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{
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{
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"structure_string": "Tl8 Cu2 Te6\n1.0\n8.771332 0.022500 0.031850\n-4.358138 7.612058 -0.031850\n-4.358138 -2.573570 7.163880\nTl Cu Te\n8 2 6\ndirect\n0.205650 0.193362 0.693362 Tl\n0.500000 0.987711 0.193362 Tl\n0.500000 0.693362 0.487710 Tl\n0.205651 0.512290 0.012290 Tl\n0.794349 0.487710 0.987710 Tl\n0.500000 0.306638 0.512290 Tl\n0.500000 0.012290 0.806638 Tl\n0.794349 0.806638 0.306638 Tl\n-0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n-0.000000 0.750000 0.750000 Te\n0.177450 0.838725 0.338725 Te\n0.500000 0.661276 0.838725 Te\n0.500000 0.338725 0.161275 Te\n0.822549 0.161275 0.661275 Te\n-0.000000 0.250000 0.250000 Te\n",
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{
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"updated_at": "2022-09-04T14:38:52.674917Z",
"structure_string": "Tl8 Cu2 Te2 O12\n1.0\n5.750879 0.055614 1.706718\n0.552734 8.103026 3.394754\n-0.004599 0.031457 9.249604\nTl Cu Te O\n8 2 2 12\ndirect\n0.919960 0.110293 0.797741 Tl\n0.080039 0.889707 0.202259 Tl\n0.873882 0.254073 0.345412 Tl\n0.126118 0.745928 0.654588 Tl\n0.273080 0.390073 0.465863 Tl\n0.726919 0.609927 0.534136 Tl\n0.509285 0.923939 0.763050 Tl\n0.490714 0.076062 0.236950 Tl\n0.776065 0.444511 0.944281 Cu\n0.223935 0.555489 0.055718 Cu\n0.658711 0.668342 0.135487 Te\n0.341288 0.331658 0.864512 Te\n0.631126 0.256300 0.953457 O\n0.270321 0.108234 0.920510 O\n0.729678 0.891766 0.079489 O\n0.536944 0.347283 0.652413 O\n0.463055 0.652717 0.347586 O\n0.837126 0.665973 0.920070 O\n0.162873 0.334028 0.079929 O\n0.937794 0.574612 0.228585 O\n0.062205 0.425388 0.771414 O\n0.402553 0.560158 0.833286 O\n0.597446 0.439842 0.166714 O\n0.368874 0.743700 0.046543 O\n",
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{
"id": "jvasp-11449",
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"updated_at": "2022-09-04T14:37:27.730302Z",
"structure_string": "Tl8 Ge2 S8\n1.0\n7.334358 0.000888 2.148429\n2.205015 8.168447 0.912033\n-0.019583 0.022622 8.509790\nTl Ge S\n8 2 8\ndirect\n0.496654 0.598657 0.372469 Tl\n0.593837 0.990481 0.246363 Tl\n0.093837 0.246363 0.990480 Tl\n0.564328 0.403690 0.984155 Tl\n0.064328 0.984155 0.403689 Tl\n0.580221 0.782787 0.792563 Tl\n0.080221 0.792563 0.782786 Tl\n-0.003346 0.372470 0.598657 Tl\n0.039370 0.621479 0.201585 Ge\n0.539370 0.201586 0.621478 Ge\n0.355285 0.044058 0.603287 S\n0.848336 0.723286 0.440884 S\n0.348336 0.440885 0.723286 S\n0.722534 0.251624 0.372702 S\n0.222534 0.372702 0.251624 S\n0.712742 0.083157 0.798372 S\n0.855285 0.603287 0.044058 S\n0.212741 0.798372 0.083157 S\n",
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"structure_string": "Tl8 Hg2 Br12\n1.0\n8.825389 0.000000 0.000000\n-0.000000 8.929299 0.000000\n0.000000 0.000000 8.929299\nTl Hg Br\n8 2 12\ndirect\n0.750000 0.148059 0.351941 Tl\n0.250000 0.148059 0.351941 Tl\n0.250000 0.648059 0.148059 Tl\n0.250000 0.351941 0.851941 Tl\n0.250000 0.851941 0.648059 Tl\n0.750000 0.851941 0.648059 Tl\n0.750000 0.351941 0.851941 Tl\n0.750000 0.648059 0.148059 Tl\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.207586 0.500000 0.500000 Br\n0.500000 0.358675 0.177943 Br\n0.792414 0.500000 0.500000 Br\n0.000000 0.322058 0.141325 Br\n0.000000 0.858675 0.322058 Br\n0.000000 0.141325 0.677943 Br\n0.000000 0.677943 0.858675 Br\n0.500000 0.822058 0.358675 Br\n0.500000 0.177943 0.641325 Br\n0.500000 0.641325 0.822058 Br\n0.707586 0.000000 0.000000 Br\n0.292414 0.000000 0.000000 Br\n",
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{
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"created_at": "2022-09-04T14:35:52.480567Z",
"updated_at": "2022-09-04T14:35:52.480585Z",
"structure_string": "Tl8 Hg2 I12\n1.0\n9.305157 -0.000000 0.000000\n-0.000000 9.440187 0.000000\n0.000000 0.000000 9.440187\nTl Hg I\n8 2 12\ndirect\n0.250000 0.351978 0.851978 Tl\n0.250000 0.851978 0.648023 Tl\n0.250000 0.648023 0.148022 Tl\n0.750000 0.648023 0.148022 Tl\n0.750000 0.851978 0.648023 Tl\n0.750000 0.148022 0.351978 Tl\n0.750000 0.351978 0.851978 Tl\n0.250000 0.148022 0.351978 Tl\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.204468 0.500000 0.500000 I\n0.500000 0.358365 0.171488 I\n0.795532 0.500000 0.500000 I\n0.000000 0.328513 0.141635 I\n0.000000 0.858365 0.328513 I\n0.000000 0.141635 0.671488 I\n0.000000 0.671488 0.858365 I\n0.500000 0.828513 0.358365 I\n0.500000 0.171488 0.641636 I\n0.500000 0.641636 0.828513 I\n0.704468 0.000000 0.000000 I\n0.295532 0.000000 0.000000 I\n",
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{
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"created_at": "2022-09-04T14:37:08.774508Z",
"updated_at": "2022-09-04T14:37:08.774528Z",
"structure_string": "Tl8 O6\n1.0\n0.000000 7.696900 -0.020337\n3.536012 0.000000 0.000000\n0.000000 -3.645839 -10.435335\nTl O\n8 6\ndirect\n0.574145 0.250000 0.390631 Tl\n0.425856 0.750000 0.609370 Tl\n0.931814 0.750000 0.630837 Tl\n0.068187 0.250000 0.369164 Tl\n0.695563 0.750000 0.146008 Tl\n0.304438 0.250000 0.853993 Tl\n0.225776 0.750000 0.134447 Tl\n0.774224 0.250000 0.865554 Tl\n0.776530 0.750000 0.398931 O\n0.223470 0.250000 0.601069 O\n0.524806 0.750000 0.826957 O\n0.475195 0.250000 0.173044 O\n0.363954 0.750000 0.389085 O\n0.636047 0.250000 0.610915 O\n",
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{
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"created_at": "2022-09-04T14:35:49.570612Z",
"updated_at": "2022-09-04T14:35:49.570645Z",
"structure_string": "Tl8 Pb2 I12\n1.0\n4.593668 0.000000 0.000000\n0.000000 9.938296 0.000000\n0.000000 0.000000 19.209729\nTl Pb I\n8 2 12\ndirect\n0.500000 0.893653 0.580136 Tl\n0.500000 0.106347 0.419864 Tl\n0.500000 0.707252 0.795529 Tl\n0.500000 0.292749 0.204471 Tl\n0.500000 0.207251 0.704471 Tl\n0.500000 0.792749 0.295529 Tl\n0.500000 0.606347 0.080136 Tl\n0.500000 0.393653 0.919865 Tl\n0.000000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.000000 0.306101 0.054633 I\n0.000000 0.591154 0.213850 I\n0.000000 0.806101 0.445367 I\n0.500000 0.058993 0.883497 I\n0.500000 0.941008 0.116503 I\n0.500000 0.558993 0.616503 I\n0.500000 0.441007 0.383497 I\n0.000000 0.908847 0.713850 I\n0.000000 0.091153 0.286150 I\n0.000000 0.408847 0.786151 I\n0.000000 0.193899 0.554633 I\n0.000000 0.693900 0.945367 I\n",
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{
"id": "jvasp-10250",
"created_at": "2022-09-04T14:38:15.941523Z",
"updated_at": "2022-09-04T14:38:15.941547Z",
"structure_string": "Tl8 Si2 S8\n1.0\n7.264146 0.003583 2.191178\n2.267998 8.141493 0.912047\n-0.017006 0.005720 8.500543\nTl Si S\n8 2 8\ndirect\n0.486510 0.597757 0.372662 Tl\n0.581234 0.992936 0.245249 Tl\n0.081233 0.245249 0.992936 Tl\n0.552717 0.405729 0.981564 Tl\n0.052717 0.981563 0.405730 Tl\n0.576943 0.785731 0.786900 Tl\n0.076942 0.786900 0.785731 Tl\n-0.013491 0.372662 0.597758 Tl\n0.028921 0.619283 0.201251 Si\n0.528921 0.201250 0.619284 Si\n0.204382 0.780463 0.086762 S\n0.352234 0.050389 0.603235 S\n0.844344 0.720682 0.430516 S\n0.203919 0.379148 0.248139 S\n0.703919 0.248139 0.379148 S\n0.704382 0.086761 0.780464 S\n0.852235 0.603235 0.050390 S\n0.344343 0.430515 0.720682 S\n",
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{
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"created_at": "2022-09-04T14:36:12.801886Z",
"updated_at": "2022-09-04T14:36:12.801920Z",
"structure_string": "Tl16 Si4 Se16\n1.0\n6.936707 -0.019204 -0.914193\n-3.141073 6.249813 -0.165852\n-0.052306 0.003332 25.016677\nTl Si Se\n16 4 16\ndirect\n0.728551 0.349539 -0.000290 Tl\n0.271450 0.650461 0.000290 Tl\n0.150171 0.271159 0.499710 Tl\n0.433202 0.328382 0.321768 Tl\n0.506614 0.111434 0.178232 Tl\n0.566799 0.671618 0.678232 Tl\n0.493386 0.888566 0.821768 Tl\n0.103448 0.331746 0.164036 Tl\n0.667711 0.939412 0.335965 Tl\n0.896553 0.668254 0.835965 Tl\n0.332289 0.060588 0.664036 Tl\n0.000000 0.000000 0.000000 Tl\n0.500000 0.000000 0.500000 Tl\n0.082087 0.832087 0.250000 Tl\n0.917913 0.167913 0.750000 Tl\n0.849829 0.728840 0.500290 Tl\n0.935527 0.440383 0.623479 Si\n0.683097 0.687952 0.123479 Si\n0.064473 0.559617 0.376521 Si\n0.316903 0.312047 0.876521 Si\n0.609472 0.417687 0.582931 Se\n0.014418 0.604176 0.709904 Se\n0.018153 0.710092 0.117789 Se\n0.907696 0.099637 0.617789 Se\n0.981848 0.289908 0.882211 Se\n0.394272 0.304514 0.790096 Se\n0.793534 0.337990 0.422750 Se\n0.206466 0.662010 0.577250 Se\n0.584760 0.629216 0.922750 Se\n0.665245 0.973459 0.082931 Se\n0.390529 0.582313 0.417069 Se\n0.334755 0.026541 0.917069 Se\n0.415240 0.370784 0.077250 Se\n0.605728 0.695486 0.209904 Se\n0.092304 0.900363 0.382211 Se\n0.985582 0.395824 0.290096 Se\n",
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{
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"created_at": "2022-09-04T14:38:35.764087Z",
"updated_at": "2022-09-04T14:38:35.764105Z",
"structure_string": "Tl8 Sn2 Te6\n1.0\n7.770927 -0.000000 -4.356392\n-2.442198 7.377194 -4.356392\n0.019108 0.026452 9.143166\nTl Sn Te\n8 2 6\ndirect\n0.986223 0.486222 0.680694 Tl\n0.013777 0.513777 0.319306 Tl\n0.194471 0.986222 0.680694 Tl\n0.486223 0.694471 0.680694 Tl\n0.805529 0.013777 0.319307 Tl\n0.513778 0.305528 0.319306 Tl\n0.305528 0.805528 0.319306 Tl\n0.694472 0.194471 0.680694 Tl\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.335104 0.835103 -0.000000 Te\n0.835104 0.664896 0.000000 Te\n0.164896 0.335104 -0.000000 Te\n0.750000 0.749999 0.500000 Te\n0.250000 0.250000 0.500000 Te\n0.664896 0.164896 0.000000 Te\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Tl",
"Sn",
"Te"
],
"chemical_system": "Sn-Te-Tl",
"density": 8.329061142595796,
"density_atomic": 0.030421310608593936,
"volume": 525.9470969498614,
"volume_molar": 19.79579656340895,
"formula_full": "Tl8 Sn2 Te6",
"formula_reduced": "Tl4SnTe3",
"formula_anonymous": "AB3C4",
"energy_above_hull": 0.046599425,
"spacegroup": 140
}
]
}