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{
"id": "mp-1335998",
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"structure_string": "Ir12 C32 O32\n1.0\n9.835263 0.000000 0.000000\n-4.814947 8.617750 0.000000\n-2.137509 -4.509437 15.098386\nIr C O\n12 32 32\ndirect\n0.414693 0.167211 0.749256 Ir\n0.517010 0.538431 0.214052 Ir\n0.251541 0.731448 0.285599 Ir\n0.417849 0.724760 0.121773 Ir\n0.585307 0.832789 0.250744 Ir\n0.348494 0.542705 0.378368 Ir\n0.651506 0.457295 0.621632 Ir\n0.748459 0.268552 0.714401 Ir\n0.582151 0.275240 0.878227 Ir\n0.182102 0.433130 0.250985 Ir\n0.482990 0.461569 0.785948 Ir\n0.817898 0.566870 0.749015 Ir\n0.500038 0.661061 0.739764 C\n0.286410 0.388132 0.873141 C\n0.368723 0.634067 0.476393 C\n0.996624 0.603599 0.794690 C\n0.533950 0.071384 0.822653 C\n0.901344 0.242320 0.760837 C\n0.631277 0.365933 0.523607 C\n0.393657 0.359852 0.677373 C\n0.238083 0.841364 0.373002 C\n0.100057 0.490130 0.371583 C\n0.797669 0.964219 0.170346 C\n0.499962 0.338939 0.260236 C\n0.606342 0.640148 0.322627 C\n0.761917 0.158636 0.626998 C\n0.098656 0.757680 0.239163 C\n0.103039 0.211567 0.293506 C\n0.633465 0.968427 0.328941 C\n0.270151 0.332159 0.446925 C\n0.366535 0.031573 0.671059 C\n0.899943 0.509870 0.628417 C\n0.275571 0.718643 0.053678 C\n0.713590 0.611868 0.126859 C\n0.202331 0.035781 0.829654 C\n0.466050 0.928616 0.177347 C\n0.729849 0.667841 0.553075 C\n0.003376 0.396401 0.205310 C\n0.389120 0.155846 0.976820 C\n0.896961 0.788433 0.706494 C\n0.610880 0.844154 0.023180 C\n0.641577 0.527624 0.871125 C\n0.724429 0.281357 0.946323 C\n0.358423 0.472376 0.128875 C\n0.293411 0.358068 0.644200 O\n0.058176 0.076274 0.317236 O\n0.941824 0.923726 0.682764 O\n0.029836 0.579447 0.573109 O\n0.185967 0.708996 0.013127 O\n0.389849 0.697117 0.533075 O\n0.706589 0.641932 0.355800 O\n0.773675 0.094341 0.573781 O\n0.495834 0.936856 0.854880 O\n0.074243 0.957855 0.879471 O\n0.894076 0.373185 0.180434 O\n0.504878 0.777491 0.709471 O\n0.610151 0.302883 0.466925 O\n0.833272 0.659647 0.071039 O\n0.215299 0.200894 0.486919 O\n0.337610 0.956168 0.620043 O\n0.105924 0.626815 0.819566 O\n0.226325 0.905659 0.426219 O\n0.784701 0.799106 0.513081 O\n0.504166 0.063144 0.145120 O\n0.662390 0.043832 0.379957 O\n0.657543 0.601108 0.926021 O\n0.270775 0.077298 0.034646 O\n0.729225 0.922702 0.965354 O\n0.342457 0.398892 0.073979 O\n0.970164 0.420553 0.426891 O\n0.166728 0.340353 0.928961 O\n0.814033 0.291004 0.986873 O\n0.009937 0.778365 0.209694 O\n0.925757 0.042145 0.120529 O\n0.495122 0.222509 0.290529 O\n0.990063 0.221635 0.790306 O\n",
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"elements": [
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],
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"volume": 1279.7065503954975,
"volume_molar": 10.140227602599632,
"formula_full": "Ir12 C32 O32",
"formula_reduced": "Ir3(CO)8",
"formula_anonymous": "A3B8C8",
"energy": -459.27669079,
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"updated_at": "2021-11-28T01:38:28.342000Z",
"spacegroup": 2
},
{
"id": "mp-667545",
"created_at": "2022-09-04T14:45:28.983696Z",
"structure_string": "Ir12 C32 O32\n1.0\n9.671448 -0.004196 -1.787588\n-5.140407 8.320592 -1.339139\n0.009149 -0.020458 15.910675\nIr C O\n12 32 32\ndirect\n0.585307 0.832789 0.749256 Ir\n0.482990 0.461569 0.214052 Ir\n0.748459 0.268552 0.285599 Ir\n0.582151 0.275240 0.121773 Ir\n0.415180 0.164552 0.249738 Ir\n0.651506 0.457295 0.378368 Ir\n0.345152 0.541183 0.621734 Ir\n0.251568 0.731668 0.715193 Ir\n0.421397 0.725584 0.878250 Ir\n0.817898 0.566870 0.250985 Ir\n0.515817 0.535476 0.784895 Ir\n0.181001 0.433148 0.749877 Ir\n0.499962 0.338939 0.739764 C\n0.713590 0.611868 0.873141 C\n0.631277 0.365933 0.476393 C\n0.003376 0.396401 0.794690 C\n0.466050 0.928616 0.822653 C\n0.098656 0.757680 0.760837 C\n0.369107 0.632569 0.523807 C\n0.606343 0.640148 0.677373 C\n0.761917 0.158636 0.373002 C\n0.899943 0.509870 0.371583 C\n0.202331 0.035781 0.170346 C\n0.499492 0.658463 0.258973 C\n0.393641 0.357988 0.323247 C\n0.237671 0.841496 0.627792 C\n0.901998 0.242995 0.240428 C\n0.896961 0.788433 0.293506 C\n0.366535 0.031573 0.328941 C\n0.729849 0.667841 0.446925 C\n0.633506 0.964394 0.669304 C\n0.099208 0.489203 0.627787 C\n0.724429 0.281357 0.053678 C\n0.284924 0.384823 0.125822 C\n0.797333 0.962286 0.829527 C\n0.536295 0.071044 0.176120 C\n0.271926 0.332538 0.552959 C\n0.996058 0.604685 0.206720 C\n0.610880 0.844154 0.976820 C\n0.099688 0.211296 0.706553 C\n0.392463 0.155920 0.023577 C\n0.358423 0.472376 0.871125 C\n0.280701 0.718823 0.947355 C\n0.638574 0.526985 0.128458 C\n0.706589 0.641932 0.644200 O\n0.941824 0.923726 0.317236 O\n0.053144 0.075693 0.682021 O\n0.970164 0.420553 0.573109 O\n0.814033 0.291004 0.013127 O\n0.610151 0.302883 0.533075 O\n0.291079 0.354398 0.354762 O\n0.226325 0.905659 0.573781 O\n0.504166 0.063144 0.854880 O\n0.925757 0.042145 0.879471 O\n0.105924 0.626815 0.180434 O\n0.495122 0.222509 0.709471 O\n0.393518 0.694440 0.466877 O\n0.166728 0.340353 0.071039 O\n0.784701 0.799106 0.486919 O\n0.662390 0.043832 0.620043 O\n0.893721 0.374988 0.820937 O\n0.774114 0.095018 0.427143 O\n0.223006 0.203532 0.511925 O\n0.500502 0.937567 0.143280 O\n0.336738 0.951511 0.377836 O\n0.342457 0.398892 0.926021 O\n0.729225 0.922702 0.034646 O\n0.272318 0.076531 0.966917 O\n0.653943 0.601566 0.074105 O\n0.028202 0.578460 0.426941 O\n0.832780 0.657557 0.927482 O\n0.191121 0.706462 0.988448 O\n0.990063 0.221635 0.209694 O\n0.072948 0.956400 0.121310 O\n0.506875 0.776242 0.289125 O\n0.009642 0.778041 0.791188 O\n",
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"elements": [
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"C",
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],
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"density": 4.156097787600869,
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"volume": 1279.7065937531597,
"volume_molar": 10.140227946160087,
"formula_full": "Ir12 C32 O32",
"formula_reduced": "Ir3(CO)8",
"formula_anonymous": "A3B8C8",
"energy": -629.2439272,
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},
{
"id": "mp-1200931",
"created_at": "2022-09-04T14:42:16.104284Z",
"structure_string": "Al4 Bi8 Te8 Br4 Cl16\n1.0\n4.349357 10.813277 0.000000\n-4.349357 10.813277 0.000000\n0.000000 2.171562 13.605982\nAl Bi Te Br Cl\n4 8 8 4 16\ndirect\n0.610193 0.855662 0.826538 Al\n0.144338 0.389807 0.673462 Al\n0.389807 0.144338 0.173462 Al\n0.855662 0.610193 0.326538 Al\n0.688404 0.444740 0.889608 Bi\n0.555260 0.311596 0.610392 Bi\n0.311596 0.555260 0.110392 Bi\n0.444740 0.688404 0.389608 Bi\n0.810975 0.066952 0.110809 Bi\n0.933048 0.189025 0.389191 Bi\n0.189025 0.933048 0.889191 Bi\n0.066952 0.810975 0.610809 Bi\n0.554824 0.301103 0.959902 Te\n0.698897 0.445176 0.540098 Te\n0.445176 0.698897 0.040098 Te\n0.301103 0.554824 0.459902 Te\n0.954442 0.201065 0.034837 Te\n0.798935 0.045558 0.465163 Te\n0.045558 0.798935 0.965163 Te\n0.201065 0.954442 0.534837 Te\n0.124633 0.875367 0.250000 Br\n0.875367 0.124633 0.750000 Br\n0.625376 0.374624 0.250000 Br\n0.374624 0.625376 0.750000 Br\n0.792551 0.635725 0.918338 Cl\n0.364275 0.207449 0.581662 Cl\n0.207449 0.364275 0.081662 Cl\n0.635725 0.792551 0.418338 Cl\n0.374397 0.040348 0.908369 Cl\n0.959652 0.625603 0.591631 Cl\n0.625603 0.959652 0.091631 Cl\n0.040348 0.374397 0.408369 Cl\n0.557934 0.783162 0.719618 Cl\n0.216838 0.442066 0.780382 Cl\n0.442066 0.216838 0.280382 Cl\n0.783162 0.557934 0.219618 Cl\n0.703241 0.960349 0.769340 Cl\n0.039651 0.296759 0.730660 Cl\n0.296759 0.039651 0.230660 Cl\n0.960349 0.703241 0.269340 Cl\n",
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],
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{
"id": "mp-1096410",
"created_at": "2022-09-04T14:44:10.844962Z",
"structure_string": "La1 Ag2 Hg1\n1.0\n-5.916129 6.170150 8.764958\n5.916129 -6.170150 8.764958\n5.916129 6.170150 -8.764958\nLa Ag Hg\n1 2 1\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.254321 0.254321 Ag\n0.000000 0.745679 0.745679 Ag\n0.000000 0.500000 0.500000 Hg\n",
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{
"id": "mp-1245025",
"created_at": "2022-09-04T14:42:50.029460Z",
"structure_string": "B40 O60\n1.0\n11.634263 -0.527712 -0.717384\n-0.548070 10.541105 0.114079\n-0.757572 0.097041 10.507494\nB O\n40 60\ndirect\n0.855086 0.784157 0.035454 B\n0.299771 0.570014 0.559394 B\n0.838796 0.143270 0.123907 B\n0.847198 0.511737 0.769307 B\n0.273394 0.331096 0.930494 B\n0.856756 0.159169 0.457764 B\n0.646791 0.745814 0.477870 B\n0.302951 0.992061 0.469080 B\n0.097585 0.492081 0.197005 B\n0.697461 0.522389 0.433335 B\n0.350229 0.160103 0.079058 B\n0.927311 0.008207 0.974009 B\n0.087731 0.225565 0.489669 B\n0.378454 0.701312 0.173399 B\n0.781006 0.941118 0.524065 B\n0.657050 0.973640 0.108312 B\n0.323372 0.574257 0.977040 B\n0.654807 0.438553 0.819528 B\n0.799777 0.290779 0.788752 B\n0.587773 0.748049 0.141087 B\n0.026682 0.688943 0.801665 B\n0.467394 0.031557 0.952736 B\n0.473465 0.509212 0.688348 B\n0.675065 0.281741 0.448471 B\n0.503705 0.118755 0.508622 B\n0.232027 0.818287 0.293675 B\n0.938618 0.355091 0.215583 B\n0.055641 0.930038 0.828982 B\n0.910041 0.482333 0.426901 B\n0.475355 0.702336 0.566453 B\n0.681730 0.599782 0.008908 B\n0.550577 0.033408 0.746482 B\n0.761115 0.059201 0.727575 B\n0.167934 0.300377 0.711528 B\n0.241178 0.720887 0.805430 B\n0.213771 0.924745 0.680987 B\n0.361180 0.185218 0.316033 B\n0.097943 0.487373 0.589681 B\n0.040256 0.730350 0.193548 B\n0.219297 0.346533 0.328355 B\n0.849780 0.900529 0.972384 O\n0.886089 0.390858 0.785939 O\n0.291926 0.912765 0.372297 O\n0.653543 0.487851 0.949549 O\n0.357913 0.478106 0.628644 O\n0.180713 0.561245 0.530880 O\n0.113169 0.809701 0.280364 O\n0.152406 0.220774 0.607616 O\n0.360406 0.677622 0.513536 O\n0.222666 0.259497 0.827476 O\n0.781021 0.680658 0.998152 O\n0.549146 0.793531 0.513730 O\n0.465096 0.016007 0.822990 O\n0.255240 0.991218 0.577087 O\n0.271390 0.823885 0.729325 O\n0.554596 0.002255 0.041467 O\n0.973898 0.180281 0.470331 O\n0.943671 0.780740 0.137467 O\n0.122469 0.967190 0.731644 O\n0.740455 0.069944 0.141956 O\n0.137586 0.270186 0.383638 O\n0.374945 0.124209 0.209367 O\n0.812139 0.544879 0.423757 O\n0.370840 0.079944 0.987515 O\n0.025270 0.806038 0.859277 O\n0.983952 0.485476 0.538532 O\n0.126792 0.416338 0.697300 O\n0.519279 0.635071 0.671478 O\n0.586238 0.183137 0.449290 O\n0.322700 0.684627 0.900442 O\n0.916282 0.114446 0.043557 O\n0.671895 0.850878 0.147846 O\n0.603841 0.634886 0.091290 O\n0.926352 0.618102 0.770331 O\n0.664266 0.032238 0.790421 O\n0.305579 0.272670 0.048280 O\n0.024291 0.389329 0.140666 O\n0.639487 0.400943 0.436191 O\n0.354591 0.589448 0.104918 O\n0.533349 0.422631 0.753575 O\n0.790309 0.261381 0.458643 O\n0.694645 0.307080 0.822482 O\n0.511318 0.051733 0.616989 O\n0.827138 0.172748 0.743989 O\n0.132996 0.653838 0.781725 O\n0.806507 0.036749 0.439532 O\n0.629897 0.620809 0.437700 O\n0.486305 0.766803 0.190981 O\n0.732186 0.526576 0.750251 O\n0.067401 0.611517 0.165831 O\n0.287662 0.746393 0.221808 O\n0.938998 0.433183 0.318639 O\n0.292670 0.460112 0.918613 O\n0.016841 0.022154 0.898376 O\n0.384699 0.110690 0.439482 O\n0.858586 0.252108 0.196713 O\n0.327086 0.302003 0.324578 O\n0.197382 0.463014 0.274402 O\n0.748321 0.820906 0.475797 O\n0.788475 0.963645 0.652877 O\n",
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"formula_full": "B40 O60",
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{
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{
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}