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{
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{
"id": "mp-1213253",
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"structure_string": "Dy6 Co30 Si18\n1.0\n0.000000 0.000000 -3.676161\n-7.365215 -12.756927 0.000000\n-7.365215 12.756927 0.000000\nDy Co Si\n6 30 18\ndirect\n0.750000 0.707152 0.101267 Dy\n0.250000 0.292848 0.898733 Dy\n0.750000 0.394115 0.292848 Dy\n0.250000 0.605885 0.707152 Dy\n0.750000 0.898733 0.605885 Dy\n0.250000 0.101267 0.394115 Dy\n0.750000 0.585796 0.852956 Co\n0.250000 0.414204 0.147044 Co\n0.750000 0.267160 0.414204 Co\n0.250000 0.732840 0.585796 Co\n0.750000 0.147044 0.732840 Co\n0.250000 0.852956 0.267160 Co\n0.750000 0.459946 0.534388 Co\n0.250000 0.540054 0.465612 Co\n0.750000 0.074442 0.540054 Co\n0.250000 0.925558 0.459946 Co\n0.750000 0.465612 0.925558 Co\n0.250000 0.534388 0.074442 Co\n0.750000 0.896922 0.030670 Co\n0.250000 0.103078 0.969330 Co\n0.750000 0.133748 0.103078 Co\n0.250000 0.866252 0.896922 Co\n0.750000 0.969330 0.866252 Co\n0.250000 0.030670 0.133748 Co\n0.750000 0.774453 0.347877 Co\n0.250000 0.225547 0.652123 Co\n0.750000 0.573425 0.225547 Co\n0.250000 0.426575 0.774453 Co\n0.750000 0.652123 0.426575 Co\n0.250000 0.347877 0.573425 Co\n0.750000 0.953805 0.221558 Co\n0.250000 0.046195 0.778442 Co\n0.750000 0.267753 0.046195 Co\n0.250000 0.732247 0.953805 Co\n0.750000 0.778442 0.732247 Co\n0.250000 0.221558 0.267753 Co\n0.750000 0.442836 0.682239 Si\n0.250000 0.557164 0.317761 Si\n0.750000 0.239403 0.557164 Si\n0.250000 0.760597 0.442836 Si\n0.750000 0.317761 0.760597 Si\n0.250000 0.682239 0.239403 Si\n0.750000 0.750965 0.871848 Si\n0.250000 0.249035 0.128152 Si\n0.750000 0.120883 0.249035 Si\n0.250000 0.879117 0.750965 Si\n0.750000 0.128152 0.879117 Si\n0.250000 0.871848 0.120883 Si\n0.750000 0.937842 0.370724 Si\n0.250000 0.062158 0.629276 Si\n0.750000 0.432882 0.062158 Si\n0.250000 0.567118 0.937842 Si\n0.750000 0.629276 0.567118 Si\n0.250000 0.370724 0.432882 Si\n",
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"volume": 690.8058685315807,
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"spacegroup": 176
},
{
"id": "mp-559927",
"created_at": "2022-09-04T14:42:55.337831Z",
"structure_string": "Tb4 Cu2 B16 O32\n1.0\n8.466939 0.000000 0.000000\n0.000000 6.297705 0.000000\n0.000000 0.078214 10.288475\nTb Cu B O\n4 2 16 32\ndirect\n0.010996 0.492671 0.817945 Tb\n0.510996 0.007329 0.182055 Tb\n0.489004 0.992671 0.817945 Tb\n0.989004 0.507329 0.182055 Tb\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.005603 0.991858 0.806229 B\n0.806683 0.878477 0.629106 B\n0.681450 0.610435 0.999297 B\n0.494397 0.491858 0.806229 B\n0.818550 0.110435 0.999297 B\n0.306683 0.621523 0.370894 B\n0.688774 0.386307 0.384696 B\n0.311226 0.613693 0.615304 B\n0.994397 0.008142 0.193771 B\n0.505603 0.508142 0.193771 B\n0.693317 0.378477 0.629106 B\n0.811226 0.886307 0.384696 B\n0.318550 0.389565 0.000703 B\n0.188774 0.113693 0.615304 B\n0.181450 0.889565 0.000703 B\n0.193317 0.121523 0.370894 B\n0.659284 0.943881 0.365175 O\n0.403999 0.658664 0.262711 O\n0.624640 0.349583 0.507391 O\n0.617769 0.651384 0.123377 O\n0.096001 0.158664 0.262711 O\n0.919865 0.138398 0.893454 O\n0.596001 0.341336 0.737289 O\n0.159284 0.556119 0.634825 O\n0.835413 0.556892 0.988347 O\n0.654702 0.937148 0.644553 O\n0.382231 0.348616 0.876623 O\n0.345298 0.062852 0.355447 O\n0.340716 0.056119 0.634825 O\n0.419865 0.361602 0.106546 O\n0.588561 0.355293 0.278736 O\n0.875360 0.849583 0.507391 O\n0.117769 0.848616 0.876623 O\n0.088561 0.144707 0.721264 O\n0.154702 0.562852 0.355447 O\n0.375360 0.650417 0.492609 O\n0.124640 0.150417 0.492609 O\n0.845298 0.437148 0.644553 O\n0.840716 0.443881 0.365175 O\n0.411439 0.644707 0.721264 O\n0.580135 0.638398 0.893454 O\n0.164587 0.443108 0.011653 O\n0.080135 0.861602 0.106546 O\n0.335413 0.943108 0.011653 O\n0.882231 0.151384 0.123377 O\n0.664587 0.056892 0.988347 O\n0.911439 0.855293 0.278736 O\n0.903999 0.841336 0.737289 O\n",
"nsites": 54,
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"O"
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"density_atomic": 0.09843147859426993,
"volume": 548.6049866484841,
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"formula_full": "Tb4 Cu2 B16 O32",
"formula_reduced": "Tb2Cu(BO2)8",
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"energy": -450.9706741199999,
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"spacegroup": 14
},
{
"id": "mp-1200089",
"created_at": "2022-09-04T14:42:53.546345Z",
"structure_string": "Ca4 Zn8 As8 O34\n1.0\n3.904387 9.909784 0.000000\n-3.904387 9.909784 0.000000\n0.000000 2.133702 9.728388\nCa Zn As O\n4 8 8 34\ndirect\n0.158734 0.637788 0.406008 Ca\n0.362212 0.841266 0.093992 Ca\n0.841266 0.362212 0.593992 Ca\n0.637788 0.158734 0.906008 Ca\n0.998330 0.189321 0.297542 Zn\n0.810679 0.001670 0.202458 Zn\n0.001670 0.810679 0.702458 Zn\n0.189321 0.998330 0.797542 Zn\n0.786500 0.639204 0.011881 Zn\n0.360796 0.213500 0.488119 Zn\n0.213500 0.360796 0.988119 Zn\n0.639204 0.786500 0.511881 Zn\n0.001587 0.503826 0.295901 As\n0.496174 0.998413 0.204099 As\n0.998413 0.496174 0.704099 As\n0.503826 0.001587 0.795901 As\n0.833229 0.288021 0.016542 As\n0.711979 0.166771 0.483458 As\n0.166771 0.711979 0.983458 As\n0.288021 0.833229 0.516542 As\n0.211266 0.406920 0.331093 O\n0.593080 0.788734 0.168907 O\n0.788734 0.593080 0.668907 O\n0.406920 0.211266 0.831093 O\n0.026763 0.142443 0.108401 O\n0.857557 0.973237 0.391599 O\n0.973237 0.857557 0.891599 O\n0.142443 0.026763 0.608401 O\n0.989749 0.544979 0.120299 O\n0.455021 0.010251 0.379701 O\n0.010251 0.455021 0.879701 O\n0.544979 0.989749 0.620299 O\n0.695333 0.514481 0.037554 O\n0.485519 0.304667 0.462446 O\n0.304667 0.485519 0.962446 O\n0.514481 0.695333 0.537554 O\n0.845614 0.709207 0.369863 O\n0.290793 0.154386 0.130137 O\n0.154386 0.290793 0.630137 O\n0.709207 0.845614 0.869863 O\n0.081648 0.766836 0.155215 O\n0.233164 0.918352 0.344785 O\n0.918352 0.233164 0.844785 O\n0.766836 0.081648 0.655215 O\n0.958129 0.375962 0.368214 O\n0.624038 0.041871 0.131786 O\n0.041871 0.624038 0.631786 O\n0.375962 0.958129 0.868214 O\n0.778037 0.277052 0.430010 O\n0.722948 0.221963 0.069990 O\n0.221963 0.722948 0.569990 O\n0.277052 0.778037 0.930010 O\n0.334448 0.665552 0.250000 O\n0.665552 0.334448 0.750000 O\n",
"nsites": 54,
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"elements": [
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"Zn",
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"density": 4.029810282880568,
"density_atomic": 0.07173082639720746,
"volume": 752.8144134430643,
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"formula_full": "Ca4 Zn8 As8 O34",
"formula_reduced": "Ca2Zn4As4O17",
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"energy": -329.50063758,
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"spacegroup": 15
},
{
"id": "mp-1177787",
"created_at": "2022-09-04T14:42:49.692126Z",
"structure_string": "Li12 V6 F36\n1.0\n8.537394 0.000000 0.000000\n4.110861 7.542196 0.000000\n0.855447 0.371679 10.192753\nLi V F\n12 6 36\ndirect\n0.124945 0.542001 0.546496 Li\n0.527789 0.118491 0.048550 Li\n0.326384 0.639619 0.030395 Li\n0.379266 0.663454 0.473981 Li\n0.283179 0.002268 0.220277 Li\n0.698606 0.007670 0.771434 Li\n0.802193 0.195563 0.254595 Li\n0.677972 0.371778 0.963928 Li\n0.867643 0.452087 0.454472 Li\n0.648688 0.948241 0.436504 Li\n0.001364 0.282546 0.724473 Li\n0.950670 0.643512 0.934772 Li\n0.008695 0.994553 0.504433 V\n0.332090 0.338697 0.293744 V\n0.999596 0.000040 0.000854 V\n0.335586 0.339542 0.790342 V\n0.669631 0.661631 0.204356 V\n0.653537 0.674828 0.708737 V\n0.068330 0.070969 0.338076 F\n0.064667 0.077738 0.845760 F\n0.109192 0.419251 0.392291 F\n0.119583 0.415178 0.887220 F\n0.274800 0.226645 0.164596 F\n0.227518 0.273352 0.666888 F\n0.090432 0.761075 0.448044 F\n0.419747 0.119729 0.381943 F\n0.256059 0.541407 0.192149 F\n0.087257 0.762518 0.947476 F\n0.430787 0.116701 0.884377 F\n0.252165 0.555393 0.692142 F\n0.397435 0.436787 0.425165 F\n0.226259 0.913028 0.070716 F\n0.562911 0.246713 0.196934 F\n0.428773 0.415621 0.928252 F\n0.238670 0.910367 0.550849 F\n0.551430 0.249059 0.699279 F\n0.446943 0.751139 0.300220 F\n0.781952 0.074244 0.428119 F\n0.574058 0.579056 0.077457 F\n0.450526 0.737762 0.801964 F\n0.763140 0.081101 0.933896 F\n0.591026 0.586370 0.569308 F\n0.752162 0.439728 0.299846 F\n0.576531 0.889808 0.122719 F\n0.897442 0.233817 0.065755 F\n0.759721 0.446877 0.803868 F\n0.600702 0.886138 0.612238 F\n0.934835 0.228330 0.563637 F\n0.753076 0.731453 0.342954 F\n0.752765 0.763275 0.828708 F\n0.875470 0.593899 0.104953 F\n0.887009 0.571139 0.615430 F\n0.913625 0.945517 0.155174 F\n0.914480 0.941328 0.657610 F\n",
"nsites": 54,
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"elements": [
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"F"
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"volume": 656.3184891529215,
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"formula_full": "Li12 V6 F36",
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},
{
"id": "mp-1210321",
"created_at": "2022-09-04T14:42:12.046071Z",
"structure_string": "Na12 Mn2 S8 O32\n1.0\n0.047049 0.000000 -8.421074\n0.000000 -9.400189 0.000000\n-9.189463 0.000000 3.972140\nNa Mn S O\n12 2 8 32\ndirect\n0.911110 0.848777 0.553018 Na\n0.088890 0.151223 0.446982 Na\n0.588890 0.348777 0.446982 Na\n0.411110 0.651223 0.553018 Na\n0.532236 0.984732 0.688582 Na\n0.467764 0.015268 0.311418 Na\n0.967764 0.484732 0.311418 Na\n0.032236 0.515268 0.688582 Na\n0.816507 0.362682 0.889298 Na\n0.183493 0.637318 0.110702 Na\n0.683493 0.862682 0.110702 Na\n0.316507 0.137318 0.889298 Na\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.775075 0.693680 0.859086 S\n0.224925 0.306320 0.140914 S\n0.724925 0.193680 0.140914 S\n0.275075 0.806320 0.859086 S\n0.655170 0.648353 0.339702 S\n0.344830 0.351647 0.660298 S\n0.844830 0.148353 0.660298 S\n0.155170 0.851647 0.339702 S\n0.841815 0.811885 0.969285 O\n0.158185 0.188115 0.030715 O\n0.658185 0.311885 0.030715 O\n0.341815 0.688115 0.969285 O\n0.923088 0.604038 0.863321 O\n0.076912 0.395962 0.136679 O\n0.576912 0.104038 0.136679 O\n0.423088 0.895962 0.863321 O\n0.001834 0.915209 0.354649 O\n0.998166 0.084791 0.645351 O\n0.498166 0.415209 0.645351 O\n0.501834 0.584791 0.354649 O\n0.679895 0.755214 0.711727 O\n0.320105 0.244786 0.288273 O\n0.820105 0.255214 0.288273 O\n0.179895 0.744786 0.711727 O\n0.658941 0.604467 0.903657 O\n0.341058 0.395533 0.096343 O\n0.841059 0.104467 0.096343 O\n0.158942 0.895533 0.903657 O\n0.817992 0.604239 0.463959 O\n0.182008 0.395761 0.536041 O\n0.682008 0.104239 0.536041 O\n0.317992 0.895761 0.463959 O\n0.329150 0.403584 0.797117 O\n0.670850 0.596416 0.202883 O\n0.170850 0.903584 0.202883 O\n0.829150 0.096416 0.797117 O\n0.858742 0.306475 0.668272 O\n0.141258 0.693525 0.331728 O\n0.641258 0.806475 0.331728 O\n0.358742 0.193525 0.668272 O\n",
"nsites": 54,
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"elements": [
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],
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"density_atomic": 0.07441314280404657,
"volume": 725.6782601186345,
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"formula_full": "Na12 Mn2 S8 O32",
"formula_reduced": "Na6Mn(SO4)4",
"formula_anonymous": "AB4C6D16",
"energy": -343.4978266,
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"spacegroup": 14
},
{
"id": "mp-1213415",
"created_at": "2022-09-04T14:41:15.450626Z",
"structure_string": "Cu6 Hg18 As12 Cl18\n1.0\n4.625572 12.659820 0.000000\n-4.625572 12.659820 0.000000\n0.000000 8.526034 12.548576\nCu Hg As Cl\n6 18 12 18\ndirect\n0.389708 0.949992 0.727044 Cu\n0.610292 0.050008 0.272956 Cu\n0.050008 0.610292 0.772956 Cu\n0.949992 0.389708 0.227044 Cu\n0.669741 0.330259 0.750000 Cu\n0.330259 0.669741 0.250000 Cu\n0.667480 0.661986 0.003232 Hg\n0.332520 0.338014 0.996768 Hg\n0.338014 0.332520 0.496768 Hg\n0.661986 0.667480 0.503232 Hg\n0.000000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.203248 0.796752 0.750000 Hg\n0.796752 0.203248 0.250000 Hg\n0.826672 0.833990 0.502522 Hg\n0.173328 0.166010 0.497478 Hg\n0.166010 0.173328 0.997478 Hg\n0.833990 0.826672 0.002522 Hg\n0.541184 0.121966 0.749389 Hg\n0.458816 0.878034 0.250611 Hg\n0.878034 0.458816 0.750611 Hg\n0.121966 0.541184 0.249389 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.543105 0.256051 0.552439 As\n0.456895 0.743949 0.447561 As\n0.743949 0.456895 0.947561 As\n0.256051 0.543105 0.052439 As\n0.410470 0.128518 0.945860 As\n0.589530 0.871482 0.054140 As\n0.871482 0.589530 0.554140 As\n0.128518 0.410470 0.445860 As\n0.199897 0.933010 0.552533 As\n0.800103 0.066990 0.447467 As\n0.066990 0.800103 0.947467 As\n0.933010 0.199897 0.052533 As\n0.592794 0.862608 0.754779 Cl\n0.407206 0.137392 0.245221 Cl\n0.137392 0.407206 0.745221 Cl\n0.862608 0.592794 0.254779 Cl\n0.498270 0.656290 0.750421 Cl\n0.501730 0.343710 0.249579 Cl\n0.343710 0.501730 0.749579 Cl\n0.656290 0.498270 0.250421 Cl\n0.500000 0.000000 0.500000 Cl\n0.000000 0.500000 0.000000 Cl\n0.676699 0.215041 0.915140 Cl\n0.323301 0.784959 0.084860 Cl\n0.784959 0.323301 0.584860 Cl\n0.215041 0.676699 0.415140 Cl\n0.895042 0.862612 0.754174 Cl\n0.104958 0.137388 0.245826 Cl\n0.137388 0.104958 0.745826 Cl\n0.862612 0.895042 0.254174 Cl\n",
"nsites": 54,
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"elements": [
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"Hg",
"As",
"Cl"
],
"chemical_system": "As-Cl-Cu-Hg",
"density": 6.2472206819428,
"density_atomic": 0.036743146349794906,
"volume": 1469.6618380451084,
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"id": "mp-1196189",
"created_at": "2022-09-04T14:41:22.413845Z",
"structure_string": "Na4 Zr2 Si12 O36\n1.0\n14.594934 0.000000 0.000000\n0.000000 7.440539 0.000000\n0.000000 0.000000 7.290989\nNa Zr Si O\n4 2 12 36\ndirect\n0.250000 0.034334 0.981093 Na\n0.750000 0.965666 0.981093 Na\n0.500000 0.000000 0.501209 Na\n0.000000 0.000000 0.501209 Na\n0.500000 0.000000 0.005210 Zr\n0.000000 0.000000 0.005210 Zr\n0.358390 0.715590 0.285390 Si\n0.641610 0.284410 0.285390 Si\n0.141610 0.715590 0.285390 Si\n0.858390 0.284410 0.285390 Si\n0.357844 0.720012 0.724209 Si\n0.642156 0.279988 0.724209 Si\n0.142156 0.720012 0.724209 Si\n0.857844 0.279988 0.724209 Si\n0.360182 0.408094 0.006089 Si\n0.639818 0.591906 0.006089 Si\n0.139818 0.408094 0.006089 Si\n0.860182 0.591906 0.006089 Si\n0.250000 0.763292 0.238568 O\n0.750000 0.236708 0.238568 O\n0.420011 0.881994 0.215779 O\n0.579989 0.118006 0.215779 O\n0.079989 0.881994 0.215779 O\n0.920011 0.118006 0.215779 O\n0.386218 0.524559 0.189507 O\n0.613782 0.475441 0.189507 O\n0.113782 0.524559 0.189507 O\n0.886218 0.475441 0.189507 O\n0.250000 0.361059 0.013150 O\n0.750000 0.638941 0.013150 O\n0.409670 0.216364 0.999538 O\n0.590330 0.783636 0.999538 O\n0.090330 0.216364 0.999538 O\n0.909670 0.783636 0.999538 O\n0.371904 0.689101 0.505419 O\n0.628096 0.310899 0.505419 O\n0.128096 0.689101 0.505419 O\n0.871904 0.310899 0.505419 O\n0.250000 0.777760 0.767573 O\n0.750000 0.222240 0.767573 O\n0.420488 0.885180 0.791939 O\n0.579512 0.114820 0.791939 O\n0.079512 0.885180 0.791939 O\n0.920488 0.114820 0.791939 O\n0.381418 0.530321 0.824692 O\n0.618582 0.469679 0.824692 O\n0.118582 0.530321 0.824692 O\n0.881418 0.469679 0.824692 O\n0.250000 0.175861 0.434424 O\n0.750000 0.824139 0.434424 O\n0.325563 0.254597 0.478826 O\n0.674437 0.745403 0.478826 O\n0.174437 0.254597 0.478826 O\n0.825563 0.745403 0.478826 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Na",
"Zr",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Zr",
"density": 2.4903326584998573,
"density_atomic": 0.06820257691247027,
"volume": 791.758939978213,
"volume_molar": 8.829784786179982,
"formula_full": "Na4 Zr2 Si12 O36",
"formula_reduced": "Na2Zr(SiO3)6",
"formula_anonymous": "AB2C6D18",
"energy": -396.38368259,
"energy_per_atom": -7.340438566481481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.38368259,
"band_gap": 0.4598,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1595244,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.730000Z",
"spacegroup": 28
}
]
}