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{
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{
"id": "mp-1209674",
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"structure_string": "Rb4 Er4 S8 O36\n1.0\n0.000000 8.557369 0.000000\n9.164141 0.000000 -5.314559\n-8.818861 0.000000 -5.032899\nRb Er S O\n4 4 8 36\ndirect\n0.331785 0.682619 0.964161 Rb\n0.668215 0.317381 0.035839 Rb\n0.831785 0.817381 0.535839 Rb\n0.168215 0.182619 0.464161 Rb\n0.368963 0.968176 0.717901 Er\n0.631037 0.031824 0.282099 Er\n0.868963 0.531824 0.782099 Er\n0.131037 0.468176 0.217901 Er\n0.131911 0.316030 0.875989 S\n0.868089 0.683970 0.124011 S\n0.631911 0.183970 0.624011 S\n0.368089 0.816030 0.375989 S\n0.196661 0.608815 0.598144 S\n0.803339 0.391185 0.401856 S\n0.696661 0.891185 0.901856 S\n0.303339 0.108815 0.098144 S\n0.790925 0.026438 0.970681 O\n0.209075 0.973562 0.029319 O\n0.290925 0.473562 0.529319 O\n0.709075 0.526438 0.470681 O\n0.205694 0.176310 0.763658 O\n0.794306 0.823690 0.236342 O\n0.705694 0.323690 0.736342 O\n0.294306 0.676310 0.263658 O\n0.300576 0.740384 0.680008 O\n0.699424 0.259616 0.319992 O\n0.800576 0.759616 0.819992 O\n0.199424 0.240384 0.180008 O\n0.391684 0.120115 0.977921 O\n0.608316 0.879885 0.022079 O\n0.891684 0.379885 0.522079 O\n0.108316 0.620115 0.477921 O\n0.116217 0.939276 0.778172 O\n0.883783 0.060724 0.221829 O\n0.616217 0.560724 0.721828 O\n0.383783 0.439276 0.278172 O\n0.251546 0.419880 0.986324 O\n0.748454 0.580120 0.013676 O\n0.751546 0.080120 0.513676 O\n0.248454 0.919880 0.486324 O\n0.013143 0.299760 0.973336 O\n0.986857 0.700240 0.026664 O\n0.513143 0.200240 0.526664 O\n0.486857 0.799760 0.473336 O\n0.060019 0.380939 0.789380 O\n0.939981 0.619061 0.210620 O\n0.560019 0.119061 0.710620 O\n0.439981 0.880939 0.289380 O\n0.589540 0.888332 0.785661 O\n0.410460 0.111668 0.214339 O\n0.089540 0.611668 0.714339 O\n0.910460 0.388332 0.285661 O\n",
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"spacegroup": 14
},
{
"id": "mp-560733",
"created_at": "2022-09-04T14:41:29.526520Z",
"structure_string": "Cr4 Hg12 S8 O16\n1.0\n15.331751 0.000000 0.000000\n0.000000 7.717040 0.000000\n0.000000 3.799456 6.725709\nCr Hg S O\n4 12 8 16\ndirect\n0.402464 0.379110 0.394975 Cr\n0.902464 0.620890 0.105025 Cr\n0.597536 0.620890 0.605025 Cr\n0.097536 0.379110 0.894975 Cr\n0.362888 0.889374 0.420808 Hg\n0.862888 0.110626 0.079192 Hg\n0.544151 0.171839 0.129624 Hg\n0.836192 0.599267 0.608707 Hg\n0.044151 0.828161 0.370376 Hg\n0.663808 0.599267 0.108707 Hg\n0.637112 0.110626 0.579192 Hg\n0.955849 0.171839 0.629624 Hg\n0.336192 0.400733 0.891293 Hg\n0.137112 0.889374 0.920808 Hg\n0.163808 0.400733 0.391293 Hg\n0.455849 0.828161 0.870376 Hg\n0.600047 0.931746 0.929245 S\n0.100047 0.068254 0.570755 S\n0.816684 0.242415 0.737570 S\n0.683316 0.242415 0.237570 S\n0.316684 0.757585 0.762430 S\n0.183316 0.757585 0.262430 S\n0.399953 0.068254 0.070755 S\n0.899953 0.931746 0.429245 S\n0.539766 0.825056 0.457012 O\n0.810660 0.689844 0.175390 O\n0.124754 0.505512 0.010597 O\n0.375246 0.505512 0.510597 O\n0.875246 0.494488 0.989403 O\n0.624754 0.494488 0.489403 O\n0.962821 0.482998 0.306297 O\n0.537179 0.482998 0.806297 O\n0.462821 0.517002 0.193703 O\n0.037179 0.517002 0.693703 O\n0.689340 0.689844 0.675390 O\n0.189340 0.310156 0.824610 O\n0.310660 0.310156 0.324610 O\n0.960234 0.825056 0.957012 O\n0.460234 0.174944 0.542988 O\n0.039766 0.174944 0.042988 O\n",
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"formula_full": "Cr4 Hg12 S8 O16",
"formula_reduced": "CrHg3(SO2)2",
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},
{
"id": "mp-1216261",
"created_at": "2022-09-04T14:42:29.592636Z",
"structure_string": "Y20 Si12 C1\n1.0\n14.694225 0.000000 0.000000\n0.000000 6.401722 0.000000\n0.000000 0.013739 8.459569\nY Si C\n20 12 1\ndirect\n0.663825 0.500000 0.500000 Y\n0.170448 0.500000 0.000000 Y\n0.829552 0.500000 0.000000 Y\n0.336175 0.500000 0.500000 Y\n0.837891 0.000000 0.000000 Y\n0.328776 0.000000 0.500000 Y\n0.671224 0.000000 0.500000 Y\n0.162109 0.000000 0.000000 Y\n0.500000 0.247628 0.754959 Y\n0.000000 0.275768 0.263897 Y\n0.620611 0.248271 0.121544 Y\n0.118567 0.273203 0.620191 Y\n0.881433 0.273203 0.620191 Y\n0.379389 0.248271 0.121544 Y\n0.000000 0.724232 0.736103 Y\n0.500000 0.752372 0.245041 Y\n0.881433 0.726797 0.379809 Y\n0.379389 0.751729 0.878456 Y\n0.620611 0.751729 0.878456 Y\n0.118567 0.726797 0.379809 Y\n0.000000 0.263221 0.900232 Si\n0.500000 0.243671 0.396559 Si\n0.800343 0.257007 0.300060 Si\n0.302346 0.246991 0.801925 Si\n0.697654 0.246991 0.801925 Si\n0.199657 0.257007 0.300060 Si\n0.500000 0.756329 0.603441 Si\n0.000000 0.736779 0.099768 Si\n0.697654 0.753009 0.198075 Si\n0.199657 0.742993 0.699940 Si\n0.800343 0.742993 0.699940 Si\n0.302346 0.753009 0.198075 Si\n0.000000 0.500000 0.500000 C\n",
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"elements": [
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],
"chemical_system": "C-Si-Y",
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"volume": 795.7776421770777,
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"formula_full": "Y20 Si12 C1",
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"spacegroup": 10
},
{
"id": "mp-772408",
"created_at": "2022-09-04T14:44:00.252369Z",
"structure_string": "Ba8 Tm12 O26\n1.0\n-3.032730 6.166795 10.637524\n3.032730 -6.166795 10.637524\n3.032730 6.166795 -10.637524\nBa Tm O\n8 12 26\ndirect\n0.292718 0.158320 0.132980 Ba\n0.453836 0.334001 0.119999 Ba\n0.214002 0.834001 0.380165 Ba\n0.025340 0.658320 0.365601 Ba\n0.974660 0.340262 0.632980 Ba\n0.785998 0.166163 0.619999 Ba\n0.546164 0.666163 0.880165 Ba\n0.707282 0.840262 0.865601 Ba\n0.836356 0.389726 0.299002 Tm\n0.368168 0.744900 0.624481 Tm\n0.554611 0.939423 0.593940 Tm\n0.345483 0.439423 0.884812 Tm\n0.120419 0.244900 0.876732 Tm\n0.909276 0.962646 0.799002 Tm\n0.090724 0.889726 0.053370 Tm\n0.879581 0.756314 0.124481 Tm\n0.654517 0.539329 0.093940 Tm\n0.445389 0.039329 0.384812 Tm\n0.631832 0.256314 0.376732 Tm\n0.163644 0.462646 0.553370 Tm\n0.000000 0.689559 0.689559 O\n0.000000 0.189559 0.189559 O\n0.735777 0.351376 0.353694 O\n0.743066 0.089984 0.893623 O\n0.503626 0.503879 0.498185 O\n0.473255 0.877606 0.646079 O\n0.516025 0.585305 0.201777 O\n0.242566 0.485818 0.247736 O\n0.238082 0.985818 0.743252 O\n0.383528 0.085305 0.569279 O\n0.002318 0.117917 0.853694 O\n0.231527 0.377606 0.904351 O\n0.803639 0.650557 0.393623 O\n0.005693 0.003879 0.500253 O\n0.994307 0.494560 0.998185 O\n0.196361 0.589984 0.846918 O\n0.768473 0.672824 0.146079 O\n0.997682 0.851376 0.115599 O\n0.616472 0.185752 0.701777 O\n0.761918 0.505170 0.747736 O\n0.757434 0.005170 0.243252 O\n0.483975 0.685752 0.069279 O\n0.526745 0.172824 0.404351 O\n0.496374 0.994560 0.000253 O\n0.256934 0.150557 0.346918 O\n0.264223 0.617917 0.615599 O\n",
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],
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"volume": 795.7814351384156,
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"formula_full": "Ba8 Tm12 O26",
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},
{
"id": "mp-1210579",
"created_at": "2022-09-04T14:41:50.135211Z",
"structure_string": "Na8 Ca4 Zr4 Si8 O28 F8\n1.0\n10.608794 0.000000 0.000000\n0.000000 7.353737 0.000000\n0.000000 0.015859 10.200756\nNa Ca Zr Si O F\n8 4 4 8 28 8\ndirect\n0.427901 0.618293 0.120170 Na\n0.572099 0.381707 0.879830 Na\n0.927901 0.381707 0.379830 Na\n0.072099 0.618293 0.620170 Na\n0.431123 0.128174 0.124365 Na\n0.568877 0.871826 0.875635 Na\n0.931123 0.871826 0.375635 Na\n0.068877 0.128174 0.624365 Na\n0.298750 0.373908 0.394130 Ca\n0.701250 0.626092 0.605870 Ca\n0.798750 0.626092 0.105870 Ca\n0.201250 0.373908 0.894130 Ca\n0.802085 0.125693 0.109004 Zr\n0.197915 0.874307 0.890996 Zr\n0.302085 0.874307 0.390996 Zr\n0.697915 0.125693 0.609004 Zr\n0.120284 0.598868 0.170813 Si\n0.879716 0.401132 0.829187 Si\n0.620284 0.401132 0.329187 Si\n0.379716 0.598868 0.670813 Si\n0.120980 0.154674 0.166894 Si\n0.879020 0.845326 0.833106 Si\n0.620980 0.845326 0.333106 Si\n0.379020 0.154674 0.666894 Si\n0.147831 0.662454 0.017962 O\n0.852169 0.337546 0.982038 O\n0.647831 0.337546 0.482038 O\n0.352169 0.662454 0.517962 O\n0.237460 0.667411 0.265399 O\n0.762540 0.332589 0.734601 O\n0.737460 0.332589 0.234601 O\n0.262540 0.667411 0.765399 O\n0.149031 0.375379 0.165743 O\n0.850969 0.624621 0.834257 O\n0.649031 0.624621 0.334257 O\n0.350969 0.375379 0.665743 O\n0.150108 0.088221 0.017126 O\n0.849892 0.911779 0.982874 O\n0.650108 0.911779 0.482874 O\n0.349892 0.088221 0.517126 O\n0.480898 0.360522 0.277375 O\n0.519102 0.639478 0.722625 O\n0.980898 0.639478 0.222625 O\n0.019102 0.360522 0.777375 O\n0.975465 0.116795 0.210879 O\n0.024535 0.883205 0.789121 O\n0.475465 0.883205 0.289121 O\n0.524535 0.116795 0.710879 O\n0.228418 0.079149 0.268480 O\n0.771582 0.920851 0.731520 O\n0.728418 0.920851 0.231520 O\n0.271582 0.079149 0.768480 O\n0.387261 0.370762 0.985069 F\n0.612739 0.629238 0.014931 F\n0.887261 0.629238 0.514931 F\n0.112739 0.370762 0.485069 F\n0.622894 0.124501 0.015710 F\n0.377106 0.875499 0.984290 F\n0.122894 0.875499 0.484290 F\n0.877106 0.124501 0.515710 F\n",
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"formula_full": "Na8 Ca4 Zr4 Si8 O28 F8",
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"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:41:21.635063Z",
"structure_string": "Cr4 P12 O36\n1.0\n15.489920 0.000000 0.000000\n0.000000 6.325181 0.000000\n0.000000 2.324458 8.122406\nCr P O\n4 12 36\ndirect\n0.636814 0.118482 0.124641 Cr\n0.863186 0.118482 0.624641 Cr\n0.136814 0.881518 0.375359 Cr\n0.363186 0.881518 0.875359 Cr\n0.955875 0.150771 0.278175 P\n0.387421 0.412419 0.790661 P\n0.612579 0.587581 0.209339 P\n0.160857 0.792252 0.015848 P\n0.660857 0.207748 0.484152 P\n0.112579 0.412419 0.290661 P\n0.339143 0.792252 0.515848 P\n0.887421 0.587581 0.709339 P\n0.455875 0.849229 0.221825 P\n0.544125 0.150771 0.778175 P\n0.044125 0.849229 0.721825 P\n0.839143 0.207748 0.984152 P\n0.387816 0.564246 0.899153 O\n0.074721 0.836331 0.904994 O\n0.925279 0.163669 0.095006 O\n0.379037 0.826090 0.119663 O\n0.651689 0.465425 0.387705 O\n0.574721 0.163669 0.595006 O\n0.840452 0.801201 0.645791 O\n0.340452 0.198799 0.854209 O\n0.848311 0.465425 0.887705 O\n0.346801 0.932460 0.632467 O\n0.010887 0.947950 0.337083 O\n0.879037 0.173910 0.380337 O\n0.262662 0.815720 0.405334 O\n0.014088 0.370094 0.244817 O\n0.989113 0.052050 0.662917 O\n0.659548 0.801201 0.145791 O\n0.612184 0.435754 0.100847 O\n0.159548 0.198799 0.354209 O\n0.514088 0.629906 0.255183 O\n0.846801 0.067540 0.867533 O\n0.762662 0.184280 0.094666 O\n0.737338 0.184280 0.594666 O\n0.112184 0.564246 0.399153 O\n0.489113 0.947950 0.837083 O\n0.510887 0.052050 0.162917 O\n0.237338 0.815720 0.905334 O\n0.151689 0.534575 0.112295 O\n0.120963 0.826090 0.619663 O\n0.425279 0.836331 0.404994 O\n0.985912 0.629906 0.755183 O\n0.348311 0.534575 0.612295 O\n0.153199 0.932460 0.132467 O\n0.620963 0.173910 0.880337 O\n0.485912 0.370094 0.744817 O\n0.887816 0.435754 0.600847 O\n0.653199 0.067540 0.367533 O\n",
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"formula_full": "Cr4 P12 O36",
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},
{
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"id": "mp-557654",
"created_at": "2022-09-04T14:41:19.585464Z",
"structure_string": "Rb4 Cr8 Bi4 O32\n1.0\n5.765687 0.000000 0.000000\n0.000000 10.259616 0.000000\n0.000000 0.000000 13.454281\nRb Cr Bi O\n4 8 4 32\ndirect\n0.250000 0.580374 0.750000 Rb\n0.250000 0.919626 0.250000 Rb\n0.750000 0.080374 0.750000 Rb\n0.750000 0.419626 0.250000 Rb\n0.734635 0.414542 0.917372 Cr\n0.265365 0.585458 0.082628 Cr\n0.734635 0.085458 0.082628 Cr\n0.265365 0.914542 0.917372 Cr\n0.234635 0.914542 0.582628 Cr\n0.765365 0.414542 0.582628 Cr\n0.765365 0.085458 0.417372 Cr\n0.234635 0.585458 0.417372 Cr\n0.295737 0.250000 0.500000 Bi\n0.795737 0.750000 0.000000 Bi\n0.204263 0.250000 0.000000 Bi\n0.704263 0.750000 0.500000 Bi\n0.472658 0.340388 0.900421 O\n0.816768 0.102346 0.966898 O\n0.059636 0.655052 0.149997 O\n0.940364 0.155052 0.149997 O\n0.210853 0.425901 0.389927 O\n0.972658 0.840388 0.599579 O\n0.289147 0.074099 0.889927 O\n0.316768 0.602346 0.533102 O\n0.183232 0.897654 0.033102 O\n0.559636 0.344948 0.649997 O\n0.816768 0.397654 0.033102 O\n0.683232 0.397654 0.466898 O\n0.527342 0.840388 0.900421 O\n0.559636 0.155052 0.350003 O\n0.440364 0.655052 0.350003 O\n0.210853 0.074099 0.610073 O\n0.183232 0.602346 0.966898 O\n0.710853 0.925901 0.110073 O\n0.472658 0.159612 0.099579 O\n0.972658 0.659612 0.400421 O\n0.940364 0.344948 0.850003 O\n0.789147 0.925901 0.389927 O\n0.789147 0.574099 0.610073 O\n0.059636 0.844948 0.850003 O\n0.683232 0.102346 0.533102 O\n0.027342 0.340388 0.599579 O\n0.289147 0.425901 0.110073 O\n0.440364 0.844948 0.649997 O\n0.027342 0.159612 0.400421 O\n0.710853 0.574099 0.889927 O\n0.316768 0.897654 0.466898 O\n0.527342 0.659612 0.099579 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"Cr",
"Bi",
"O"
],
"chemical_system": "Bi-Cr-O-Rb",
"density": 4.3935105844739475,
"density_atomic": 0.060311284068316255,
"volume": 795.8709674565887,
"volume_molar": 9.985097901710324,
"formula_full": "Rb4 Cr8 Bi4 O32",
"formula_reduced": "RbCr2BiO8",
"formula_anonymous": "ABC2D8",
"energy": -342.45392157,
"energy_per_atom": -7.134456699375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.47792157,
"band_gap": 2.4169,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002215,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.114000Z",
"spacegroup": 52
}
]
}