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{
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"structure_string": "Sm4 Co14 B6\n1.0\n5.061380 -0.000000 0.000000\n-2.530690 4.383284 0.000000\n-0.000000 -0.000000 12.778825\nSm Co B\n4 14 6\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.260108 Sm\n0.000000 0.000000 0.739892 Sm\n-0.000000 0.500000 0.615873 Co\n0.500000 0.500000 0.615873 Co\n0.500000 0.000000 0.615873 Co\n-0.000000 0.500000 0.384127 Co\n0.500000 0.500000 0.384127 Co\n0.500000 0.000000 0.384127 Co\n-0.000000 0.500000 0.845534 Co\n0.500000 0.000000 0.845534 Co\n-0.000000 0.500000 0.154466 Co\n0.500000 0.500000 0.154466 Co\n0.500000 0.000000 0.154466 Co\n0.666667 0.333333 0.000000 Co\n0.333333 0.666666 0.000000 Co\n0.500000 0.500000 0.845534 Co\n0.666667 0.333333 0.732354 B\n0.333333 0.666666 0.500000 B\n0.666667 0.333333 0.500000 B\n0.333333 0.666666 0.267646 B\n0.666667 0.333333 0.267646 B\n0.333333 0.666666 0.732354 B\n",
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{
"id": "jvasp-97390",
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"updated_at": "2022-09-04T14:35:57.098800Z",
"structure_string": "Sm8 Ge8 Pt8\n1.0\n4.450120 0.000000 0.000000\n0.000000 7.659283 0.000000\n0.000000 0.000000 14.385406\nSm Ge Pt\n8 8 8\ndirect\n0.750000 0.210046 0.998032 Sm\n0.250000 0.789953 0.001969 Sm\n0.750000 0.210046 0.501969 Sm\n0.250000 0.789953 0.498031 Sm\n0.750000 0.292568 0.250000 Sm\n0.250000 0.707431 0.750000 Sm\n0.750000 0.295479 0.750000 Sm\n0.250000 0.704520 0.250000 Sm\n0.250000 0.088935 0.654519 Ge\n0.750000 0.911065 0.345482 Ge\n0.250000 0.410074 0.398002 Ge\n0.750000 0.589926 0.601998 Ge\n0.250000 0.410074 0.101998 Ge\n0.750000 0.589926 0.898002 Ge\n0.250000 0.088935 0.845482 Ge\n0.750000 0.911065 0.154518 Ge\n0.250000 0.417233 0.900920 Pt\n0.250000 0.417233 0.599081 Pt\n0.750000 0.582767 0.400920 Pt\n0.750000 0.921088 0.640672 Pt\n0.250000 0.078911 0.140672 Pt\n0.750000 0.921088 0.859328 Pt\n0.750000 0.582767 0.099080 Pt\n0.250000 0.078911 0.359328 Pt\n",
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{
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"updated_at": "2022-09-04T14:36:04.547971Z",
"structure_string": "Li4 Mn4 B4 O12\n1.0\n5.197320 0.006479 0.015906\n2.585275 4.508717 -0.015906\n-0.183562 0.316396 10.342163\nLi Mn B O\n4 4 4 12\ndirect\n0.321393 0.652082 0.333174 Li\n0.347919 0.678609 0.833174 Li\n0.652499 0.337241 0.583298 Li\n0.662760 0.347502 0.083298 Li\n0.331098 0.000633 0.115810 Mn\n0.676209 0.007046 0.865644 Mn\n0.992955 0.323792 0.365644 Mn\n-0.000632 0.668903 0.615810 Mn\n0.657159 0.998316 0.374203 B\n0.997370 0.665504 0.124004 B\n0.001685 0.342842 0.874203 B\n0.334496 0.002631 0.624004 B\n0.751252 0.933017 0.084008 O\n0.066984 0.248749 0.584008 O\n0.255564 0.068629 0.902274 O\n0.031030 0.583908 0.834970 O\n0.581278 0.034231 0.652769 O\n0.272992 0.641396 0.138826 O\n0.358605 0.727009 0.638826 O\n0.628687 0.275131 0.389116 O\n0.724870 0.371315 0.889116 O\n0.416094 0.968971 0.334970 O\n0.965770 0.418723 0.152769 O\n0.931372 0.744437 0.402274 O\n",
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{
"id": "jvasp-89227",
"created_at": "2022-09-04T14:36:01.149536Z",
"updated_at": "2022-09-04T14:36:01.149563Z",
"structure_string": "Na2 Th4 F18\n1.0\n7.185680 0.027194 -2.450261\n-3.671602 6.176898 -2.450261\n-0.015403 -0.027194 7.591938\nNa Th F\n2 4 18\ndirect\n0.500000 0.000000 0.500000 Na\n0.000001 0.500001 0.500001 Na\n0.990911 0.990911 0.371343 Th\n0.380432 0.009089 -0.000000 Th\n0.619569 0.619568 0.628658 Th\n0.009089 0.380432 0.000000 Th\n0.001173 0.650480 0.255887 F\n0.394594 0.745286 0.744114 F\n0.605407 0.349520 0.350693 F\n0.650480 0.001173 0.255887 F\n0.745286 0.394593 0.744114 F\n0.998828 0.254714 0.649308 F\n0.333605 0.333605 0.577686 F\n0.000001 0.760888 0.760888 F\n0.239113 0.000000 0.239113 F\n0.760887 0.000000 0.760887 F\n0.000000 0.239114 0.239114 F\n0.254715 0.998828 0.649308 F\n0.349520 0.605407 0.350693 F\n0.755919 0.755919 0.422315 F\n0.244081 0.666395 0.000000 F\n0.666395 0.244081 -0.000000 F\n0.226123 0.226122 0.000000 F\n0.773878 0.773877 0.000000 F\n",
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{
"id": "jvasp-97366",
"created_at": "2022-09-04T14:35:53.025500Z",
"updated_at": "2022-09-04T14:35:53.025530Z",
"structure_string": "K4 Tl4 Br16\n1.0\n7.972900 -0.000000 0.000000\n0.000000 10.268482 0.000000\n0.000000 0.000000 10.444753\nK Tl Br\n4 4 16\ndirect\n0.177332 0.250000 0.750000 K\n0.322668 0.750000 0.750000 K\n0.822668 0.750000 0.250000 K\n0.677333 0.250000 0.250000 K\n0.750000 0.000000 0.825567 Tl\n0.750000 0.500000 0.674433 Tl\n0.250000 0.500000 0.325567 Tl\n0.250000 0.000000 0.174433 Tl\n0.639355 0.801551 0.961116 Br\n0.639355 0.698449 0.538884 Br\n0.860645 0.301551 0.538884 Br\n0.139355 0.698449 0.461116 Br\n0.989795 0.045944 0.325125 Br\n0.989795 0.454056 0.174874 Br\n0.510205 0.545944 0.174874 Br\n0.510205 0.954056 0.325125 Br\n0.010205 0.954056 0.674874 Br\n0.010205 0.545944 0.825125 Br\n0.489795 0.454056 0.825125 Br\n0.489795 0.045944 0.674874 Br\n0.360645 0.301551 0.461116 Br\n0.360645 0.198449 0.038884 Br\n0.139355 0.801551 0.038884 Br\n0.860645 0.198449 0.961116 Br\n",
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{
"id": "jvasp-98004",
"created_at": "2022-09-04T14:36:06.496214Z",
"updated_at": "2022-09-04T14:36:06.496240Z",
"structure_string": "Ca6 Mn4 O14\n1.0\n5.182445 0.000000 -1.409989\n0.000000 5.257465 0.000000\n-0.085008 -0.000000 9.916639\nCa Mn O\n6 4 14\ndirect\n0.553158 0.750001 0.629304 Ca\n0.923854 0.750001 0.370696 Ca\n0.076145 0.250000 0.629304 Ca\n0.446841 0.250000 0.370696 Ca\n0.744380 0.750001 -0.000000 Ca\n0.255619 0.250000 -0.000000 Ca\n0.150212 0.750001 0.802560 Mn\n0.849787 0.250000 0.197439 Mn\n0.652347 0.250000 0.802560 Mn\n0.347652 0.750001 0.197440 Mn\n0.113351 0.500000 0.226702 O\n0.886648 0.000000 0.773298 O\n0.108627 0.750001 0.606759 O\n0.113351 0.000000 0.226702 O\n0.886648 0.500000 0.773298 O\n0.417240 0.000000 0.834481 O\n0.582759 0.500000 0.165519 O\n0.582759 0.000000 0.165519 O\n0.417240 0.500000 0.834481 O\n0.498131 0.250000 0.606759 O\n0.891372 0.250000 0.393241 O\n0.501868 0.750001 0.393241 O\n0.826016 0.250000 -0.000000 O\n0.173983 0.750001 -0.000000 O\n",
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"created_at": "2022-09-04T14:36:00.900258Z",
"updated_at": "2022-09-04T14:36:00.900283Z",
"structure_string": "Co8 O12 F4\n1.0\n0.000000 0.000000 -5.828525\n4.477552 4.477552 0.000000\n4.263230 -4.263230 2.914262\nCo O F\n8 12 4\ndirect\n0.000507 0.973601 0.001015 Co\n0.500507 0.026399 0.001015 Co\n0.500587 -0.000000 0.501174 Co\n0.749412 0.500000 0.998826 Co\n0.249413 0.500000 0.998826 Co\n0.000588 -0.000000 0.501174 Co\n0.249493 0.473601 0.498985 Co\n0.749492 0.526399 0.498985 Co\n0.751662 0.815161 0.503324 O\n0.597421 0.500000 0.694844 O\n0.097422 0.500000 0.694844 O\n0.652578 -0.000000 0.805155 O\n0.901818 0.500000 0.303638 O\n0.152578 -0.000000 0.805155 O\n0.251662 0.184839 0.503324 O\n0.998338 0.684838 0.996676 O\n0.498338 0.315161 0.996676 O\n0.848181 -0.000000 0.196362 O\n0.348181 -0.000000 0.196362 O\n0.401818 0.500000 0.303638 O\n0.501447 0.718852 0.002896 F\n0.001448 0.281147 0.002896 F\n0.748552 0.218853 0.497104 F\n0.248552 0.781147 0.497104 F\n",
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"created_at": "2022-09-04T14:35:53.329940Z",
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"structure_string": "Na4 Ti8 O12\n1.0\n2.566163 -4.444725 0.000000\n2.566163 4.444725 -0.000000\n-0.000000 0.000000 10.452792\nNa Ti O\n4 8 12\ndirect\n0.666667 0.333332 0.999980 Na\n0.333332 0.666667 0.999980 Na\n0.333332 0.666667 0.499988 Na\n0.666667 0.333332 0.499988 Na\n0.662842 0.662842 0.249996 Ti\n-0.000000 0.337158 0.249996 Ti\n0.000000 0.000000 0.500055 Ti\n-0.000001 0.662837 0.749988 Ti\n0.662837 -0.000001 0.749988 Ti\n0.337162 0.337162 0.749988 Ti\n0.337158 -0.000000 0.249996 Ti\n0.000000 0.000000 0.000068 Ti\n-0.000001 0.684551 0.127151 O\n0.315444 -0.000000 0.627136 O\n0.315360 -0.000000 0.872844 O\n0.684551 -0.000001 0.127151 O\n0.684621 -0.000001 0.372858 O\n0.315449 0.315449 0.127151 O\n0.315378 0.315378 0.372858 O\n0.684555 0.684555 0.627136 O\n0.684640 0.684640 0.872844 O\n-0.000000 0.315444 0.627136 O\n-0.000000 0.315360 0.872844 O\n-0.000001 0.684621 0.372858 O\n",
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{
"id": "jvasp-88928",
"created_at": "2022-09-04T14:36:01.388575Z",
"updated_at": "2022-09-04T14:36:01.388610Z",
"structure_string": "Si8 Sb8 Pt8\n1.0\n6.415064 0.000000 0.000000\n-0.000000 6.430901 0.000000\n0.000000 0.000000 11.684886\nSi Sb Pt\n8 8 8\ndirect\n0.855457 0.266172 0.426461 Si\n0.355457 0.233827 0.573539 Si\n0.144543 0.766172 0.073539 Si\n0.644542 0.733827 0.926462 Si\n0.144543 0.733827 0.573539 Si\n0.644542 0.766172 0.426461 Si\n0.855457 0.233827 0.926462 Si\n0.355457 0.266172 0.073539 Si\n0.617766 0.007474 0.173263 Sb\n0.117766 0.492526 0.826737 Sb\n0.382233 0.507474 0.326737 Sb\n0.882233 0.992526 0.673263 Sb\n0.382233 0.992526 0.826737 Sb\n0.882233 0.507474 0.173263 Sb\n0.617766 0.492526 0.673263 Sb\n0.117766 0.007474 0.326737 Sb\n0.512885 0.119922 0.393655 Pt\n0.012886 0.380078 0.606345 Pt\n0.487114 0.619922 0.106345 Pt\n0.987114 0.880078 0.893655 Pt\n0.487114 0.880078 0.606345 Pt\n0.987114 0.619922 0.393655 Pt\n0.512885 0.380078 0.893655 Pt\n0.012886 0.119922 0.106345 Pt\n",
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{
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"structure_string": "K4 Mn4 F16\n1.0\n5.708375 0.000000 -0.055295\n0.000000 7.697022 0.000000\n0.017428 0.000000 7.754918\nK Mn F\n4 4 16\ndirect\n0.517560 0.694658 0.252514 K\n0.482439 0.194658 0.247486 K\n0.482439 0.305342 0.747486 K\n0.517561 0.805342 0.752514 K\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.293470 0.578628 0.556195 F\n0.901895 0.480174 0.766228 F\n0.098104 0.519825 0.233772 F\n0.901895 0.019826 0.266227 F\n0.706530 0.421372 0.443805 F\n0.098104 0.980174 0.733772 F\n0.877725 0.731076 0.499133 F\n0.705611 0.435154 0.066612 F\n0.122274 0.268924 0.500867 F\n0.877726 0.768924 0.999133 F\n0.293470 0.921372 0.056194 F\n0.294389 0.935154 0.433387 F\n0.294389 0.564846 0.933387 F\n0.706530 0.078628 0.943805 F\n0.122274 0.231076 0.000866 F\n0.705611 0.064846 0.566613 F\n",
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"created_at": "2022-09-04T14:35:53.452296Z",
"updated_at": "2022-09-04T14:35:53.452321Z",
"structure_string": "Fe12 S12\n1.0\n5.855884 0.000000 0.000000\n-2.927942 5.071344 -0.000000\n-0.000000 0.000000 10.514585\nFe S\n12 12\ndirect\n0.406998 0.069141 0.114535 Fe\n0.930858 0.337857 0.385465 Fe\n0.930858 0.337857 0.114535 Fe\n0.662142 0.593001 0.114535 Fe\n0.337857 0.930858 0.885465 Fe\n0.593001 0.662142 0.885465 Fe\n0.069141 0.406998 0.885465 Fe\n0.406998 0.069141 0.385465 Fe\n0.069141 0.406998 0.614535 Fe\n0.337857 0.930858 0.614535 Fe\n0.593001 0.662142 0.614535 Fe\n0.662142 0.593001 0.385465 Fe\n0.027356 0.675997 0.750000 S\n0.333333 0.666666 0.036757 S\n0.333333 0.666666 0.463244 S\n0.666666 0.333333 0.963244 S\n0.666666 0.333333 0.536757 S\n0.675997 0.027356 0.250000 S\n0.351359 0.324002 0.250000 S\n0.972643 0.648640 0.250000 S\n0.648640 0.972643 0.750000 S\n0.324002 0.351359 0.750000 S\n0.000000 0.000000 0.500000 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Fe",
"S"
],
"chemical_system": "Fe-S",
"density": 5.609975331681966,
"density_atomic": 0.07686056448456724,
"volume": 312.25375666892137,
"volume_molar": 7.835150314579304,
"formula_full": "Fe12 S12",
"formula_reduced": "FeS",
"formula_anonymous": "AB",
"energy_above_hull": 1.5858677499999996,
"spacegroup": 190
}
]
}