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{
"id": "jvasp-56763",
"created_at": "2022-09-04T14:37:08.851801Z",
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"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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{
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"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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{
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"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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"spacegroup": 140
},
{
"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",
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"volume": 321.0339544809354,
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"formula_full": "Tl4 Si2 S6",
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"spacegroup": 2
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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",
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"density_atomic": 0.03390366805566239,
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"formula_anonymous": "AB2C3",
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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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],
"chemical_system": "Sn-Te-Tl",
"density": 7.065116310927594,
"density_atomic": 0.029204962107265836,
"volume": 547.8521061329984,
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"formula_full": "Tl4 Sn2 Te10",
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{
"id": "jvasp-22943",
"created_at": "2022-09-04T14:38:28.799493Z",
"updated_at": "2022-09-04T14:38:28.799521Z",
"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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},
{
"id": "jvasp-10136",
"created_at": "2022-09-04T14:36:52.400582Z",
"updated_at": "2022-09-04T14:36:52.400606Z",
"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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"elements": [
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"formula_full": "Tl4 Sn4 S10",
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{
"id": "jvasp-14125",
"created_at": "2022-09-04T14:38:06.324547Z",
"updated_at": "2022-09-04T14:38:06.324566Z",
"structure_string": "Tl4 Sn4 S6\n1.0\n6.926577 -0.076438 -1.786424\n-0.937059 6.991191 -3.932442\n-0.052392 -0.024884 8.260666\nTl Sn S\n4 4 6\ndirect\n0.507117 0.225874 0.239423 Tl\n0.992884 0.986451 0.760578 Tl\n0.492884 0.774126 0.760578 Tl\n0.007116 0.013549 0.239423 Tl\n0.467593 0.748593 0.240268 Sn\n0.032407 0.508327 0.759734 Sn\n0.532408 0.251407 0.759734 Sn\n0.967593 0.491674 0.240268 Sn\n0.695100 0.637628 0.453249 S\n0.804901 0.184381 0.546752 S\n0.304900 0.362372 0.546752 S\n0.195100 0.815619 0.453249 S\n0.750000 0.589695 0.000000 S\n0.250000 0.410305 0.000000 S\n",
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{
"id": "jvasp-13138",
"created_at": "2022-09-04T14:37:07.458105Z",
"updated_at": "2022-09-04T14:37:07.458122Z",
"structure_string": "Tl4 Te2 Br12\n1.0\n7.328524 0.000000 -0.000000\n0.000000 7.328524 0.000000\n-0.000000 0.000000 11.112400\nTl Te Br\n4 2 12\ndirect\n0.500000 0.000000 0.750000 Tl\n0.000000 0.500000 0.750000 Tl\n0.500000 0.000000 0.250000 Tl\n0.000000 0.500000 0.250000 Tl\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.747220 Br\n0.000000 0.000000 0.752780 Br\n0.500000 0.500000 0.252780 Br\n0.000000 0.000000 0.247220 Br\n0.311528 0.795224 0.000000 Br\n0.795224 0.688472 0.000000 Br\n0.295225 0.811527 0.500000 Br\n0.204775 0.311528 0.000000 Br\n0.811527 0.704775 0.500000 Br\n0.188472 0.295225 0.500000 Br\n0.704775 0.188472 0.500000 Br\n0.688472 0.204775 0.000000 Br\n",
"nsites": 18,
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},
{
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"created_at": "2022-09-04T14:37:07.467960Z",
"updated_at": "2022-09-04T14:37:07.467985Z",
"structure_string": "Tl4 Te2 I12\n1.0\n0.000000 7.775139 -0.017100\n8.316333 0.000000 0.000000\n0.000000 -7.649410 -11.349028\nTl Te I\n4 2 12\ndirect\n0.287839 0.908314 0.754204 Tl\n0.712161 0.408315 0.745797 Tl\n0.712161 0.091685 0.245797 Tl\n0.287839 0.591685 0.254204 Tl\n0.000000 0.000000 0.000000 Te\n0.000000 0.500000 0.500000 Te\n0.639949 0.196548 0.955218 I\n0.360052 0.696548 0.544782 I\n0.163253 0.504043 0.755676 I\n0.836747 0.004043 0.744324 I\n0.836747 0.495957 0.244324 I\n0.770229 0.807097 0.461354 I\n0.229772 0.307098 0.038646 I\n0.639949 0.303452 0.455218 I\n0.770229 0.692902 0.961354 I\n0.229772 0.192902 0.538646 I\n0.163253 0.995956 0.255676 I\n0.360051 0.803451 0.044782 I\n",
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],
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"density": 5.86465746439356,
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"volume": 734.9232883149348,
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"formula_full": "Tl4 Te2 I12",
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"spacegroup": 14
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{
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"created_at": "2022-09-04T14:38:14.531800Z",
"updated_at": "2022-09-04T14:38:14.531813Z",
"structure_string": "Tl4 Te6\n1.0\n6.608721 0.000000 0.000000\n-3.304361 6.421059 -1.928023\n0.000000 0.083078 8.064455\nTl Te\n4 6\ndirect\n0.545735 0.783365 0.552336 Tl\n0.762371 0.216635 0.947665 Tl\n0.454265 0.216635 0.447665 Tl\n0.237630 0.783365 0.052336 Tl\n0.324085 0.361641 0.078752 Te\n0.962445 0.638360 0.421249 Te\n0.675915 0.638360 0.921249 Te\n0.037555 0.361641 0.578752 Te\n0.860993 0.000000 0.250000 Te\n0.139007 0.000000 0.750000 Te\n",
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"volume": 343.27360720386605,
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"formula_full": "Tl4 Te6",
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"spacegroup": 15
}
]
}