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{
"id": "jvasp-91355",
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"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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{
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"structure_string": "Tl2 Pb2 I6\n1.0\n4.638790 0.000000 0.000000\n-2.319395 7.505669 0.000000\n0.000000 -0.000000 11.895470\nTl Pb I\n2 2 6\ndirect\n0.247727 0.495456 0.750000 Tl\n0.752271 0.504544 0.250000 Tl\n0.000000 0.000000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.079917 0.159833 0.250000 I\n0.920082 0.840167 0.750000 I\n0.644368 0.288737 0.557896 I\n0.355631 0.711263 0.442104 I\n0.644368 0.288737 0.942104 I\n0.355631 0.711263 0.057896 I\n",
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{
"id": "jvasp-104683",
"created_at": "2022-09-04T14:36:44.373571Z",
"updated_at": "2022-09-04T14:36:44.373600Z",
"structure_string": "Th1 Pb1 I6\n1.0\n7.338751 0.107199 0.000000\n-6.067850 4.129159 0.000000\n-0.000000 -0.000000 10.058991\nTh Pb I\n1 1 6\ndirect\n0.237195 0.762806 0.500000 Th\n0.764285 0.235715 -0.000000 Pb\n0.143330 0.856671 0.797754 I\n0.853632 0.146369 0.677043 I\n0.143330 0.856671 0.202246 I\n0.853632 0.146369 0.322957 I\n0.427019 0.572982 -0.000000 I\n0.575479 0.424521 0.500000 I\n",
"nsites": 8,
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],
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"density": 6.403376040038904,
"density_atomic": 0.025693785173862595,
"volume": 311.35934023991626,
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"formula_full": "Th1 Pb1 I6",
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{
"id": "jvasp-12486",
"created_at": "2022-09-04T14:38:06.183432Z",
"updated_at": "2022-09-04T14:38:06.183446Z",
"structure_string": "Pb5 S2 I6\n1.0\n4.467326 0.000000 -0.000000\n-2.233664 7.180958 -1.013703\n-0.000000 0.005899 14.766325\nPb S I\n5 2 6\ndirect\n0.784663 0.569325 0.238771 Pb\n0.873377 0.746751 0.536624 Pb\n0.126625 0.253250 0.463377 Pb\n0.215338 0.430676 0.761229 Pb\n0.000000 0.000000 0.000000 Pb\n0.719415 0.438829 0.404414 S\n0.280587 0.561171 0.595587 S\n0.362792 0.725583 0.064643 I\n0.572147 0.144292 0.644723 I\n0.119546 0.239092 0.203007 I\n0.637209 0.274417 0.935358 I\n0.427855 0.855709 0.355278 I\n0.880456 0.760909 0.796993 I\n",
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"density": 6.525269418155146,
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"volume": 473.72570023010934,
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"formula_anonymous": "A2B5C6",
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"spacegroup": 12
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{
"id": "jvasp-29529",
"created_at": "2022-09-04T14:38:04.098451Z",
"updated_at": "2022-09-04T14:38:04.098468Z",
"structure_string": "Pb7 I14\n1.0\n4.589174 -0.000000 -0.000000\n-2.294586 3.974341 0.000000\n-0.000000 -0.000000 49.286415\nPb I\n7 14\ndirect\n0.333332 0.666667 0.180921 Pb\n0.333332 0.666667 0.466349 Pb\n0.000000 0.000000 0.895024 Pb\n0.333332 0.666667 0.751779 Pb\n0.333332 0.666667 0.609018 Pb\n0.333332 0.666667 0.323707 Pb\n0.333332 0.666667 0.038193 Pb\n0.666666 0.333333 0.219360 I\n0.000000 0.000000 0.285273 I\n0.000000 0.000000 0.570590 I\n0.666666 0.333333 0.647451 I\n0.000000 0.000000 0.999769 I\n0.333332 0.666667 0.856587 I\n0.666666 0.333333 0.790215 I\n0.000000 0.000000 0.142488 I\n0.666666 0.333333 0.504778 I\n0.666666 0.333333 0.076636 I\n0.000000 0.000000 0.427923 I\n0.666666 0.333333 0.933468 I\n0.666666 0.333333 0.362135 I\n0.000000 0.000000 0.713334 I\n",
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{
"id": "jvasp-161",
"created_at": "2022-09-04T14:36:09.642135Z",
"updated_at": "2022-09-04T14:36:09.642161Z",
"structure_string": "Pb1 I2\n1.0\n4.400231 0.024530 6.163910\n1.992219 3.923482 6.163910\n0.039717 0.024530 7.573259\nPb I\n1 2\ndirect\n0.000000 0.000000 0.000000 Pb\n0.755806 0.755805 0.755805 I\n0.244195 0.244195 0.244195 I\n",
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"spacegroup": 166
},
{
"id": "jvasp-5173",
"created_at": "2022-09-04T14:35:49.916157Z",
"updated_at": "2022-09-04T14:35:49.916175Z",
"structure_string": "Pb1 I2\n1.0\n2.294241 -3.973743 0.000000\n2.294241 3.973743 0.000000\n0.000000 -0.000000 7.030431\nPb I\n1 2\ndirect\n0.000000 0.000000 0.000000 Pb\n0.333333 0.666667 0.269404 I\n0.666667 0.333333 0.730596 I\n",
"nsites": 3,
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{
"id": "jvasp-29527",
"created_at": "2022-09-04T14:37:50.646619Z",
"updated_at": "2022-09-04T14:37:50.646639Z",
"structure_string": "Pb3 I6\n1.0\n4.585485 -0.000000 -0.000000\n-2.292742 3.971146 -0.000000\n-0.000000 -0.000000 21.147016\nPb I\n3 6\ndirect\n0.666667 0.333333 0.666613 Pb\n0.000000 0.000000 0.333094 Pb\n0.000000 0.000000 0.000272 Pb\n0.333333 0.666668 0.422738 I\n0.333333 0.666668 0.089963 I\n0.000000 0.000000 0.576974 I\n0.666667 0.333333 0.910636 I\n0.666667 0.333333 0.243428 I\n0.333333 0.666668 0.756283 I\n",
"nsites": 9,
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{
"id": "jvasp-29946",
"created_at": "2022-09-04T14:38:13.946194Z",
"updated_at": "2022-09-04T14:38:13.946223Z",
"structure_string": "Pb3 I6\n1.0\n4.846493 0.171701 20.755236\n2.536486 4.133307 20.755236\n0.294463 0.171701 21.311537\nPb I\n3 6\ndirect\n0.000000 0.000000 0.000000 Pb\n0.555463 0.555464 0.555464 Pb\n0.444536 0.444537 0.444537 Pb\n0.081334 0.081334 0.081334 I\n0.303451 0.303452 0.303452 I\n0.807757 0.807758 0.807758 I\n0.192242 0.192242 0.192242 I\n0.918665 0.918667 0.918667 I\n0.696548 0.696549 0.696549 I\n",
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{
"id": "jvasp-29542",
"created_at": "2022-09-04T14:38:01.546528Z",
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"structure_string": "Pb4 I8\n1.0\n4.585933 0.000000 -0.000000\n-2.292966 3.971535 0.000000\n0.000000 -0.000000 28.176453\nPb I\n4 8\ndirect\n0.333333 0.666668 0.750176 Pb\n0.333333 0.666668 -0.000181 Pb\n0.666667 0.333333 0.250176 Pb\n0.666667 0.333333 0.499819 Pb\n0.333333 0.666668 0.182916 I\n0.000000 0.000000 0.817471 I\n0.000000 0.000000 0.067093 I\n0.666667 0.333333 0.932525 I\n0.666667 0.333333 0.682916 I\n0.000000 0.000000 0.317471 I\n0.333333 0.666668 0.432525 I\n0.000000 0.000000 0.567093 I\n",
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"formula_full": "Pb4 I8",
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{
"id": "jvasp-29528",
"created_at": "2022-09-04T14:37:56.918094Z",
"updated_at": "2022-09-04T14:37:56.918125Z",
"structure_string": "Pb5 I10\n1.0\n4.588677 -0.000000 -0.000000\n-2.294339 3.973912 -0.000000\n0.000000 0.000000 35.214740\nPb I\n5 10\ndirect\n-0.000000 -0.000000 0.853002 Pb\n0.333333 0.666667 0.452924 Pb\n0.333333 0.666667 0.652641 Pb\n0.333333 0.666667 0.253090 Pb\n0.333333 0.666667 0.053336 Pb\n0.666667 0.333333 0.107152 I\n0.666667 0.333333 0.706430 I\n-0.000000 -0.000000 0.199287 I\n0.333333 0.666667 0.799205 I\n0.666667 0.333333 0.506718 I\n0.000000 0.000000 -0.000441 I\n0.666667 0.333333 0.306891 I\n0.666667 0.333333 0.906809 I\n-0.000000 -0.000000 0.399124 I\n-0.000000 -0.000000 0.598832 I\n",
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{
"id": "jvasp-29539",
"created_at": "2022-09-04T14:38:03.267397Z",
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"structure_string": "Pb2 I4\n1.0\n4.583858 0.000000 -0.000000\n-2.291930 3.969738 -0.000000\n0.000000 0.000000 14.124450\nPb I\n2 4\ndirect\n0.666667 0.333333 0.499987 Pb\n0.333333 0.666667 -0.000013 Pb\n0.666667 0.333333 0.865690 I\n0.000000 0.000000 0.134324 I\n0.000000 0.000000 0.634324 I\n0.333333 0.666667 0.365690 I\n",
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}