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{
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"structure_string": "Mn2 Se4 O12\n1.0\n5.110667 0.000000 -0.087358\n0.000000 6.651073 0.000000\n0.003923 0.000000 7.317468\nMn Se O\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.484355 0.823825 0.805043 Se\n0.984355 0.676174 0.305042 Se\n0.515645 0.176175 0.194957 Se\n0.015645 0.323825 0.694958 Se\n0.802325 0.228469 0.079265 O\n0.697676 0.728469 0.420735 O\n0.695338 0.836940 0.998250 O\n0.556361 0.575443 0.748180 O\n0.195338 0.663059 0.498250 O\n0.302324 0.271530 0.579265 O\n0.197675 0.771530 0.920735 O\n0.056361 0.924556 0.248180 O\n0.443639 0.424556 0.251820 O\n0.943639 0.075443 0.751820 O\n0.304662 0.163061 0.001750 O\n0.804662 0.336940 0.501750 O\n",
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{
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"created_at": "2022-09-04T14:35:53.983250Z",
"updated_at": "2022-09-04T14:35:53.983279Z",
"structure_string": "Sr4 Ru4 O12\n1.0\n5.592091 0.000000 0.000000\n0.000000 5.592091 -0.000000\n0.000000 0.000000 7.908598\nSr Ru O\n4 4 12\ndirect\n0.000000 0.000000 0.250000 Sr\n0.500000 0.500000 0.250000 Sr\n0.500000 0.500000 0.750000 Sr\n0.000000 0.000000 0.750000 Sr\n0.000000 0.500000 0.500000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n0.250000 0.750000 0.500000 O\n0.750000 0.750000 0.000000 O\n0.500000 0.000000 0.250000 O\n0.250000 0.750000 0.000000 O\n0.750000 0.750000 0.500000 O\n0.250000 0.250000 0.000000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.000000 0.750000 O\n0.000000 0.500000 0.750000 O\n0.000000 0.500000 0.250000 O\n0.750000 0.250000 0.000000 O\n0.250000 0.250000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:38:14.649034Z",
"updated_at": "2022-09-04T14:38:14.649063Z",
"structure_string": "Rb8 Se4 O16\n1.0\n6.148392 -0.000000 0.000000\n0.000000 7.992986 0.000000\n0.000000 0.000000 10.806558\nRb Se O\n8 4 16\ndirect\n0.750000 0.667347 0.589129 Rb\n0.750000 0.167347 0.910871 Rb\n0.250000 0.832653 0.089129 Rb\n0.750000 0.989047 0.296800 Rb\n0.250000 0.010953 0.703201 Rb\n0.750000 0.489047 0.203201 Rb\n0.250000 0.510953 0.796800 Rb\n0.250000 0.332653 0.410871 Rb\n0.750000 0.229603 0.579218 Se\n0.250000 0.770398 0.420782 Se\n0.750000 0.729603 0.920783 Se\n0.250000 0.270397 0.079218 Se\n0.250000 0.479288 0.082597 O\n0.750000 0.520712 0.917403 O\n0.972403 0.803044 0.849396 O\n0.750000 0.301798 0.433195 O\n0.250000 0.698202 0.566805 O\n0.750000 0.801798 0.066805 O\n0.250000 0.198202 0.933195 O\n0.972403 0.303044 0.650604 O\n0.472404 0.696957 0.349396 O\n0.527596 0.803044 0.849396 O\n0.027596 0.196956 0.150604 O\n0.027596 0.696957 0.349396 O\n0.527596 0.303044 0.650604 O\n0.472404 0.196956 0.150604 O\n0.750000 0.020712 0.582597 O\n0.250000 0.979289 0.417403 O\n",
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{
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"created_at": "2022-09-04T14:38:17.839324Z",
"updated_at": "2022-09-04T14:38:17.839348Z",
"structure_string": "Pb12 Br8 O8\n1.0\n5.943695 -0.000000 0.000000\n-0.000000 9.911420 0.000000\n0.000000 0.000000 12.317916\nPb Br O\n12 8 8\ndirect\n0.250000 0.077421 0.079299 Pb\n0.749999 0.922579 0.920702 Pb\n0.749999 0.577421 0.420701 Pb\n0.250000 0.422579 0.579299 Pb\n0.250000 0.366103 0.287357 Pb\n0.749999 0.633897 0.712643 Pb\n0.749999 0.866103 0.212643 Pb\n0.250000 0.133897 0.787357 Pb\n0.250000 0.790468 0.556369 Pb\n0.749999 0.209532 0.443631 Pb\n0.749999 0.290468 0.943631 Pb\n0.250000 0.709531 0.056369 Pb\n0.250000 0.693629 0.309971 Br\n0.749999 0.306371 0.690029 Br\n0.749999 0.193629 0.190029 Br\n0.250000 0.806371 0.809972 Br\n0.749999 0.927276 0.629386 Br\n0.749999 0.572724 0.129385 Br\n0.250000 0.072724 0.370615 Br\n0.250000 0.427276 0.870615 Br\n0.996457 0.112330 0.922692 O\n0.996457 0.387670 0.422692 O\n0.496457 0.612330 0.577309 O\n0.003542 0.887670 0.077308 O\n0.503542 0.112330 0.922692 O\n0.003542 0.612330 0.577309 O\n0.503542 0.387670 0.422692 O\n0.496457 0.887670 0.077308 O\n",
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{
"id": "jvasp-87220",
"created_at": "2022-09-04T14:36:01.082741Z",
"updated_at": "2022-09-04T14:36:01.082766Z",
"structure_string": "K4 C1 O4\n1.0\n5.260233 -0.001875 0.002560\n0.002579 5.260199 0.002611\n-0.001905 -0.001850 5.260195\nK C O\n4 1 4\ndirect\n0.558695 0.558728 0.133439 K\n0.133500 0.133501 0.133501 K\n0.558728 0.133440 0.558692 K\n0.133437 0.558695 0.558728 K\n0.846167 0.846166 0.846164 C\n0.687061 0.005241 0.005236 O\n0.005241 0.005237 0.687061 O\n0.687106 0.687106 0.687106 O\n0.005236 0.687059 0.005243 O\n",
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{
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"created_at": "2022-09-04T14:36:06.071294Z",
"updated_at": "2022-09-04T14:36:06.071313Z",
"structure_string": "Ba2 La1 Ir1 O6\n1.0\n5.275863 -0.020987 3.006254\n1.737236 4.981685 3.006254\n-0.029670 -0.020987 6.072184\nBa La Ir O\n2 1 1 6\ndirect\n0.748501 0.748499 0.748499 Ba\n0.251500 0.251499 0.251499 Ba\n0.000000 0.000000 0.000000 La\n0.500000 0.499999 0.499999 Ir\n0.273442 0.767342 0.690493 O\n0.690494 0.273440 0.767343 O\n0.767344 0.690492 0.273441 O\n0.726559 0.232655 0.309506 O\n0.309507 0.726558 0.232656 O\n0.232657 0.309505 0.726558 O\n",
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"created_at": "2022-09-04T14:36:16.367747Z",
"updated_at": "2022-09-04T14:36:16.367760Z",
"structure_string": "V2 Cu1 O6\n1.0\n3.572777 -0.102087 -0.100845\n-1.877669 4.429941 -1.447390\n-0.191243 -0.234795 6.490623\nV Cu O\n2 1 6\ndirect\n0.205216 0.378667 0.650933 V\n0.790771 0.621337 0.349067 V\n0.998016 -0.000023 -0.000008 Cu\n0.029225 0.051883 0.719891 O\n0.966787 0.948117 0.280105 O\n0.407298 0.685038 0.890888 O\n0.588701 0.314973 0.109114 O\n0.298532 0.614098 0.431634 O\n0.697463 0.385911 0.568370 O\n",
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{
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"created_at": "2022-09-04T14:37:02.340705Z",
"updated_at": "2022-09-04T14:37:02.340732Z",
"structure_string": "Y1 Hg2\n1.0\n2.461463 -4.263380 0.000000\n2.461463 4.263380 -0.000000\n0.000000 0.000000 3.434151\nY Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.333332 0.666666 0.500000 Hg\n0.666666 0.333332 0.500000 Hg\n",
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{
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"created_at": "2022-09-04T14:36:21.242778Z",
"updated_at": "2022-09-04T14:36:21.242801Z",
"structure_string": "Sm8 I12 O2\n1.0\n9.892100 -0.000000 0.000000\n-4.946051 8.566810 -0.000000\n0.000000 -0.000000 8.241827\nSm I O\n8 12 2\ndirect\n0.201938 0.798062 0.070871 Sm\n0.798062 0.596126 0.570871 Sm\n0.596126 0.798062 0.070871 Sm\n0.666667 0.333333 0.254927 Sm\n0.403874 0.201938 0.570871 Sm\n0.333333 0.666667 0.754927 Sm\n0.798062 0.201938 0.570871 Sm\n0.201938 0.403874 0.070871 Sm\n0.733252 0.866626 0.698569 I\n0.472011 0.527989 0.385610 I\n0.527989 0.472011 0.885610 I\n0.527989 0.055978 0.885610 I\n0.944022 0.472011 0.885610 I\n0.866626 0.733252 0.198569 I\n0.133374 0.266748 0.698569 I\n0.055978 0.527989 0.385610 I\n0.866626 0.133374 0.198569 I\n0.133374 0.866626 0.698569 I\n0.472011 0.944022 0.385610 I\n0.266748 0.133374 0.198569 I\n0.666667 0.333333 0.547836 O\n0.333333 0.666667 0.047836 O\n",
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{
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"created_at": "2022-09-04T14:35:43.996132Z",
"updated_at": "2022-09-04T14:35:43.996150Z",
"structure_string": "Na16 Ca8 P8 O32 F8\n1.0\n7.111886 0.000000 0.000000\n0.000000 9.770519 -4.256343\n0.000000 0.006739 13.351551\nNa Ca P O F\n16 8 8 32 8\ndirect\n0.745957 0.177437 0.090764 Na\n0.254043 0.822563 0.909237 Na\n0.976777 0.453994 0.164569 Na\n0.023223 0.546006 0.835431 Na\n0.226209 0.910887 0.588221 Na\n0.980451 0.761676 0.330197 Na\n0.480451 0.738325 0.669804 Na\n0.523224 0.953994 0.164569 Na\n0.273791 0.410887 0.588221 Na\n0.245957 0.322563 0.909237 Na\n0.754044 0.677437 0.090764 Na\n0.519550 0.261675 0.330197 Na\n0.773792 0.089113 0.411779 Na\n0.019549 0.238325 0.669803 Na\n0.726209 0.589113 0.411779 Na\n0.476777 0.046006 0.835431 Na\n0.493025 0.550060 0.827343 Ca\n0.012426 0.697567 0.668799 Ca\n0.006976 0.050060 0.827343 Ca\n0.487575 0.197567 0.668799 Ca\n0.993025 0.949941 0.172657 Ca\n0.506976 0.449941 0.172657 Ca\n0.987575 0.302433 0.331201 Ca\n0.512426 0.802433 0.331202 Ca\n0.258337 0.059188 0.413681 P\n0.744759 0.355157 0.915888 P\n0.758337 0.440812 0.586319 P\n0.755242 0.855157 0.915889 P\n0.255242 0.644844 0.084112 P\n0.241664 0.559188 0.413681 P\n0.741664 0.940812 0.586320 P\n0.244758 0.144844 0.084112 P\n0.248757 0.997896 0.083966 O\n0.923915 0.276328 0.858112 O\n0.722575 0.585165 0.585559 O\n0.900879 0.903698 0.650276 O\n0.235147 0.132633 0.964492 O\n0.099121 0.096302 0.349724 O\n0.433081 0.720639 0.147452 O\n0.251243 0.497896 0.083966 O\n0.264853 0.632633 0.964493 O\n0.277426 0.414835 0.414441 O\n0.735148 0.367367 0.035508 O\n0.748757 0.502104 0.916034 O\n0.751244 0.002104 0.916034 O\n0.423915 0.223672 0.141888 O\n0.266407 0.169200 0.532056 O\n0.599121 0.403698 0.650276 O\n0.076085 0.723672 0.141888 O\n0.764853 0.867367 0.035508 O\n0.733594 0.830800 0.467944 O\n0.549454 0.950995 0.644843 O\n0.450546 0.049005 0.355157 O\n0.777426 0.085165 0.585559 O\n0.049454 0.549005 0.355157 O\n0.233594 0.669200 0.532056 O\n0.576086 0.776328 0.858112 O\n0.950547 0.450995 0.644843 O\n0.400879 0.596302 0.349724 O\n0.066919 0.220639 0.147452 O\n0.766407 0.330800 0.467944 O\n0.222574 0.914835 0.414441 O\n0.566919 0.279361 0.852549 O\n0.933081 0.779361 0.852549 O\n0.730076 0.380095 0.264592 F\n0.771614 0.119792 0.240675 F\n0.230077 0.119905 0.735408 F\n0.269924 0.619905 0.735408 F\n0.271614 0.380208 0.759325 F\n0.769925 0.880095 0.264593 F\n0.728387 0.619792 0.240675 F\n0.228386 0.880208 0.759325 F\n",
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{
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"created_at": "2022-09-04T14:37:04.334235Z",
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"structure_string": "Mg6 Ir2\n1.0\n2.283124 -3.954487 -0.000000\n2.283124 3.954487 -0.000000\n0.000000 0.000000 8.246349\nMg Ir\n6 2\ndirect\n0.000000 0.000000 0.250000 Mg\n0.000000 0.000000 0.750000 Mg\n0.333332 0.666666 0.577715 Mg\n0.666666 0.333332 0.077715 Mg\n0.666666 0.333332 0.422286 Mg\n0.333332 0.666666 0.922286 Mg\n0.333332 0.666666 0.250000 Ir\n0.666666 0.333332 0.750000 Ir\n",
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"Ir"
],
"chemical_system": "Ir-Mg",
"density": 5.91329959456454,
"density_atomic": 0.053725272734826274,
"volume": 148.90571220523873,
"volume_molar": 11.20913948584997,
"formula_full": "Mg6 Ir2",
"formula_reduced": "Mg3Ir",
"formula_anonymous": "AB3",
"energy_above_hull": 0.4169895624999999,
"spacegroup": 194
}
]
}