0.808064 0.918660 Br\n0.427767 0.569570 0.191075 Br\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Br-Si",
"density": 3.5102198223408596,
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"volume": 657.9324982335585,
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"formula_full": "Si4 Br16",
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"formula_anonymous": "AB4",
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"spacegroup": 14
}
]
}