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{
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{
"id": "mp-693600",
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"structure_string": "Ba4 La12 Mg8 Ti6 W2 O48\n1.0\n2.792211 5.182736 0.000000\n-2.792211 5.182736 0.000000\n0.000000 0.236730 37.763400\nBa La Mg Ti W O\n4 12 8 6 2 48\ndirect\n0.660937 0.660937 0.968698 Ba\n0.011195 0.011195 0.093557 Ba\n0.339063 0.339063 0.031302 Ba\n0.988805 0.988805 0.906443 Ba\n0.892730 0.892730 0.216557 La\n0.083786 0.083786 0.347450 La\n0.382622 0.382622 0.138605 La\n0.229590 0.229590 0.462642 La\n0.494664 0.494664 0.295110 La\n0.352552 0.352552 0.584182 La\n0.647448 0.647448 0.415818 La\n0.505336 0.505336 0.704890 La\n0.770410 0.770410 0.537358 La\n0.617378 0.617378 0.861395 La\n0.916214 0.916214 0.652550 La\n0.107270 0.107270 0.783443 La\n0.194055 0.194055 0.261091 Mg\n0.151878 0.151878 0.186165 Mg\n0.000000 0.000000 0.000000 Mg\n0.380119 0.380119 0.378763 Mg\n0.805945 0.805945 0.738909 Mg\n0.500000 0.500000 0.500000 Mg\n0.848122 0.848122 0.813835 Mg\n0.619881 0.619881 0.621237 Mg\n0.610719 0.610719 0.197333 Ti\n0.798059 0.798059 0.315406 Ti\n0.934190 0.934190 0.442422 Ti\n0.065810 0.065810 0.557578 Ti\n0.201941 0.201941 0.684594 Ti\n0.389281 0.389281 0.802667 Ti\n0.323772 0.323772 0.936405 W\n0.676228 0.676228 0.063595 W\n0.655993 0.172125 0.966253 O\n0.823777 0.823777 0.032473 O\n0.172125 0.655993 0.966253 O\n0.827875 0.344007 0.033747 O\n0.991416 0.499269 0.092036 O\n0.176223 0.176223 0.967527 O\n0.775136 0.775136 0.167016 O\n0.344007 0.827875 0.033747 O\n0.499269 0.991416 0.092036 O\n0.782207 0.280133 0.167314 O\n0.969960 0.445613 0.221487 O\n0.509305 0.509305 0.092589 O\n0.927214 0.927214 0.280115 O\n0.280133 0.782207 0.167314 O\n0.445613 0.969960 0.221487 O\n0.928327 0.431500 0.297484 O\n0.132716 0.644001 0.341238 O\n0.475357 0.475357 0.231547 O\n0.098489 0.098489 0.406481 O\n0.431500 0.928327 0.297484 O\n0.644001 0.132716 0.341238 O\n0.092739 0.593305 0.416045 O\n0.293249 0.791963 0.464085 O\n0.611539 0.611539 0.357385 O\n0.209605 0.209605 0.525208 O\n0.593305 0.092739 0.416045 O\n0.791963 0.293249 0.464085 O\n0.208037 0.706751 0.535915 O\n0.406695 0.907261 0.583955 O\n0.790395 0.790395 0.474792 O\n0.388461 0.388461 0.642615 O\n0.706751 0.208037 0.535915 O\n0.907261 0.406695 0.583955 O\n0.355999 0.867284 0.658762 O\n0.568500 0.071673 0.702516 O\n0.901511 0.901511 0.593519 O\n0.524643 0.524643 0.768453 O\n0.867284 0.355999 0.658762 O\n0.071673 0.568500 0.702516 O\n0.554387 0.030040 0.778513 O\n0.719867 0.217793 0.832686 O\n0.072786 0.072786 0.719885 O\n0.490695 0.490695 0.907411 O\n0.030040 0.554387 0.778513 O\n0.217793 0.719867 0.832686 O\n0.500731 0.008584 0.907964 O\n0.224864 0.224864 0.832984 O\n0.008584 0.500731 0.907964 O\n",
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"density": 5.824148008068689,
"density_atomic": 0.07319502807810181,
"volume": 1092.970412070025,
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"formula_full": "Ba4 La12 Mg8 Ti6 W2 O48",
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"energy": -649.25243646,
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"updated_at": "2021-11-28T01:37:48.567000Z",
"spacegroup": 12
},
{
"id": "mp-1260118",
"created_at": "2022-09-04T14:47:05.162101Z",
"structure_string": "Sr3 Nd10 Al12 Si18 N36 O18\n1.0\n11.034080 0.026666 -3.884808\n-5.493544 9.541127 -3.883766\n0.007158 0.013632 11.674568\nSr Nd Al Si N O\n3 10 12 18 36 18\ndirect\n0.679881 0.423899 0.997748 Sr\n0.679881 0.997748 0.423899 Sr\n0.919064 0.975942 0.975942 Sr\n0.253475 0.575625 0.575625 Nd\n0.329924 0.750848 0.325005 Nd\n0.329924 0.325005 0.750848 Nd\n0.420538 0.002293 0.672039 Nd\n0.420538 0.672039 0.002293 Nd\n0.579566 0.572671 0.249824 Nd\n0.579566 0.249824 0.572671 Nd\n0.749173 0.329648 0.329648 Nd\n0.001085 0.675640 0.424908 Nd\n0.001085 0.424908 0.675640 Nd\n0.162573 0.999558 0.754404 Al\n0.000930 0.755340 0.162632 Al\n0.000930 0.162632 0.755340 Al\n0.162573 0.754404 0.999558 Al\n0.586413 0.836458 0.836458 Al\n0.250097 0.249162 0.412882 Al\n0.250097 0.412882 0.249162 Al\n0.411462 0.248150 0.248150 Al\n0.837754 0.590867 0.837846 Al\n0.837754 0.837846 0.590867 Al\n0.754894 0.000929 0.163470 Al\n0.754894 0.163470 0.000929 Al\n0.000534 0.698199 0.698199 Si\n0.299790 0.838185 0.838185 Si\n0.001556 0.160894 0.462309 Si\n0.302448 0.000000 0.300633 Si\n0.160959 0.998618 0.461181 Si\n0.160959 0.461181 0.998618 Si\n0.539152 0.700807 0.540075 Si\n0.539152 0.540075 0.700807 Si\n0.302448 0.300633 0.000000 Si\n0.700415 0.539316 0.539316 Si\n0.462660 0.999192 0.160090 Si\n0.462660 0.160090 0.999192 Si\n0.840484 0.842223 0.301853 Si\n0.840484 0.301853 0.842223 Si\n0.700530 0.700763 0.000872 Si\n0.700530 0.000872 0.700763 Si\n0.001556 0.462309 0.160894 Si\n0.002572 0.301105 0.301105 Si\n0.999914 0.681153 0.838744 N\n0.999914 0.838744 0.681153 N\n0.145955 0.693727 0.693727 N\n0.999525 0.304536 0.449826 N\n0.159651 0.845859 0.158601 N\n0.159651 0.158601 0.845859 N\n0.152982 0.480704 0.150985 N\n0.152982 0.150985 0.480704 N\n0.158968 0.316479 0.316479 N\n0.449928 0.997674 0.302498 N\n0.327635 0.999069 0.849388 N\n0.327635 0.849388 0.999069 N\n0.695773 0.846833 0.998517 N\n0.525880 0.675037 0.675037 N\n0.550706 0.856392 0.553031 N\n0.550706 0.553031 0.856392 N\n0.325037 0.161960 0.325207 N\n0.325037 0.325207 0.161960 N\n0.301615 0.992221 0.446432 N\n0.301615 0.446432 0.992221 N\n0.671814 0.521824 0.672334 N\n0.671814 0.672334 0.521824 N\n0.847669 0.000059 0.700810 N\n0.449928 0.302498 0.997674 N\n0.478764 0.150289 0.150289 N\n0.695773 0.998517 0.846833 N\n0.696000 0.700725 0.147298 N\n0.696000 0.147298 0.700725 N\n0.855404 0.550438 0.550438 N\n0.000059 0.849183 0.329157 N\n0.000059 0.329157 0.849183 N\n0.847669 0.700810 0.000059 N\n0.854747 0.153784 0.153784 N\n0.856946 0.002606 0.325089 N\n0.856946 0.325089 0.002606 N\n0.999525 0.449826 0.304536 N\n0.250122 0.748550 0.500876 O\n0.250122 0.500876 0.748550 O\n0.419648 0.809251 0.809251 O\n0.188856 0.997824 0.609947 O\n0.188856 0.609947 0.997824 O\n0.387430 0.396679 0.581103 O\n0.387430 0.581103 0.396679 O\n0.485206 0.239956 0.729777 O\n0.485206 0.729777 0.239956 O\n0.608649 0.996819 0.180736 O\n0.581355 0.390843 0.390843 O\n0.809134 0.422698 0.817014 O\n0.809134 0.817014 0.422698 O\n0.756155 0.508404 0.266919 O\n0.756155 0.266919 0.508404 O\n0.608649 0.180736 0.996819 O\n0.997390 0.186291 0.609258 O\n0.997390 0.609258 0.186291 O\n",
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"elements": [
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"density": 4.484323668136778,
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"formula_full": "Sr3 Nd10 Al12 Si18 N36 O18",
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},
{
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"structure_string": "Na8 Sc8 P16 H48 C16 O52\n1.0\n18.060317 0.000000 0.000000\n0.000000 18.060317 0.000000\n0.000000 0.000000 5.455292\nNa Sc P H C O\n8 8 16 48 16 52\ndirect\n0.370351 0.033595 0.010038 Na\n0.629649 0.966405 0.010038 Na\n0.466405 0.870351 0.510038 Na\n0.533595 0.129649 0.510038 Na\n0.129649 0.466405 0.489962 Na\n0.870351 0.533595 0.489962 Na\n0.033595 0.629649 0.989962 Na\n0.966405 0.370351 0.989962 Na\n0.331197 0.153482 0.493044 Sc\n0.668803 0.846518 0.493044 Sc\n0.346518 0.831197 0.993044 Sc\n0.653482 0.168803 0.993044 Sc\n0.168803 0.346518 0.006956 Sc\n0.831197 0.653482 0.006956 Sc\n0.153482 0.668803 0.506956 Sc\n0.846518 0.331197 0.506956 Sc\n0.454682 0.182631 0.002970 P\n0.545318 0.817369 0.002970 P\n0.317369 0.954682 0.502970 P\n0.682631 0.045318 0.502970 P\n0.045318 0.317369 0.497030 P\n0.954682 0.682631 0.497030 P\n0.182631 0.545318 0.997030 P\n0.817369 0.454682 0.997030 P\n0.207881 0.154908 0.989981 P\n0.792119 0.845092 0.989981 P\n0.345092 0.707881 0.489981 P\n0.654908 0.292119 0.489981 P\n0.292119 0.345092 0.510019 P\n0.707881 0.654908 0.510019 P\n0.154908 0.792119 0.010019 P\n0.845092 0.207881 0.010019 P\n0.507956 0.300521 0.906837 H\n0.492044 0.699479 0.906837 H\n0.199479 0.007956 0.406837 H\n0.800521 0.992044 0.406837 H\n0.992044 0.199479 0.593163 H\n0.007956 0.800521 0.593163 H\n0.300521 0.492044 0.093163 H\n0.699479 0.507956 0.093163 H\n0.410892 0.297336 0.834480 H\n0.589108 0.702664 0.834480 H\n0.202664 0.910892 0.334480 H\n0.797336 0.089108 0.334480 H\n0.089108 0.202664 0.665520 H\n0.910892 0.797336 0.665520 H\n0.297336 0.589108 0.165520 H\n0.702664 0.410892 0.165520 H\n0.440131 0.308862 0.144265 H\n0.559869 0.691138 0.144265 H\n0.191138 0.940131 0.644265 H\n0.808862 0.059869 0.644265 H\n0.059869 0.191138 0.355735 H\n0.940131 0.808862 0.355735 H\n0.308862 0.559869 0.855735 H\n0.691138 0.440131 0.855735 H\n0.105536 0.083208 0.826667 H\n0.894464 0.916792 0.826667 H\n0.416792 0.605536 0.326667 H\n0.583208 0.394464 0.326667 H\n0.394464 0.416792 0.673333 H\n0.605536 0.583208 0.673333 H\n0.083208 0.894464 0.173333 H\n0.916792 0.105536 0.173333 H\n0.154012 0.034681 0.061948 H\n0.845988 0.965319 0.061948 H\n0.465319 0.654012 0.561948 H\n0.534681 0.345988 0.561948 H\n0.345988 0.465319 0.438052 H\n0.654012 0.534681 0.438052 H\n0.034681 0.845988 0.938052 H\n0.965319 0.154012 0.938052 H\n0.090615 0.106021 0.140987 H\n0.909385 0.893979 0.140987 H\n0.393979 0.590615 0.640987 H\n0.606021 0.409385 0.640987 H\n0.409385 0.393979 0.359013 H\n0.590615 0.606021 0.359013 H\n0.106021 0.909385 0.859013 H\n0.893979 0.090615 0.859013 H\n0.453278 0.282316 0.969318 C\n0.546722 0.717684 0.969318 C\n0.217684 0.953278 0.469318 C\n0.782316 0.046722 0.469318 C\n0.046722 0.217684 0.530682 C\n0.953278 0.782316 0.530682 C\n0.282316 0.546722 0.030682 C\n0.717684 0.453278 0.030682 C\n0.132232 0.088746 0.006348 C\n0.867768 0.911254 0.006348 C\n0.411254 0.632232 0.506348 C\n0.588746 0.367768 0.506348 C\n0.367768 0.411254 0.493652 C\n0.632232 0.588746 0.493652 C\n0.088746 0.867768 0.993652 C\n0.911254 0.132232 0.993652 C\n0.425359 0.160226 0.258394 O\n0.574641 0.839774 0.258394 O\n0.339774 0.925359 0.758394 O\n0.660226 0.074641 0.758394 O\n0.074641 0.339774 0.241606 O\n0.925359 0.660226 0.241606 O\n0.160226 0.574641 0.741606 O\n0.839774 0.425359 0.741606 O\n0.407711 0.148713 0.794371 O\n0.592289 0.851287 0.794371 O\n0.351287 0.907711 0.294371 O\n0.648713 0.092289 0.294371 O\n0.092289 0.351287 0.705629 O\n0.907711 0.648713 0.705629 O\n0.148713 0.592289 0.205629 O\n0.851287 0.407711 0.205629 O\n0.344894 0.035386 0.479432 O\n0.655106 0.964614 0.479432 O\n0.464614 0.844894 0.979432 O\n0.535386 0.155106 0.979432 O\n0.155106 0.464614 0.020568 O\n0.844894 0.535386 0.020568 O\n0.035386 0.655106 0.520568 O\n0.964614 0.344894 0.520568 O\n0.243390 0.145953 0.734582 O\n0.756610 0.854047 0.734582 O\n0.354047 0.743390 0.234582 O\n0.645953 0.256610 0.234582 O\n0.256610 0.354047 0.765418 O\n0.743390 0.645953 0.765418 O\n0.145953 0.756610 0.265418 O\n0.854047 0.243390 0.265418 O\n0.263905 0.133018 0.189889 O\n0.736095 0.866982 0.189889 O\n0.366982 0.763905 0.689889 O\n0.633018 0.236095 0.689889 O\n0.236095 0.366982 0.310111 O\n0.763905 0.633018 0.310111 O\n0.133018 0.736095 0.810111 O\n0.866982 0.263905 0.810111 O\n0.325678 0.267938 0.471621 O\n0.674322 0.732062 0.471621 O\n0.232062 0.825678 0.971621 O\n0.767938 0.174322 0.971621 O\n0.174322 0.232062 0.028379 O\n0.825678 0.767938 0.028379 O\n0.267938 0.674322 0.528379 O\n0.732062 0.325678 0.528379 O\n0.500000 0.000000 0.020390 O\n0.500000 0.000000 0.520390 O\n0.000000 0.500000 0.479610 O\n0.000000 0.500000 0.979610 O\n",
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{
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