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{
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{
"id": "mp-1214212",
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"structure_string": "Ca4 Al6 Si6 O26\n1.0\n5.655963 0.000000 0.000000\n0.000000 8.918844 0.000000\n0.000000 4.287139 9.293985\nCa Al Si O\n4 6 6 26\ndirect\n0.250000 0.610626 0.149674 Ca\n0.750000 0.389374 0.850326 Ca\n0.250000 0.174678 0.424346 Ca\n0.750000 0.825322 0.575654 Ca\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.250000 0.942214 0.769939 Al\n0.750000 0.057786 0.230061 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.250000 0.592421 0.731294 Si\n0.750000 0.407579 0.268706 Si\n0.250000 0.868261 0.317030 Si\n0.750000 0.131739 0.682970 Si\n0.250000 0.290589 0.050240 Si\n0.750000 0.709411 0.949760 Si\n0.250000 0.067485 0.872497 O\n0.750000 0.932515 0.127503 O\n0.250000 0.338156 0.183500 O\n0.750000 0.661844 0.816500 O\n0.005073 0.191805 0.044107 O\n0.994927 0.808195 0.955893 O\n0.505073 0.808195 0.955893 O\n0.494927 0.191805 0.044107 O\n0.250000 0.782797 0.704618 O\n0.750000 0.217203 0.295382 O\n0.250000 0.895308 0.144974 O\n0.750000 0.104692 0.855026 O\n0.015871 0.542758 0.662830 O\n0.984129 0.457242 0.337170 O\n0.515871 0.457242 0.337170 O\n0.484129 0.542758 0.662830 O\n0.014788 0.955285 0.352253 O\n0.985212 0.044715 0.647747 O\n0.514788 0.044715 0.647747 O\n0.485212 0.955285 0.352253 O\n0.250000 0.352616 0.553886 O\n0.750000 0.647384 0.446114 O\n0.250000 0.468605 0.904227 O\n0.750000 0.531395 0.095773 O\n0.250000 0.665197 0.407373 O\n0.750000 0.334803 0.592627 O\n",
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"formula_full": "Ca4 Al6 Si6 O26",
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},
{
"id": "mp-642804",
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"structure_string": "K1 Cu2 P2 H3 O8 F2\n1.0\n3.246575 4.593619 0.000000\n-3.246575 4.593619 0.000000\n0.000000 3.883210 6.971347\nK Cu P H O F\n1 2 2 3 8 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.434828 0.434828 0.760090 P\n0.565172 0.565172 0.239910 P\n0.000000 0.000000 0.500000 H\n0.795972 0.795972 0.706197 H\n0.204028 0.204028 0.293803 H\n0.311311 0.311311 0.686592 O\n0.688689 0.688689 0.313408 O\n0.335031 0.734061 0.727783 O\n0.734061 0.335031 0.727783 O\n0.664969 0.265939 0.272217 O\n0.265939 0.664969 0.272217 O\n0.151414 0.151414 0.434437 O\n0.848586 0.848586 0.565563 O\n0.319130 0.319130 0.992700 F\n0.680870 0.680870 0.007300 F\n",
"nsites": 18,
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],
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"formula_full": "K1 Cu2 P2 H3 O8 F2",
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"spacegroup": 12
},
{
"id": "mp-1256602",
"created_at": "2022-09-04T14:47:59.523100Z",
"structure_string": "Si2 H28 O8 F12\n1.0\n5.646902 0.000000 -1.945176\n0.000000 13.120124 0.000000\n-0.040279 0.000000 6.411094\nSi H O F\n2 28 8 12\ndirect\n0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.641289 0.096057 0.415578 H\n0.358711 0.596057 0.084422 H\n0.358711 0.903943 0.584422 H\n0.641289 0.403943 0.915578 H\n0.734070 0.123020 0.212751 H\n0.265930 0.623020 0.287249 H\n0.265930 0.876980 0.787249 H\n0.734070 0.376980 0.712751 H\n0.860987 0.185523 0.475353 H\n0.139013 0.685523 0.024647 H\n0.139013 0.814477 0.524647 H\n0.860987 0.314477 0.975353 H\n0.111572 0.286144 0.601566 H\n0.888428 0.786144 0.898434 H\n0.888428 0.713856 0.398434 H\n0.111572 0.213856 0.101566 H\n0.141335 0.176123 0.730058 H\n0.858665 0.676123 0.769942 H\n0.858665 0.823877 0.269942 H\n0.141335 0.323877 0.230058 H\n0.360151 0.076841 0.568205 H\n0.639849 0.576841 0.931795 H\n0.639849 0.923159 0.431795 H\n0.360151 0.423159 0.068205 H\n0.464460 0.082485 0.673422 H\n0.535540 0.582485 0.826578 H\n0.535540 0.917515 0.326578 H\n0.464460 0.417515 0.173422 H\n0.697645 0.152198 0.345373 O\n0.302355 0.652198 0.154627 O\n0.302355 0.847802 0.654627 O\n0.697645 0.347802 0.845373 O\n0.029800 0.225602 0.636965 O\n0.970200 0.725602 0.863035 O\n0.970200 0.774398 0.363035 O\n0.029800 0.274398 0.136965 O\n0.190090 0.396012 0.527193 F\n0.809910 0.896012 0.972807 F\n0.809910 0.603988 0.472807 F\n0.190090 0.103988 0.027193 F\n0.225867 0.581379 0.491912 F\n0.774133 0.081379 0.008088 F\n0.774133 0.418621 0.508088 F\n0.225867 0.918621 0.991912 F\n0.088134 0.512579 0.777931 F\n0.911866 0.012579 0.722069 F\n0.911866 0.487421 0.222069 F\n0.088134 0.987421 0.277931 F\n",
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"elements": [
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"F"
],
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"volume": 473.9575230355476,
"volume_molar": 5.708477835962019,
"formula_full": "Si2 H28 O8 F12",
"formula_reduced": "SiH14(O2F3)2",
"formula_anonymous": "AB4C6D14",
"energy": -248.4930796,
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"updated_at": "2021-11-28T01:38:30.451000Z",
"spacegroup": 14
},
{
"id": "mp-1105922",
"created_at": "2022-09-04T14:47:59.496613Z",
"structure_string": "Ba4 Dy2 Ga2 Te10\n1.0\n2.259357 -10.205678 0.000000\n2.259357 10.205678 0.000000\n0.000000 0.000000 14.318163\nBa Dy Ga Te\n4 2 2 10\ndirect\n0.127097 0.872903 0.820728 Ba\n0.872903 0.127097 0.320728 Ba\n0.121111 0.878889 0.182312 Ba\n0.878889 0.121111 0.682312 Ba\n0.204809 0.795191 0.520226 Dy\n0.795191 0.204809 0.020226 Dy\n0.440560 0.559440 0.923493 Ga\n0.559440 0.440560 0.423493 Ga\n0.351911 0.648089 0.502874 Te\n0.648089 0.351911 0.002874 Te\n0.296373 0.703627 0.164319 Te\n0.703627 0.296373 0.664319 Te\n0.312885 0.687115 0.866507 Te\n0.687115 0.312885 0.366507 Te\n0.501557 0.498443 0.763052 Te\n0.498443 0.501557 0.263052 Te\n0.045022 0.954978 0.531639 Te\n0.954978 0.045022 0.031639 Te\n",
"nsites": 18,
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"elements": [
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],
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"density": 5.758294933640973,
"density_atomic": 0.02726016539415856,
"volume": 660.3041375477908,
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"formula_full": "Ba4 Dy2 Ga2 Te10",
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},
{
"id": "mp-1215118",
"created_at": "2022-09-04T14:47:59.535653Z",
"structure_string": "Ag64 Hg4 As16 S60\n1.0\n-13.213955 -7.654651 0.145078\n-13.213955 7.654651 0.145078\n0.039138 -0.000000 -15.957055\nAg Hg As S\n64 4 16 60\ndirect\n0.486563 0.949063 0.586012 Ag\n0.050937 0.513437 0.413988 Ag\n0.680782 0.982099 0.588615 Ag\n0.017901 0.319218 0.411385 Ag\n0.202987 0.951025 0.587536 Ag\n0.048975 0.797013 0.412464 Ag\n0.092720 0.645292 0.785494 Ag\n0.354708 0.907280 0.214506 Ag\n0.581951 0.649936 0.804001 Ag\n0.350064 0.418050 0.195999 Ag\n0.618943 0.016791 0.001661 Ag\n0.983209 0.381057 0.998339 Ag\n0.378741 0.150058 0.801663 Ag\n0.849942 0.621259 0.198337 Ag\n0.800992 0.791639 0.401628 Ag\n0.208361 0.199008 0.598372 Ag\n0.078972 0.153234 0.807328 Ag\n0.846766 0.921028 0.192672 Ag\n0.114393 0.754755 0.998950 Ag\n0.245245 0.885607 0.001050 Ag\n0.008281 0.991719 -0.000000 Ag\n0.649839 0.117349 0.205634 Ag\n0.882651 0.350161 0.794366 Ag\n0.182526 0.756685 0.586640 Ag\n0.243315 0.817474 0.413360 Ag\n0.477087 0.884708 0.000117 Ag\n0.115292 0.522913 0.999883 Ag\n0.338950 0.661050 -0.000000 Ag\n0.603331 0.248188 0.997764 Ag\n0.751812 0.396669 0.002236 Ag\n0.536803 0.021750 0.415420 Ag\n0.978250 0.463197 0.584580 Ag\n0.384971 0.648520 0.807319 Ag\n0.351480 0.615029 0.192681 Ag\n0.707422 0.793096 0.998799 Ag\n0.206904 0.292578 0.001201 Ag\n0.683068 0.261148 0.586373 Ag\n0.738852 0.316932 0.413627 Ag\n0.853728 0.115633 0.201181 Ag\n0.884367 0.146272 0.798819 Ag\n0.554724 0.292584 0.414536 Ag\n0.707416 0.445276 0.585464 Ag\n0.385783 0.342996 0.803306 Ag\n0.657004 0.614217 0.196694 Ag\n0.526826 0.828648 0.414743 Ag\n0.171352 0.473174 0.585257 Ag\n0.378674 0.856815 0.789788 Ag\n0.143185 0.621326 0.210212 Ag\n0.887046 0.841877 0.806853 Ag\n0.158123 0.112954 0.193147 Ag\n0.929853 0.975415 0.594839 Ag\n0.024585 0.070147 0.405161 Ag\n0.425964 0.476314 0.595350 Ag\n0.523686 0.574036 0.404650 Ag\n0.398676 0.103148 0.998525 Ag\n0.896852 0.601324 0.001475 Ag\n0.588938 0.146857 0.791715 Ag\n0.853143 0.411062 0.208285 Ag\n0.689972 0.713508 0.594052 Ag\n0.286492 0.310028 0.405948 Ag\n0.881121 0.650932 0.803061 Ag\n0.349068 0.118879 0.196939 Ag\n0.529004 0.470996 -0.000000 Ag\n0.815231 0.184769 -0.000000 Ag\n0.867644 0.883958 0.000633 Hg\n0.116042 0.132356 0.999367 Hg\n0.359200 0.386859 0.001292 Hg\n0.613141 0.640800 0.998708 Hg\n0.448595 0.710041 0.575625 As\n0.289959 0.551405 0.424375 As\n0.440416 0.224977 0.574107 As\n0.775023 0.559584 0.425893 As\n0.785476 0.044708 0.424945 As\n0.955292 0.214524 0.575055 As\n0.606966 0.891495 0.788239 As\n0.108505 0.393034 0.211761 As\n0.109407 0.392034 0.788308 As\n0.607966 0.890593 0.211692 As\n0.119508 0.879320 0.788856 As\n0.120680 0.880492 0.211144 As\n0.623512 0.377226 0.211192 As\n0.622774 0.376488 0.788808 As\n0.272600 0.065626 0.425095 As\n0.934374 0.727400 0.574905 As\n0.630127 0.115291 0.363279 S\n0.884709 0.369873 0.636721 S\n0.083394 0.916606 0.500000 S\n0.596408 0.161105 0.634815 S\n0.838895 0.403592 0.365185 S\n0.547225 0.298542 0.146701 S\n0.701458 0.452775 0.853299 S\n0.860219 0.872822 0.652450 S\n0.127178 0.139781 0.347550 S\n0.183063 0.472375 0.854373 S\n0.527625 0.816937 0.145627 S\n0.690032 0.739446 0.854323 S\n0.260554 0.309968 0.145677 S\n0.200789 0.951738 0.855466 S\n0.048262 0.799211 0.144534 S\n0.382833 0.868138 0.633086 S\n0.131862 0.617167 0.366914 S\n0.958251 0.461372 0.855677 S\n0.538628 0.041749 0.144323 S\n0.358042 0.654759 0.649424 S\n0.345241 0.641958 0.350576 S\n0.694927 0.225567 0.856814 S\n0.774433 0.305073 0.143186 S\n0.947650 0.224373 0.934650 S\n0.775627 0.052350 0.065350 S\n0.444830 0.727233 0.933544 S\n0.272767 0.555170 0.066456 S\n0.192118 0.240404 0.855826 S\n0.759596 0.807882 0.144174 S\n0.456141 0.961353 0.856191 S\n0.038647 0.543859 0.143809 S\n0.648936 0.862510 0.499374 S\n0.137490 0.351064 0.500626 S\n0.387751 0.129203 0.643741 S\n0.870797 0.612249 0.356259 S\n0.354642 0.372414 0.648534 S\n0.627586 0.645358 0.351466 S\n0.598280 0.629728 0.647061 S\n0.370272 0.401720 0.352939 S\n0.844116 0.137871 0.359121 S\n0.862129 0.155884 0.640879 S\n0.578610 0.421390 0.500000 S\n0.094345 0.654485 0.628853 S\n0.345515 0.905655 0.371147 S\n0.361420 0.126047 0.355890 S\n0.873953 0.638580 0.644110 S\n0.471352 0.457405 0.855856 S\n0.542595 0.528648 0.144144 S\n0.682120 0.970201 0.855158 S\n0.029799 0.317880 0.144842 S\n0.954251 0.715945 0.934552 S\n0.284055 0.045749 0.065448 S\n0.189595 0.728123 0.855891 S\n0.271877 0.810405 0.144109 S\n0.868390 0.898816 0.348484 S\n0.101184 0.131610 0.651516 S\n0.453066 0.220391 0.933778 S\n0.779609 0.546934 0.066222 S\n0.967000 0.961969 0.854644 S\n0.038031 0.033000 0.145356 S\n",
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{
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"structure_string": "Mg4 Cr4 Si8 O24\n1.0\n9.374783 0.000000 0.000000\n0.000000 5.381609 0.000000\n0.000000 1.688959 9.395038\nMg Cr Si O\n4 4 8 24\ndirect\n0.002249 0.488386 0.247504 Mg\n0.997751 0.511614 0.752496 Mg\n0.502249 0.011614 0.752496 Mg\n0.497751 0.988386 0.247504 Mg\n0.351531 0.488067 0.251974 Cr\n0.648469 0.511933 0.748026 Cr\n0.851531 0.011933 0.748026 Cr\n0.148469 0.988067 0.251974 Cr\n0.838329 0.239284 0.045430 Si\n0.161671 0.760716 0.954570 Si\n0.338329 0.260716 0.954570 Si\n0.661671 0.739284 0.045430 Si\n0.162765 0.218776 0.546354 Si\n0.837235 0.781224 0.453646 Si\n0.662765 0.281224 0.453646 Si\n0.337235 0.718776 0.546354 Si\n0.989749 0.226442 0.125889 O\n0.010251 0.773558 0.874111 O\n0.489749 0.273558 0.874111 O\n0.510251 0.726442 0.125889 O\n0.347270 0.209035 0.129416 O\n0.652730 0.790965 0.870584 O\n0.847270 0.290965 0.870584 O\n0.152730 0.709035 0.129416 O\n0.277544 0.424896 0.592680 O\n0.722456 0.575104 0.407320 O\n0.777544 0.075104 0.407320 O\n0.222456 0.924896 0.592680 O\n0.150355 0.273177 0.370935 O\n0.849645 0.726823 0.629065 O\n0.650355 0.226823 0.629065 O\n0.349645 0.773177 0.370935 O\n0.758923 0.483312 0.098557 O\n0.241077 0.516688 0.901443 O\n0.258923 0.016688 0.901443 O\n0.741077 0.983312 0.098557 O\n0.518311 0.246585 0.368250 O\n0.481689 0.753415 0.631750 O\n0.018311 0.253415 0.631750 O\n0.981689 0.746585 0.368250 O\n",
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