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{
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{
"id": "mp-622262",
"created_at": "2022-09-04T14:42:19.159678Z",
"structure_string": "Te24 Mo4 Br12\n1.0\n8.635533 0.000000 0.000000\n3.335150 11.589172 0.000000\n1.743850 1.767516 14.433082\nTe Mo Br\n24 4 12\ndirect\n0.331427 0.348283 0.454991 Te\n0.176148 0.155606 0.056529 Te\n0.463607 0.810462 0.304065 Te\n0.903927 0.198182 0.956297 Te\n0.188418 0.471537 0.106128 Te\n0.354560 0.709542 0.474443 Te\n0.767112 0.956479 0.530556 Te\n0.232888 0.043521 0.469444 Te\n0.784821 0.728563 0.368104 Te\n0.823852 0.844394 0.943471 Te\n0.645440 0.290458 0.525557 Te\n0.969974 0.239858 0.208553 Te\n0.145060 0.427533 0.869388 Te\n0.299495 0.700119 0.896701 Te\n0.811582 0.528463 0.893872 Te\n0.536393 0.189538 0.695935 Te\n0.700505 0.299881 0.103299 Te\n0.635971 0.062217 0.365606 Te\n0.854940 0.572467 0.130612 Te\n0.364029 0.937783 0.634394 Te\n0.096073 0.801818 0.043703 Te\n0.215179 0.271437 0.631896 Te\n0.668573 0.651717 0.545009 Te\n0.030026 0.760142 0.791447 Te\n0.026584 0.616758 0.965282 Mo\n0.973416 0.383242 0.034718 Mo\n0.529225 0.882919 0.467396 Mo\n0.470775 0.117081 0.532604 Mo\n0.498094 0.333818 0.925907 Br\n0.021613 0.373280 0.402344 Br\n0.501906 0.666182 0.074093 Br\n0.868178 0.111508 0.719522 Br\n0.617823 0.395803 0.301101 Br\n0.382177 0.604197 0.698899 Br\n0.131822 0.888492 0.280478 Br\n0.355145 0.167691 0.231620 Br\n0.254153 0.100767 0.847831 Br\n0.644855 0.832309 0.768380 Br\n0.978387 0.626720 0.597656 Br\n0.745847 0.899233 0.152169 Br\n",
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{
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"structure_string": "Mg4 B8 H24\n1.0\n8.306313 -0.000020 0.005864\n-0.000020 8.321207 -0.000007\n0.006524 -0.000007 9.218492\nMg B H\n4 8 24\ndirect\n0.110462 0.474033 0.192066 Mg\n0.390020 0.803895 0.057881 Mg\n0.889580 0.974019 0.057929 Mg\n0.609964 0.303881 0.192104 Mg\n0.146014 0.879456 0.980604 B\n0.574134 0.016192 0.127185 B\n0.073159 0.761627 0.128002 B\n0.926859 0.261620 0.122001 B\n0.854006 0.379503 0.269357 B\n0.425801 0.516123 0.122798 B\n0.353932 0.398134 0.270592 B\n0.646086 0.898166 0.979456 B\n0.469373 0.960585 0.209429 H\n0.220816 0.793883 0.893997 H\n0.821432 0.227377 0.032451 H\n0.968139 0.817604 0.209800 H\n0.487112 0.638339 0.176943 H\n0.764774 0.489546 0.228962 H\n0.720919 0.983557 0.892784 H\n0.449657 0.332634 0.353148 H\n0.235229 0.989527 0.020969 H\n0.680061 0.050307 0.216318 H\n0.011664 0.639595 0.073786 H\n0.988322 0.139597 0.176256 H\n0.050973 0.945490 0.897804 H\n0.512842 0.138384 0.073004 H\n0.031927 0.317555 0.040210 H\n0.178608 0.727386 0.217532 H\n0.779197 0.293940 0.355993 H\n0.319850 0.550217 0.033687 H\n0.279113 0.483550 0.357261 H\n0.550400 0.832625 0.896889 H\n0.949027 0.445571 0.352143 H\n0.530541 0.460515 0.040546 H\n0.735126 0.787808 0.019446 H\n0.264880 0.287757 0.230663 H\n",
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{
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"structure_string": "Bi12 O8 F20\n1.0\n5.734551 0.000000 0.000000\n0.000000 5.909993 0.000000\n0.000000 0.000000 18.111993\nBi O F\n12 8 20\ndirect\n0.170342 0.539247 0.599981 Bi\n0.170342 0.539247 0.900019 Bi\n0.239568 0.963038 0.750000 Bi\n0.260432 0.463038 0.250000 Bi\n0.329658 0.039247 0.099981 Bi\n0.329658 0.039247 0.400019 Bi\n0.670342 0.960753 0.900019 Bi\n0.670342 0.960753 0.599981 Bi\n0.739568 0.536962 0.750000 Bi\n0.760432 0.036962 0.250000 Bi\n0.829658 0.460753 0.400019 Bi\n0.829658 0.460753 0.099981 Bi\n0.045243 0.227003 0.171202 O\n0.045243 0.227003 0.328798 O\n0.454757 0.727003 0.828798 O\n0.454757 0.727003 0.671202 O\n0.545243 0.272997 0.171202 O\n0.545243 0.272997 0.328798 O\n0.954757 0.772997 0.671202 O\n0.954757 0.772997 0.828798 O\n0.135154 0.401658 0.750000 F\n0.108620 0.290319 0.021680 F\n0.108620 0.290319 0.478320 F\n0.168151 0.667824 0.129800 F\n0.168151 0.667824 0.370200 F\n0.331849 0.167824 0.870200 F\n0.331849 0.167824 0.629800 F\n0.391380 0.790319 0.521680 F\n0.391380 0.790319 0.978320 F\n0.364846 0.901658 0.250000 F\n0.635154 0.098342 0.750000 F\n0.608620 0.209681 0.021680 F\n0.608620 0.209681 0.478320 F\n0.668151 0.832176 0.370200 F\n0.668151 0.832176 0.129800 F\n0.831849 0.332176 0.629800 F\n0.831849 0.332176 0.870200 F\n0.891380 0.709681 0.978320 F\n0.891380 0.709681 0.521680 F\n0.864846 0.598342 0.250000 F\n",
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{
"id": "mp-695608",
"created_at": "2022-09-04T14:41:11.569099Z",
"structure_string": "Rb8 Ba1 Na1 Al11 Si13 O48\n1.0\n12.241645 0.000000 0.000000\n-0.012246 12.270855 0.000000\n-0.084821 -0.061849 12.611525\nRb Ba Na Al Si O\n8 1 1 11 13 48\ndirect\n0.473054 0.479736 0.983923 Rb\n0.026139 0.462322 0.442560 Rb\n0.463847 0.026570 0.443671 Rb\n0.717904 0.708029 0.274346 Rb\n0.238404 0.759254 0.258212 Rb\n0.757493 0.236797 0.262775 Rb\n0.673605 0.664470 0.747888 Rb\n0.113133 0.133595 0.998332 Rb\n0.899890 0.897049 0.175222 Ba\n0.838824 0.837481 0.847241 Na\n0.190925 0.380701 0.001117 Al\n0.995055 0.806903 0.393431 Al\n0.808307 0.990581 0.393564 Al\n0.005642 0.187441 0.382141 Al\n0.187235 0.008662 0.381943 Al\n0.993138 0.632020 0.175425 Al\n0.999333 0.364826 0.181979 Al\n0.634926 0.991657 0.174690 Al\n0.367190 0.002599 0.181342 Al\n0.622522 0.808615 0.994293 Al\n0.810092 0.623921 0.994966 Al\n0.182724 0.631902 0.993928 Si\n0.633126 0.179553 0.993282 Si\n0.379144 0.189252 0.998697 Si\n0.001077 0.621038 0.813715 Si\n0.001162 0.373282 0.816089 Si\n0.622633 0.000400 0.813002 Si\n0.374694 0.004430 0.815987 Si\n0.001167 0.813999 0.636790 Si\n0.999885 0.184806 0.632479 Si\n0.814453 0.997115 0.635227 Si\n0.184467 0.003357 0.632966 Si\n0.364904 0.821873 0.995411 Si\n0.818271 0.365453 0.996349 Si\n0.485668 0.768379 0.004456 O\n0.278572 0.722099 0.978142 O\n0.709935 0.286281 0.980711 O\n0.243532 0.515134 0.009780 O\n0.311110 0.300957 0.982033 O\n0.648561 0.889696 0.878294 O\n0.890429 0.652046 0.878926 O\n0.358893 0.896380 0.886929 O\n0.891529 0.355915 0.887864 O\n0.112506 0.629470 0.882549 O\n0.636307 0.112009 0.881243 O\n0.112498 0.359711 0.883096 O\n0.363523 0.115146 0.887960 O\n0.498267 0.999799 0.761254 O\n0.992369 0.497701 0.761492 O\n0.005201 0.716669 0.724270 O\n0.282124 0.003292 0.724002 O\n0.993580 0.281740 0.722068 O\n0.717054 0.001338 0.723137 O\n0.887727 0.885587 0.669845 O\n0.106418 0.894145 0.651561 O\n0.892657 0.103559 0.648978 O\n0.107266 0.109355 0.661152 O\n0.753256 0.984779 0.522823 O\n0.991431 0.754046 0.523300 O\n0.240392 0.004619 0.518291 O\n0.002324 0.240357 0.517811 O\n0.863121 0.859758 0.368052 O\n0.099313 0.896889 0.370537 O\n0.896456 0.096316 0.373088 O\n0.130587 0.132536 0.353570 O\n0.299780 0.982307 0.300421 O\n0.002532 0.718263 0.285015 O\n0.973990 0.299204 0.302257 O\n0.721333 0.998446 0.283784 O\n0.987835 0.501265 0.220076 O\n0.503443 0.995360 0.218945 O\n0.681598 0.871643 0.106629 O\n0.329691 0.890269 0.098872 O\n0.873340 0.682619 0.107463 O\n0.105020 0.667271 0.091827 O\n0.884008 0.326050 0.099874 O\n0.114590 0.333256 0.105729 O\n0.670389 0.104628 0.091433 O\n0.338496 0.118268 0.098476 O\n0.691416 0.691240 0.956222 O\n0.769254 0.487896 0.005044 O\n0.508613 0.228917 0.007707 O\n",
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{
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},
{
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"created_at": "2022-09-04T14:44:22.625799Z",
"structure_string": "Sn4 Hg28 P16 Br24\n1.0\n12.806166 0.000000 0.000000\n0.000000 12.806166 0.000000\n0.000000 0.000000 12.806166\nSn Hg P Br\n4 28 16 24\ndirect\n0.740025 0.759975 0.240025 Sn\n0.259975 0.259975 0.259975 Sn\n0.759975 0.240025 0.740025 Sn\n0.240025 0.740025 0.759975 Sn\n0.678140 0.399324 0.077444 Hg\n0.251051 0.428929 0.503079 Hg\n0.538077 0.538077 0.538077 Hg\n0.248949 0.571071 0.003079 Hg\n0.748949 0.928929 0.996921 Hg\n0.600676 0.577444 0.821860 Hg\n0.751051 0.071071 0.496921 Hg\n0.996921 0.748949 0.928929 Hg\n0.928929 0.996921 0.748949 Hg\n0.038077 0.961923 0.461923 Hg\n0.428929 0.503079 0.251051 Hg\n0.571071 0.003079 0.248949 Hg\n0.422556 0.321860 0.899324 Hg\n0.321860 0.899324 0.422556 Hg\n0.003079 0.248949 0.571071 Hg\n0.399324 0.077444 0.678140 Hg\n0.178140 0.100676 0.922556 Hg\n0.071071 0.496921 0.751051 Hg\n0.821860 0.600676 0.577444 Hg\n0.100676 0.922556 0.178140 Hg\n0.077444 0.678140 0.399324 Hg\n0.461923 0.038077 0.961923 Hg\n0.496921 0.751051 0.071071 Hg\n0.577444 0.821860 0.600676 Hg\n0.961923 0.461923 0.038077 Hg\n0.503079 0.251051 0.428929 Hg\n0.899324 0.422556 0.321860 Hg\n0.922556 0.178140 0.100676 Hg\n0.147295 0.852705 0.352705 P\n0.352705 0.147295 0.852705 P\n0.928769 0.071231 0.571231 P\n0.571231 0.928769 0.071231 P\n0.030897 0.030897 0.030897 P\n0.647295 0.647295 0.647295 P\n0.428769 0.428769 0.428769 P\n0.469103 0.969103 0.530897 P\n0.530897 0.469103 0.969103 P\n0.931459 0.931459 0.931459 P\n0.068541 0.431459 0.568541 P\n0.852705 0.352705 0.147295 P\n0.071231 0.571231 0.928769 P\n0.969103 0.530897 0.469103 P\n0.431459 0.568541 0.068541 P\n0.568541 0.068541 0.431459 P\n0.808785 0.442664 0.794879 Br\n0.315433 0.477810 0.759814 Br\n0.205121 0.308785 0.057336 Br\n0.259814 0.184567 0.522190 Br\n0.942664 0.705121 0.191215 Br\n0.240186 0.815433 0.022190 Br\n0.308785 0.057336 0.205121 Br\n0.022190 0.240186 0.815433 Br\n0.705121 0.191215 0.942664 Br\n0.740186 0.684567 0.977810 Br\n0.522190 0.259814 0.184567 Br\n0.294879 0.691215 0.557336 Br\n0.557336 0.294879 0.691215 Br\n0.477810 0.759814 0.315433 Br\n0.057336 0.205121 0.308785 Br\n0.684567 0.977810 0.740186 Br\n0.794879 0.808785 0.442664 Br\n0.442664 0.794879 0.808785 Br\n0.191215 0.942664 0.705121 Br\n0.815433 0.022190 0.240186 Br\n0.759814 0.315433 0.477810 Br\n0.184567 0.522190 0.259814 Br\n0.977810 0.740186 0.684567 Br\n0.691215 0.557336 0.294879 Br\n",
"nsites": 72,
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"elements": [
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],
"chemical_system": "Br-Hg-P-Sn",
"density": 6.724305815136837,
"density_atomic": 0.03428270765135272,
"volume": 2100.1841725053782,
"volume_molar": 17.566117651043765,
"formula_full": "Sn4 Hg28 P16 Br24",
"formula_reduced": "SnHg7(P2Br3)2",
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"energy": -187.29280809,
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"updated_at": "2021-11-28T01:36:24.370000Z",
"spacegroup": 198
},
{
"id": "mp-1226821",
"created_at": "2022-09-04T14:43:09.801629Z",
"structure_string": "Ca2 Al2 Ga2\n1.0\n2.279782 5.319987 0.000000\n-2.279782 5.319987 0.000000\n0.000000 4.995982 5.463890\nCa Al Ga\n2 2 2\ndirect\n0.546458 0.546458 0.200622 Ca\n0.453542 0.453542 0.799378 Ca\n0.162249 0.162249 0.403669 Al\n0.837751 0.837751 0.596331 Al\n0.839950 0.839950 0.218431 Ga\n0.160050 0.160050 0.781569 Ga\n",
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"density": 3.427472021248148,
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"volume": 132.53660281743734,
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"formula_full": "Ca2 Al2 Ga2",
"formula_reduced": "CaAlGa",
"formula_anonymous": "ABC",
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"spacegroup": 12
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{
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"created_at": "2022-09-04T14:47:57.967469Z",
"structure_string": "K1 Rb2 Sc1 F6\n1.0\n0.000000 4.599441 4.599441\n4.599441 0.000000 4.599441\n4.599441 4.599441 0.000000\nK Rb Sc F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.778593 0.221407 0.221407 F\n0.221407 0.221407 0.778593 F\n0.221407 0.778593 0.778593 F\n0.221407 0.778593 0.221407 F\n0.778593 0.221407 0.778593 F\n0.778593 0.778593 0.221407 F\n",
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"elements": [
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],
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"density": 3.1485242579265122,
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"volume": 194.6010379841262,
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"formula_full": "K1 Rb2 Sc1 F6",
"formula_reduced": "KRb2ScF6",
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"updated_at": "2021-11-28T01:38:19.069000Z",
"spacegroup": 225
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{
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"created_at": "2022-09-04T14:40:27.239717Z",
"structure_string": "Sm2 Er6 S12\n1.0\n3.948325 0.000000 0.000000\n0.000000 10.999311 0.000000\n0.000000 3.628076 10.665346\nSm Er S\n2 6 12\ndirect\n0.250000 0.452836 0.193473 Sm\n0.750000 0.547164 0.806527 Sm\n0.250000 0.339199 0.585701 Er\n0.750000 0.660801 0.414299 Er\n0.250000 0.818993 0.002139 Er\n0.750000 0.181007 0.997861 Er\n0.250000 0.062093 0.332327 Er\n0.750000 0.937907 0.667673 Er\n0.250000 0.695016 0.251005 S\n0.750000 0.304984 0.748995 S\n0.250000 0.582076 0.595297 S\n0.750000 0.417924 0.404703 S\n0.250000 0.384226 0.963303 S\n0.750000 0.615774 0.036697 S\n0.250000 0.022478 0.112003 S\n0.750000 0.977522 0.887997 S\n0.750000 0.895973 0.439461 S\n0.250000 0.104027 0.560539 S\n0.750000 0.238815 0.226231 S\n0.250000 0.761185 0.773769 S\n",
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"volume": 463.1837607361529,
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"formula_full": "Sm2 Er6 S12",
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]
}