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{
"id": "mp-773133",
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"structure_string": "K12 Cu4 B8 P16 H12 O68\n1.0\n17.840987 0.000000 0.000000\n0.000000 9.490984 0.000000\n0.000000 3.643707 8.991501\nK Cu B P H O\n12 4 8 16 12 68\ndirect\n0.868752 0.055320 0.015774 K\n0.631248 0.555320 0.015774 K\n0.130863 0.463994 0.372060 K\n0.888006 0.098325 0.543301 K\n0.388006 0.401675 0.456699 K\n0.630863 0.036006 0.627940 K\n0.369137 0.963994 0.372060 K\n0.611994 0.598325 0.543301 K\n0.111994 0.901675 0.456699 K\n0.869137 0.536006 0.627940 K\n0.368752 0.444680 0.984226 K\n0.131248 0.944680 0.984226 K\n0.832302 0.436660 0.025918 Cu\n0.667698 0.936660 0.025918 Cu\n0.332302 0.063340 0.974082 Cu\n0.167698 0.563340 0.974082 Cu\n0.586692 0.206993 0.011142 B\n0.913308 0.706993 0.011142 B\n0.908391 0.492615 0.276698 B\n0.591609 0.992615 0.276698 B\n0.408391 0.007385 0.723302 B\n0.091609 0.507385 0.723302 B\n0.086692 0.293007 0.988858 B\n0.413308 0.793007 0.988858 B\n0.219495 0.222962 0.141715 P\n0.977668 0.269910 0.203784 P\n0.518724 0.256499 0.246882 P\n0.280505 0.722962 0.141715 P\n0.522332 0.769910 0.203784 P\n0.759184 0.393498 0.349172 P\n0.981276 0.756499 0.246882 P\n0.740816 0.893498 0.349172 P\n0.259184 0.106502 0.650828 P\n0.018724 0.243501 0.753118 P\n0.240816 0.606502 0.650828 P\n0.477668 0.230090 0.796216 P\n0.719495 0.277038 0.858285 P\n0.481276 0.743501 0.753118 P\n0.022332 0.730090 0.796216 P\n0.780505 0.777038 0.858285 P\n0.759609 0.151995 0.270733 H\n0.222639 0.167262 0.392203 H\n0.534481 0.474681 0.296939 H\n0.740391 0.651995 0.270733 H\n0.277361 0.667262 0.392203 H\n0.965519 0.974681 0.296939 H\n0.034481 0.025319 0.703061 H\n0.722639 0.332738 0.607797 H\n0.259609 0.348005 0.729267 H\n0.465519 0.525319 0.703061 H\n0.777361 0.832738 0.607797 H\n0.240391 0.848005 0.729267 H\n0.148507 0.184944 0.065110 O\n0.618242 0.068157 0.123538 O\n0.291707 0.189126 0.076143 O\n0.537433 0.291086 0.077513 O\n0.906141 0.273523 0.115729 O\n0.046277 0.338718 0.098243 O\n0.217131 0.389004 0.129076 O\n0.351493 0.684944 0.065110 O\n0.881758 0.568157 0.123538 O\n0.208293 0.689126 0.076143 O\n0.782270 0.049227 0.327034 O\n0.747985 0.349016 0.215449 O\n0.995840 0.109986 0.314418 O\n0.215594 0.115067 0.310655 O\n0.435942 0.255935 0.272245 O\n0.962567 0.791086 0.077513 O\n0.560346 0.103442 0.337066 O\n0.593859 0.773523 0.115729 O\n0.453723 0.838718 0.098243 O\n0.561272 0.377400 0.292084 O\n0.969578 0.378852 0.292855 O\n0.282869 0.889004 0.129076 O\n0.717730 0.549227 0.327034 O\n0.752015 0.849016 0.215449 O\n0.845827 0.414500 0.376859 O\n0.504160 0.609986 0.314418 O\n0.284406 0.615067 0.310655 O\n0.064058 0.755935 0.272245 O\n0.939654 0.603442 0.337066 O\n0.229755 0.222687 0.504783 O\n0.729755 0.277313 0.495217 O\n0.938728 0.877400 0.292084 O\n0.530422 0.878852 0.292855 O\n0.345827 0.085500 0.623141 O\n0.654173 0.914500 0.376859 O\n0.469578 0.121148 0.707145 O\n0.061272 0.122600 0.707916 O\n0.270245 0.722687 0.504783 O\n0.770245 0.777313 0.495217 O\n0.060346 0.396558 0.662934 O\n0.935942 0.244065 0.727755 O\n0.715594 0.384933 0.689345 O\n0.495840 0.390014 0.685582 O\n0.154173 0.585500 0.623141 O\n0.247985 0.150984 0.784551 O\n0.282270 0.450773 0.672966 O\n0.717131 0.110996 0.870924 O\n0.030422 0.621148 0.707145 O\n0.438728 0.622600 0.707916 O\n0.546277 0.161282 0.901757 O\n0.406141 0.226477 0.884271 O\n0.439654 0.896558 0.662934 O\n0.037433 0.208914 0.922487 O\n0.564058 0.744065 0.727755 O\n0.784406 0.884933 0.689345 O\n0.004160 0.890014 0.685582 O\n0.252015 0.650984 0.784551 O\n0.217730 0.950773 0.672966 O\n0.791707 0.310874 0.923857 O\n0.118242 0.431843 0.876462 O\n0.648507 0.315056 0.934890 O\n0.782869 0.610996 0.870924 O\n0.953723 0.661282 0.901757 O\n0.093859 0.726477 0.884271 O\n0.462567 0.708914 0.922487 O\n0.708293 0.810874 0.923857 O\n0.381758 0.931843 0.876462 O\n0.851493 0.815056 0.934890 O\n",
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"elements": [
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"volume_molar": 7.640679295249741,
"formula_full": "K12 Cu4 B8 P16 H12 O68",
"formula_reduced": "K3CuB2P4H3O17",
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"energy": -836.39494205,
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"spacegroup": 14
},
{
"id": "mp-1223475",
"created_at": "2022-09-04T14:41:58.582773Z",
"structure_string": "K2 Na2 Ca2 Th2 Si16 O40\n1.0\n7.631823 0.000000 0.000000\n0.000000 7.631823 0.000000\n0.000000 0.000000 14.967468\nK Na Ca Th Si O\n2 2 2 2 16 40\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.250000 Na\n0.500000 0.000000 0.750000 Na\n0.500000 0.000000 0.250000 Ca\n0.000000 0.500000 0.750000 Ca\n0.000000 0.000000 0.250000 Th\n0.000000 0.000000 0.750000 Th\n0.256925 0.335276 0.391725 Si\n0.743075 0.664724 0.391725 Si\n0.662828 0.260812 0.392583 Si\n0.337172 0.739188 0.392583 Si\n0.739188 0.337172 0.892583 Si\n0.260812 0.662828 0.892583 Si\n0.335276 0.256925 0.891725 Si\n0.664724 0.743075 0.891725 Si\n0.739188 0.662828 0.607417 Si\n0.260812 0.337172 0.607417 Si\n0.335276 0.743075 0.608275 Si\n0.664724 0.256925 0.608275 Si\n0.256925 0.664724 0.108275 Si\n0.743075 0.335276 0.108275 Si\n0.662828 0.739188 0.107417 Si\n0.337172 0.260812 0.107417 Si\n0.102841 0.240688 0.338301 O\n0.897159 0.759312 0.338301 O\n0.746673 0.103304 0.335873 O\n0.253327 0.896696 0.335873 O\n0.896696 0.253327 0.835873 O\n0.103304 0.746673 0.835873 O\n0.240688 0.102841 0.838301 O\n0.759312 0.897159 0.838301 O\n0.896696 0.746673 0.664127 O\n0.103304 0.253327 0.664127 O\n0.240688 0.897159 0.661699 O\n0.759312 0.102841 0.661699 O\n0.102841 0.759312 0.161699 O\n0.897159 0.240688 0.161699 O\n0.746673 0.896696 0.164127 O\n0.253327 0.103304 0.164127 O\n0.230847 0.311191 0.500013 O\n0.769153 0.688809 0.500013 O\n0.688809 0.230847 0.499987 O\n0.311191 0.769153 0.499987 O\n0.769153 0.311191 0.999987 O\n0.230847 0.688809 0.999987 O\n0.311191 0.230847 0.000013 O\n0.688809 0.769153 0.000013 O\n0.451910 0.254455 0.365392 O\n0.548090 0.745545 0.365392 O\n0.741765 0.454263 0.366873 O\n0.258235 0.545737 0.366873 O\n0.545737 0.258235 0.866873 O\n0.454263 0.741765 0.866873 O\n0.254455 0.451910 0.865392 O\n0.745545 0.548090 0.865392 O\n0.545737 0.741765 0.633127 O\n0.454263 0.258235 0.633127 O\n0.254455 0.548090 0.634608 O\n0.745545 0.451910 0.634608 O\n0.451910 0.745545 0.134608 O\n0.548090 0.254455 0.134608 O\n0.741765 0.545737 0.133127 O\n0.258235 0.454263 0.133127 O\n",
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"formula_full": "K2 Na2 Ca2 Th2 Si16 O40",
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"spacegroup": 112
},
{
"id": "mp-1233527",
"created_at": "2022-09-04T14:40:26.601883Z",
"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n-0.064375 -6.063912 0.080892\n-5.566992 -0.078825 -0.009989\n-0.027566 0.110530 -8.360038\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.575423 0.528720 0.738669 Sr\n0.925954 0.056707 0.273700 Sr\n0.057157 0.969554 0.732959 Pr\n0.390805 0.474066 0.296838 Pr\n0.783408 0.614079 0.103421 Mg\n0.149419 0.446774 0.936981 Fe\n0.497036 0.008663 0.527744 Fe\n0.984000 0.507365 0.509017 Ru\n0.497278 0.015180 0.999729 Ru\n0.971981 0.397130 0.746792 O\n0.434334 0.121702 0.770792 O\n0.009971 0.593782 0.272212 O\n0.559391 0.836434 0.214063 O\n0.185309 0.214002 0.478745 O\n0.652763 0.302818 0.076463 O\n0.780377 0.844197 0.926557 O\n0.275422 0.711077 0.544869 O\n0.793432 0.800452 0.547724 O\n0.302269 0.740906 0.929261 O\n0.222065 0.197075 0.089164 O\n0.690300 0.309790 0.467633 O\n",
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{
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"structure_string": "Al4 Zn4 P8 H13 N3 O32\n1.0\n9.002909 0.000000 0.000000\n-1.370540 -9.392761 0.000000\n-1.242302 0.131235 -9.418411\nAl Zn P H N O\n4 4 8 13 3 32\ndirect\n0.064849 0.205720 0.950352 Al\n0.387079 0.569432 0.685672 Al\n0.611669 0.432375 0.310460 Al\n0.889236 0.690306 0.579294 Al\n0.126501 0.317052 0.445822 Zn\n0.448183 0.042577 0.795190 Zn\n0.559051 0.957015 0.207774 Zn\n0.935962 0.779350 0.027641 Zn\n0.094142 0.917514 0.789237 P\n0.036446 0.432234 0.711376 P\n0.472546 0.293114 0.562630 P\n0.584414 0.782695 0.914574 P\n0.411582 0.209436 0.084244 P\n0.547049 0.706895 0.445006 P\n0.956177 0.558043 0.295680 P\n0.918014 0.074971 0.199677 P\n0.255470 0.636447 0.983615 H\n0.175939 0.591616 0.131253 H\n0.147855 0.093432 0.320083 H\n0.270851 0.475368 0.057424 H\n0.369151 0.624951 0.135898 H\n0.623210 0.377225 0.873506 H\n0.719556 0.538016 0.937731 H\n0.778067 0.975872 0.625879 H\n0.675893 0.111361 0.591748 H\n0.813662 0.411501 0.879583 H\n0.736228 0.383353 0.028971 H\n0.769525 0.051781 0.464194 H\n0.869227 0.142075 0.605658 H\n0.268131 0.581934 0.077314 N\n0.722477 0.427072 0.929929 N\n0.773607 0.069491 0.572009 N\n0.102179 0.813270 0.913555 O\n0.016414 0.363614 0.859257 O\n0.036661 0.057316 0.835875 O\n0.006143 0.310456 0.601443 O\n0.052306 0.127688 0.332944 O\n0.089279 0.475373 0.333956 O\n0.196312 0.516581 0.713469 O\n0.244429 0.954457 0.731545 O\n0.250327 0.254825 0.038039 O\n0.322013 0.262440 0.465327 O\n0.410107 0.663265 0.528209 O\n0.461962 0.659970 0.843588 O\n0.467616 0.410728 0.676158 O\n0.485640 0.183170 0.952293 O\n0.600249 0.912867 0.817842 O\n0.541810 0.854618 0.385825 O\n0.520455 0.161794 0.640104 O\n0.399382 0.081850 0.184104 O\n0.532642 0.815417 0.057167 O\n0.538702 0.595337 0.322571 O\n0.505202 0.345338 0.160312 O\n0.601311 0.344049 0.471652 O\n0.693910 0.699653 0.550443 O\n0.733456 0.715789 0.934318 O\n0.769475 0.075515 0.258912 O\n0.801369 0.456944 0.277711 O\n0.920306 0.538288 0.685100 O\n0.971230 0.851089 0.665966 O\n0.951834 0.670652 0.413389 O\n0.958278 0.933517 0.160381 O\n0.982824 0.624955 0.152712 O\n0.937729 0.186252 0.080311 O\n",
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{
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"structure_string": "Tl8 H4 Pt4 C20 N20 O4\n1.0\n20.629450 0.000000 0.000000\n0.000000 6.781692 0.000000\n0.000000 4.018612 8.287683\nTl H Pt C N O\n8 4 4 20 20 4\ndirect\n0.281712 0.735393 0.823590 Tl\n0.781712 0.264607 0.676410 Tl\n0.218288 0.735393 0.323590 Tl\n0.417844 0.360190 0.708729 Tl\n0.917844 0.639810 0.791271 Tl\n0.582156 0.639810 0.291271 Tl\n0.082156 0.360190 0.208729 Tl\n0.718288 0.264607 0.176410 Tl\n0.084204 0.586799 0.446556 H\n0.584204 0.413201 0.053444 H\n0.415796 0.586799 0.946556 H\n0.915796 0.413201 0.553444 H\n0.119474 0.228581 0.692319 Pt\n0.380526 0.228581 0.192319 Pt\n0.880526 0.771419 0.307681 Pt\n0.619474 0.771419 0.807681 Pt\n0.085928 0.432238 0.782833 C\n0.212103 0.320678 0.703304 C\n0.126159 0.986628 0.913551 C\n0.414072 0.432238 0.282833 C\n0.287897 0.320678 0.203304 C\n0.373841 0.986628 0.413551 C\n0.026907 0.154255 0.667360 C\n0.973093 0.845745 0.332640 C\n0.526907 0.845745 0.832640 C\n0.585928 0.567762 0.717167 C\n0.348568 0.031510 0.094657 C\n0.712103 0.679322 0.796696 C\n0.626159 0.013372 0.586449 C\n0.651432 0.968490 0.905343 C\n0.151432 0.031510 0.594657 C\n0.473093 0.154255 0.167360 C\n0.787897 0.679322 0.296696 C\n0.914072 0.567762 0.217167 C\n0.873841 0.013372 0.086449 C\n0.848568 0.968490 0.405343 C\n0.472588 0.876380 0.853461 N\n0.527412 0.123620 0.146539 N\n0.867487 0.153115 0.955089 N\n0.765540 0.619808 0.798172 N\n0.367487 0.846885 0.544911 N\n0.171454 0.931633 0.528058 N\n0.671454 0.068367 0.971942 N\n0.132513 0.846885 0.044911 N\n0.972588 0.123620 0.646539 N\n0.437323 0.540065 0.339908 N\n0.265540 0.380192 0.701828 N\n0.632513 0.153115 0.455089 N\n0.734460 0.619808 0.298172 N\n0.234460 0.380192 0.201828 N\n0.937323 0.459935 0.160092 N\n0.562677 0.459935 0.660092 N\n0.027412 0.876380 0.353461 N\n0.328546 0.931633 0.028058 N\n0.062677 0.540065 0.839908 N\n0.828546 0.068367 0.471942 N\n0.384073 0.473702 0.954589 O\n0.884073 0.526298 0.545411 O\n0.115927 0.473702 0.454589 O\n0.615927 0.526298 0.045411 O\n",
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},
{
"id": "mp-695616",
"created_at": "2022-09-04T14:42:09.191354Z",
"structure_string": "Ca12 Ti2 Al10 Si12 O50 F10\n1.0\n5.404927 0.000000 0.000000\n-1.464659 5.205114 0.000000\n-1.123302 -1.473247 38.462201\nCa Ti Al Si O F\n12 2 10 12 50 10\ndirect\n0.955558 0.284602 0.043462 Ca\n0.464063 0.790335 0.209169 Ca\n0.962700 0.289434 0.375436 Ca\n0.462594 0.789348 0.542052 Ca\n0.540784 0.214142 0.126621 Ca\n0.961596 0.288377 0.708238 Ca\n0.039513 0.712921 0.292181 Ca\n0.460096 0.792168 0.871881 Ca\n0.539351 0.212620 0.458732 Ca\n0.039219 0.712605 0.625318 Ca\n0.538856 0.211905 0.790809 Ca\n0.030657 0.702357 0.955883 Ca\n0.249602 0.240848 0.912768 Ti\n0.478874 0.495630 0.997479 Ti\n0.751364 0.747953 0.084972 Al\n0.001563 0.000821 0.167406 Al\n0.250317 0.250606 0.250339 Al\n0.500163 0.499880 0.333475 Al\n0.749713 0.749985 0.416722 Al\n0.999884 0.999659 0.500022 Al\n0.249560 0.249800 0.583296 Al\n0.499655 0.499605 0.666486 Al\n0.749596 0.749906 0.749452 Al\n0.006567 0.001029 0.832591 Al\n0.190636 0.562394 0.126255 Si\n0.688893 0.061832 0.291834 Si\n0.188599 0.561547 0.458343 Si\n0.309604 0.936588 0.044890 Si\n0.688469 0.061484 0.624870 Si\n0.812623 0.439573 0.208745 Si\n0.187904 0.560349 0.790114 Si\n0.311582 0.938661 0.375008 Si\n0.689266 0.060198 0.959034 Si\n0.811501 0.438571 0.541615 Si\n0.311057 0.938203 0.707980 Si\n0.813002 0.441916 0.872006 Si\n0.305981 0.165253 0.017468 O\n0.913245 0.503878 0.103614 O\n0.809377 0.677172 0.182874 O\n0.426611 0.559085 0.100063 O\n0.248553 0.839485 0.148737 O\n0.412394 0.004311 0.268930 O\n0.244289 0.661498 0.022078 O\n0.308285 0.176517 0.349145 O\n0.076846 0.949412 0.070552 O\n0.926517 0.058562 0.265902 O\n0.746354 0.338319 0.314610 O\n0.912142 0.503985 0.435381 O\n0.590238 0.996304 0.066111 O\n0.755066 0.163290 0.185877 O\n0.808202 0.676507 0.515765 O\n0.573699 0.441729 0.234435 O\n0.426516 0.558252 0.432441 O\n0.194168 0.324437 0.151844 O\n0.245969 0.837992 0.481136 O\n0.411938 0.003794 0.601948 O\n0.089188 0.497071 0.231517 O\n0.253990 0.662312 0.352089 O\n0.308163 0.176360 0.682176 O\n0.072920 0.941023 0.400760 O\n0.926462 0.058075 0.599009 O\n0.691263 0.823121 0.317523 O\n0.745913 0.337955 0.647626 O\n0.910882 0.501757 0.767548 O\n0.588138 0.996009 0.397829 O\n0.753882 0.162224 0.518687 O\n0.798378 0.671512 0.845981 O\n0.572895 0.440940 0.567379 O\n0.425425 0.555046 0.764461 O\n0.190971 0.322928 0.484058 O\n0.246620 0.837241 0.812654 O\n0.410927 0.994146 0.937480 O\n0.088047 0.495917 0.564436 O\n0.253323 0.661826 0.685094 O\n0.192836 0.053235 0.873631 O\n0.072969 0.941082 0.733752 O\n0.910802 0.048618 0.931494 O\n0.690855 0.823191 0.650623 O\n0.755245 0.337883 0.981377 O\n0.587504 0.995692 0.730791 O\n0.750389 0.161618 0.850740 O\n0.593211 0.452042 0.900920 O\n0.301468 0.449322 0.958432 O\n0.190274 0.325934 0.816424 O\n0.088094 0.506478 0.895180 O\n0.706393 0.838058 0.986818 O\n0.703432 0.559332 0.044193 F\n0.193925 0.056855 0.208819 F\n0.806532 0.943768 0.126080 F\n0.693104 0.556628 0.374991 F\n0.306862 0.443406 0.291798 F\n0.193062 0.056619 0.541559 F\n0.806630 0.943115 0.458270 F\n0.694029 0.557411 0.707692 F\n0.306458 0.443032 0.624808 F\n0.807169 0.943588 0.790906 F\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Ca",
"Ti",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-Ca-F-O-Si-Ti",
"density": 3.335397666148229,
"density_atomic": 0.08871907836050527,
"volume": 1082.0671469321298,
"volume_molar": 6.787875698538426,
"formula_full": "Ca12 Ti2 Al10 Si12 O50 F10",
"formula_reduced": "Ca6TiAl5Si6(O5F)5",
"formula_anonymous": "AB5C5D6E6F25",
"energy": -748.1815053,
"energy_per_atom": -7.793557346875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -709.2115053,
"band_gap": 2.8637999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.305000Z",
"spacegroup": 1
}
]
}