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{
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{
"id": "mp-1221076",
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"structure_string": "Na1 Ca1 Sc1 Zn1 Si4 O12\n1.0\n4.552850 4.980442 0.000000\n-4.552850 4.980442 0.000000\n0.000000 1.513574 5.134059\nNa Ca Sc Zn Si O\n1 1 1 1 4 12\ndirect\n0.302078 0.697922 0.500000 Na\n0.699912 0.300088 0.000000 Ca\n0.102272 0.897728 0.000000 Sc\n0.900539 0.099461 0.500000 Zn\n0.801700 0.622242 0.485489 Si\n0.377758 0.198300 0.514511 Si\n0.197986 0.378579 0.012672 Si\n0.621421 0.802014 0.987328 Si\n0.665559 0.634148 0.252892 O\n0.365852 0.334441 0.747108 O\n0.338145 0.360734 0.240251 O\n0.639266 0.661855 0.759749 O\n0.883942 0.391547 0.572034 O\n0.608453 0.116058 0.427966 O\n0.110886 0.608601 0.939281 O\n0.391399 0.889114 0.060719 O\n0.964858 0.799023 0.392260 O\n0.200977 0.035142 0.607740 O\n0.030964 0.203966 0.099286 O\n0.796034 0.969036 0.900714 O\n",
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{
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"structure_string": "Li1 Bi3 Pb1 W1 Cl1 O8\n1.0\n4.126545 0.000000 0.000000\n0.000000 4.084258 0.000000\n0.000000 0.000000 14.988879\nLi Bi Pb W Cl O\n1 3 1 1 1 8\ndirect\n0.500000 0.000000 0.443238 Li\n0.500000 0.500000 0.145100 Bi\n0.000000 0.000000 0.296536 Bi\n0.000000 0.000000 0.672643 Bi\n0.500000 0.500000 0.830910 Pb\n0.000000 0.000000 0.011661 W\n0.500000 0.500000 0.504349 Cl\n0.000000 0.000000 0.144297 O\n0.500000 0.000000 0.029341 O\n0.000000 0.500000 0.028092 O\n0.000000 0.000000 0.888247 O\n0.500000 0.000000 0.732340 O\n0.000000 0.500000 0.734315 O\n0.500000 0.000000 0.251471 O\n0.000000 0.500000 0.246406 O\n",
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],
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"volume": 252.62068449162948,
"volume_molar": 10.142115472640945,
"formula_full": "Li1 Bi3 Pb1 W1 Cl1 O8",
"formula_reduced": "LiBi3PbWClO8",
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"energy": -96.29056668,
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"updated_at": "2021-11-28T01:35:29.608000Z",
"spacegroup": 25
},
{
"id": "mp-1199850",
"created_at": "2022-09-04T14:42:10.409621Z",
"structure_string": "Bi2 H36 C6 S6 O36 F18\n1.0\n7.036836 -12.188157 0.000000\n7.036836 12.188157 0.000000\n0.000000 0.000000 7.311791\nBi H C S O F\n2 36 6 6 36 18\ndirect\n0.333333 0.666667 0.750000 Bi\n0.666667 0.333333 0.250000 Bi\n0.362454 0.869174 0.541224 H\n0.130826 0.493280 0.541224 H\n0.506720 0.637546 0.541224 H\n0.637546 0.130826 0.041224 H\n0.869174 0.506720 0.041224 H\n0.493280 0.362454 0.041224 H\n0.637546 0.130826 0.458776 H\n0.869174 0.506720 0.458776 H\n0.493280 0.362454 0.458776 H\n0.362454 0.869174 0.958776 H\n0.130826 0.493280 0.958776 H\n0.506720 0.637546 0.958776 H\n0.275946 0.767775 0.425833 H\n0.232225 0.508171 0.425833 H\n0.491829 0.724054 0.425833 H\n0.724054 0.232225 0.925833 H\n0.767775 0.491829 0.925833 H\n0.508171 0.275946 0.925833 H\n0.724054 0.232225 0.574167 H\n0.767775 0.491829 0.574167 H\n0.508171 0.275946 0.574167 H\n0.275946 0.767775 0.074167 H\n0.232225 0.508171 0.074167 H\n0.491829 0.724054 0.074167 H\n0.097918 0.644981 0.640995 H\n0.355019 0.452937 0.640995 H\n0.547063 0.902082 0.640995 H\n0.902082 0.355019 0.140995 H\n0.644981 0.547063 0.140995 H\n0.452937 0.097918 0.140995 H\n0.902082 0.355019 0.359005 H\n0.644981 0.547063 0.359005 H\n0.452937 0.097918 0.359005 H\n0.097918 0.644981 0.859005 H\n0.355019 0.452937 0.859005 H\n0.547063 0.902082 0.859005 H\n0.231835 0.008743 0.750000 C\n0.991257 0.223092 0.750000 C\n0.776908 0.768165 0.750000 C\n0.768165 0.991257 0.250000 C\n0.008743 0.776908 0.250000 C\n0.223092 0.231835 0.250000 C\n0.382357 0.059019 0.750000 S\n0.940981 0.323338 0.750000 S\n0.676662 0.617643 0.750000 S\n0.617643 0.940981 0.250000 S\n0.059019 0.676662 0.250000 S\n0.323338 0.382357 0.250000 S\n0.340694 0.793280 0.505982 O\n0.206720 0.547414 0.505982 O\n0.452586 0.659306 0.505982 O\n0.659306 0.206720 0.005982 O\n0.793280 0.452586 0.005982 O\n0.547414 0.340694 0.005982 O\n0.659306 0.206720 0.494018 O\n0.793280 0.452586 0.494018 O\n0.547414 0.340694 0.494018 O\n0.340694 0.793280 0.994018 O\n0.206720 0.547414 0.994018 O\n0.452586 0.659306 0.994018 O\n0.143250 0.656417 0.750000 O\n0.343583 0.486833 0.750000 O\n0.513167 0.856750 0.750000 O\n0.856750 0.343583 0.250000 O\n0.656417 0.513167 0.250000 O\n0.486833 0.143250 0.250000 O\n0.399435 0.013509 0.580972 O\n0.986491 0.385926 0.580972 O\n0.614074 0.600565 0.580972 O\n0.600565 0.986491 0.080972 O\n0.013509 0.614074 0.080972 O\n0.385926 0.399435 0.080972 O\n0.600565 0.986491 0.419028 O\n0.013509 0.614074 0.419028 O\n0.385926 0.399435 0.419028 O\n0.399435 0.013509 0.919028 O\n0.986491 0.385926 0.919028 O\n0.614074 0.600565 0.919028 O\n0.434167 0.178810 0.750000 O\n0.821190 0.255357 0.750000 O\n0.744643 0.565833 0.750000 O\n0.565833 0.821190 0.250000 O\n0.178810 0.744643 0.250000 O\n0.255357 0.434167 0.250000 O\n0.176069 0.897609 0.750000 F\n0.102391 0.278460 0.750000 F\n0.721540 0.823931 0.750000 F\n0.823931 0.102391 0.250000 F\n0.897609 0.721540 0.250000 F\n0.278460 0.176069 0.250000 F\n0.203845 0.044844 0.599579 F\n0.955156 0.159001 0.599579 F\n0.840999 0.796155 0.599579 F\n0.796155 0.955156 0.099579 F\n0.044844 0.840999 0.099579 F\n0.159001 0.203845 0.099579 F\n0.796155 0.955156 0.400421 F\n0.044844 0.840999 0.400421 F\n0.159001 0.203845 0.400421 F\n0.203845 0.044844 0.900421 F\n0.955156 0.159001 0.900421 F\n0.840999 0.796155 0.900421 F\n",
"nsites": 104,
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"elements": [
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"volume": 1254.2070397612138,
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"formula_full": "Bi2 H36 C6 S6 O36 F18",
"formula_reduced": "BiH18C3S3(O2F)9",
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"energy": -582.43747293,
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"spacegroup": 176
},
{
"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",
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"formula_full": "Ca12 Ti2 Al10 Si12 O50 F10",
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"energy": -748.1815053,
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},
{
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},
{
"id": "mp-1235403",
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"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-4.007662 4.242807 -0.054111\n-4.323633 -4.563239 0.195871\n-2.155912 1.849791 8.522908\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.356045 0.098875 0.214286 Sr\n0.924800 0.541105 0.205542 Sr\n0.112552 0.497069 0.786510 Sr\n0.621447 0.922461 0.804330 Sr\n0.465329 0.682791 0.129734 Li\n0.560934 0.414512 0.925043 Mn\n0.013004 0.017847 0.000368 Mn\n0.512451 0.236870 0.515514 Cu\n0.463137 0.806939 0.476172 Cu\n0.971892 0.244243 0.516822 Cu\n0.177706 0.007251 0.665778 S\n0.684509 0.488454 0.643555 S\n0.327903 0.504525 0.383114 S\n0.803764 0.031538 0.351725 S\n0.206584 0.320281 0.019992 O\n0.767148 0.659230 0.984839 O\n0.718880 0.162338 0.982224 O\n0.254622 0.822002 0.048023 O\n",
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0.439712 H\n0.121139 0.934117 0.560288 H\n0.378861 0.434117 0.560288 H\n0.878861 0.065883 0.439712 H\n0.587737 0.439520 0.418261 H\n0.087737 0.060480 0.581739 H\n0.412263 0.560480 0.581739 H\n0.912263 0.939520 0.418261 H\n0.689213 0.499837 0.515697 H\n0.189213 0.000163 0.484303 H\n0.310787 0.500163 0.484303 H\n0.810787 0.999837 0.515697 H\n0.796492 0.442720 0.219347 H\n0.296492 0.057280 0.780653 H\n0.203508 0.557280 0.780653 H\n0.703508 0.942720 0.219347 H\n0.648435 0.408135 0.249760 H\n0.148435 0.091865 0.750240 H\n0.351565 0.591865 0.750240 H\n0.851565 0.908135 0.249760 H\n0.685163 0.533230 0.266129 H\n0.185163 0.966770 0.733871 H\n0.314837 0.466770 0.733871 H\n0.814837 0.033230 0.266129 H\n0.838084 0.379157 0.450688 H\n0.338084 0.120843 0.549312 H\n0.161916 0.620843 0.549312 H\n0.661916 0.879157 0.450688 H\n0.742644 0.318599 0.349514 H\n0.242644 0.181401 0.650486 H\n0.257356 0.681401 0.650486 H\n0.757356 0.818599 0.349514 H\n0.889763 0.359773 0.326777 H\n0.389763 0.140227 0.673223 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C\n0.704390 0.816487 0.727493 C\n0.795610 0.316487 0.727493 C\n0.295610 0.183513 0.272507 C\n0.718638 0.652134 0.037860 C\n0.218638 0.847866 0.962140 C\n0.281362 0.347866 0.962140 C\n0.781362 0.152134 0.037860 C\n0.529369 0.630063 0.943329 C\n0.029369 0.869937 0.056671 C\n0.470631 0.369937 0.056671 C\n0.970631 0.130063 0.943329 C\n0.411999 0.663270 0.212670 C\n0.911999 0.836730 0.787330 C\n0.588001 0.336730 0.787330 C\n0.088001 0.163270 0.212670 C\n0.368091 0.711294 0.390144 C\n0.868091 0.788706 0.609856 C\n0.631909 0.288706 0.609856 C\n0.131909 0.211294 0.390144 C\n0.854935 0.547137 0.400883 C\n0.354935 0.952863 0.599117 C\n0.145065 0.452863 0.599117 C\n0.645065 0.047137 0.400883 C\n0.656569 0.495343 0.441536 C\n0.156569 0.004657 0.558464 C\n0.343431 0.504657 0.558464 C\n0.843431 0.995343 0.441536 C\n0.719371 0.462608 0.268733 C\n0.219371 0.037392 0.731267 C\n0.280629 0.537392 0.731267 C\n0.780629 0.962608 0.268733 C\n0.811280 0.374485 0.375040 C\n0.311280 0.125515 0.624960 C\n0.188720 0.625515 0.624960 C\n0.688720 0.874485 0.375040 C\n0.982687 0.582578 0.878549 S\n0.482687 0.917422 0.121451 S\n0.017313 0.417422 0.121451 S\n0.517313 0.082578 0.878549 S\n0.157630 0.604720 0.066750 S\n0.657630 0.895280 0.933250 S\n0.842370 0.395280 0.933250 S\n0.342370 0.104720 0.066750 S\n0.659988 0.622252 0.942187 N\n0.159988 0.877748 0.057813 N\n0.340012 0.377748 0.057813 N\n0.840012 0.122253 0.942187 N\n0.321633 0.685189 0.289749 N\n0.821633 0.814811 0.710251 N\n0.678367 0.314811 0.710251 N\n0.178367 0.185189 0.289749 N\n0.760280 0.470197 0.371575 N\n0.260280 0.029803 0.628425 N\n0.239720 0.529803 0.628425 N\n0.739720 0.970197 0.371575 N\n0.867471 0.550303 0.646058 O\n0.367471 0.949697 0.353942 O\n0.132529 0.449697 0.353942 O\n0.632529 0.050303 0.646058 O\n0.581624 0.558647 0.711189 O\n0.081624 0.941353 0.288811 O\n0.418376 0.441353 0.288811 O\n0.918376 0.058647 0.711189 O\n0.911415 0.693654 0.234910 O\n0.411415 0.806346 0.765090 O\n0.088585 0.306346 0.765090 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{
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{
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"structure_string": "K12 Hg6 C12 S12 Br12 N12\n1.0\n6.616253 -11.459687 0.000000\n6.616253 11.459687 0.000000\n0.000000 0.000000 11.701733\nK Hg C S Br N\n12 6 12 12 12 12\ndirect\n0.856624 0.531596 0.250000 K\n0.333333 0.666667 0.451938 K\n0.674972 0.143376 0.250000 K\n0.143376 0.468404 0.750000 K\n0.666667 0.333333 0.951938 K\n0.325028 0.856624 0.750000 K\n0.468404 0.325028 0.250000 K\n0.333333 0.666667 0.048062 K\n0.531596 0.674972 0.750000 K\n0.000000 0.000000 0.500000 K\n0.666667 0.333333 0.548062 K\n0.000000 0.000000 0.000000 K\n0.862221 0.673391 0.750000 Hg\n0.811170 0.137779 0.750000 Hg\n0.673391 0.811170 0.250000 Hg\n0.137779 0.326609 0.250000 Hg\n0.326609 0.188830 0.750000 Hg\n0.188830 0.862221 0.250000 Hg\n0.066841 0.659968 0.587107 C\n0.406872 0.066841 0.087107 C\n0.340032 0.406872 0.587107 C\n0.933159 0.340032 0.412893 C\n0.659968 0.593128 0.412893 C\n0.593128 0.933159 0.912893 C\n0.659968 0.593128 0.087107 C\n0.593128 0.933159 0.587107 C\n0.066841 0.659968 0.912893 C\n0.933159 0.340032 0.087107 C\n0.340032 0.406872 0.912893 C\n0.406872 0.066841 0.412893 C\n0.947548 0.663376 0.946708 S\n0.284172 0.947548 0.053292 S\n0.052452 0.336624 0.053292 S\n0.284172 0.947548 0.446708 S\n0.715828 0.052452 0.946708 S\n0.052452 0.336624 0.446708 S\n0.663376 0.715828 0.446708 S\n0.336624 0.284172 0.946708 S\n0.715828 0.052452 0.553292 S\n0.336624 0.284172 0.553292 S\n0.663376 0.715828 0.053292 S\n0.947548 0.663376 0.553292 S\n0.858861 0.363409 0.750000 Br\n0.180023 0.148153 0.250000 Br\n0.851847 0.031870 0.250000 Br\n0.636591 0.495452 0.750000 Br\n0.141139 0.636591 0.250000 Br\n0.968130 0.819977 0.250000 Br\n0.495452 0.858861 0.250000 Br\n0.819977 0.851847 0.750000 Br\n0.031870 0.180023 0.750000 Br\n0.363409 0.504548 0.250000 Br\n0.504548 0.141139 0.750000 Br\n0.148153 0.968130 0.750000 Br\n0.846092 0.341578 0.393826 N\n0.341578 0.495486 0.893826 N\n0.153908 0.658422 0.893826 N\n0.495486 0.153908 0.393826 N\n0.846092 0.341578 0.106174 N\n0.504514 0.846092 0.606174 N\n0.495486 0.153908 0.106174 N\n0.658422 0.504514 0.393826 N\n0.504514 0.846092 0.893826 N\n0.341578 0.495486 0.606174 N\n0.658422 0.504514 0.106174 N\n0.153908 0.658422 0.606174 N\n",
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},
{
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{
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"structure_string": "Mg1 Al2 Ga2 Cu4 As4 O20\n1.0\n-0.035471 0.009758 5.897376\n7.582783 -0.016353 -1.369636\n-0.019164 10.400989 0.015551\nMg Al Ga Cu As O\n1 2 2 4 4 20\ndirect\n0.643703 0.330633 0.066317 Mg\n0.436804 0.128272 0.320717 Al\n0.066300 0.857308 0.818958 Al\n0.569202 0.873435 0.682994 Ga\n0.943568 0.122189 0.184110 Ga\n0.874369 0.517056 0.368518 Cu\n0.592066 0.548627 0.845390 Cu\n0.112346 0.538686 0.644303 Cu\n0.327971 0.481749 0.173769 Cu\n0.591943 0.281539 0.606807 As\n0.921568 0.721393 0.100656 As\n0.431536 0.730075 0.400290 As\n0.100564 0.270574 0.887025 As\n0.644387 0.117575 0.709499 O\n0.850990 0.881373 0.200017 O\n0.374069 0.895047 0.300718 O\n0.135046 0.091068 0.798667 O\n0.846645 0.392320 0.538683 O\n0.675296 0.596099 0.032648 O\n0.172243 0.627960 0.466428 O\n0.356227 0.355610 0.966491 O\n0.694875 0.219814 0.237357 O\n0.775567 0.776645 0.780665 O\n0.271681 0.771645 0.727902 O\n0.233430 0.217006 0.229775 O\n0.453117 0.426594 0.688702 O\n0.022727 0.563867 0.190354 O\n0.550768 0.574666 0.314499 O\n0.990738 0.432263 0.812142 O\n0.417798 0.183135 0.484659 O\n0.113046 0.818655 0.986801 O\n0.633238 0.822127 0.511982 O\n0.894922 0.201067 0.009661 O\n",
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{
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"structure_string": "K2 Mg6 Al2 Si6 O20 F4\n1.0\n14.146969 -1.407588 -0.608625\n2.853451 5.016419 -0.608625\n0.376691 0.662229 7.161643\nK Mg Al Si O F\n2 6 2 6 20 4\ndirect\n0.003837 0.479801 0.059419 K\n0.503837 0.512526 0.940581 K\n0.979681 0.174456 0.632620 Mg\n0.097349 0.599838 0.596855 Mg\n0.336874 0.445464 0.600565 Mg\n0.479681 0.866181 0.367380 Mg\n0.597349 0.205464 0.403145 Mg\n0.836874 0.880788 0.399435 Mg\n0.269145 0.428558 0.218581 Al\n0.769145 0.033151 0.781419 Al\n0.267903 0.922763 0.246287 Si\n0.170597 0.804261 0.928574 Si\n0.304651 0.946164 0.643228 Si\n0.670597 0.854547 0.071426 Si\n0.804651 0.444534 0.356772 Si\n0.767903 0.541432 0.753713 Si\n0.913608 0.445503 0.430762 O\n0.339454 0.086334 0.214660 O\n0.170011 0.009643 0.094192 O\n0.340130 0.624554 0.204031 O\n0.308475 0.188718 0.736982 O\n0.214676 0.510851 0.436528 O\n0.182775 0.545327 0.032533 O\n0.272367 0.758331 0.790516 O\n0.223119 0.994475 0.460623 O\n0.572894 0.973225 0.209487 O\n0.413608 0.727282 0.569238 O\n0.808475 0.194332 0.263018 O\n0.682775 0.089122 0.967467 O\n0.772367 0.696935 0.209484 O\n0.839454 0.234757 0.785340 O\n0.723119 0.559286 0.539377 O\n0.670011 0.650336 0.905808 O\n0.840130 0.695188 0.795969 O\n0.714676 0.059798 0.563472 O\n0.072894 0.880988 0.790513 O\n0.059015 0.359657 0.714899 F\n0.973440 0.869841 0.485359 F\n0.473440 0.183279 0.514641 F\n0.559015 0.522312 0.285101 F\n",
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],
"chemical_system": "Al-F-K-Mg-O-Si",
"density": 2.5762423611335534,
"density_atomic": 0.07366069288239187,
"volume": 543.0304608166638,
"volume_molar": 8.175514680014034,
"formula_full": "K2 Mg6 Al2 Si6 O20 F4",
"formula_reduced": "KMg3AlSi3(O5F)2",
"formula_anonymous": "ABC2D3E3F10",
"energy": -284.09984947000004,
"energy_per_atom": -7.102496236750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.51184947,
"band_gap": 3.6185,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017692,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.353000Z",
"spacegroup": 4
}
]
}