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{
"id": "mp-1216341",
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"structure_string": "Zn9 Si2 Te3 P4 Pb9 O42\n1.0\n-4.278911 7.411290 0.000000\n-4.283573 -7.413982 -5.263790\n-4.278530 -7.411071 10.519402\nZn Si Te P Pb O\n9 2 3 4 9 42\ndirect\n0.999778 0.666592 0.082104 Zn\n0.000451 0.331564 0.417320 Zn\n0.999709 0.998920 0.749169 Zn\n0.748293 0.167370 0.832420 Zn\n0.749129 0.833333 0.166667 Zn\n0.748503 0.499297 0.500913 Zn\n0.251567 0.335102 0.916014 Zn\n0.251081 0.000075 0.251229 Zn\n0.251620 0.667747 0.584164 Zn\n0.666973 0.404755 0.929383 Si\n0.332835 0.261912 0.403950 Si\n0.999966 0.333333 0.666667 Te\n0.000194 0.000311 0.000110 Te\n0.999773 0.666356 0.333223 Te\n0.666391 0.070501 0.262722 P\n0.666675 0.736934 0.595870 P\n0.333167 0.596166 0.070611 P\n0.333872 0.929732 0.737464 P\n0.592330 0.068884 0.530297 Pb\n0.598586 0.725125 0.866600 Pb\n0.596427 0.397025 0.198707 Pb\n0.006861 0.941541 0.466734 Pb\n0.993149 0.597783 0.803036 Pb\n0.000695 0.269642 0.134626 Pb\n0.406365 0.004395 0.000425 Pb\n0.401545 0.662272 0.332908 Pb\n0.404144 0.333333 0.666667 Pb\n0.666365 0.639325 0.693557 O\n0.667089 0.299678 0.034158 O\n0.666133 0.972970 0.359979 O\n0.333483 0.027342 0.639776 O\n0.333185 0.693697 0.973354 O\n0.333252 0.366988 0.299176 O\n0.475675 0.736126 0.538724 O\n0.466820 0.404164 0.869118 O\n0.475524 0.069734 0.204679 O\n0.800077 0.901439 0.622044 O\n0.806140 0.578534 0.955364 O\n0.798663 0.235906 0.288159 O\n0.723426 0.685917 0.513400 O\n0.727453 0.351441 0.842615 O\n0.725381 0.020249 0.180595 O\n0.200825 0.930541 0.794609 O\n0.201110 0.596932 0.128655 O\n0.193538 0.262503 0.464215 O\n0.524109 0.980749 0.819934 O\n0.524537 0.646418 0.152738 O\n0.533397 0.315226 0.490718 O\n0.276593 0.765227 0.711290 O\n0.274597 0.430761 0.045174 O\n0.272242 0.088133 0.377969 O\n0.122596 0.200504 0.705362 O\n0.126391 0.870237 0.041266 O\n0.122088 0.533503 0.372394 O\n0.784866 0.178878 0.695653 O\n0.784690 0.848055 0.029698 O\n0.783171 0.514058 0.362503 O\n0.092631 0.739643 0.475564 O\n0.090248 0.405613 0.809026 O\n0.092867 0.074329 0.142504 O\n0.216731 0.466163 0.627971 O\n0.216191 0.133163 0.960940 O\n0.214888 0.796430 0.292067 O\n0.877423 0.927024 0.857769 O\n0.876034 0.592338 0.190829 O\n0.875609 0.261053 0.524308 O\n0.910335 0.487789 0.637680 O\n0.906610 0.152609 0.970830 O\n0.906937 0.818611 0.303636 O\n",
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"P",
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"density_atomic": 0.06889624870666948,
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"volume_molar": 8.740883390675853,
"formula_full": "Zn9 Si2 Te3 P4 Pb9 O42",
"formula_reduced": "Zn9Si2Te3P4(Pb3O14)3",
"formula_anonymous": "A2B3C4D9E9F42",
"energy": -435.82253263,
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"updated_at": "2021-11-28T01:35:57.342000Z",
"spacegroup": 5
},
{
"id": "mp-1217377",
"created_at": "2022-09-04T14:39:39.058724Z",
"structure_string": "Zn15 Te5 As2 P8 Pb15 O70\n1.0\n0.000037 0.000128 -5.278915\n-4.290543 -7.430918 0.000202\n-30.029226 22.290111 -0.000291\nZn Te As P Pb O\n15 5 2 8 15 70\ndirect\n0.500272 0.749527 0.000125 Zn\n0.499984 0.349435 0.200000 Zn\n0.500026 0.949395 0.399987 Zn\n0.503260 0.553784 0.598574 Zn\n0.503658 0.153871 0.798697 Zn\n0.500027 0.700270 0.149883 Zn\n0.500095 0.300224 0.349870 Zn\n0.500025 0.900215 0.549776 Zn\n0.503613 0.503354 0.751541 Zn\n0.503589 0.103421 0.951657 Zn\n0.499618 0.150423 0.050221 Zn\n0.499975 0.750384 0.250127 Zn\n0.499933 0.350397 0.450094 Zn\n0.503913 0.942754 0.649656 Zn\n0.503639 0.542772 0.849777 Zn\n0.000064 0.999899 0.000195 Te\n-0.000005 0.600006 0.200015 Te\n0.000010 0.199984 0.399941 Te\n0.000163 0.800100 0.599828 Te\n0.000205 0.399837 0.799979 Te\n0.462089 0.333345 0.666607 As\n0.462244 0.933293 0.866693 As\n0.540967 0.066688 0.133339 P\n0.540745 0.666700 0.333336 P\n0.541062 0.266424 0.533170 P\n0.541115 0.866603 0.733324 P\n0.540940 0.466932 0.933485 P\n0.459140 0.533308 0.066689 P\n0.459068 0.133318 0.266646 P\n0.458993 0.733368 0.466645 P\n0.999848 0.358657 0.119552 Pb\n0.000216 0.958625 0.319532 Pb\n0.999682 0.558799 0.519327 Pb\n0.001911 0.156957 0.719678 Pb\n0.002056 0.756951 0.919916 Pb\n0.999929 0.002165 0.200000 Pb\n0.000087 0.602233 0.400015 Pb\n0.002125 0.201852 0.599392 Pb\n0.001963 0.802357 0.799593 Pb\n0.999862 0.402743 0.000203 Pb\n0.000050 0.839049 0.080512 Pb\n0.000068 0.439021 0.280464 Pb\n0.000099 0.038958 0.480405 Pb\n0.001771 0.640873 0.680698 Pb\n0.002017 0.240918 0.880796 Pb\n0.249255 0.066712 0.133348 O\n0.249455 0.666710 0.333336 O\n0.249373 0.266908 0.533257 O\n0.249821 0.866699 0.733332 O\n0.249736 0.466491 0.933414 O\n0.750695 0.533225 0.066683 O\n0.750692 0.133307 0.266653 O\n0.750748 0.733418 0.466644 O\n0.786177 0.333363 0.666636 O\n0.786134 0.933194 0.866690 O\n0.788648 0.858405 0.024775 O\n0.788732 0.458469 0.224644 O\n0.788768 0.058407 0.424624 O\n0.787742 0.659552 0.624549 O\n0.787696 0.259500 0.824697 O\n0.788715 0.563023 0.156921 O\n0.788819 0.162972 0.356901 O\n0.787113 0.762441 0.556868 O\n0.787711 0.362375 0.757089 O\n0.789288 0.963055 0.957139 O\n0.787239 0.178357 0.018406 O\n0.788710 0.778510 0.218457 O\n0.788746 0.378480 0.418439 O\n0.789174 0.978204 0.618281 O\n0.787665 0.578053 0.818238 O\n0.211028 0.006108 0.043266 O\n0.211254 0.606128 0.243097 O\n0.211259 0.206091 0.443080 O\n0.210365 0.804567 0.642842 O\n0.210214 0.404614 0.843025 O\n0.211233 0.433882 0.175367 O\n0.211273 0.033810 0.375366 O\n0.210063 0.634857 0.574734 O\n0.210148 0.234710 0.775115 O\n0.211285 0.833736 0.975740 O\n0.211277 0.760068 0.181548 O\n0.211280 0.360021 0.381535 O\n0.211156 0.959373 0.581238 O\n0.210196 0.560651 0.781882 O\n0.210341 0.161381 0.982199 O\n0.655254 0.087446 0.095450 O\n0.655257 0.687421 0.295413 O\n0.655166 0.287056 0.495288 O\n0.655781 0.886918 0.695474 O\n0.655828 0.487323 0.895630 O\n0.655260 0.202464 0.160240 O\n0.655306 0.802415 0.360231 O\n0.656484 0.402076 0.559978 O\n0.655885 0.002349 0.760097 O\n0.654561 0.602780 0.960355 O\n0.655166 0.910195 0.144359 O\n0.655249 0.510126 0.344339 O\n0.654508 0.109976 0.544219 O\n0.655731 0.710736 0.744406 O\n0.656424 0.310925 0.944553 O\n0.344791 0.642055 0.039796 O\n0.344782 0.242165 0.239762 O\n0.344732 0.842184 0.439741 O\n0.327623 0.452038 0.637359 O\n0.327643 0.051902 0.837410 O\n0.344834 0.591998 0.104606 O\n0.344749 0.191975 0.304569 O\n0.344668 0.791950 0.504515 O\n0.327618 0.397102 0.707930 O\n0.327788 0.997134 0.908028 O\n0.344674 0.365836 0.055686 O\n0.344754 0.965790 0.255641 O\n0.344874 0.565785 0.455629 O\n0.327728 0.150901 0.654608 O\n0.327549 0.750960 0.854672 O\n",
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"elements": [
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],
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"formula_full": "Zn15 Te5 As2 P8 Pb15 O70",
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"energy": -721.46999097,
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"spacegroup": 1
},
{
"id": "mp-1178630",
"created_at": "2022-09-04T14:42:02.943542Z",
"structure_string": "Zr6 B1 H42 C12 I13 O12\n1.0\n7.245881 -9.173755 0.000000\n7.245881 9.173755 0.000000\n-4.368689 0.000000 10.843207\nZr B H C I O\n6 1 42 12 13 12\ndirect\n0.018082 0.781862 0.881801 Zr\n0.781862 0.881801 0.018082 Zr\n0.881801 0.018082 0.781862 Zr\n0.981918 0.218138 0.118199 Zr\n0.218138 0.118199 0.981918 Zr\n0.118199 0.981918 0.218138 Zr\n0.000000 0.000000 0.000000 B\n0.732966 0.459392 0.594615 H\n0.459392 0.594615 0.732966 H\n0.594615 0.732966 0.459392 H\n0.267034 0.540608 0.405385 H\n0.540608 0.405385 0.267034 H\n0.405385 0.267034 0.540608 H\n0.205933 0.577957 0.824993 H\n0.577957 0.824993 0.205933 H\n0.824993 0.205933 0.577957 H\n0.794067 0.422043 0.175007 H\n0.422043 0.175007 0.794067 H\n0.175007 0.794067 0.422043 H\n0.066302 0.465674 0.718305 H\n0.465674 0.718305 0.066302 H\n0.718305 0.066302 0.465674 H\n0.933698 0.534326 0.281695 H\n0.534326 0.281695 0.933698 H\n0.281695 0.933698 0.534326 H\n0.094291 0.491625 0.880893 H\n0.491625 0.880893 0.094291 H\n0.880893 0.094291 0.491625 H\n0.905709 0.508375 0.119107 H\n0.508375 0.119107 0.905709 H\n0.119107 0.905709 0.508375 H\n0.825994 0.486910 0.440195 H\n0.486910 0.440195 0.825994 H\n0.440195 0.825994 0.486910 H\n0.174006 0.513090 0.559805 H\n0.513090 0.559805 0.174006 H\n0.559805 0.174006 0.513090 H\n0.722719 0.335051 0.402367 H\n0.335051 0.402367 0.722719 H\n0.402367 0.722719 0.335051 H\n0.277281 0.664949 0.597633 H\n0.664949 0.597633 0.277281 H\n0.597633 0.277281 0.664949 H\n0.885349 0.364049 0.465008 H\n0.364049 0.465008 0.885349 H\n0.465008 0.885349 0.364049 H\n0.114651 0.635951 0.534992 H\n0.635951 0.534992 0.114651 H\n0.534992 0.114651 0.635951 H\n0.106542 0.536209 0.809181 C\n0.536209 0.809181 0.106542 C\n0.809181 0.106542 0.536209 C\n0.893458 0.463791 0.190819 C\n0.463791 0.190819 0.893458 C\n0.190819 0.893458 0.463791 C\n0.808660 0.402524 0.468926 C\n0.402524 0.468926 0.808660 C\n0.468926 0.808660 0.402524 C\n0.191340 0.597476 0.531074 C\n0.597476 0.531074 0.191340 C\n0.531074 0.191340 0.597476 C\n0.143921 0.742108 0.111849 I\n0.742108 0.111849 0.143921 I\n0.111849 0.143921 0.742108 I\n0.856079 0.257892 0.888151 I\n0.257892 0.888151 0.856079 I\n0.888151 0.856079 0.257892 I\n0.781261 0.635048 0.893165 I\n0.635048 0.893165 0.781261 I\n0.893165 0.781261 0.635048 I\n0.218739 0.364952 0.106835 I\n0.364952 0.106835 0.218739 I\n0.106835 0.218739 0.364952 I\n0.500000 0.500000 0.500000 I\n0.047127 0.628237 0.814466 O\n0.628237 0.814466 0.047127 O\n0.814466 0.047127 0.628237 O\n0.952873 0.371763 0.185534 O\n0.371763 0.185534 0.952873 O\n0.185534 0.952873 0.371763 O\n0.803062 0.427638 0.592765 O\n0.427638 0.592765 0.803062 O\n0.592765 0.803062 0.427638 O\n0.196938 0.572362 0.407236 O\n0.572362 0.407235 0.196938 O\n0.407235 0.196938 0.572362 O\n",
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{
"id": "mp-569292",
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"structure_string": "Zr4 Cu4 H32 C8 N4 Cl24\n1.0\n9.807090 0.000000 0.000000\n0.000000 10.669302 0.000000\n0.000000 4.273213 11.902918\nZr Cu H C N Cl\n4 4 32 8 4 24\ndirect\n0.752856 0.250530 0.500662 Zr\n0.247144 0.749470 0.499338 Zr\n0.747144 0.250530 0.000662 Zr\n0.252856 0.749470 0.999338 Zr\n0.299609 0.744330 0.260750 Cu\n0.200391 0.744330 0.760750 Cu\n0.799609 0.255670 0.239250 Cu\n0.700391 0.255670 0.739250 Cu\n0.607065 0.616023 0.702920 H\n0.842830 0.673673 0.362832 H\n0.625848 0.825569 0.556607 H\n0.713263 0.787858 0.285341 H\n0.157170 0.326327 0.637168 H\n0.342830 0.326327 0.137168 H\n0.786737 0.787858 0.785341 H\n0.892935 0.616023 0.202920 H\n0.726228 0.601997 0.223686 H\n0.374152 0.174431 0.443393 H\n0.273772 0.398003 0.776314 H\n0.392935 0.383977 0.297080 H\n0.657170 0.673673 0.862832 H\n0.286737 0.212142 0.714659 H\n0.692393 0.819795 0.075549 H\n0.107065 0.383977 0.797080 H\n0.776746 0.698836 0.027386 H\n0.109672 0.177407 0.748619 H\n0.226228 0.398003 0.276314 H\n0.125848 0.174431 0.943393 H\n0.723254 0.698836 0.527386 H\n0.307607 0.180205 0.924451 H\n0.807607 0.819795 0.575549 H\n0.773772 0.601997 0.723686 H\n0.276746 0.301164 0.472614 H\n0.390328 0.177407 0.248619 H\n0.192393 0.180205 0.424451 H\n0.213263 0.212142 0.214659 H\n0.890328 0.822593 0.251381 H\n0.223254 0.301164 0.972614 H\n0.609672 0.822593 0.751381 H\n0.874152 0.825569 0.056607 H\n0.313301 0.255780 0.219114 C\n0.186699 0.255780 0.719114 C\n0.813301 0.744220 0.280886 C\n0.715121 0.760549 0.580763 C\n0.686699 0.744220 0.780886 C\n0.284879 0.239451 0.419237 C\n0.215121 0.239451 0.919237 C\n0.784879 0.760549 0.080763 C\n0.195399 0.329170 0.800750 N\n0.695399 0.670830 0.699250 N\n0.304601 0.329170 0.300750 N\n0.804601 0.670830 0.199250 N\n0.080841 0.917286 0.406480 Cl\n0.161312 0.598324 0.395477 Cl\n0.573114 0.148221 0.645364 Cl\n0.426886 0.851779 0.354636 Cl\n0.427930 0.645180 0.155524 Cl\n0.073114 0.851779 0.854636 Cl\n0.663053 0.115162 0.386528 Cl\n0.838688 0.401676 0.604523 Cl\n0.836947 0.115162 0.886528 Cl\n0.336947 0.884838 0.613472 Cl\n0.927930 0.354820 0.344476 Cl\n0.163053 0.884838 0.113472 Cl\n0.580841 0.082714 0.093520 Cl\n0.072070 0.645180 0.655524 Cl\n0.419159 0.917286 0.906480 Cl\n0.096251 0.563782 0.105330 Cl\n0.919159 0.082714 0.593520 Cl\n0.903749 0.436218 0.894670 Cl\n0.572070 0.354820 0.844476 Cl\n0.338688 0.598324 0.895477 Cl\n0.596251 0.436218 0.394670 Cl\n0.661312 0.401676 0.104523 Cl\n0.926886 0.148221 0.145364 Cl\n0.403749 0.563782 0.605330 Cl\n",
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],
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"formula_full": "Zr4 Cu4 H32 C8 N4 Cl24",
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},
{
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{
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"structure_string": "Zr12 Si2 Bi2 P16 Pb1 O72\n1.0\n-8.998738 0.000000 0.000000\n4.495271 8.140826 0.000000\n-0.021233 -0.588049 -22.102496\nZr Si Bi P Pb O\n12 2 2 16 1 72\ndirect\n0.816045 0.631033 0.046797 Zr\n0.535517 0.072654 0.116797 Zr\n0.483032 0.967331 0.379808 Zr\n0.204020 0.406829 0.449594 Zr\n0.132948 0.263382 0.215575 Zr\n0.146792 0.294772 0.713785 Zr\n0.856118 0.702005 0.286558 Zr\n0.868108 0.733376 0.781975 Zr\n0.800818 0.598151 0.548001 Zr\n0.524219 0.038920 0.619238 Zr\n0.465230 0.933490 0.883959 Zr\n0.185100 0.371432 0.952702 Zr\n0.098958 0.894818 0.157172 Si\n0.767036 0.230743 0.489623 Si\n0.335372 0.681051 0.166527 Bi\n0.001216 0.013994 0.499762 Bi\n0.707624 0.984538 0.247782 P\n0.511247 0.752092 0.015372 P\n0.566224 0.436333 0.177418 P\n0.153345 0.579475 0.317695 P\n0.375018 0.320659 0.581861 P\n0.961112 0.345847 0.085131 P\n0.177224 0.086528 0.348630 P\n0.233981 0.771865 0.510211 P\n0.820495 0.913903 0.651074 P\n0.040159 0.655178 0.913926 P\n0.628237 0.681260 0.418646 P\n0.849181 0.423753 0.680642 P\n0.432524 0.566014 0.823241 P\n0.900493 0.099958 0.843573 P\n0.482292 0.242957 0.985443 P\n0.292551 0.010223 0.751842 P\n0.666767 0.333528 0.832083 Pb\n0.790868 0.192899 0.101882 O\n0.531210 0.256024 0.166148 O\n0.462972 0.128658 0.039075 O\n0.631058 0.029553 0.301786 O\n0.578540 0.936475 0.192028 O\n0.731099 0.835312 0.258113 O\n0.676135 0.743857 0.020236 O\n0.482429 0.823649 0.077515 O\n0.283533 0.892019 0.147740 O\n0.675517 0.503474 0.234771 O\n0.647489 0.538118 0.121671 O\n0.304049 0.750284 0.328342 O\n0.355566 0.583124 0.004701 O\n0.459822 0.528870 0.437461 O\n0.014272 0.784427 0.215691 O\n0.985292 0.822278 0.096277 O\n0.393050 0.435063 0.187849 O\n0.196641 0.591315 0.497592 O\n0.181951 0.510763 0.255494 O\n0.143844 0.461485 0.368485 O\n0.982543 0.578156 0.316063 O\n0.299883 0.363365 0.637279 O\n0.934746 0.493915 0.075401 O\n0.245110 0.274998 0.526754 O\n0.089898 0.392397 0.139749 O\n0.397555 0.170387 0.591066 O\n0.032789 0.301333 0.029250 O\n0.343956 0.080946 0.352031 O\n0.189392 0.204950 0.298406 O\n0.152646 0.160124 0.411020 O\n0.142701 0.085559 0.169581 O\n0.951060 0.227489 0.480191 O\n0.342960 0.837168 0.567722 O\n0.316322 0.875623 0.454890 O\n0.874424 0.137161 0.229863 O\n0.972614 0.085023 0.663085 O\n0.022131 0.916728 0.339802 O\n0.120476 0.857817 0.765531 O\n0.681995 0.121115 0.548220 O\n0.653282 0.157435 0.428786 O\n0.060871 0.771330 0.520515 O\n0.872582 0.924269 0.831208 O\n0.852705 0.849305 0.588551 O\n0.807130 0.794404 0.700856 O\n0.651905 0.916524 0.648471 O\n0.962082 0.692603 0.969498 O\n0.599123 0.827457 0.407811 O\n0.920057 0.620689 0.858158 O\n0.758015 0.732398 0.473594 O\n0.063266 0.503520 0.922275 O\n0.699076 0.633565 0.363837 O\n0.014225 0.414006 0.686563 O\n0.866398 0.537953 0.627997 O\n0.823993 0.503339 0.740271 O\n0.808397 0.421286 0.500831 O\n0.608620 0.576365 0.811553 O\n0.012740 0.173006 0.900440 O\n0.979653 0.207583 0.788525 O\n0.542824 0.473423 0.564781 O\n0.637810 0.411043 0.995304 O\n0.693397 0.253894 0.672002 O\n0.353731 0.459556 0.878657 O\n0.319792 0.492391 0.766601 O\n0.724300 0.089336 0.855317 O\n0.506765 0.161030 0.926644 O\n0.317123 0.252083 0.979820 O\n0.268737 0.161955 0.744151 O\n0.413439 0.044637 0.807669 O\n0.368551 0.972181 0.696104 O\n0.528859 0.871710 0.965260 O\n0.460538 0.741815 0.835437 O\n0.212478 0.807925 0.901302 O\n",
"nsites": 105,
"nelements": 6,
"elements": [
"Zr",
"Si",
"Bi",
"P",
"Pb",
"O"
],
"chemical_system": "Bi-O-P-Pb-Si-Zr",
"density": 3.5110356052441833,
"density_atomic": 0.06484819594379354,
"volume": 1619.1660920067475,
"volume_molar": 9.286520114174994,
"formula_full": "Zr12 Si2 Bi2 P16 Pb1 O72",
"formula_reduced": "Zr12Si2Bi2P16PbO72",
"formula_anonymous": "AB2C2D12E16F72",
"energy": -895.6030990600002,
"energy_per_atom": -8.529553324380954,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -846.13909906,
"band_gap": 2.9575,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:56.924000Z",
"spacegroup": 1
},
{
"id": "mp-1196506",
"created_at": "2022-09-04T14:43:03.916342Z",
"structure_string": "Zr10 Si12 H72 C24 Br40 O12\n1.0\n-10.173764 0.000000 1.301801\n-0.076300 0.000000 -14.186231\n0.000000 -23.750825 0.000000\nZr Si H C Br O\n10 12 72 24 40 12\ndirect\n0.500000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.838877 0.099855 0.810321 Zr\n0.161123 0.400145 0.310321 Zr\n0.161123 0.900145 0.189679 Zr\n0.838877 0.599855 0.689679 Zr\n0.091190 0.950414 0.866664 Zr\n0.908810 0.549586 0.366664 Zr\n0.908810 0.049586 0.133336 Zr\n0.091190 0.450414 0.633336 Zr\n0.648130 0.156619 0.418362 Si\n0.351870 0.343381 0.918362 Si\n0.351870 0.843381 0.581638 Si\n0.648130 0.656619 0.081638 Si\n0.486253 0.227817 0.525724 Si\n0.513747 0.272183 0.025724 Si\n0.513747 0.772183 0.474276 Si\n0.486253 0.727817 0.974276 Si\n0.336317 0.065809 0.610924 Si\n0.663683 0.434191 0.110924 Si\n0.663683 0.934191 0.389076 Si\n0.336317 0.565809 0.889076 Si\n0.569639 0.281219 0.360878 H\n0.430361 0.218781 0.860878 H\n0.430361 0.718781 0.639122 H\n0.569639 0.781219 0.139122 H\n0.619118 0.189126 0.318558 H\n0.380882 0.310874 0.818558 H\n0.380882 0.810874 0.681442 H\n0.619118 0.689126 0.181442 H\n0.463552 0.172135 0.353492 H\n0.536448 0.327865 0.853492 H\n0.536448 0.827865 0.646508 H\n0.463552 0.672135 0.146508 H\n0.859877 0.171454 0.468572 H\n0.140123 0.328546 0.968572 H\n0.140123 0.828546 0.531428 H\n0.859877 0.671454 0.031428 H\n0.881893 0.181251 0.394058 H\n0.118107 0.318749 0.894058 H\n0.118107 0.818749 0.605942 H\n0.881893 0.681251 0.105942 H\n0.836384 0.278554 0.432455 H\n0.163616 0.221446 0.932455 H\n0.163616 0.721446 0.567545 H\n0.836384 0.778554 0.067545 H\n0.313392 0.332824 0.518087 H\n0.686608 0.167176 0.018087 H\n0.686608 0.667176 0.481913 H\n0.313392 0.832824 0.981913 H\n0.425776 0.349535 0.461362 H\n0.574224 0.150465 0.961362 H\n0.574224 0.650465 0.538638 H\n0.425776 0.849535 0.038638 H\n0.302470 0.249371 0.461430 H\n0.697530 0.250629 0.961430 H\n0.697530 0.750629 0.538570 H\n0.302470 0.749371 0.038570 H\n0.668141 0.251327 0.594884 H\n0.331859 0.248673 0.094884 H\n0.331859 0.748673 0.405116 H\n0.668141 0.751327 0.905116 H\n0.672165 0.349815 0.547970 H\n0.327835 0.150185 0.047970 H\n0.327835 0.650185 0.452030 H\n0.672165 0.849815 0.952030 H\n0.555547 0.336767 0.603029 H\n0.444453 0.163233 0.103029 H\n0.444453 0.663233 0.396971 H\n0.555547 0.836767 0.896971 H\n0.111314 0.053077 0.570421 H\n0.888686 0.446923 0.070421 H\n0.888686 0.946923 0.429579 H\n0.111314 0.553077 0.929579 H\n0.112086 0.005192 0.639936 H\n0.887914 0.494808 0.139936 H\n0.887914 0.994808 0.360064 H\n0.112086 0.505192 0.860064 H\n0.128345 0.129413 0.630425 H\n0.871655 0.370587 0.130425 H\n0.871655 0.870587 0.369575 H\n0.128345 0.629413 0.869575 H\n0.400378 0.162649 0.693877 H\n0.599622 0.337351 0.193877 H\n0.599622 0.837351 0.306123 H\n0.400378 0.662649 0.806123 H\n0.373979 0.040948 0.711791 H\n0.626021 0.459052 0.211791 H\n0.626021 0.959052 0.288209 H\n0.373979 0.540948 0.788209 H\n0.523670 0.088164 0.678053 H\n0.476330 0.411836 0.178053 H\n0.476330 0.911836 0.321947 H\n0.523670 0.588164 0.821947 H\n0.566375 0.203717 0.357309 C\n0.433625 0.296283 0.857309 C\n0.433625 0.796283 0.642691 C\n0.566375 0.703717 0.142691 C\n0.822415 0.200396 0.429776 C\n0.177585 0.299604 0.929776 C\n0.177585 0.799604 0.570224 C\n0.822415 0.700396 0.070224 C\n0.370706 0.295346 0.488218 C\n0.629294 0.204654 0.988218 C\n0.629294 0.704654 0.511782 C\n0.370706 0.795346 0.011782 C\n0.606756 0.296977 0.572079 C\n0.393244 0.203023 0.072079 C\n0.393244 0.703023 0.427921 C\n0.606756 0.796977 0.927921 C\n0.155699 0.063216 0.612481 C\n0.844301 0.436784 0.112481 C\n0.844301 0.936784 0.387519 C\n0.155699 0.563216 0.887519 C\n0.417232 0.091390 0.679609 C\n0.582768 0.408610 0.179609 C\n0.582768 0.908610 0.320391 C\n0.417232 0.591390 0.820391 C\n0.710878 0.005520 0.558376 Br\n0.289122 0.494480 0.058376 Br\n0.289122 0.994480 0.441624 Br\n0.710878 0.505520 0.941624 Br\n0.597624 0.046576 0.828637 Br\n0.402376 0.453424 0.328637 Br\n0.402376 0.953424 0.171363 Br\n0.597624 0.546576 0.671363 Br\n0.844283 0.271572 0.842355 Br\n0.155717 0.228428 0.342355 Br\n0.155717 0.728428 0.157645 Br\n0.844283 0.771572 0.657645 Br\n0.825837 0.126815 0.705109 Br\n0.174163 0.373185 0.205109 Br\n0.174163 0.873185 0.294891 Br\n0.825837 0.626815 0.794891 Br\n0.911733 0.052523 0.919123 Br\n0.088267 0.447477 0.419123 Br\n0.088267 0.947477 0.080877 Br\n0.911733 0.552523 0.580877 Br\n0.877727 0.910641 0.796424 Br\n0.122273 0.589359 0.296424 Br\n0.122273 0.089359 0.203576 Br\n0.877727 0.410641 0.703576 Br\n0.114640 0.113927 0.800202 Br\n0.885360 0.386073 0.300202 Br\n0.885360 0.886073 0.199798 Br\n0.114640 0.613927 0.699798 Br\n0.017583 0.807633 0.928577 Br\n0.982417 0.692367 0.428577 Br\n0.982417 0.192367 0.071423 Br\n0.017583 0.307633 0.571423 Br\n0.276214 0.028434 0.930015 Br\n0.723786 0.471566 0.430015 Br\n0.723786 0.971566 0.069985 Br\n0.276214 0.528434 0.569985 Br\n0.236315 0.866952 0.800187 Br\n0.763686 0.633048 0.300187 Br\n0.763686 0.133048 0.199813 Br\n0.236315 0.366952 0.699813 Br\n0.622529 0.036223 0.418730 O\n0.377471 0.463777 0.918730 O\n0.377471 0.963777 0.581270 O\n0.622529 0.536223 0.081270 O\n0.559123 0.159505 0.478475 O\n0.440877 0.340495 0.978475 O\n0.440877 0.840495 0.521525 O\n0.559123 0.659505 0.021525 O\n0.412128 0.130060 0.558187 O\n0.587872 0.369940 0.058187 O\n0.587872 0.869940 0.441813 O\n0.412128 0.630060 0.941813 O\n",
"nsites": 170,
"nelements": 6,
"elements": [
"Zr",
"Si",
"H",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-H-O-Si-Zr",
"density": 2.419583793682226,
"density_atomic": 0.04955902486890934,
"volume": 3430.2531264421395,
"volume_molar": 12.151451276390969,
"formula_full": "Zr10 Si12 H72 C24 Br40 O12",
"formula_reduced": "Zr5Si6H36C12(Br10O3)2",
"formula_anonymous": "A5B6C6D12E20F36",
"energy": -915.36030337,
"energy_per_atom": -5.384472372764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -885.7563033699998,
"band_gap": 2.1937,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.010351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.549000Z",
"spacegroup": 14
}
]
}