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{
"id": "jvasp-10136",
"created_at": "2022-09-04T14:36:52.400582Z",
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"structure_string": "Tl4 Sn4 S10\n1.0\n6.584469 0.024624 1.769976\n2.004383 6.272024 1.769976\n-0.051172 -0.037516 11.663986\nTl Sn S\n4 4 10\ndirect\n0.548703 0.892460 0.683140 Tl\n0.451298 0.107538 0.316861 Tl\n0.892461 0.548701 0.183140 Tl\n0.107539 0.451297 0.816861 Tl\n0.748717 0.064864 0.940689 Sn\n0.935135 0.251283 0.559312 Sn\n0.251284 0.935134 0.059312 Sn\n0.064865 0.748715 0.440689 Sn\n0.743776 0.648889 0.460002 S\n0.672275 0.327725 0.750001 S\n0.256225 0.351109 0.540000 S\n0.152861 0.876256 0.882777 S\n0.123743 0.847139 0.617225 S\n0.847140 0.123742 0.117225 S\n0.876258 0.152859 0.382776 S\n0.327726 0.672273 0.250001 S\n0.648891 0.743774 0.960002 S\n0.351110 0.256224 0.039999 S\n",
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{
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"structure_string": "Tl4 Sn4 F28\n1.0\n0.000000 8.753627 0.051295\n5.409093 0.000000 0.000000\n0.000000 -5.527696 -10.783338\nTl Sn F\n4 4 28\ndirect\n0.813638 0.762365 0.736710 Tl\n0.186362 0.262365 0.763290 Tl\n0.186362 0.237635 0.263290 Tl\n0.813638 0.737634 0.236710 Tl\n0.728720 0.235368 0.458564 Sn\n0.271281 0.735367 0.041436 Sn\n0.271280 0.764632 0.541437 Sn\n0.728720 0.264632 0.958564 Sn\n0.014735 0.746591 0.452418 F\n0.728489 0.048953 0.313826 F\n0.271511 0.548953 0.186174 F\n0.271511 0.951046 0.686174 F\n0.728489 0.451046 0.813826 F\n0.297261 0.464735 0.644477 F\n0.702739 0.535265 0.355523 F\n0.702739 0.964734 0.855523 F\n0.985265 0.246591 0.047582 F\n0.957050 0.115919 0.772065 F\n0.042950 0.615919 0.727936 F\n0.297261 0.035265 0.144477 F\n0.985265 0.253408 0.547582 F\n0.474442 0.173893 0.375810 F\n0.525559 0.826106 0.624190 F\n0.474441 0.326107 0.875810 F\n0.042951 0.884080 0.227936 F\n0.525559 0.673893 0.124190 F\n0.702280 0.427782 0.588395 F\n0.297720 0.927782 0.911605 F\n0.297720 0.572217 0.411605 F\n0.702280 0.072217 0.088395 F\n0.755526 0.591756 0.043736 F\n0.244475 0.091756 0.456265 F\n0.244475 0.408243 0.956265 F\n0.755526 0.908243 0.543736 F\n0.014735 0.753408 0.952418 F\n0.957050 0.384081 0.272065 F\n",
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"volume": 509.0485278918995,
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"formula_full": "Tl4 Sn4 F28",
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{
"id": "jvasp-98729",
"created_at": "2022-09-04T14:38:16.858071Z",
"updated_at": "2022-09-04T14:38:16.858103Z",
"structure_string": "Tl4 Sn2 Te10\n1.0\n7.603698 -0.000000 -3.653368\n-1.755876 7.397621 -3.654478\n0.000359 -0.001010 9.740160\nTl Sn Te\n4 2 10\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 -0.000000 Tl\n0.249952 0.250000 0.500000 Tl\n0.750048 0.750000 0.500000 Tl\n0.249985 0.750000 0.500000 Sn\n0.750014 0.250000 0.500000 Sn\n0.500000 -0.000000 -0.000000 Te\n-0.000000 0.500000 -0.000000 Te\n0.321895 0.821884 0.268970 Te\n0.447075 0.321884 0.268970 Te\n0.821785 0.946994 0.268791 Te\n0.552925 0.678116 0.731029 Te\n0.178215 0.053006 0.731209 Te\n0.052994 0.553006 0.731209 Te\n0.678105 0.178116 0.731029 Te\n0.947006 0.446994 0.268791 Te\n",
"nsites": 16,
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"elements": [
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"density": 7.065116310927594,
"density_atomic": 0.029204962107265836,
"volume": 547.8521061329984,
"volume_molar": 20.620265617471098,
"formula_full": "Tl4 Sn2 Te10",
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"formula_anonymous": "AB2C5",
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"spacegroup": 140
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{
"id": "jvasp-11170",
"created_at": "2022-09-04T14:36:41.105620Z",
"updated_at": "2022-09-04T14:36:41.105650Z",
"structure_string": "Tl4 Si2 Se6\n1.0\n6.916449 0.011532 -0.013362\n-2.738696 -6.363452 0.096351\n-3.252108 1.379904 -8.061229\nTl Si Se\n4 2 6\ndirect\n0.742799 0.319480 0.104359 Tl\n0.257201 0.680521 0.895641 Tl\n0.887805 0.059618 0.668861 Tl\n0.112195 0.940382 0.331139 Tl\n0.431732 0.547345 0.318597 Si\n0.568267 0.452655 0.681403 Si\n0.764066 0.712663 0.909021 Se\n0.235934 0.287338 0.090979 Se\n0.521335 0.885832 0.271052 Se\n0.478665 0.114169 0.728948 Se\n0.234484 0.473455 0.494865 Se\n0.765516 0.526546 0.505135 Se\n",
"nsites": 12,
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"elements": [
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"density_atomic": 0.03390366805566239,
"volume": 353.944003353815,
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{
"id": "jvasp-10215",
"created_at": "2022-09-04T14:38:16.169808Z",
"updated_at": "2022-09-04T14:38:16.169822Z",
"structure_string": "Tl4 Si2 S6\n1.0\n6.710369 0.017266 -0.006377\n-2.597756 -6.209269 0.094300\n-3.160373 1.209409 -7.728174\nTl Si S\n4 2 6\ndirect\n0.737184 0.312214 0.110258 Tl\n0.262816 0.687785 0.889742 Tl\n0.886388 0.060911 0.673044 Tl\n0.113612 0.939088 0.326956 Tl\n0.431864 0.547502 0.321438 Si\n0.568136 0.452498 0.678562 Si\n0.754390 0.696599 0.900022 S\n0.245609 0.303400 0.099978 S\n0.515503 0.870659 0.273515 S\n0.484497 0.129340 0.726485 S\n0.247554 0.477647 0.496475 S\n0.752446 0.522352 0.503525 S\n",
"nsites": 12,
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"elements": [
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"density": 5.514342153115777,
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"formula_full": "Tl4 Si2 S6",
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"spacegroup": 2
},
{
"id": "jvasp-7846",
"created_at": "2022-09-04T14:36:32.435109Z",
"updated_at": "2022-09-04T14:36:32.435134Z",
"structure_string": "Tl4 Se4\n1.0\n6.477137 0.023282 -1.871485\n-3.657224 5.345891 -1.871485\n-0.012228 -0.023282 6.742078\nTl Se\n4 4\ndirect\n0.250000 0.250000 0.000000 Tl\n0.750001 0.750000 0.000001 Tl\n0.750000 0.250000 0.500001 Tl\n0.250000 0.750000 0.500001 Tl\n0.681941 0.181941 0.863882 Se\n0.181941 0.318059 0.500001 Se\n0.818060 0.681941 0.500001 Se\n0.318060 0.818059 0.136120 Se\n",
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"formula_full": "Tl4 Se4",
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"formula_anonymous": "AB",
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"spacegroup": 140
},
{
"id": "jvasp-91802",
"created_at": "2022-09-04T14:36:21.912757Z",
"updated_at": "2022-09-04T14:36:21.912775Z",
"structure_string": "Tl4 Se4\n1.0\n-4.047518 4.047518 -3.563147\n4.047518 -4.047518 -3.563147\n-4.047518 -4.047518 3.563147\nTl Se\n4 4\ndirect\n0.750001 0.750001 0.000000 Tl\n0.250000 0.250000 0.000000 Tl\n0.250000 0.750000 0.500000 Tl\n0.750000 0.250000 0.500000 Tl\n0.818079 0.318079 0.136158 Se\n0.181922 0.681922 0.863843 Se\n0.681922 0.818079 0.500000 Se\n0.318078 0.181922 0.500000 Se\n",
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"formula_full": "Tl4 Se4",
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},
{
"id": "jvasp-56763",
"created_at": "2022-09-04T14:37:08.851801Z",
"updated_at": "2022-09-04T14:37:08.851811Z",
"structure_string": "Tl4 Sb4 Se8\n1.0\n0.000000 9.241932 -0.000320\n4.146437 0.000000 0.000000\n0.000000 -4.312454 -12.090889\nTl Sb Se\n4 4 8\ndirect\n0.682783 0.246627 0.138784 Tl\n0.055335 0.241412 0.359360 Tl\n0.317218 0.746627 0.861216 Tl\n0.944665 0.741412 0.640640 Tl\n0.184854 0.246990 0.110255 Sb\n0.815146 0.746991 0.889745 Sb\n0.580272 0.240004 0.388891 Sb\n0.419728 0.740005 0.611109 Sb\n0.061025 0.245971 0.893471 Se\n0.345384 0.742199 0.393826 Se\n0.654616 0.242199 0.606174 Se\n0.790368 0.742180 0.388804 Se\n0.392857 0.746318 0.118559 Se\n0.209632 0.242179 0.611196 Se\n0.938975 0.745972 0.106529 Se\n0.607143 0.246318 0.881441 Se\n",
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},
{
"id": "jvasp-12884",
"created_at": "2022-09-04T14:36:34.992399Z",
"updated_at": "2022-09-04T14:36:34.992423Z",
"structure_string": "Tl4 Sb4 S8\n1.0\n6.178250 -0.010198 -0.006297\n-1.654221 6.244008 -0.074434\n-1.450645 -2.912623 11.460346\nTl Sb S\n4 4 8\ndirect\n0.897548 0.717893 0.081087 Tl\n0.102451 0.282108 0.918914 Tl\n0.432048 0.694915 0.334164 Tl\n0.567951 0.305086 0.665836 Tl\n0.603164 0.216318 0.160125 Sb\n0.043811 0.213799 0.409704 Sb\n0.396836 0.783682 0.839876 Sb\n0.956188 0.786201 0.590296 Sb\n0.021345 0.190852 0.639684 S\n0.978654 0.809149 0.360317 S\n0.362471 0.777058 0.614906 S\n0.637529 0.222942 0.385095 S\n-0.012703 0.779419 0.824060 S\n0.417587 0.816197 0.094326 S\n0.582413 0.183804 0.905674 S\n0.012703 0.220582 0.175941 S\n",
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{
"id": "jvasp-29505",
"created_at": "2022-09-04T14:36:43.481133Z",
"updated_at": "2022-09-04T14:36:43.481155Z",
"structure_string": "Tl4 Sb4 O12\n1.0\n5.411174 0.000000 -0.000000\n-2.705587 4.686215 0.000000\n-0.000000 0.000000 14.143756\nTl Sb O\n4 4 12\ndirect\n0.666666 0.333333 0.062899 Tl\n0.666666 0.333333 0.437101 Tl\n0.333332 0.666666 0.562899 Tl\n0.333332 0.666666 0.937101 Tl\n0.333332 0.666666 0.250000 Sb\n0.000000 0.000000 0.250000 Sb\n0.666666 0.333333 0.750000 Sb\n0.000000 0.000000 0.750000 Sb\n0.283469 0.950151 0.170264 O\n0.716529 0.666683 0.829736 O\n0.716529 0.049848 0.670264 O\n0.333316 0.283470 0.670264 O\n0.049847 0.716529 0.329736 O\n0.950151 0.283470 0.829736 O\n0.666682 0.716529 0.170264 O\n0.950151 0.666683 0.670264 O\n0.283469 0.333316 0.329736 O\n0.333316 0.049848 0.829736 O\n0.049847 0.333316 0.170264 O\n0.666682 0.950151 0.329736 O\n",
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{
"id": "jvasp-29446",
"created_at": "2022-09-04T14:38:03.624141Z",
"updated_at": "2022-09-04T14:38:03.624180Z",
"structure_string": "Tl4 Sb4 O12\n1.0\n5.410629 0.000000 0.000000\n-2.705314 4.685742 -0.000000\n0.000000 -0.000000 14.171581\nTl Sb O\n4 4 12\ndirect\n0.666667 0.333333 0.936761 Tl\n0.333333 0.666667 0.436761 Tl\n0.333333 0.666667 0.063239 Tl\n0.666667 0.333333 0.563239 Tl\n0.666667 0.333333 0.250000 Sb\n0.000000 0.000000 0.250000 Sb\n0.333333 0.666667 0.750000 Sb\n0.000000 0.000000 0.750000 Sb\n0.666680 0.950173 0.829587 O\n0.333321 0.283494 0.329587 O\n0.049827 0.716506 0.829587 O\n0.666680 0.716506 0.670413 O\n0.333321 0.049826 0.170413 O\n0.716506 0.049826 0.329587 O\n0.049827 0.333320 0.670413 O\n0.716507 0.666679 0.170413 O\n0.950174 0.666679 0.329587 O\n0.283494 0.333320 0.829587 O\n0.950174 0.283494 0.170413 O\n0.283495 0.950173 0.670413 O\n",
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{
"id": "jvasp-87961",
"created_at": "2022-09-04T14:36:03.990462Z",
"updated_at": "2022-09-04T14:36:03.990489Z",
"structure_string": "Tl4 Sb12 S20\n1.0\n7.281411 0.071171 0.000000\n-3.521846 8.206552 0.000000\n0.000000 0.000000 15.827501\nTl Sb S\n4 12 20\ndirect\n0.984423 0.960909 0.764888 Tl\n0.984424 0.460909 0.735112 Tl\n0.015575 0.539090 0.264888 Tl\n0.015576 0.039090 0.235112 Tl\n0.470239 0.607770 0.902818 Sb\n0.529760 0.892230 0.402818 Sb\n0.529760 0.392230 0.097182 Sb\n0.470239 0.107770 0.597182 Sb\n0.003815 0.723725 0.994715 Sb\n0.996184 0.276275 0.005285 Sb\n0.003815 0.223725 0.505285 Sb\n0.499812 0.574555 0.627070 Sb\n0.500187 0.925445 0.127071 Sb\n0.500187 0.425445 0.372929 Sb\n0.499812 0.074555 0.872929 Sb\n0.996184 0.776275 0.494715 Sb\n0.717048 0.235863 0.157679 S\n0.282952 0.264136 0.657679 S\n0.676086 0.112328 0.731229 S\n0.778141 0.895496 0.563045 S\n0.323914 0.387672 0.231229 S\n0.323913 0.887671 0.268771 S\n0.676085 0.612328 0.768771 S\n0.218606 0.329462 0.872494 S\n0.781394 0.170538 0.372494 S\n0.781393 0.670538 0.127506 S\n0.282952 0.764136 0.842321 S\n0.218605 0.829462 0.627506 S\n0.252388 0.010011 0.052919 S\n0.252387 0.510011 0.447081 S\n0.747611 0.989989 0.947081 S\n0.778141 0.395496 0.936955 S\n0.221858 0.104504 0.436955 S\n0.221858 0.604504 0.063045 S\n0.747612 0.489989 0.552919 S\n0.717047 0.735863 0.342321 S\n",
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}
]
}