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{
"id": "jvasp-32974",
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"structure_string": "Tl4 Pt2 C8 N8\n1.0\n6.123351 0.000000 -1.643969\n0.000000 7.305080 0.000000\n-0.027969 0.000000 9.568122\nTl Pt C N\n4 2 8 8\ndirect\n0.731841 0.649716 0.417716 Tl\n0.768159 0.149716 0.082284 Tl\n0.268159 0.350284 0.582284 Tl\n0.231841 0.850284 0.917715 Tl\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.000000 Pt\n0.195716 0.500013 0.200852 C\n0.708740 0.162252 0.435689 C\n0.208740 0.337748 0.935689 C\n0.304284 0.000013 0.299147 C\n0.804284 0.499987 0.799147 C\n0.695716 -0.000013 0.700852 C\n0.791259 0.662252 0.064311 C\n0.291259 0.837748 0.564311 C\n0.328787 0.241354 0.895516 N\n0.810128 0.000393 0.818821 N\n0.671212 0.758646 0.104484 N\n0.310128 0.499607 0.318821 N\n0.828787 0.258646 0.395516 N\n0.189872 0.999607 0.181178 N\n0.171212 0.741354 0.604484 N\n0.689872 0.500393 0.681178 N\n",
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{
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"structure_string": "Sr6 Cd2 Ir2 O12\n1.0\n6.827001 0.049024 -0.037624\n-0.038100 6.827070 -0.037624\n0.048402 0.049024 6.826933\nSr Cd Ir O\n6 2 2 12\ndirect\n0.750000 0.387477 0.112523 Sr\n0.387477 0.112522 0.750000 Sr\n0.612523 0.887477 0.250001 Sr\n0.112523 0.750000 0.387478 Sr\n0.250000 0.612522 0.887477 Sr\n0.887477 0.249999 0.612523 Sr\n0.250000 0.250000 0.250000 Cd\n0.750000 0.749999 0.750001 Cd\n0.500000 0.499999 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.084105 0.283928 0.947885 O\n0.783928 0.584104 0.447886 O\n0.552115 0.216071 0.415895 O\n0.415895 0.552115 0.216072 O\n0.216072 0.415894 0.552115 O\n0.716071 0.052114 0.915895 O\n0.915895 0.716071 0.052116 O\n0.052115 0.915894 0.716072 O\n0.447885 0.783928 0.584106 O\n0.584105 0.447884 0.783929 O\n0.947885 0.084104 0.283929 O\n0.283928 0.947885 0.084106 O\n",
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"density": 6.9241794563212355,
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"volume": 318.23027500359103,
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"formula_full": "Sr6 Cd2 Ir2 O12",
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{
"id": "jvasp-24901",
"created_at": "2022-09-04T14:37:43.575146Z",
"updated_at": "2022-09-04T14:37:43.575177Z",
"structure_string": "Sb2 S2 Cl18\n1.0\n7.054386 -0.005294 -1.919556\n-3.361993 6.487411 -0.244130\n-0.073651 -0.021869 13.751012\nSb S Cl\n2 2 18\ndirect\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.565827 0.150494 0.716320 S\n0.434174 0.849507 0.283680 S\n0.172936 0.794870 0.967807 Cl\n0.891640 0.701235 0.592873 Cl\n0.148111 0.036970 0.185080 Cl\n0.827065 0.205130 0.032193 Cl\n0.384352 0.211870 0.596222 Cl\n0.772368 0.431132 0.802215 Cl\n0.366333 0.687910 0.612857 Cl\n0.693161 0.693161 -0.000000 Cl\n0.615649 0.788131 0.403778 Cl\n0.306840 0.306840 -0.000000 Cl\n0.108362 0.298765 0.407127 Cl\n0.075052 0.753475 0.387142 Cl\n0.628918 0.970152 0.197784 Cl\n0.924950 0.246526 0.612857 Cl\n0.633668 0.312090 0.387142 Cl\n0.227633 0.568868 0.197785 Cl\n0.371084 0.029848 0.802215 Cl\n0.851891 0.963031 0.814920 Cl\n",
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{
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"created_at": "2022-09-04T14:37:59.962295Z",
"updated_at": "2022-09-04T14:37:59.962305Z",
"structure_string": "Nd8 S6 N2 Cl6\n1.0\n4.659803 -8.071016 -0.000000\n4.659803 8.071016 0.000000\n0.000000 -0.000000 6.863360\nNd S N Cl\n8 6 2 6\ndirect\n0.333333 0.666667 0.287961 Nd\n0.402403 0.201202 0.251646 Nd\n0.201202 0.798798 0.751646 Nd\n0.597596 0.798798 0.751646 Nd\n0.798798 0.597596 0.251646 Nd\n0.666667 0.333333 0.787961 Nd\n0.798798 0.201202 0.251646 Nd\n0.201202 0.402403 0.751646 Nd\n0.937089 0.468544 0.531774 S\n0.531455 0.468544 0.531774 S\n0.468544 0.937089 0.031774 S\n0.531455 0.062911 0.531774 S\n0.468544 0.531455 0.031774 S\n0.062911 0.531455 0.031774 S\n0.333333 0.666667 0.631443 N\n0.666667 0.333333 0.131443 N\n0.869889 0.130111 0.860915 Cl\n0.869888 0.739778 0.860915 Cl\n0.130111 0.260221 0.360915 Cl\n0.739778 0.869888 0.360915 Cl\n0.130111 0.869889 0.360915 Cl\n0.260221 0.130111 0.860915 Cl\n",
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{
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"created_at": "2022-09-04T14:38:00.020480Z",
"updated_at": "2022-09-04T14:38:00.020507Z",
"structure_string": "Cr6 O16\n1.0\n5.629474 0.000000 0.000000\n-2.814737 4.875267 -0.000000\n-0.000000 -0.000000 8.870815\nCr O\n6 16\ndirect\n0.665863 0.832933 0.250074 Cr\n0.832933 0.167069 0.750074 Cr\n0.167068 0.334138 0.250074 Cr\n0.832931 0.665864 0.750074 Cr\n0.334138 0.167069 0.750074 Cr\n0.167068 0.832933 0.250074 Cr\n0.970358 0.485180 0.856668 O\n0.333333 0.666666 0.131778 O\n0.000000 0.000000 0.867632 O\n0.000000 0.000000 0.367632 O\n0.514819 0.029641 0.856668 O\n0.485180 0.970361 0.356667 O\n0.029640 0.514820 0.356667 O\n0.304906 0.152453 0.145170 O\n0.152453 0.847548 0.645169 O\n0.485179 0.514820 0.356667 O\n0.847546 0.695094 0.145170 O\n0.152453 0.304907 0.645169 O\n0.695093 0.847548 0.645169 O\n0.847547 0.152453 0.145170 O\n0.514819 0.485180 0.856668 O\n0.666666 0.333334 0.631778 O\n",
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{
"id": "jvasp-55392",
"created_at": "2022-09-04T14:37:53.975608Z",
"updated_at": "2022-09-04T14:37:53.975626Z",
"structure_string": "Lu4 Mn4 O14\n1.0\n6.008631 -0.000000 3.469085\n2.002877 5.664992 3.469085\n-0.000000 -0.000000 6.938170\nLu Mn O\n4 4 14\ndirect\n0.499999 0.500001 0.500000 Lu\n0.000000 0.500001 0.500000 Lu\n0.499999 0.000000 0.500000 Lu\n0.499999 0.500001 0.000001 Lu\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.499999 0.000000 0.000000 Mn\n0.000000 0.500001 0.999999 Mn\n0.668430 0.081570 0.081569 O\n0.668430 0.081570 0.668432 O\n0.081570 0.668430 0.081569 O\n0.625000 0.624999 0.625002 O\n0.918431 0.331569 0.331570 O\n0.331569 0.918431 0.331570 O\n0.331569 0.331569 0.918432 O\n0.918431 0.918431 0.331570 O\n0.918431 0.331569 0.918432 O\n0.081570 0.668430 0.668432 O\n0.331569 0.918431 0.918432 O\n0.374999 0.375000 0.375001 O\n0.668431 0.668430 0.081571 O\n0.081570 0.081570 0.668430 O\n",
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"formula_full": "Lu4 Mn4 O14",
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{
"id": "jvasp-25917",
"created_at": "2022-09-04T14:37:53.991110Z",
"updated_at": "2022-09-04T14:37:53.991126Z",
"structure_string": "Rb2 Al2 As4 O14\n1.0\n6.311594 -0.010199 -0.021061\n-1.402544 6.247458 0.037355\n-2.045475 -1.427185 7.904894\nRb Al As O\n2 2 4 14\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 -0.000000 0.500000 Rb\n0.620089 0.309935 0.773182 Al\n0.379912 0.690065 0.226818 Al\n0.171993 0.469500 0.812485 As\n0.828008 0.530499 0.187516 As\n0.506707 0.754631 0.662565 As\n0.493294 0.245369 0.337436 As\n0.216301 0.631538 0.651287 O\n0.672533 0.616924 0.780079 O\n0.783700 0.368461 0.348713 O\n0.538738 0.748903 0.465599 O\n0.666630 0.711783 0.182033 O\n0.427395 0.992920 0.224544 O\n0.572606 0.007080 0.775457 O\n0.097715 0.685137 0.273125 O\n0.327467 0.383075 0.219920 O\n0.222356 0.650741 0.989796 O\n0.461263 0.251097 0.534401 O\n0.333371 0.288216 0.817967 O\n0.902286 0.314862 0.726876 O\n0.777644 0.349258 0.010204 O\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:38:03.396515Z",
"updated_at": "2022-09-04T14:38:03.396540Z",
"structure_string": "Ho4 Bi4 O14\n1.0\n0.000000 5.436461 5.436461\n5.436461 0.000000 5.436461\n5.436461 5.436461 0.000000\nHo Bi O\n4 4 14\ndirect\n0.500000 0.500000 -0.000000 Ho\n0.500000 0.000000 0.500000 Ho\n0.000000 0.500000 0.500000 Ho\n0.500000 0.500000 0.500000 Ho\n0.500000 0.000000 -0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.000000 0.500000 -0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.894014 0.355986 0.894014 O\n0.355986 0.355986 0.894014 O\n0.894014 0.894014 0.355986 O\n0.625000 0.625000 0.625000 O\n0.355986 0.894014 0.355986 O\n0.644014 0.644014 0.105986 O\n0.644014 0.105986 0.644014 O\n0.105986 0.105986 0.644014 O\n0.105986 0.644014 0.105986 O\n0.105986 0.644014 0.644014 O\n0.894014 0.355986 0.355986 O\n0.644014 0.105986 0.105986 O\n0.375000 0.375000 0.375000 O\n0.355986 0.894014 0.894014 O\n",
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{
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"created_at": "2022-09-04T14:37:52.909793Z",
"updated_at": "2022-09-04T14:37:52.909816Z",
"structure_string": "Ta10 N12\n1.0\n2.609163 -4.519202 -0.000000\n2.609163 4.519202 -0.000000\n-0.000000 -0.000000 10.482119\nTa N\n10 12\ndirect\n0.676243 0.676243 0.250000 Ta\n0.676244 -0.000000 0.750000 Ta\n-0.000000 0.676244 0.750000 Ta\n-0.000000 0.323756 0.250000 Ta\n0.323756 -0.000000 0.250000 Ta\n0.323756 0.323756 0.750000 Ta\n0.333333 0.666666 0.500000 Ta\n0.666666 0.333333 0.000000 Ta\n0.666666 0.333333 0.500000 Ta\n0.333333 0.666666 0.000000 Ta\n-0.000000 0.340340 0.878028 N\n-0.000000 0.659660 0.378028 N\n0.659660 -0.000000 0.378028 N\n0.340340 0.340340 0.121972 N\n0.659660 -0.000000 0.121972 N\n0.340340 -0.000000 0.621972 N\n-0.000000 0.659660 0.121972 N\n-0.000000 0.340340 0.621972 N\n0.659659 0.659659 0.621972 N\n0.340340 0.340340 0.378028 N\n0.659659 0.659659 0.878028 N\n0.340340 -0.000000 0.878028 N\n",
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"density": 13.28423483041944,
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"volume": 247.1963458967669,
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{
"id": "jvasp-5407",
"created_at": "2022-09-04T14:38:11.874861Z",
"updated_at": "2022-09-04T14:38:11.874889Z",
"structure_string": "K8 Mn2 Cl12\n1.0\n8.790356 -0.035301 0.036519\n0.036220 8.790352 0.036519\n-0.035590 -0.035301 8.790359\nK Mn Cl\n8 2 12\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 K\n-0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.000000 K\n-0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.000000 K\n-0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.250026 0.250026 0.958284 Cl\n0.750026 0.750026 0.458284 Cl\n0.541716 0.249974 0.249974 Cl\n0.249974 0.541716 0.249974 Cl\n0.249974 0.249974 0.541716 Cl\n0.749975 0.041716 0.749975 Cl\n0.749975 0.749974 0.041716 Cl\n0.041716 0.749974 0.749975 Cl\n0.458284 0.750026 0.750026 Cl\n0.750026 0.458284 0.750026 Cl\n0.958285 0.250026 0.250026 Cl\n0.250026 0.958284 0.250026 Cl\n",
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"formula_full": "K8 Mn2 Cl12",
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{
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"created_at": "2022-09-04T14:37:53.410792Z",
"updated_at": "2022-09-04T14:37:53.410813Z",
"structure_string": "Cu4 As8 S6 Cl4\n1.0\n6.075829 0.000000 -1.380195\n0.000000 7.012626 0.000000\n0.022249 0.000000 11.775958\nCu As S Cl\n4 8 6 4\ndirect\n0.442296 0.971442 0.812021 Cu\n0.557705 0.028558 0.187978 Cu\n0.442296 0.528558 0.812021 Cu\n0.557705 0.471442 0.187978 Cu\n0.735203 0.068782 0.604641 As\n0.988232 0.250000 0.899480 As\n0.735203 0.431218 0.604641 As\n0.076387 0.250000 0.590949 As\n0.923613 0.750000 0.409050 As\n0.264797 0.568782 0.395358 As\n0.011768 0.750000 0.100520 As\n0.264797 0.931218 0.395358 As\n0.197396 0.003152 0.199956 S\n0.802605 0.503152 0.800044 S\n0.197396 0.496849 0.199956 S\n0.257080 0.250000 0.785406 S\n0.742920 0.750000 0.214594 S\n0.802605 -0.003152 0.800044 S\n0.386764 0.750000 0.949012 Cl\n0.290152 0.750000 0.645145 Cl\n0.613236 0.250000 0.050988 Cl\n0.709848 0.250000 0.354855 Cl\n",
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{
"id": "jvasp-30085",
"created_at": "2022-09-04T14:37:51.674576Z",
"updated_at": "2022-09-04T14:37:51.674605Z",
"structure_string": "Mg5 H8 O9\n1.0\n3.129561 -0.000007 -0.000006\n-1.564787 2.710290 -0.000000\n-0.000006 -0.000004 21.503773\nMg H O\n5 8 9\ndirect\n-0.000000 0.000001 0.500000 Mg\n0.000015 0.000008 0.281109 Mg\n-0.000016 -0.000007 0.718891 Mg\n0.333369 0.666684 0.056540 Mg\n0.666629 0.333316 0.943460 Mg\n0.666681 0.333342 0.812955 H\n0.333316 0.666659 0.187045 H\n0.666652 0.333326 0.375456 H\n0.333345 0.666674 0.624544 H\n0.666673 0.333337 0.150591 H\n0.333348 0.666675 0.405674 H\n0.666650 0.333326 0.594326 H\n0.333325 0.666664 0.849409 H\n0.333328 0.666664 0.232228 O\n0.666672 0.333336 0.549060 O\n0.333326 0.666664 0.450940 O\n0.666711 0.333355 0.105326 O\n0.333287 0.666646 0.894674 O\n0.000000 0.000000 0.000000 O\n0.666675 0.333338 0.330190 O\n0.333323 0.666663 0.669810 O\n0.666669 0.333336 0.767772 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Mg",
"H",
"O"
],
"chemical_system": "H-Mg-O",
"density": 2.4907211335584476,
"density_atomic": 0.12061724123854682,
"volume": 182.3951515894002,
"volume_molar": 4.992769440058662,
"formula_full": "Mg5 H8 O9",
"formula_reduced": "Mg5H8O9",
"formula_anonymous": "A5B8C9",
"energy_above_hull": 2.106671670454545,
"spacegroup": 164
}
]
}