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{
"id": "jvasp-91523",
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"updated_at": "2022-09-04T14:35:53.963167Z",
"structure_string": "Tl2 Si1 Hg1 Se4\n1.0\n-4.021744 4.021744 -3.424047\n4.021744 -4.021744 -3.424047\n-4.021744 -4.021744 3.424047\nTl Si Hg Se\n2 1 1 4\ndirect\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Si\n0.500001 0.500001 0.000000 Hg\n0.958265 0.958265 0.326352 Se\n0.631912 0.631912 0.673647 Se\n0.041736 0.368088 0.000000 Se\n0.368088 0.041736 0.000000 Se\n",
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{
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{
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"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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{
"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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"volume": 353.944003353815,
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"formula_full": "Tl4 Si2 Se6",
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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-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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"density": 5.5571101585970775,
"density_atomic": 0.037344942893464024,
"volume": 481.9929716146465,
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"formula_full": "Tl4 Sn4 S10",
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{
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"created_at": "2022-09-04T14:38:12.545389Z",
"updated_at": "2022-09-04T14:38:12.545424Z",
"structure_string": "Tl2 Sn1 As2 S6\n1.0\n3.377047 -5.849216 -0.000000\n3.377047 5.849216 0.000000\n0.000000 -0.000000 7.241297\nTl Sn As S\n2 1 2 6\ndirect\n0.666668 0.333333 0.611914 Tl\n0.333333 0.666668 0.388086 Tl\n0.000000 0.000000 0.000000 Sn\n0.333333 0.666668 0.928537 As\n0.666668 0.333333 0.071463 As\n0.664516 0.776588 0.769024 S\n0.223413 0.887929 0.769024 S\n0.112072 0.335485 0.769024 S\n0.335485 0.223413 0.230977 S\n0.776588 0.112072 0.230977 S\n0.887929 0.664516 0.230977 S\n",
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"density": 5.048267285557568,
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"volume": 286.0757994404343,
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"formula_full": "Tl2 Sn1 As2 S6",
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{
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"created_at": "2022-09-04T14:35:56.351628Z",
"updated_at": "2022-09-04T14:35:56.351648Z",
"structure_string": "Tl2 Sn1 Cl6\n1.0\n6.104373 0.000000 3.524361\n2.034791 5.755258 3.524361\n0.000000 0.000000 7.048723\nTl Sn Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Tl\n0.749999 0.750000 0.750000 Tl\n0.000000 0.000000 0.000000 Sn\n0.247411 0.752589 0.752589 Cl\n0.247411 0.752589 0.247411 Cl\n0.752589 0.247411 0.752589 Cl\n0.752589 0.247411 0.247411 Cl\n0.752588 0.752589 0.247411 Cl\n0.247411 0.247411 0.752589 Cl\n",
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"volume": 247.637439007349,
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"formula_full": "Tl2 Sn1 Cl6",
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{
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"structure_string": "Tl2 Sn1 F6\n1.0\n3.048547 -5.280239 0.000000\n3.048547 5.280239 0.000000\n0.000000 0.000000 4.796120\nTl Sn F\n2 1 6\ndirect\n0.666668 0.333333 0.696724 Tl\n0.333333 0.666668 0.303276 Tl\n0.000000 0.000000 0.000000 Sn\n0.841185 0.158816 0.230415 F\n0.317630 0.158815 0.230415 F\n0.841186 0.682371 0.230415 F\n0.158816 0.841185 0.769585 F\n0.682371 0.841186 0.769585 F\n0.158815 0.317630 0.769585 F\n",
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"volume": 154.406831761758,
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{
"id": "jvasp-91926",
"created_at": "2022-09-04T14:36:00.712113Z",
"updated_at": "2022-09-04T14:36:00.712148Z",
"structure_string": "Tl2 Sn1 Hg1 Se4\n1.0\n-4.051719 4.051719 -3.515488\n4.051719 -4.051719 -3.515488\n-4.051719 -4.051719 3.515488\nTl Sn Hg Se\n2 1 1 4\ndirect\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Hg\n0.944541 0.944541 0.351700 Se\n0.592841 0.592841 0.648300 Se\n0.055460 0.407160 0.000000 Se\n0.407160 0.055460 0.000000 Se\n",
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{
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"created_at": "2022-09-04T14:37:04.136548Z",
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"structure_string": "Tl2 Sn1 Hg1 Te4\n1.0\n6.810951 0.001602 -1.883695\n-3.943724 5.553025 -1.883695\n-0.000828 -0.001602 7.066637\nTl Sn Hg Te\n2 1 1 4\ndirect\n0.000000 0.500001 0.500001 Tl\n0.500000 0.000000 0.500001 Tl\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000001 Hg\n0.423219 0.423219 0.367828 Te\n0.576782 0.944610 0.000001 Te\n0.944609 0.576782 0.000001 Te\n0.055391 0.055391 0.632174 Te\n",
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{
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]
}