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Zn\n0.625990 0.258920 0.104086 Zn\n0.988997 0.241080 0.395914 Zn\n0.374010 0.741080 0.895914 Zn\n0.011003 0.758920 0.604086 Zn\n0.011003 0.604086 0.758920 Zn\n0.988997 0.395914 0.241080 Zn\n0.497669 0.917556 0.917556 Zn\n0.502331 0.082444 0.082444 Zn\n0.667219 0.417556 0.417556 Zn\n0.332781 0.582444 0.582444 Zn\n0.674488 0.741932 0.741932 Zn\n0.325512 0.258068 0.258068 Zn\n0.841648 0.241932 0.241932 Zn\n0.158352 0.758068 0.758068 Zn\n0.509318 0.670873 0.670873 Zn\n0.490682 0.329127 0.329127 Zn\n0.148937 0.170873 0.170873 Zn\n0.851063 0.829127 0.829127 Zn\n0.555761 0.892739 0.648225 Zn\n0.444239 0.107261 0.351775 Zn\n0.444239 0.351775 0.107261 Zn\n0.903276 0.148225 0.392739 Zn\n0.555761 0.648225 0.892739 Zn\n0.096724 0.851775 0.607261 Zn\n0.096724 0.607261 0.851775 Zn\n0.903276 0.392739 0.148225 Zn\n0.454872 0.848424 0.606210 Zn\n0.545128 0.151576 0.393790 Zn\n0.545128 0.393790 0.151576 Zn\n0.090494 0.106210 0.348424 Zn\n0.454872 0.606210 0.848424 Zn\n0.909506 0.893790 0.651576 Zn\n0.909506 0.651576 0.893790 Zn\n0.090494 0.348424 0.106210 Zn\n0.358436 0.063698 0.922342 Zn\n0.641564 0.936302 0.077658 Zn\n0.641564 0.077658 0.936302 Zn\n0.655525 0.422342 0.563698 Zn\n0.358436 0.922342 0.063698 Zn\n0.344475 0.577658 0.436302 Zn\n0.344475 0.436302 0.577658 Zn\n0.655525 0.563698 0.422342 Zn\n0.102910 0.055957 0.897361 Sn\n0.897090 0.944043 0.102639 Sn\n0.897090 0.102639 0.944043 Sn\n0.943772 0.397361 0.555957 Sn\n0.102910 0.897361 0.055957 Sn\n0.056228 0.602639 0.444043 Sn\n0.056228 0.444043 0.602639 Sn\n0.943772 0.555957 0.397361 Sn\n0.392125 0.954721 0.455151 Sn\n0.607875 0.045279 0.544849 Sn\n0.607875 0.544849 0.045279 Sn\n0.198002 0.955151 0.454721 Sn\n0.392125 0.455151 0.954721 Sn\n0.801998 0.044849 0.545279 Sn\n0.801998 0.545279 0.044849 Sn\n0.198002 0.454721 0.955151 Sn\n0.388436 0.861564 0.361564 Sn\n0.611564 0.138436 0.638436 Sn\n0.611564 0.638436 0.138436 Sn\n0.388436 0.361564 0.861564 Sn\n0.451373 0.673659 0.432857 Sn\n0.548627 0.326341 0.567143 Sn\n0.548627 0.567143 0.326341 Sn\n0.442111 0.932857 0.173659 Sn\n0.451373 0.432857 0.673659 Sn\n0.557889 0.067143 0.826341 Sn\n0.557889 0.826341 0.067143 Sn\n0.442111 0.173659 0.932857 Sn\n0.509963 0.829496 0.829496 Sn\n0.490037 0.170504 0.170504 Sn\n0.831045 0.329496 0.329496 Sn\n0.168955 0.670504 0.670504 Sn\n0.522387 0.582755 0.582755 Sn\n0.477613 0.417245 0.417245 Sn\n0.312103 0.082755 0.082755 Sn\n0.687897 0.917245 0.917245 Sn\n0.336481 0.755896 0.755896 Sn\n0.663519 0.244104 0.244104 Sn\n0.151727 0.255896 0.255896 Sn\n0.848273 0.744104 0.744104 Sn\n0.235479 0.157474 0.815548 Sn\n0.764521 0.842526 0.184452 Sn\n0.764521 0.184452 0.842526 Sn\n0.791499 0.315548 0.657474 Sn\n0.235479 0.815548 0.157474 Sn\n0.208501 0.684452 0.342526 Sn\n0.208501 0.342526 0.684452 Sn\n0.791499 0.657474 0.315548 Sn\n0.232972 0.050036 0.730563 Sn\n0.767028 0.949964 0.269437 Sn\n0.767028 0.269437 0.949964 Sn\n0.986430 0.230563 0.550036 Sn\n0.232972 0.730563 0.050036 Sn\n0.013570 0.769437 0.449964 Sn\n0.013570 0.449964 0.769437 Sn\n0.986430 0.550036 0.230563 Sn\n0.656631 0.752167 0.590136 Sn\n0.343369 0.247833 0.409864 Sn\n0.343369 0.409864 0.247833 Sn\n0.001067 0.090136 0.252167 Sn\n0.656631 0.590136 0.752167 Sn\n0.998933 0.909864 0.747833 Sn\n0.998933 0.747833 0.909864 Sn\n0.001067 0.252167 0.090136 Sn\n","nsites":172,"nelements":3,"elements":["Na","Zn","Sn"],"chemical_system":"Na-Sn-Zn","density":4.526630132273385,"density_atomic":0.03924672736292487,"volume":4382.53101741377,"volume_molar":15.34431318135566,"formula_full":"Na64 Zn44 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0.373052 H\n0.756085 0.373052 0.373052 H\n0.373052 0.373052 0.756085 H\n0.716192 0.342096 0.608412 H\n0.342096 0.608412 0.716192 H\n0.608412 0.716192 0.342096 H\n0.342096 0.716192 0.608412 H\n0.716192 0.608412 0.342096 H\n0.608412 0.342096 0.716192 H\n0.283808 0.657904 0.391588 H\n0.657904 0.391588 0.283808 H\n0.391588 0.283808 0.657904 H\n0.657904 0.283808 0.391588 H\n0.283808 0.391588 0.657904 H\n0.391588 0.657904 0.283808 H\n0.846123 0.212724 0.846123 H\n0.212724 0.846123 0.846123 H\n0.846123 0.846123 0.212724 H\n0.153877 0.787276 0.153877 H\n0.787276 0.153877 0.153877 H\n0.153877 0.153877 0.787276 H\n0.741231 0.323031 0.849047 H\n0.323031 0.849047 0.741231 H\n0.849047 0.741231 0.323031 H\n0.323031 0.741231 0.849047 H\n0.741231 0.849047 0.323031 H\n0.849047 0.323031 0.741231 H\n0.258769 0.676969 0.150953 H\n0.676969 0.150953 0.258769 H\n0.150953 0.258769 0.676969 H\n0.676969 0.258769 0.150953 H\n0.258769 0.150953 0.676969 H\n0.150953 0.676969 0.258769 H\n0.666875 0.292520 0.666875 C\n0.292520 0.666875 0.666875 C\n0.666875 0.666875 0.292520 C\n0.333125 0.707480 0.333125 C\n0.707480 0.333125 0.333125 C\n0.333125 0.333125 0.707480 C\n0.797900 0.273749 0.797900 C\n0.273749 0.797900 0.797900 C\n0.797900 0.797900 0.273749 C\n0.202100 0.726251 0.202100 C\n0.726251 0.202100 0.202100 C\n0.202100 0.202100 0.726251 C\n0.737152 0.219370 0.737152 N\n0.219370 0.737152 0.737152 N\n0.737152 0.737152 0.219370 N\n0.262848 0.780630 0.262848 N\n0.780630 0.262848 0.262848 N\n0.262848 0.262848 0.780630 N\n0.829376 0.829376 0.829376 O\n0.170624 0.170624 0.170624 O\n0.690127 0.850979 0.690127 O\n0.850979 0.690127 0.690127 O\n0.690127 0.690127 0.850979 O\n0.309873 0.149021 0.309873 O\n0.149021 0.309873 0.309873 O\n0.309873 0.309873 0.149021 O\n0.708628 0.039966 0.039966 O\n0.039966 0.039966 0.708628 O\n0.039966 0.708628 0.039966 O\n0.291372 0.960034 0.960034 O\n0.960034 0.960034 0.291372 O\n0.960034 0.291372 0.960034 O\n0.857638 0.020068 0.857638 O\n0.020068 0.857638 0.857638 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O\n0.219690 0.918577 0.551378 O\n0.635547 0.053239 0.635547 O\n0.053239 0.635547 0.635547 O\n0.635547 0.635547 0.053239 O\n0.364453 0.946761 0.364453 O\n0.946761 0.364453 0.364453 O\n0.364453 0.364453 0.946761 O\n0.493263 0.914691 0.655116 O\n0.914691 0.655116 0.493263 O\n0.655116 0.493263 0.914691 O\n0.914691 0.493263 0.655116 O\n0.493263 0.655116 0.914691 O\n0.655116 0.914691 0.493263 O\n0.506737 0.085309 0.344884 O\n0.085309 0.344884 0.506737 O\n0.344884 0.506737 0.085309 O\n0.085309 0.506737 0.344884 O\n0.506737 0.344884 0.085309 O\n0.344884 0.085309 0.506737 O\n0.542444 0.699540 0.699540 O\n0.699540 0.699540 0.542444 O\n0.699540 0.542444 0.699540 O\n0.457556 0.300460 0.300460 O\n0.300460 0.300460 0.457556 O\n0.300460 0.457556 0.300460 O\n0.494466 0.786599 0.494466 O\n0.786599 0.494466 0.494466 O\n0.494466 0.494466 0.786599 O\n0.505534 0.213401 0.505534 O\n0.213401 0.505534 0.505534 O\n0.505534 0.505534 0.213401 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Ba\n0.756413 0.243587 0.457974 Ba\n0.243587 0.756413 0.542026 Ba\n0.486100 0.271823 0.722273 Ba\n0.513900 0.728177 0.277727 Ba\n0.013900 0.228177 0.222273 Ba\n0.228177 0.013900 0.777727 Ba\n0.986100 0.771823 0.777727 Ba\n0.771823 0.986100 0.222273 Ba\n0.271823 0.486100 0.277727 Ba\n0.728177 0.513900 0.722273 Ba\n0.991837 0.008163 0.854109 Cd\n0.008163 0.991837 0.145891 Cd\n0.508163 0.491837 0.354109 Cd\n0.491837 0.508163 0.645891 Cd\n0.608571 0.150489 0.873087 Cd\n0.391429 0.849511 0.126913 Cd\n0.891429 0.349511 0.373087 Cd\n0.349511 0.891429 0.626913 Cd\n0.108571 0.650489 0.626913 Cd\n0.650489 0.108571 0.373087 Cd\n0.150489 0.608571 0.126913 Cd\n0.849511 0.391429 0.873087 Cd\n0.648533 0.351467 0.626721 Cd\n0.351467 0.648533 0.373279 Cd\n0.851467 0.148533 0.126721 Cd\n0.148533 0.851467 0.873279 Cd\n0.595833 0.770757 0.878553 Bi\n0.404167 0.229243 0.121447 Bi\n0.904167 0.729243 0.378553 Bi\n0.729243 0.904167 0.621447 Bi\n0.095833 0.270757 0.621447 Bi\n0.270757 0.095833 0.378553 Bi\n0.770757 0.595833 0.121447 Bi\n0.229243 0.404167 0.878553 Bi\n0.532287 0.079766 0.944326 Bi\n0.467713 0.920234 0.055674 Bi\n0.967713 0.420234 0.444326 Bi\n0.420234 0.967713 0.555674 Bi\n0.032287 0.579766 0.555674 Bi\n0.579766 0.032287 0.444326 Bi\n0.079766 0.532287 0.055674 Bi\n0.920234 0.467713 0.944326 Bi\n0.748585 0.251415 0.560874 Bi\n0.251415 0.748585 0.439126 Bi\n0.751415 0.248585 0.060874 Bi\n0.248585 0.751415 0.939126 Bi\n0.532946 0.068678 0.797649 Bi\n0.467054 0.931322 0.202351 Bi\n0.967054 0.431322 0.297649 Bi\n0.431322 0.967054 0.702351 Bi\n0.032946 0.568678 0.702351 Bi\n0.568678 0.032946 0.297649 Bi\n0.068678 0.532946 0.202351 Bi\n0.931322 0.467054 0.797649 Bi\n0.925035 0.074965 0.515280 Bi\n0.074965 0.925035 0.484720 Bi\n0.574965 0.425035 0.015280 Bi\n0.425035 0.574965 0.984720 Bi\n0.745057 0.254943 0.690305 Bi\n0.254943 0.745057 0.309695 Bi\n0.754943 0.245057 0.190305 Bi\n0.245057 0.754943 0.809695 Bi\n0.200080 0.078143 0.870657 Bi\n0.799920 0.921857 0.129342 Bi\n0.299920 0.421857 0.370657 Bi\n0.421857 0.299920 0.629343 Bi\n0.700080 0.578143 0.629343 Bi\n0.578143 0.700080 0.370657 Bi\n0.078143 0.200080 0.129342 Bi\n0.921857 0.799920 0.870657 Bi\n0.840320 0.159680 0.875820 Bi\n0.159680 0.840320 0.124180 Bi\n0.659680 0.340320 0.375820 Bi\n0.340320 0.659680 0.624180 Bi\n0.526469 0.473531 0.790477 Bi\n0.473531 0.526469 0.209523 Bi\n0.973531 0.026469 0.290477 Bi\n0.026469 0.973531 0.709523 Bi\n0.936501 0.063499 0.777328 Bi\n0.063499 0.936501 0.222672 Bi\n0.563499 0.436501 0.277328 Bi\n0.436501 0.563499 0.722672 Bi\n0.737684 0.762316 0.750000 Bi\n0.262316 0.237684 0.250000 Bi\n0.762316 0.737684 0.250000 Bi\n0.237684 0.262316 0.750000 Bi\n0.952263 0.047737 0.968773 Bi\n0.047737 0.952263 0.031227 Bi\n0.547737 0.452263 0.468773 Bi\n0.452263 0.547737 0.531227 Bi\n0.753608 0.753608 -0.000000 Bi\n0.246392 0.246392 -0.000000 Bi\n0.746392 0.746392 0.500000 Bi\n0.253608 0.253608 0.500000 Bi\n0.617142 0.382858 0.875311 Bi\n0.382858 0.617142 0.124689 Bi\n0.882858 0.117142 0.375311 Bi\n0.117142 0.882858 0.624689 Bi\n","nsites":172,"nelements":3,"elements":["Ba","Cd","Bi"],"chemical_system":"Ba-Bi-Cd","density":6.608020661817983,"density_atomic":0.024117298964820257,"volume":7131.810251674337,"volume_molar":24.97021233092668,"formula_full":"Ba84 Cd16 Bi72","formula_reduced":"Ba21(Cd2Bi9)2","formula_anonymous":"A4B18C21","energy":-603.42408871,"energy_per_atom":-3.5082795855232556,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-603.42408871,"band_gap":0.3148999999999997,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0013014,"is_theoretical":true,"updated_at":"2021-11-28T01:34:29.653000Z","spacegroup":64},{"id":"mp-1221694","created_at":"2022-09-04T14:48:16.532386Z","structure_string":"Na4 Sr24 H68 Pd8 O68\n1.0\n0.000000 -0.022112 -7.034946\n0.000000 -13.681591 -0.042642\n-19.760092 0.000000 0.000000\nNa Sr H Pd O\n4 24 68 8 68\ndirect\n0.247886 0.251906 0.999793 Na\n0.752114 0.248094 0.499793 Na\n0.752114 0.748094 0.000207 Na\n0.247886 0.751906 0.500207 Na\n0.064357 0.448887 0.913344 Sr\n0.562174 0.056790 0.583575 Sr\n0.935643 0.051113 0.413344 Sr\n0.437826 0.443210 0.083575 Sr\n0.935643 0.551113 0.086656 Sr\n0.437826 0.943210 0.416425 Sr\n0.064357 0.948887 0.586656 Sr\n0.562174 0.556790 0.916425 Sr\n0.448411 0.252196 0.714111 Sr\n0.948106 0.248858 0.785829 Sr\n0.551589 0.247804 0.214111 Sr\n0.051894 0.251142 0.285829 Sr\n0.551589 0.747804 0.285889 Sr\n0.051894 0.751142 0.214171 Sr\n0.448411 0.752196 0.785889 Sr\n0.948106 0.748858 0.714171 Sr\n0.082427 0.064099 0.914691 Sr\n0.582933 0.435649 0.585612 Sr\n0.917573 0.435901 0.414691 Sr\n0.417067 0.064351 0.085612 Sr\n0.917573 0.935901 0.085309 Sr\n0.417067 0.564351 0.414388 Sr\n0.082427 0.564099 0.585309 Sr\n0.582933 0.935649 0.914388 Sr\n0.325499 0.367159 0.834566 H\n0.824602 0.133059 0.665171 H\n0.674501 0.132841 0.334566 H\n0.175398 0.366941 0.165171 H\n0.674501 0.632841 0.165434 H\n0.175398 0.866941 0.334829 H\n0.325499 0.867159 0.665434 H\n0.824602 0.633059 0.834829 H\n0.363353 0.148849 0.822524 H\n0.863248 0.350538 0.677833 H\n0.636647 0.351151 0.322524 H\n0.136752 0.149462 0.177833 H\n0.636647 0.851151 0.177476 H\n0.136752 0.649462 0.322167 H\n0.363353 0.648849 0.677476 H\n0.863248 0.850538 0.822167 H\n0.374361 0.251093 0.571316 H\n0.869452 0.245697 0.926814 H\n0.625639 0.248907 0.071316 H\n0.130548 0.254303 0.426814 H\n0.625639 0.748907 0.428684 H\n0.130548 0.754303 0.073186 H\n0.374361 0.751093 0.928684 H\n0.869452 0.745697 0.573186 H\n0.522492 0.369403 0.944927 H\n0.024463 0.133102 0.556654 H\n0.477508 0.130597 0.444927 H\n0.975537 0.366898 0.056654 H\n0.477508 0.630597 0.055073 H\n0.975537 0.866898 0.443346 H\n0.522492 0.869403 0.555073 H\n0.024463 0.633102 0.943346 H\n0.020599 0.229624 0.633189 H\n0.520001 0.270985 0.867336 H\n0.979401 0.270376 0.133189 H\n0.479999 0.229015 0.367336 H\n0.979401 0.770376 0.366811 H\n0.479999 0.729015 0.132664 H\n0.020599 0.729624 0.866811 H\n0.520001 0.770985 0.632664 H\n0.184817 0.125641 0.664508 H\n0.683388 0.376331 0.836132 H\n0.815183 0.374359 0.164508 H\n0.316612 0.123669 0.336132 H\n0.815183 0.874359 0.335492 H\n0.316612 0.623669 0.163868 H\n0.184817 0.625641 0.835492 H\n0.683388 0.876331 0.663868 H\n0.494843 0.137940 0.929444 H\n0.995457 0.361665 0.570383 H\n0.505157 0.362060 0.429444 H\n0.004543 0.138335 0.070383 H\n0.505157 0.862060 0.070556 H\n0.004543 0.638335 0.429617 H\n0.494843 0.637940 0.570556 H\n0.995457 0.861665 0.929617 H\n0.188132 0.372173 0.655205 H\n0.688699 0.128032 0.844645 H\n0.811868 0.127827 0.155205 H\n0.311301 0.371968 0.344645 H\n0.811868 0.627827 0.344795 H\n0.311301 0.871968 0.155355 H\n0.188132 0.872173 0.844795 H\n0.688699 0.628032 0.655355 H\n0.230415 0.633746 0.011542 H\n0.769585 0.866254 0.511542 H\n0.769585 0.366254 0.988458 H\n0.230415 0.133746 0.488458 H\n0.258286 0.999226 0.753879 Pd\n0.758283 0.501400 0.746438 Pd\n0.741714 0.500774 0.253879 Pd\n0.241717 0.998600 0.246438 Pd\n0.741714 0.000774 0.246121 Pd\n0.241717 0.498600 0.253562 Pd\n0.258286 0.499226 0.746121 Pd\n0.758283 0.001400 0.753562 Pd\n0.241244 0.133622 0.800535 O\n0.741381 0.366690 0.700113 O\n0.758756 0.366378 0.300535 O\n0.258619 0.133310 0.200113 O\n0.758756 0.866378 0.199465 O\n0.258619 0.633310 0.299887 O\n0.241244 0.633622 0.699465 O\n0.741381 0.866690 0.799887 O\n0.270285 0.432555 0.652809 O\n0.771069 0.067329 0.847194 O\n0.729715 0.067445 0.152809 O\n0.228931 0.432671 0.347194 O\n0.729715 0.567445 0.347191 O\n0.228931 0.932671 0.152806 O\n0.270285 0.932555 0.847191 O\n0.771069 0.567329 0.652806 O\n0.507206 0.246547 0.584952 O\n0.002863 0.256607 0.916196 O\n0.492794 0.253453 0.084952 O\n0.997137 0.243393 0.416196 O\n0.492794 0.753453 0.415048 O\n0.997137 0.743393 0.083804 O\n0.507206 0.746547 0.915048 O\n0.002863 0.756607 0.583804 O\n0.266096 0.066773 0.661361 O\n0.763007 0.435193 0.839505 O\n0.733904 0.433227 0.161361 O\n0.236993 0.064807 0.339505 O\n0.733904 0.933227 0.338639 O\n0.236993 0.564807 0.160495 O\n0.266096 0.566773 0.838639 O\n0.763007 0.935193 0.660495 O\n0.241796 0.366214 0.794227 O\n0.743268 0.134797 0.706264 O\n0.758204 0.133786 0.294227 O\n0.256732 0.365203 0.206264 O\n0.758204 0.633786 0.205773 O\n0.256732 0.865203 0.293736 O\n0.241796 0.866214 0.705773 O\n0.743268 0.634797 0.793736 O\n0.392619 0.376619 0.928568 O\n0.896125 0.126752 0.574630 O\n0.607381 0.123381 0.428568 O\n0.103875 0.373248 0.074630 O\n0.607381 0.623381 0.071432 O\n0.103875 0.873248 0.425370 O\n0.392619 0.876619 0.571432 O\n0.896125 0.626752 0.925370 O\n0.248702 0.565088 0.000432 O\n0.751298 0.934912 0.500432 O\n0.751298 0.434912 0.999568 O\n0.248702 0.065088 0.499568 O\n0.095724 0.264321 0.667386 O\n0.596164 0.236870 0.833054 O\n0.904276 0.235679 0.167386 O\n0.403836 0.263130 0.333054 O\n0.904276 0.735679 0.332614 O\n0.403836 0.763130 0.166946 O\n0.095724 0.764321 0.832614 O\n0.596164 0.736870 0.666946 O\n0.422395 0.092958 0.957310 O\n0.924162 0.407599 0.542509 O\n0.577605 0.407042 0.457310 O\n0.075838 0.092401 0.042509 O\n0.577605 0.907042 0.042690 O\n0.075838 0.592401 0.457491 O\n0.422395 0.592958 0.542690 O\n0.924162 0.907599 0.957491 O\n","nsites":172,"nelements":5,"elements":["Na","Sr","H","Pd","O"],"chemical_system":"H-Na-O-Pd-Sr","density":3.6694013964604086,"density_atomic":0.09043704586732366,"volume":1901.875479793246,"volume_molar":6.6589313065741065,"formula_full":"Na4 Sr24 H68 Pd8 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