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{
"id": "jvasp-110862",
"created_at": "2022-09-04T14:38:38.071410Z",
"updated_at": "2022-09-04T14:38:38.071420Z",
"structure_string": "Sn3 Te1\n1.0\n4.307725 0.020407 -4.792217\n-0.618173 4.263188 -4.792217\n-0.017577 -0.020407 6.443720\nSn Te\n3 1\ndirect\n0.749999 0.250000 0.499999 Sn\n0.250000 0.750000 0.500000 Sn\n0.500000 0.500001 -0.000000 Sn\n0.000000 0.000000 0.000000 Te\n",
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{
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"updated_at": "2022-09-04T14:35:59.819153Z",
"structure_string": "Sn12 Te12 Ir8\n1.0\n9.491172 0.002070 0.007535\n0.007531 9.491169 0.007535\n0.002071 0.002070 9.491175\nSn Te Ir\n12 12 8\ndirect\n0.824097 0.340210 0.499673 Sn\n0.002060 0.676137 0.840676 Sn\n0.323862 0.159324 0.997940 Sn\n0.159324 0.997939 0.323862 Sn\n0.840676 0.002061 0.676138 Sn\n0.676137 0.840676 0.002060 Sn\n0.997939 0.323863 0.159324 Sn\n0.340210 0.499673 0.824097 Sn\n0.500327 0.175903 0.659790 Sn\n0.659789 0.500327 0.175903 Sn\n0.175903 0.659790 0.500327 Sn\n0.499673 0.824097 0.340210 Sn\n0.349971 0.497432 0.154016 Te\n0.000143 0.654226 0.150438 Te\n0.345773 0.849562 0.999857 Te\n0.849561 0.999857 0.345774 Te\n0.999857 0.345774 0.849562 Te\n0.497431 0.154016 0.349971 Te\n0.650029 0.502568 0.845984 Te\n0.154016 0.349971 0.497432 Te\n0.502568 0.845984 0.650029 Te\n0.654226 0.150438 0.000143 Te\n0.150438 0.000143 0.654227 Te\n0.845983 0.650029 0.502569 Te\n0.750125 0.750126 0.750126 Ir\n0.249032 0.248621 0.747592 Ir\n0.248621 0.747591 0.249032 Ir\n0.747591 0.249032 0.248622 Ir\n0.750968 0.751379 0.252409 Ir\n0.751378 0.252409 0.750969 Ir\n0.252409 0.750968 0.751379 Ir\n0.249874 0.249874 0.249875 Ir\n",
"nsites": 32,
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],
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"volume": 854.9865954616564,
"volume_molar": 16.090155080572725,
"formula_full": "Sn12 Te12 Ir8",
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"spacegroup": 148
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{
"id": "jvasp-8654",
"created_at": "2022-09-04T14:37:00.306002Z",
"updated_at": "2022-09-04T14:37:00.306036Z",
"structure_string": "Sn4 P3\n1.0\n3.993402 0.010877 11.631144\n1.950079 3.484906 11.631144\n0.018492 0.010877 12.297578\nSn P\n4 3\ndirect\n0.709967 0.709971 0.709968 Sn\n0.290030 0.290032 0.290031 Sn\n0.866893 0.866897 0.866894 Sn\n0.133105 0.133106 0.133105 Sn\n0.000000 0.000000 0.000000 P\n0.570947 0.570950 0.570948 P\n0.429051 0.429053 0.429051 P\n",
"nsites": 7,
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"spacegroup": 166
},
{
"id": "jvasp-116530",
"created_at": "2022-09-04T14:38:42.020198Z",
"updated_at": "2022-09-04T14:38:42.020221Z",
"structure_string": "Sn16 Rh4\n1.0\n6.193496 0.013709 -10.950600\n-0.417154 6.179447 -10.950600\n-0.012786 -0.013709 12.580734\nSn Rh\n16 4\ndirect\n0.136761 0.636578 0.147024 Sn\n0.510262 0.010446 0.147024 Sn\n0.010262 0.863240 0.499818 Sn\n0.260446 0.260262 0.647023 Sn\n0.760446 0.113422 0.000183 Sn\n0.239738 0.239554 0.352977 Sn\n0.739739 0.386761 0.000184 Sn\n0.989555 0.136578 0.499818 Sn\n0.489555 0.989739 0.852977 Sn\n0.863423 0.363240 0.852977 Sn\n0.113240 0.760262 0.999817 Sn\n0.613240 0.613423 0.352977 Sn\n0.386578 0.739555 0.999817 Sn\n0.886579 0.886761 0.647024 Sn\n0.636761 0.489738 0.500183 Sn\n0.363423 0.510446 0.500183 Sn\n0.000000 0.500000 0.500000 Rh\n0.750001 0.750001 0.000001 Rh\n0.250000 0.250000 0.000000 Rh\n0.500000 -0.000000 0.500000 Rh\n",
"nsites": 20,
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"elements": [
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{
"id": "jvasp-35218",
"created_at": "2022-09-04T14:37:31.335994Z",
"updated_at": "2022-09-04T14:37:31.336009Z",
"structure_string": "Sn4 S1 F6\n1.0\n4.329846 2.499837 3.283988\n-4.329845 2.499837 3.283988\n0.000000 -4.999676 3.283988\nSn S F\n4 1 6\ndirect\n0.494817 0.992595 0.005264 Sn\n0.005264 0.494817 0.992595 Sn\n0.992595 0.005264 0.494817 Sn\n0.489152 0.489152 0.489152 Sn\n0.918352 0.918352 0.918352 S\n0.392349 0.130861 0.694293 F\n0.694293 0.392349 0.130861 F\n0.130861 0.694294 0.392349 F\n0.667125 0.810662 0.412924 F\n0.412924 0.667125 0.810662 F\n0.810662 0.412924 0.667125 F\n",
"nsites": 11,
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"elements": [
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"formula_full": "Sn4 S1 F6",
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},
{
"id": "jvasp-32146",
"created_at": "2022-09-04T14:36:17.853255Z",
"updated_at": "2022-09-04T14:36:17.853271Z",
"structure_string": "Sn8 S2 F12\n1.0\n8.611571 0.001367 -0.000001\n-4.307006 6.233856 0.000000\n-0.000001 -0.000001 8.558667\nSn S F\n8 2 12\ndirect\n0.318008 0.636701 0.867875 Sn\n0.681992 0.363300 0.367873 Sn\n0.647456 0.840555 0.333663 Sn\n0.193473 0.840637 0.333376 Sn\n0.154878 0.309583 0.426541 Sn\n0.352543 0.159446 0.833662 Sn\n0.806527 0.159364 0.833375 Sn\n0.845122 0.690417 0.926541 Sn\n0.339149 0.678356 0.564584 S\n0.660851 0.321645 0.064583 S\n0.504335 0.506904 0.822718 F\n0.998051 0.493133 0.322135 F\n0.385919 0.771182 0.212237 F\n0.495665 0.493097 0.322716 F\n0.855836 0.710786 0.398945 F\n0.729230 0.812477 0.094589 F\n0.270770 0.187525 0.594590 F\n0.144165 0.289214 0.898943 F\n0.083442 0.812097 0.094244 F\n0.614081 0.228820 0.712236 F\n0.916558 0.187905 0.594244 F\n0.001950 0.506869 0.822135 F\n",
"nsites": 22,
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"density": 4.487501830810461,
"density_atomic": 0.04787731322460541,
"volume": 459.50782360722826,
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"formula_full": "Sn8 S2 F12",
"formula_reduced": "Sn4SF6",
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"spacegroup": 36
},
{
"id": "jvasp-96082",
"created_at": "2022-09-04T14:36:12.019135Z",
"updated_at": "2022-09-04T14:36:12.019146Z",
"structure_string": "Sn8 S2 I12\n1.0\n4.435622 -0.000000 0.000000\n-2.217811 7.133693 -0.420056\n0.000000 0.022693 25.461071\nSn S I\n8 2 12\ndirect\n0.462900 0.925799 0.284321 Sn\n0.537100 0.074200 0.715679 Sn\n0.630063 0.260126 0.982856 Sn\n0.369936 0.739873 0.017144 Sn\n0.777695 0.555390 0.584069 Sn\n0.222305 0.444609 0.415931 Sn\n0.702471 0.404942 0.146283 Sn\n0.297528 0.595057 0.853717 Sn\n0.224074 0.448147 0.947692 S\n0.775925 0.551852 0.052308 S\n0.361080 0.722160 0.166189 I\n0.933525 0.867051 0.917425 I\n0.898717 0.797435 0.752433 I\n0.560451 0.120903 0.399348 I\n0.439549 0.879096 0.600652 I\n0.816759 0.633519 0.317882 I\n0.183240 0.366480 0.682118 I\n0.857721 0.715442 0.473911 I\n0.142278 0.284557 0.526089 I\n0.066474 0.132948 0.082575 I\n0.101282 0.202564 0.247567 I\n0.638919 0.277839 0.833811 I\n",
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],
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"density": 5.228096283148787,
"density_atomic": 0.027305760497531816,
"volume": 805.6907992725049,
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"formula_full": "Sn8 S2 I12",
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},
{
"id": "jvasp-110542",
"created_at": "2022-09-04T14:38:39.226099Z",
"updated_at": "2022-09-04T14:38:39.226124Z",
"structure_string": "Sn4 Te1 Se3\n1.0\n4.277160 0.000000 0.000000\n0.000000 4.639728 0.022859\n0.000000 -0.041066 11.894655\nSn Te Se\n4 1 3\ndirect\n0.500000 0.576856 0.624382 Sn\n0.500000 0.885028 0.120150 Sn\n0.000000 0.379180 0.373436 Sn\n0.000000 0.137434 0.890798 Sn\n0.000000 0.025364 0.641507 Te\n0.500000 0.529207 0.857938 Se\n0.500000 0.980496 0.350128 Se\n0.000000 0.486434 0.141662 Se\n",
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],
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"volume_molar": 17.76921206131137,
"formula_full": "Sn4 Te1 Se3",
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"spacegroup": 6
},
{
"id": "jvasp-25448",
"created_at": "2022-09-04T14:37:27.524904Z",
"updated_at": "2022-09-04T14:37:27.524925Z",
"structure_string": "Sn5 B2 Ir6\n1.0\n3.362854 -5.824634 -0.000000\n3.362854 5.824634 0.000000\n0.000000 -0.000000 5.655392\nSn B Ir\n5 2 6\ndirect\n0.666666 0.333333 0.500000 Sn\n0.403871 -0.000000 0.000000 Sn\n0.596128 0.596128 0.000000 Sn\n-0.000000 0.403871 0.000000 Sn\n0.333333 0.666666 0.500000 Sn\n0.000000 0.000000 0.500000 B\n0.000000 0.000000 0.000000 B\n0.746787 -0.000000 0.254409 Ir\n0.746787 -0.000000 0.745590 Ir\n0.253212 0.253212 0.745590 Ir\n-0.000000 0.746787 0.254409 Ir\n-0.000000 0.746787 0.745590 Ir\n0.253212 0.253212 0.254409 Ir\n",
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"volume_molar": 10.263061054052415,
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},
{
"id": "jvasp-31641",
"created_at": "2022-09-04T14:37:07.542170Z",
"updated_at": "2022-09-04T14:37:07.542189Z",
"structure_string": "Sn5 B2 Rh6\n1.0\n3.338120 -5.781793 -0.000000\n3.338120 5.781793 0.000000\n0.000000 0.000000 5.623132\nSn B Rh\n5 2 6\ndirect\n0.595860 0.595860 0.000000 Sn\n0.000000 0.404140 0.000000 Sn\n0.404140 0.000000 0.000000 Sn\n0.666667 0.333333 0.500000 Sn\n0.333333 0.666667 0.500000 Sn\n0.000000 0.000000 0.500000 B\n0.000000 0.000000 0.000000 B\n0.000000 0.748681 0.252921 Rh\n0.251319 0.251319 0.747079 Rh\n0.748681 0.000000 0.747079 Rh\n0.000000 0.748681 0.747079 Rh\n0.251319 0.251319 0.252921 Rh\n0.748681 0.000000 0.252921 Rh\n",
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{
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"created_at": "2022-09-04T14:38:36.037951Z",
"updated_at": "2022-09-04T14:38:36.037972Z",
"structure_string": "Sn10 O12\n1.0\n0.000000 -4.941669 0.000000\n-13.903855 0.000000 0.450879\n-0.014460 0.000000 -5.860402\nSn O\n10 12\ndirect\n0.998580 0.902795 0.820894 Sn\n0.001762 0.691726 0.347138 Sn\n0.501421 0.902794 0.320894 Sn\n0.498580 0.097205 0.679105 Sn\n0.501762 0.308274 0.152862 Sn\n0.001421 0.097205 0.179105 Sn\n0.998238 0.308274 0.652862 Sn\n0.500000 0.500000 0.500000 Sn\n0.498238 0.691726 0.847138 Sn\n0.000000 0.500000 -0.000000 Sn\n0.176595 0.956056 0.132060 O\n0.323405 0.956056 0.632060 O\n0.674796 0.637384 0.534189 O\n0.823405 0.043944 0.867940 O\n0.676595 0.043944 0.367940 O\n0.825205 0.637384 0.034189 O\n0.802455 0.443625 0.709254 O\n0.325205 0.362616 0.465810 O\n0.174795 0.362616 0.965810 O\n0.302455 0.556375 0.790745 O\n0.197545 0.556375 0.290746 O\n0.697546 0.443625 0.209254 O\n",
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"elements": [
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"volume": 402.6901794778789,
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"spacegroup": 14
},
{
"id": "jvasp-36516",
"created_at": "2022-09-04T14:37:31.783309Z",
"updated_at": "2022-09-04T14:37:31.783339Z",
"structure_string": "Sn10 S8 Cl4\n1.0\n7.301429 -0.020632 -0.067627\n3.609032 8.404092 0.134541\n3.529208 2.968418 9.675847\nSn S Cl\n10 8 4\ndirect\n0.181312 0.733370 0.700259 Sn\n0.818688 0.266631 0.299741 Sn\n0.265896 0.145883 0.423861 Sn\n0.272149 0.354632 0.053979 Sn\n0.734104 0.854117 0.576139 Sn\n0.727851 0.645369 0.946021 Sn\n0.109573 0.717703 0.241215 Sn\n0.890427 0.282297 0.758785 Sn\n0.571404 0.790092 0.244208 Sn\n0.428596 0.209908 0.755792 Sn\n0.031552 0.652143 0.039797 S\n0.332965 0.964885 0.679007 S\n0.224535 0.873339 0.416962 S\n0.492909 0.477121 0.804089 S\n0.507091 0.522879 0.195911 S\n0.667035 0.035115 0.320993 S\n0.775465 0.126661 0.583038 S\n0.968448 0.347857 0.960202 S\n0.753681 0.549698 0.446172 Cl\n0.261318 0.947327 0.052605 Cl\n0.738682 0.052673 0.947395 Cl\n0.246319 0.450303 0.553828 Cl\n",
"nsites": 22,
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"elements": [
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],
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"density": 4.441048067620916,
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"volume": 592.8041609439507,
"volume_molar": 16.227045910537118,
"formula_full": "Sn10 S8 Cl4",
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"spacegroup": 2
}
]
}