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{
"id": "jvasp-41753",
"created_at": "2022-09-04T14:37:28.421840Z",
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"structure_string": "Rb6 Ge2 P2 Se14\n1.0\n-7.264687 -0.013952 0.017203\n3.596363 9.052565 -0.101900\n-0.074617 -2.336050 -11.700006\nRb Ge P Se\n6 2 2 14\ndirect\n0.933089 0.474256 0.209169 Rb\n0.066913 0.525745 0.790831 Rb\n0.315143 0.125609 0.603558 Rb\n0.684858 0.874392 0.396443 Rb\n0.386551 0.196982 0.986229 Rb\n0.613451 0.803019 0.013771 Rb\n0.601961 0.560705 0.630664 Ge\n0.398041 0.439296 0.369336 Ge\n0.768857 0.072217 0.780482 P\n0.231145 0.927784 0.219518 P\n0.456490 0.922855 0.776461 Se\n0.543511 0.077146 0.223540 Se\n0.466989 0.522407 0.198628 Se\n0.533013 0.477594 0.801373 Se\n0.344465 0.609298 0.533076 Se\n0.655537 0.390703 0.466925 Se\n0.107570 0.772879 0.054350 Se\n0.925572 0.763772 0.632544 Se\n0.037200 0.064528 0.191874 Se\n0.962802 0.935473 0.808126 Se\n0.844664 0.172547 0.627759 Se\n0.892432 0.227122 0.945651 Se\n0.074429 0.236229 0.367456 Se\n0.155338 0.827454 0.372242 Se\n",
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{
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{
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"created_at": "2022-09-04T14:38:40.591033Z",
"updated_at": "2022-09-04T14:38:40.591059Z",
"structure_string": "Sr4 Ca2 I12\n1.0\n8.410366 -0.013638 0.447800\n-4.471051 7.123493 0.447800\n-0.156929 -0.283233 12.843150\nSr Ca I\n4 2 12\ndirect\n0.295629 0.583673 0.575256 Sr\n0.416328 0.704371 0.924744 Sr\n0.583673 0.295629 0.075256 Sr\n0.704371 0.416327 0.424744 Sr\n-0.013760 0.013760 0.250000 Ca\n0.013760 -0.013759 0.750000 Ca\n0.986835 0.257095 0.432591 I\n0.742905 0.013166 0.067409 I\n0.621415 0.933026 0.694658 I\n0.411396 0.276501 0.628966 I\n0.588605 0.723499 0.371034 I\n0.013166 0.742904 0.567409 I\n0.257096 0.986834 0.932591 I\n0.066974 0.378585 0.805342 I\n0.933027 0.621414 0.194658 I\n0.276501 0.411395 0.128966 I\n0.378585 0.066973 0.305342 I\n0.723500 0.588605 0.871034 I\n",
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{
"id": "jvasp-59059",
"created_at": "2022-09-04T14:38:33.869802Z",
"updated_at": "2022-09-04T14:38:33.869832Z",
"structure_string": "Sr8 I12 O2\n1.0\n5.246899 -9.087895 0.000000\n5.246899 9.087895 -0.000000\n0.000000 -0.000000 8.085699\nSr I O\n8 12 2\ndirect\n0.205750 0.411499 0.512350 Sr\n0.794251 0.205750 0.012350 Sr\n0.666667 0.333333 0.622295 Sr\n0.588501 0.794251 0.512350 Sr\n0.205750 0.794251 0.512350 Sr\n0.411499 0.205750 0.012350 Sr\n0.794251 0.588501 0.012350 Sr\n0.333333 0.666667 0.122295 Sr\n0.070348 0.535174 0.818622 I\n0.464826 0.535174 0.818622 I\n0.134393 0.268787 0.134235 I\n0.268787 0.134393 0.634235 I\n0.865607 0.134393 0.634235 I\n0.134393 0.865607 0.134235 I\n0.464826 0.929652 0.818622 I\n0.865607 0.731213 0.634235 I\n0.535174 0.464826 0.318622 I\n0.929652 0.464826 0.318622 I\n0.535174 0.070348 0.318622 I\n0.731213 0.865607 0.134235 I\n0.666667 0.333333 0.918764 O\n0.333333 0.666667 0.418764 O\n",
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{
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"created_at": "2022-09-04T14:37:17.284879Z",
"updated_at": "2022-09-04T14:37:17.284903Z",
"structure_string": "Tb12 Si4 Br12\n1.0\n9.433429 -0.000000 -3.335220\n-4.716714 8.169589 -3.335220\n-0.000000 -0.000000 10.005662\nTb Si Br\n12 4 12\ndirect\n0.478402 0.489201 0.239201 Tb\n0.239201 0.478401 0.489201 Tb\n0.489201 0.239201 0.478401 Tb\n0.239201 0.260799 0.750000 Tb\n0.750000 0.239201 0.260799 Tb\n0.750000 0.010799 0.489201 Tb\n0.260799 0.010799 0.021599 Tb\n0.260799 0.750000 0.239201 Tb\n0.010799 0.489201 0.750000 Tb\n0.010799 0.021599 0.260799 Tb\n0.021599 0.260799 0.010799 Tb\n0.489202 0.750000 0.010799 Tb\n0.500000 0.000000 0.250000 Si\n0.250000 0.250000 0.250000 Si\n0.250000 0.500000 0.000000 Si\n0.000000 0.250000 0.500000 Si\n0.507237 0.757236 0.514471 Br\n0.742764 0.250000 0.757236 Br\n0.757237 0.742764 0.250000 Br\n0.514472 0.507236 0.757236 Br\n0.985529 0.742764 0.992764 Br\n0.742764 0.992764 0.985529 Br\n0.757237 0.514471 0.507236 Br\n0.507236 0.250000 0.992764 Br\n0.992764 0.507236 0.250000 Br\n0.250000 0.757236 0.742764 Br\n0.250001 0.992764 0.507236 Br\n0.992764 0.985529 0.742764 Br\n",
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{
"id": "jvasp-120530",
"created_at": "2022-09-04T14:38:52.559506Z",
"updated_at": "2022-09-04T14:38:52.559530Z",
"structure_string": "K4 Ag6 Sb6 S14\n1.0\n13.237749 0.061329 0.000000\n-10.137585 8.512997 0.000000\n-0.000000 -0.000000 6.810045\nK Ag Sb S\n4 6 6 14\ndirect\n0.485759 0.899512 0.686601 K\n0.899511 0.485759 0.686601 K\n0.514241 0.100489 0.186602 K\n0.100489 0.514242 0.186602 K\n0.682068 0.682068 0.366343 Ag\n0.317932 0.317932 0.866342 Ag\n0.403384 0.585998 0.629420 Ag\n0.585998 0.403384 0.629420 Ag\n0.596616 0.414002 0.129420 Ag\n0.414002 0.596616 0.129420 Ag\n0.152652 0.152652 0.330905 Sb\n0.761034 0.017485 0.188371 Sb\n0.847348 0.847348 0.830904 Sb\n0.238966 0.982515 0.688371 Sb\n0.982515 0.238966 0.688371 Sb\n0.017485 0.761035 0.188371 Sb\n0.696105 0.846947 0.613984 S\n0.846946 0.696106 0.613984 S\n0.477537 0.823536 0.195821 S\n0.823536 0.477538 0.195821 S\n0.522463 0.176464 0.695821 S\n0.176464 0.522463 0.695821 S\n0.801832 0.183643 0.928816 S\n0.198169 0.816358 0.428817 S\n0.816358 0.198169 0.428817 S\n0.385031 0.385031 0.518231 S\n0.614969 0.614969 0.018231 S\n0.153054 0.303895 0.113984 S\n0.183642 0.801832 0.928816 S\n0.303895 0.153054 0.113984 S\n",
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"structure_string": "Al8 Bi4 Se16\n1.0\n7.836838 0.000000 0.000000\n0.000000 7.836838 0.000000\n0.000000 -0.000000 12.583271\nAl Bi Se\n8 4 16\ndirect\n0.000000 0.500000 0.250000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.500000 0.750000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.750000 Al\n0.500000 0.000000 0.250000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.626323 Bi\n0.500000 0.500000 0.873677 Bi\n0.500000 0.500000 0.126323 Bi\n0.000000 0.000000 0.373677 Bi\n0.840547 0.673146 0.124698 Se\n0.159453 0.673146 0.875302 Se\n0.673146 0.840547 0.875302 Se\n0.173146 0.659453 0.375302 Se\n0.673146 0.159453 0.124698 Se\n0.826854 0.659453 0.624698 Se\n0.826854 0.340547 0.375302 Se\n0.326854 0.159453 0.875302 Se\n0.173146 0.340547 0.624698 Se\n0.326854 0.840547 0.124698 Se\n0.659453 0.826854 0.375302 Se\n0.840547 0.326854 0.875302 Se\n0.159453 0.326854 0.124698 Se\n0.340547 0.173146 0.375302 Se\n0.340547 0.826854 0.624698 Se\n0.659453 0.173146 0.624698 Se\n",
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"created_at": "2022-09-04T14:37:49.204178Z",
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"structure_string": "Al8 Bi4 Se16\n1.0\n7.836838 0.000000 0.000000\n0.000000 7.836838 0.000000\n0.000000 0.000000 12.583271\nAl Bi Se\n8 4 16\ndirect\n0.000000 0.500000 0.750000 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.250000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.000000 0.250000 Al\n0.500000 0.000000 0.750000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.126323 Bi\n0.500000 0.500000 0.373677 Bi\n0.500000 0.500000 0.626323 Bi\n0.000000 0.000000 0.873677 Bi\n0.840547 0.673147 0.624698 Se\n0.159453 0.673147 0.375302 Se\n0.673147 0.840547 0.375302 Se\n0.173146 0.659453 0.875302 Se\n0.673147 0.159453 0.624698 Se\n0.826854 0.659453 0.124698 Se\n0.826854 0.340547 0.875302 Se\n0.326854 0.159453 0.375302 Se\n0.173146 0.340547 0.124698 Se\n0.326854 0.840547 0.624698 Se\n0.659453 0.826854 0.875302 Se\n0.840547 0.326854 0.375302 Se\n0.159453 0.326854 0.624698 Se\n0.340547 0.173146 0.875302 Se\n0.340547 0.826854 0.124698 Se\n0.659453 0.173146 0.124698 Se\n",
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{
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{
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"created_at": "2022-09-04T14:37:06.992977Z",
"updated_at": "2022-09-04T14:37:06.993003Z",
"structure_string": "Rb4 Te2 I12\n1.0\n7.945247 -0.000000 0.000000\n0.000000 7.945247 0.000000\n0.000000 -0.000000 12.262731\nRb Te I\n4 2 12\ndirect\n0.000000 0.500000 0.250000 Rb\n0.500000 0.000000 0.250000 Rb\n0.000000 0.500000 0.750000 Rb\n0.500000 0.000000 0.750000 Rb\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.794685 0.686337 0.000000 I\n0.294685 0.813663 0.500000 I\n0.705316 0.186337 0.500000 I\n0.313663 0.794685 0.000000 I\n0.686337 0.205316 0.000000 I\n0.000000 0.000000 0.756447 I\n0.500000 0.500000 0.743553 I\n0.813663 0.705316 0.500000 I\n0.500000 0.500000 0.256447 I\n0.000000 0.000000 0.243552 I\n0.205316 0.313663 0.000000 I\n0.186337 0.294685 0.500000 I\n",
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"structure_string": "Ta4 I16\n1.0\n7.090259 0.016585 0.003871\n2.662107 10.159138 1.930245\n-0.041479 0.003492 10.761142\nTa I\n4 16\ndirect\n0.114057 0.911494 0.834464 Ta\n0.885943 0.088506 0.165536 Ta\n0.188796 0.671654 0.720479 Ta\n0.811204 0.328347 0.279520 Ta\n0.920222 0.542875 0.663862 I\n0.654546 0.291409 0.504669 I\n0.969266 0.321197 0.029364 I\n0.752685 0.053495 0.921800 I\n0.510116 0.238766 0.169879 I\n0.125192 0.095406 0.364969 I\n0.030734 0.678803 0.970636 I\n0.079778 0.457126 0.336137 I\n0.345454 0.708592 0.495331 I\n0.795818 0.869342 0.284734 I\n0.204182 0.130659 0.715265 I\n0.874808 0.904594 0.635030 I\n0.489884 0.761235 0.830121 I\n0.247315 0.946506 0.078199 I\n0.430567 0.427270 0.812693 I\n0.569433 0.572730 0.187306 I\n",
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],
"chemical_system": "I-Ta",
"density": 5.904322541913758,
"density_atomic": 0.025819365061176783,
"volume": 774.6123869665929,
"volume_molar": 23.32412414376206,
"formula_full": "Ta4 I16",
"formula_reduced": "TaI4",
"formula_anonymous": "AB4",
"energy_above_hull": 1.0681468599999993,
"spacegroup": 2
},
{
"id": "jvasp-40166",
"created_at": "2022-09-04T14:37:57.934130Z",
"updated_at": "2022-09-04T14:37:57.934161Z",
"structure_string": "K4 P4 Pd4 S16\n1.0\n8.634936 -0.000000 0.000000\n0.000000 8.634936 0.000000\n0.000000 0.000000 10.397816\nK P Pd S\n4 4 4 16\ndirect\n0.000000 0.500000 0.750000 K\n0.500000 0.000000 0.750000 K\n0.500000 0.000000 0.250000 K\n0.000000 0.500000 0.250000 K\n0.749234 0.749234 0.000000 P\n0.250766 0.250766 0.000000 P\n0.249234 0.750767 0.500000 P\n0.750767 0.249234 0.500000 P\n0.000000 0.000000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.228838 0.512581 0.500000 S\n0.771162 0.487419 0.500000 S\n0.012581 0.271162 0.000000 S\n0.987419 0.728838 0.000000 S\n0.487419 0.771162 0.500000 S\n0.512581 0.228838 0.500000 S\n0.857219 0.142781 0.653096 S\n0.642781 0.642781 0.153096 S\n0.357219 0.357219 0.846905 S\n0.642781 0.642781 0.846905 S\n0.857219 0.142781 0.346905 S\n0.142781 0.857219 0.346905 S\n0.271162 0.012581 0.000000 S\n0.357219 0.357219 0.153096 S\n0.142781 0.857219 0.653096 S\n0.728838 0.987419 0.000000 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"P",
"Pd",
"S"
],
"chemical_system": "K-P-Pd-S",
"density": 2.6109308372691884,
"density_atomic": 0.03611583476493544,
"volume": 775.2832014611209,
"volume_molar": 16.674516314508242,
"formula_full": "K4 P4 Pd4 S16",
"formula_reduced": "KPPdS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.747599885714286,
"spacegroup": 136
}
]
}