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0.539078 Na\n0.949826 0.602914 0.369316 Na\n0.554360 0.734897 0.091949 Na\n0.816086 0.681398 0.228717 Na\n0.170743 0.759026 0.684731 Na\n0.380302 0.755087 0.874982 Na\n0.617215 0.868872 0.257167 Na\n0.683339 0.638240 0.945964 Na\n0.847212 0.947052 0.301383 Na\n0.822400 0.895637 0.018411 Na\n0.602914 0.949826 0.869316 Na\n0.651030 0.085108 0.039078 Na\n0.759026 0.170743 0.184731 Na\n0.681398 0.816086 0.728717 Na\n0.044929 0.900785 0.163681 Na\n0.055991 0.140358 0.316355 Na\n0.947052 0.847212 0.801383 Na\n0.415769 0.057530 0.256032 Na\n0.238804 0.912551 0.938451 Na\n0.246345 0.113586 0.134652 Na\n0.900785 0.044929 0.663681 Na\n0.140358 0.055991 0.816355 Na\n0.186444 0.350456 0.056229 Na\n0.374227 0.960901 0.682381 Na\n0.456647 0.312606 0.129998 Na\n0.440524 0.129844 0.910510 Na\n0.057530 0.415769 0.756032 Na\n0.912551 0.238804 0.438451 Na\n0.314931 0.258652 0.832297 Na\n0.113586 0.246345 0.634652 Na\n0.350456 0.186444 0.556229 Na\n0.641731 0.321084 0.911037 Na\n0.590397 0.147262 0.674034 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0.895485 0.622183 Ba\n0.755642 0.244358 0.542465 Ba\n0.411710 0.939926 0.129098 Ba\n0.924546 0.824401 0.439281 Ba\n0.242250 0.436466 0.322922 Ba\n0.269007 0.730993 0.796102 Ba\n0.007319 0.729803 0.718704 Ba\n0.255642 0.744358 0.957535 Ba\n0.988092 0.773101 0.039078 Ba\n0.604515 0.395485 0.877817 Ba\n0.742024 0.563459 0.575659 Ba\n0.560074 0.088290 0.370902 Ba\n0.730510 0.514516 0.277494 Ba\n0.270197 0.992681 0.718704 Ba\n0.324401 0.424546 0.939281 Ba\n0.063534 0.257750 0.177078 Ba\n0.742250 0.936466 0.177078 Ba\n0.892671 0.767514 0.329809 Ba\n0.436541 0.257976 0.575659 Ba\n0.985484 0.769490 0.222506 Ba\n0.769007 0.230993 0.703898 Ba\n0.936466 0.742250 0.822922 Ba\n0.726899 0.511908 0.460922 Ba\n0.730993 0.269007 0.203898 Ba\n0.770197 0.492681 0.781296 Ba\n0.436466 0.242250 0.677078 Ba\n0.773101 0.988092 0.960922 Ba\n0.607329 0.732486 0.829809 Ba\n0.514516 0.730510 0.722506 Ba\n0.488092 0.273101 0.460922 Ba\n0.257750 0.063534 0.822922 Ba\n0.232486 0.107329 0.329809 Ba\n0.269490 0.485484 0.722506 Ba\n0.998300 0.676932 0.531447 Ba\n0.176932 0.498300 0.031447 Ba\n0.911710 0.439926 0.370902 Ba\n0.563459 0.742024 0.424341 Ba\n0.244358 0.755642 0.457535 Ba\n0.939926 0.411710 0.870902 Ba\n0.823068 0.501700 0.968553 Ba\n0.011908 0.226899 0.960922 Ba\n0.395485 0.604515 0.122183 Ba\n0.744358 0.255642 0.042465 Ba\n0.757976 0.936541 0.075659 Ba\n0.757750 0.563534 0.677078 Ba\n0.175599 0.075454 0.439281 Ba\n0.107329 0.232486 0.670191 Ba\n0.424546 0.324401 0.060719 Ba\n0.732486 0.607329 0.170191 Ba\n0.242024 0.063459 0.924341 Ba\n0.230993 0.769007 0.296102 Ba\n0.014516 0.230510 0.777494 Ba\n0.001700 0.323068 0.468553 Ba\n0.501700 0.823068 0.031447 Ba\n0.273101 0.488092 0.539078 Ba\n0.824401 0.924546 0.560719 Ba\n0.229803 0.507319 0.218704 Ba\n0.439926 0.911710 0.629098 Ba\n0.230510 0.014516 0.222506 Ba\n0.676932 0.998300 0.468553 Ba\n0.729803 0.007319 0.281296 Ba\n0.507319 0.229803 0.781296 Ba\n0.575454 0.675599 0.939281 Ba\n0.075454 0.175599 0.560719 Ba\n0.675599 0.575454 0.060719 Ba\n0.588290 0.060074 0.870902 Ba\n0.226899 0.011908 0.039078 Ba\n0.511908 0.726899 0.539078 Ba\n0.769490 0.985484 0.777494 Ba\n0.492681 0.770197 0.218704 Ba\n0.992681 0.270197 0.281296 Ba\n0.060074 0.588290 0.129098 Ba\n0.088290 0.560074 0.629098 Ba\n0.257976 0.436541 0.424341 Ba\n0.611394 0.152357 0.126928 Cd\n0.347643 0.888606 0.373072 Cd\n0.490375 0.509625 0.354389 Cd\n0.509625 0.490375 0.645611 Cd\n0.009625 0.990375 0.854389 Cd\n0.888606 0.347643 0.626928 Cd\n0.648478 0.351522 0.373071 Cd\n0.148478 0.851522 0.126929 Cd\n0.152357 0.611394 0.873072 Cd\n0.652357 0.111394 0.626928 Cd\n0.851522 0.148478 0.873071 Cd\n0.388606 0.847643 0.873072 Cd\n0.111394 0.652357 0.373072 Cd\n0.847643 0.388606 0.126928 Cd\n0.990375 0.009625 0.145611 Cd\n0.351522 0.648478 0.626929 Cd\n0.379226 0.620774 0.876228 Sb\n0.466553 0.920751 0.942601 Sb\n0.535239 0.071146 0.200929 Sb\n0.257223 0.742777 0.689376 Sb\n0.022451 0.977549 0.288369 Sb\n0.754444 0.754444 0.000000 Sb\n0.254698 0.745302 0.563481 Sb\n0.197361 0.075210 0.130024 Sb\n0.533447 0.079249 0.057399 Sb\n0.420751 0.966553 0.442601 Sb\n0.245556 0.245556 0.000000 Sb\n0.242777 0.757223 0.189376 Sb\n0.594157 0.769837 0.121776 Sb\n0.754698 0.245302 0.936519 Sb\n0.069564 0.930436 0.515937 Sb\n0.736676 0.763324 0.250000 Sb\n0.966553 0.420751 0.557399 Sb\n0.245302 0.754698 0.063481 Sb\n0.120774 0.879226 0.376228 Sb\n0.236676 0.263324 0.250000 Sb\n0.424790 0.302639 0.369976 Sb\n0.571146 0.035239 0.700929 Sb\n0.230163 0.405843 0.121776 Sb\n0.697361 0.575210 0.369976 Sb\n0.075210 0.197361 0.869976 Sb\n0.924790 0.802639 0.130024 Sb\n0.079249 0.533447 0.942601 Sb\n0.035239 0.571146 0.299071 Sb\n0.454840 0.545160 0.470046 Sb\n0.954840 0.045160 0.029954 Sb\n0.769837 0.594157 0.878224 Sb\n0.545160 0.454840 0.529954 Sb\n0.930436 0.069564 0.484063 Sb\n0.159380 0.840620 0.874840 Sb\n0.579249 0.033447 0.557399 Sb\n0.964761 0.428854 0.700929 Sb\n0.939235 0.060765 0.223112 Sb\n0.757223 0.242777 0.810624 Sb\n0.340620 0.659380 0.374840 Sb\n0.840620 0.159380 0.125160 Sb\n0.060765 0.939235 0.776888 Sb\n0.405843 0.230163 0.878224 Sb\n0.905843 0.730163 0.621776 Sb\n0.522451 0.477549 0.211631 Sb\n0.928854 0.464761 0.200929 Sb\n0.620774 0.379226 0.123772 Sb\n0.745302 0.254698 0.436519 Sb\n0.263324 0.236676 0.750000 Sb\n0.254444 0.254444 0.500000 Sb\n0.045160 0.954840 0.970046 Sb\n0.094157 0.269837 0.378224 Sb\n0.430436 0.569564 0.015937 Sb\n0.742777 0.257223 0.310624 Sb\n0.763324 0.736676 0.750000 Sb\n0.071146 0.535239 0.799071 Sb\n0.269837 0.094157 0.621776 Sb\n0.569564 0.430436 0.984063 Sb\n0.560765 0.439235 0.723112 Sb\n0.920751 0.466553 0.057399 Sb\n0.745556 0.745556 0.500000 Sb\n0.977549 0.022451 0.711631 Sb\n0.428854 0.964761 0.299071 Sb\n0.477549 0.522451 0.788369 Sb\n0.302639 0.424790 0.630024 Sb\n0.033447 0.579249 0.442601 Sb\n0.879226 0.120774 0.623772 Sb\n0.659380 0.340620 0.625160 Sb\n0.730163 0.905843 0.378224 Sb\n0.575210 0.697361 0.630024 Sb\n0.464761 0.928854 0.799071 Sb\n0.439235 0.560765 0.276888 Sb\n0.802639 0.924790 0.869976 Sb\n","nsites":172,"nelements":3,"elements":["Ba","Cd","Sb"],"chemical_system":"Ba-Cd-Sb","density":5.43349508591745,"density_atomic":0.025465449180150528,"volume":6754.249602401213,"volume_molar":23.64828013595008,"formula_full":"Ba84 Cd16 Sb72","formula_reduced":"Ba21(Cd2Sb9)2","formula_anonymous":"A4B18C21","energy":-655.43906706,"energy_per_atom":-3.8106922503488367,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-641.61506706,"band_gap":0.7307000000000001,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0011509,"is_theoretical":false,"updated_at":"2021-11-28T01:38:14.906000Z","spacegroup":64},{"id":"mp-1214964","created_at":"2022-09-04T14:44:09.891232Z","structure_string":"Ca42 Cd8 Bi36\n1.0\n8.589408 8.983161 0.000000\n-8.589408 8.983161 0.000000\n0.000000 0.705400 17.713612\nCa Cd Bi\n42 8 36\ndirect\n0.734307 0.734307 0.092306 Ca\n0.265693 0.265693 0.907694 Ca\n0.749787 0.076835 0.145086 Ca\n0.250213 0.923165 0.854914 Ca\n0.923165 0.250213 0.854914 Ca\n0.076835 0.749787 0.145086 Ca\n0.403839 0.740063 0.153909 Ca\n0.596161 0.259937 0.846091 Ca\n0.259937 0.596161 0.846091 Ca\n0.740063 0.403839 0.153909 Ca\n0.756603 0.072863 0.352763 Ca\n0.243397 0.927137 0.647237 Ca\n0.927137 0.243397 0.647237 Ca\n0.072863 0.756603 0.352763 Ca\n0.511079 0.257924 0.056042 Ca\n0.488921 0.742076 0.943958 Ca\n0.742076 0.488921 0.943958 Ca\n0.257924 0.511079 0.056042 Ca\n0.269914 0.003250 0.060635 Ca\n0.730086 0.996750 0.939365 Ca\n0.996750 0.730086 0.939365 Ca\n0.003250 0.269914 0.060635 Ca\n0.429260 0.677526 0.384506 Ca\n0.570740 0.322474 0.615494 Ca\n0.322474 0.570740 0.615494 Ca\n0.677526 0.429260 0.384506 Ca\n0.769876 0.007741 0.575486 Ca\n0.230124 0.992259 0.424514 Ca\n0.992259 0.230124 0.424514 Ca\n0.007741 0.769876 0.575486 Ca\n0.424750 0.070155 0.243049 Ca\n0.575250 0.929845 0.756951 Ca\n0.929845 0.575250 0.756951 Ca\n0.070155 0.424750 0.243049 Ca\n0.404157 0.404157 0.254717 Ca\n0.595843 0.595843 0.745283 Ca\n0.506333 0.181395 0.435075 Ca\n0.493667 0.818605 0.564925 Ca\n0.818605 0.493667 0.564925 Ca\n0.181395 0.506333 0.435075 Ca\n0.746783 0.746783 0.420543 Ca\n0.253217 0.253217 0.579457 Ca\n0.840813 0.840813 0.754156 Cd\n0.159187 0.159187 0.245844 Cd\n0.994116 0.994116 0.796793 Cd\n0.005884 0.005884 0.203207 Cd\n0.607125 0.853769 0.246501 Cd\n0.392875 0.146231 0.753499 Cd\n0.146231 0.392875 0.753499 Cd\n0.853769 0.607125 0.246501 Cd\n0.748976 0.748976 0.618968 Bi\n0.251024 0.251024 0.381032 Bi\n0.537138 0.537138 0.078340 Bi\n0.462862 0.462862 0.921660 Bi\n0.847333 0.847333 0.258308 Bi\n0.152667 0.152667 0.741692 Bi\n0.576656 0.576656 0.536939 Bi\n0.423344 0.423344 0.463061 Bi\n0.225380 0.915181 0.244217 Bi\n0.774620 0.084819 0.755783 Bi\n0.084819 0.774620 0.755783 Bi\n0.915181 0.225380 0.244217 Bi\n0.532988 0.929074 0.396785 Bi\n0.467012 0.070926 0.603215 Bi\n0.070926 0.467012 0.603215 Bi\n0.929074 0.532988 0.396785 Bi\n0.755513 0.244487 0.500000 Bi\n0.244487 0.755513 0.500000 Bi\n0.933483 0.933483 0.055611 Bi\n0.066517 0.066517 0.944389 Bi\n0.263300 0.263300 0.109570 Bi\n0.736700 0.736700 0.890430 Bi\n0.756589 0.243411 0.000000 Bi\n0.243411 0.756589 0.000000 Bi\n0.543736 0.942733 0.090381 Bi\n0.456264 0.057267 0.909619 Bi\n0.057267 0.456264 0.909619 Bi\n0.942733 0.543736 0.090381 Bi\n0.608144 0.608144 0.258045 Bi\n0.391856 0.391856 0.741955 Bi\n0.949798 0.949798 0.431992 Bi\n0.050202 0.050202 0.568008 Bi\n0.602326 0.239858 0.255631 Bi\n0.397674 0.760142 0.744369 Bi\n0.760142 0.397674 0.744369 Bi\n0.239858 0.602326 0.255631 Bi\n","nsites":86,"nelements":3,"elements":["Ca","Cd","Bi"],"chemical_system":"Bi-Ca-Cd","density":6.138931213900644,"density_atomic":0.03146073844949694,"volume":2733.565842329271,"volume_molar":19.14176544097074,"formula_full":"Ca42 Cd8 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Ba\n0.940300 0.411918 0.129415 Ba\n0.059700 0.588082 0.870585 Ba\n0.392353 0.267540 0.829128 Ba\n0.607647 0.732460 0.170872 Ba\n0.107647 0.232460 0.329128 Ba\n0.232460 0.107647 0.670872 Ba\n0.892353 0.767540 0.670872 Ba\n0.767540 0.892353 0.329128 Ba\n0.267540 0.392353 0.170872 Ba\n0.732460 0.607647 0.829128 Ba\n0.425044 0.325992 0.940108 Ba\n0.574956 0.674008 0.059892 Ba\n0.074956 0.174008 0.440108 Ba\n0.174008 0.074956 0.559892 Ba\n0.925044 0.825992 0.559892 Ba\n0.825992 0.925044 0.440108 Ba\n0.325992 0.425044 0.059892 Ba\n0.674008 0.574956 0.940108 Ba\n0.741637 0.936117 0.822521 Ba\n0.258363 0.063883 0.177479 Ba\n0.758363 0.563883 0.322521 Ba\n0.563883 0.758363 0.677479 Ba\n0.241637 0.436117 0.677479 Ba\n0.436117 0.241637 0.322521 Ba\n0.936117 0.741637 0.177479 Ba\n0.063883 0.258363 0.822521 Ba\n0.502055 0.825478 0.967763 Ba\n0.497945 0.174522 0.032237 Ba\n0.997945 0.674522 0.467763 Ba\n0.674522 0.997945 0.532237 Ba\n0.002055 0.325478 0.532237 Ba\n0.325478 0.002055 0.467763 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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}]}