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{
"id": "jvasp-112712",
"created_at": "2022-09-04T14:38:43.554887Z",
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"structure_string": "Sm8 Mg4 Se16\n1.0\n4.075679 -0.000000 0.000000\n0.000000 13.346747 0.000000\n-0.000000 -0.000000 14.275740\nSm Mg Se\n8 4 16\ndirect\n0.250000 0.118185 0.075007 Sm\n0.750000 0.881815 0.924993 Sm\n0.750000 0.381815 0.575007 Sm\n0.250000 0.618185 0.424993 Sm\n0.250000 0.138077 0.704029 Sm\n0.750000 0.861923 0.295971 Sm\n0.750000 0.361923 0.204029 Sm\n0.250000 0.638077 0.795971 Sm\n0.750000 0.608840 0.041135 Mg\n0.250000 0.391161 0.958865 Mg\n0.250000 0.891161 0.541135 Mg\n0.750000 0.108840 0.458865 Mg\n0.250000 0.736197 0.987568 Se\n0.750000 0.263804 0.012432 Se\n0.250000 0.724092 0.249659 Se\n0.750000 0.275908 0.750341 Se\n0.750000 0.775909 0.749659 Se\n0.250000 0.224092 0.250341 Se\n0.250000 0.529083 0.617471 Se\n0.250000 0.996299 0.383463 Se\n0.750000 0.970917 0.117471 Se\n0.250000 0.029083 0.882529 Se\n0.750000 0.503701 0.883463 Se\n0.250000 0.496299 0.116537 Se\n0.250000 0.236197 0.512432 Se\n0.750000 0.003701 0.616537 Se\n0.750000 0.470917 0.382529 Se\n0.750000 0.763804 0.487568 Se\n",
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{
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"structure_string": "Sr12 In4 P12\n1.0\n4.346039 0.000000 0.000000\n0.000000 12.862268 0.000000\n0.000000 0.000000 13.890282\nSr In P\n12 4 12\ndirect\n0.750000 0.644666 0.003610 Sr\n0.250000 0.773796 0.793208 Sr\n0.250000 0.855334 0.503610 Sr\n0.750000 0.144666 0.496389 Sr\n0.750000 0.927855 0.105120 Sr\n0.250000 0.355334 0.996389 Sr\n0.750000 0.726205 0.293208 Sr\n0.750000 0.427855 0.394880 Sr\n0.250000 0.572145 0.605120 Sr\n0.250000 0.072145 0.894880 Sr\n0.250000 0.273796 0.706791 Sr\n0.750000 0.226205 0.206791 Sr\n0.250000 0.552592 0.201518 In\n0.250000 0.052592 0.298482 In\n0.750000 0.947409 0.701518 In\n0.750000 0.447409 0.798482 In\n0.750000 0.256176 0.872317 P\n0.250000 0.596814 0.386237 P\n0.250000 0.096814 0.113763 P\n0.750000 0.403186 0.613763 P\n0.250000 0.243824 0.372317 P\n0.250000 0.547927 0.858126 P\n0.750000 0.452073 0.141873 P\n0.750000 0.952073 0.358127 P\n0.250000 0.047927 0.641873 P\n0.750000 0.756176 0.627683 P\n0.750000 0.903186 0.886237 P\n0.250000 0.743824 0.127683 P\n",
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{
"id": "jvasp-85034",
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"updated_at": "2022-09-04T14:37:10.405825Z",
"structure_string": "Hf2 V1 Rh1\n1.0\n-8.001886 -0.000004 -4.619899\n-8.713913 -0.041571 5.853168\n-5.552333 8.900726 0.377150\nHf V Rh\n2 1 1\ndirect\n0.753697 0.000000 0.000000 Hf\n0.246304 -0.000000 0.000000 Hf\n0.000000 0.000000 -0.000000 V\n0.500000 -0.000000 0.000000 Rh\n",
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{
"id": "jvasp-119440",
"created_at": "2022-09-04T14:38:52.501551Z",
"updated_at": "2022-09-04T14:38:52.501562Z",
"structure_string": "Y20 Cd6 Ru2\n1.0\n9.596412 -0.000000 0.000000\n-4.798206 8.310737 0.000000\n-0.000000 -0.000000 9.733806\nY Cd Ru\n20 6 2\ndirect\n0.000000 0.000000 0.500000 Y\n0.082497 0.541249 0.750000 Y\n0.458751 0.917503 0.750000 Y\n0.458751 0.541249 0.750000 Y\n0.917503 0.458752 0.250000 Y\n0.541248 0.082497 0.250000 Y\n0.541248 0.458752 0.250000 Y\n0.209606 0.419213 0.059626 Y\n0.209606 0.790394 0.059626 Y\n0.419213 0.209606 0.940374 Y\n0.580787 0.790394 0.059626 Y\n0.790394 0.209606 0.940374 Y\n0.790394 0.580787 0.940374 Y\n0.209606 0.790394 0.440374 Y\n0.209606 0.419213 0.440374 Y\n0.580787 0.790394 0.440374 Y\n0.000000 0.000000 0.000000 Y\n0.790394 0.580787 0.559626 Y\n0.419213 0.209606 0.559626 Y\n0.790394 0.209606 0.559626 Y\n0.884308 0.115692 0.250000 Cd\n0.884308 0.768618 0.250000 Cd\n0.231382 0.115692 0.250000 Cd\n0.115691 0.884309 0.750000 Cd\n0.115692 0.231382 0.750000 Cd\n0.768617 0.884309 0.750000 Cd\n0.333333 0.666667 0.250000 Ru\n0.666666 0.333333 0.750000 Ru\n",
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{
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"updated_at": "2022-09-04T14:36:07.104948Z",
"structure_string": "K4 Ba4 P4 S16\n1.0\n6.695719 -0.000000 0.000000\n0.000000 9.907851 0.000000\n0.000000 0.000000 11.697611\nK Ba P S\n4 4 4 16\ndirect\n0.250000 0.333820 0.108642 K\n0.750000 0.666180 0.891358 K\n0.750000 0.833820 0.391358 K\n0.250000 0.166180 0.608642 K\n0.250000 0.887723 0.144696 Ba\n0.750000 0.387723 0.355304 Ba\n0.250000 0.612276 0.644696 Ba\n0.750000 0.112277 0.855304 Ba\n0.750000 0.103033 0.182133 P\n0.250000 0.603033 0.317867 P\n0.750000 0.396967 0.682133 P\n0.250000 0.896967 0.817867 P\n0.250000 0.427423 0.414805 S\n0.498792 0.607990 0.215301 S\n0.998792 0.392010 0.784699 S\n0.501208 0.107990 0.284699 S\n0.501208 0.392010 0.784699 S\n0.250000 0.072577 0.914805 S\n0.001208 0.607990 0.215301 S\n0.998792 0.107990 0.284699 S\n0.250000 0.722932 0.915580 S\n0.750000 0.277068 0.084420 S\n0.001208 0.892010 0.715301 S\n0.250000 0.777068 0.415580 S\n0.750000 0.572577 0.585195 S\n0.750000 0.927423 0.085195 S\n0.498792 0.892010 0.715301 S\n0.750000 0.222932 0.584420 S\n",
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{
"id": "jvasp-96838",
"created_at": "2022-09-04T14:36:32.386291Z",
"updated_at": "2022-09-04T14:36:32.386323Z",
"structure_string": "Rb6 Mn6 Cl18\n1.0\n7.112998 0.000000 -0.000000\n-3.556499 6.160037 0.000000\n-0.000000 -0.000000 17.699645\nRb Mn Cl\n6 6 18\ndirect\n0.000000 0.000000 0.250000 Rb\n0.333333 0.666667 0.414311 Rb\n0.666667 0.333333 0.585689 Rb\n0.000000 0.000000 0.750000 Rb\n0.666667 0.333333 0.914311 Rb\n0.333333 0.666667 0.085689 Rb\n0.000000 0.000000 0.500000 Mn\n0.666667 0.333333 0.338615 Mn\n0.000000 0.000000 0.000000 Mn\n0.666667 0.333333 0.161385 Mn\n0.333333 0.666667 0.661384 Mn\n0.333333 0.666667 0.838615 Mn\n0.991406 0.495703 0.250000 Cl\n0.165898 0.331796 0.917773 Cl\n0.495703 0.504298 0.750000 Cl\n0.668205 0.834103 0.917773 Cl\n0.834102 0.165898 0.417773 Cl\n0.834102 0.668205 0.082227 Cl\n0.495703 0.991406 0.750000 Cl\n0.331796 0.165898 0.417773 Cl\n0.834102 0.165898 0.082227 Cl\n0.834102 0.668205 0.417773 Cl\n0.504297 0.495703 0.250000 Cl\n0.668205 0.834103 0.582227 Cl\n0.008595 0.504298 0.750000 Cl\n0.165898 0.834103 0.582227 Cl\n0.165898 0.331796 0.582227 Cl\n0.165898 0.834103 0.917773 Cl\n0.331796 0.165898 0.082227 Cl\n0.504297 0.008595 0.250000 Cl\n",
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{
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"created_at": "2022-09-04T14:35:42.382533Z",
"updated_at": "2022-09-04T14:35:42.382561Z",
"structure_string": "Sb1 S24 I3\n1.0\n12.651052 -0.040629 -7.010257\n-11.892353 4.315404 -7.010257\n-0.007211 -0.040629 14.463498\nSb S I\n1 24 3\ndirect\n0.348071 0.348071 0.348071 Sb\n0.443014 0.168783 0.443014 S\n0.761061 0.625495 0.373802 S\n0.625495 0.373802 0.761061 S\n0.373802 0.761061 0.625495 S\n0.373802 0.625495 0.761061 S\n0.625495 0.761061 0.373802 S\n0.761061 0.373802 0.625495 S\n0.616645 0.424839 0.081307 S\n0.424839 0.081308 0.616646 S\n0.081307 0.616645 0.424839 S\n0.081308 0.424839 0.616645 S\n0.424839 0.616645 0.081307 S\n0.616646 0.081308 0.424839 S\n0.867909 0.734526 0.248765 S\n0.734526 0.248766 0.867909 S\n0.248766 0.867909 0.734526 S\n0.248766 0.734526 0.867909 S\n0.734526 0.867909 0.248765 S\n0.867909 0.248766 0.734526 S\n-0.016494 0.585844 0.585844 S\n0.585844 0.585844 -0.016495 S\n0.585845 -0.016494 0.585845 S\n0.443014 0.443014 0.168783 S\n0.168783 0.443014 0.443014 S\n0.118173 0.951064 0.951064 I\n0.951064 0.951064 0.118173 I\n0.951065 0.118173 0.951065 I\n",
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{
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"structure_string": "Ga8 Bi4 Se16\n1.0\n7.810061 0.000000 0.000000\n0.000000 7.810061 0.000000\n0.000000 0.000000 12.710332\nGa Bi Se\n8 4 16\ndirect\n0.500000 0.000000 0.750000 Ga\n0.000000 0.500000 0.750000 Ga\n0.000000 0.500000 0.000000 Ga\n0.000000 0.500000 0.250000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.000000 0.250000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.625578 Bi\n0.500000 0.500000 0.374422 Bi\n0.000000 0.000000 0.874422 Bi\n0.000000 0.000000 0.125578 Bi\n0.339549 0.177439 0.875398 Se\n0.822561 0.660450 0.124601 Se\n0.839549 0.322561 0.375399 Se\n0.177439 0.660450 0.875398 Se\n0.322561 0.839549 0.624601 Se\n0.177439 0.339549 0.124601 Se\n0.660450 0.177439 0.124601 Se\n0.160451 0.322561 0.624601 Se\n0.822561 0.339549 0.875398 Se\n0.677439 0.160451 0.624601 Se\n0.160451 0.677439 0.375399 Se\n0.839549 0.677439 0.624601 Se\n0.322561 0.160451 0.375399 Se\n0.660450 0.822561 0.875398 Se\n0.677439 0.839549 0.375399 Se\n0.339549 0.822561 0.124601 Se\n",
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"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",
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{
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"created_at": "2022-09-04T14:38:06.877594Z",
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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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{
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"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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"id": "jvasp-32680",
"created_at": "2022-09-04T14:37:05.145751Z",
"updated_at": "2022-09-04T14:37:05.145771Z",
"structure_string": "Al4 Bi4 S4 Cl16\n1.0\n9.560944 -0.033282 -3.033233\n-5.129625 8.068440 -3.033231\n0.018356 0.033281 10.030544\nAl Bi S Cl\n4 4 4 16\ndirect\n0.976332 0.709229 0.124804 Al\n0.290771 0.415576 0.267104 Al\n0.584424 0.851528 0.875196 Al\n0.148472 0.023668 0.732896 Al\n0.932576 0.213301 0.406662 Bi\n0.474086 0.067424 0.280723 Bi\n0.806636 0.525914 0.593338 Bi\n0.786699 0.193363 0.719277 Bi\n0.566484 0.263615 0.585759 S\n0.677855 0.980726 0.414241 S\n0.019274 0.433515 0.697129 S\n0.736384 0.322145 0.302871 S\n0.589622 0.634055 0.777425 Cl\n0.085625 0.775398 0.582447 Cl\n0.187803 0.410378 0.044432 Cl\n0.365945 0.143371 0.955567 Cl\n0.192952 0.503179 0.417553 Cl\n0.496821 0.914375 0.689773 Cl\n0.920841 0.969098 0.744378 Cl\n0.224601 0.807048 0.310227 Cl\n0.224721 0.176464 0.255622 Cl\n0.196188 0.179780 0.621757 Cl\n0.558022 0.574432 0.378242 Cl\n0.030902 0.775279 0.951743 Cl\n0.820219 0.441977 0.016408 Cl\n0.425568 0.803812 0.983592 Cl\n0.823536 0.079159 0.048257 Cl\n0.856629 0.812197 0.222574 Cl\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Al",
"Bi",
"S",
"Cl"
],
"chemical_system": "Al-Bi-Cl-S",
"density": 3.5170868746719117,
"density_atomic": 0.03617585633240647,
"volume": 773.9968818628212,
"volume_molar": 16.64685060849643,
"formula_full": "Al4 Bi4 S4 Cl16",
"formula_reduced": "AlBiSCl4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 0.6207261957142861,
"spacegroup": 82
}
]
}