# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3b2d8d60-a853-432a-b809-80710482ce1a/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Ba7Pb17O24 / Pm (6) / materials id 758059](https://mdr.nims.go.jp/datasets/ce2d2e16-ee8b-4468-ab6e-f933538015e0) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pm" number: 6 Hall_symbol: "P -2y"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.707712390000000, 0.000000000000000, 0.048541140000000 ] # a - [ 0.000000000000000, 18.757226180000000, 0.000000000000000 ] # b - [ -3.724636020000000, 0.000000000000000, 6.861990220000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.667572460000000, 0.000000000000000, 0.369007040000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.668167030000000, 0.662482080000000, 0.334985270000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.668167030000000, 0.337517920000000, 0.334985270000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.333183480000000, 0.500000000000000, 0.664814330000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.329978900000000, 0.165681090000000, 0.655014830000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.329978900000000, 0.834318910000000, 0.655014830000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.667564080000000, 0.000000000000000, 0.880265330000000 ] mass: 137.327000 - symbol: Pb # 8 coordinates: [ 0.343290850000000, 0.500000000000000, 0.172558050000000 ] mass: 207.200000 - symbol: Pb # 9 coordinates: [ 0.347259240000000, 0.831808440000000, 0.155759260000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.347259240000000, 0.168191560000000, 0.155759260000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.833975020000000, 0.500000000000000, 0.167303180000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.836656800000000, 0.173567410000000, 0.172234840000000 ] mass: 207.200000 - symbol: Pb # 13 coordinates: [ 0.836656800000000, 0.826432590000000, 0.172234840000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.831377720000000, 0.500000000000000, 0.649169790000000 ] mass: 207.200000 - symbol: Pb # 15 coordinates: [ 0.816628370000000, 0.172810090000000, 0.648583660000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.816628370000000, 0.827189910000000, 0.648583660000000 ] mass: 207.200000 - symbol: Pb # 17 coordinates: [ 0.180467510000000, 0.664085700000000, 0.347947210000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.180467510000000, 0.335914300000000, 0.347947210000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.162192780000000, 0.000000000000000, 0.351612030000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.173360370000000, 0.665290240000000, 0.837312970000000 ] mass: 207.200000 - symbol: Pb # 21 coordinates: [ 0.192245300000000, 0.000000000000000, 0.870111640000000 ] mass: 207.200000 - symbol: Pb # 22 coordinates: [ 0.173360370000000, 0.334709760000000, 0.837312970000000 ] mass: 207.200000 - symbol: Pb # 23 coordinates: [ 0.648878140000000, 0.336005140000000, 0.826517450000000 ] mass: 207.200000 - symbol: Pb # 24 coordinates: [ 0.648878140000000, 0.663994860000000, 0.826517450000000 ] mass: 207.200000 - symbol: O # 25 coordinates: [ 0.396825920000000, 0.584955200000000, 0.010276080000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.384402670000000, 0.247082760000000, 0.968957810000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.426592440000000, 0.919709900000000, 0.014364270000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.384402670000000, 0.752917240000000, 0.968957810000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.396825920000000, 0.415044800000000, 0.010276080000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.426592440000000, 0.080290100000000, 0.014364270000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.663694840000000, 0.814062270000000, 0.327171090000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.663694840000000, 0.185937730000000, 0.327171090000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.665365070000000, 0.500000000000000, 0.329194520000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.964947620000000, 0.081387490000000, 0.363274530000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.023112250000000, 0.751365320000000, 0.400123340000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.991085400000000, 0.583763100000000, 0.380973710000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.023112250000000, 0.248634680000000, 0.400123340000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.991085400000000, 0.416236900000000, 0.380973710000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.964947620000000, 0.918612510000000, 0.363274530000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.326768040000000, 0.651673230000000, 0.664596140000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.301744180000000, 0.000000000000000, 0.661675910000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.326768040000000, 0.348326770000000, 0.664596140000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.615885300000000, 0.417030500000000, 0.607975040000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.591587650000000, 0.747439600000000, 0.610705510000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.615885300000000, 0.582969500000000, 0.607975040000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.614444530000000, 0.087841000000000, 0.615369610000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.614444530000000, 0.912159000000000, 0.615369610000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.591587650000000, 0.252560400000000, 0.610705510000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.129298192730894, 0.000000000000000, 0.070182074081474 ] # a* - [ 0.000000000000000, 0.053312786784341, 0.000000000000000 ] # b* - [ -0.000914644508936, 0.000000000000000, 0.145233853468902 ] # c*unit_cell: lattice: - [ 7.707712390000000, 0.000000000000000, 0.048541140000000 ] # a - [ 0.000000000000000, 18.757226180000000, 0.000000000000000 ] # b - [ -3.724636020000000, 0.000000000000000, 6.861990220000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.667572460000000, 0.000000000000000, 0.369007040000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.668167030000000, 0.662482080000000, 0.334985270000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.668167030000000, 0.337517920000000, 0.334985270000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.333183480000000, 0.500000000000000, 0.664814330000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.329978900000000, 0.165681090000000, 0.655014830000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.329978900000000, 0.834318910000000, 0.655014830000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.667564080000000, 0.000000000000000, 0.880265330000000 ] mass: 137.327000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.343290850000000, 0.500000000000000, 0.172558050000000 ] mass: 207.200000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.347259240000000, 0.831808440000000, 0.155759260000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.347259240000000, 0.168191560000000, 0.155759260000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.833975020000000, 0.500000000000000, 0.167303180000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.836656800000000, 0.173567410000000, 0.172234840000000 ] mass: 207.200000 reduced_to: 12 - symbol: Pb # 13 coordinates: [ 0.836656800000000, 0.826432590000000, 0.172234840000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.831377720000000, 0.500000000000000, 0.649169790000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.816628370000000, 0.172810090000000, 0.648583660000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.816628370000000, 0.827189910000000, 0.648583660000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.180467510000000, 0.664085700000000, 0.347947210000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.180467510000000, 0.335914300000000, 0.347947210000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.162192780000000, 0.000000000000000, 0.351612030000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.173360370000000, 0.665290240000000, 0.837312970000000 ] mass: 207.200000 reduced_to: 20 - symbol: Pb # 21 coordinates: [ 0.192245300000000, 0.000000000000000, 0.870111640000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.173360370000000, 0.334709760000000, 0.837312970000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.648878140000000, 0.336005140000000, 0.826517450000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 24 coordinates: [ 0.648878140000000, 0.663994860000000, 0.826517450000000 ] mass: 207.200000 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.396825920000000, 0.584955200000000, 0.010276080000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.384402670000000, 0.247082760000000, 0.968957810000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.426592440000000, 0.919709900000000, 0.014364270000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.384402670000000, 0.752917240000000, 0.968957810000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.396825920000000, 0.415044800000000, 0.010276080000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.426592440000000, 0.080290100000000, 0.014364270000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.663694840000000, 0.814062270000000, 0.327171090000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.663694840000000, 0.185937730000000, 0.327171090000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.665365070000000, 0.500000000000000, 0.329194520000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.964947620000000, 0.081387490000000, 0.363274530000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.023112250000000, 0.751365320000000, 0.400123340000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.991085400000000, 0.583763100000000, 0.380973710000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.023112250000000, 0.248634680000000, 0.400123340000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.991085400000000, 0.416236900000000, 0.380973710000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.964947620000000, 0.918612510000000, 0.363274530000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.326768040000000, 0.651673230000000, 0.664596140000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.301744180000000, 0.000000000000000, 0.661675910000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.326768040000000, 0.348326770000000, 0.664596140000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.615885300000000, 0.417030500000000, 0.607975040000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.591587650000000, 0.747439600000000, 0.610705510000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.615885300000000, 0.582969500000000, 0.607975040000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.614444530000000, 0.087841000000000, 0.615369610000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.614444530000000, 0.912159000000000, 0.615369610000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.591587650000000, 0.252560400000000, 0.610705510000000 ] mass: 15.999400 reduced_to: 48supercell: lattice: - [ 15.415424780000000, 0.000000000000000, 0.097082280000000 ] # a - [ 0.000000000000000, 18.757226180000000, 0.000000000000000 ] # b - [ -3.724636020000000, 0.000000000000000, 6.861990220000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.333786230000000, 0.000000000000000, 0.369007040000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.833786230000000, 0.000000000000000, 0.369007040000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.334083515000000, 0.662482080000000, 0.334985270000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.834083515000000, 0.662482080000000, 0.334985270000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.334083515000000, 0.337517920000000, 0.334985270000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.834083515000000, 0.337517920000000, 0.334985270000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.166591740000000, 0.500000000000000, 0.664814330000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.666591740000000, 0.500000000000000, 0.664814330000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.164989450000000, 0.165681090000000, 0.655014830000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.664989450000000, 0.165681090000000, 0.655014830000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.164989450000000, 0.834318910000000, 0.655014830000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.664989450000000, 0.834318910000000, 0.655014830000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 13 coordinates: [ 0.333782040000000, 0.000000000000000, 0.880265330000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.833782040000000, 0.000000000000000, 0.880265330000000 ] mass: 137.327000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.171645425000000, 0.500000000000000, 0.172558050000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.671645425000000, 0.500000000000000, 0.172558050000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 17 coordinates: [ 0.173629620000000, 0.831808440000000, 0.155759260000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.673629620000000, 0.831808440000000, 0.155759260000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.173629620000000, 0.168191560000000, 0.155759260000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.673629620000000, 0.168191560000000, 0.155759260000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 21 coordinates: [ 0.416987510000000, 0.500000000000000, 0.167303180000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.916987510000000, 0.500000000000000, 0.167303180000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 23 coordinates: [ 0.418328400000000, 0.173567410000000, 0.172234840000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 24 coordinates: [ 0.918328400000000, 0.173567410000000, 0.172234840000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 25 coordinates: [ 0.418328400000000, 0.826432590000000, 0.172234840000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.918328400000000, 0.826432590000000, 0.172234840000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.415688860000000, 0.500000000000000, 0.649169790000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 28 coordinates: [ 0.915688860000000, 0.500000000000000, 0.649169790000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 29 coordinates: [ 0.408314185000000, 0.172810090000000, 0.648583660000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.908314185000000, 0.172810090000000, 0.648583660000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 31 coordinates: [ 0.408314185000000, 0.827189910000000, 0.648583660000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.908314185000000, 0.827189910000000, 0.648583660000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 33 coordinates: [ 0.090233755000000, 0.664085700000000, 0.347947210000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.590233755000000, 0.664085700000000, 0.347947210000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.090233755000000, 0.335914300000000, 0.347947210000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 36 coordinates: [ 0.590233755000000, 0.335914300000000, 0.347947210000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 37 coordinates: [ 0.081096390000000, 0.000000000000000, 0.351612030000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.581096390000000, 0.000000000000000, 0.351612030000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.086680185000000, 0.665290240000000, 0.837312970000000 ] mass: 207.200000 reduced_to: 39 - symbol: Pb # 40 coordinates: [ 0.586680185000000, 0.665290240000000, 0.837312970000000 ] mass: 207.200000 reduced_to: 39 - symbol: Pb # 41 coordinates: [ 0.096122650000000, 0.000000000000000, 0.870111640000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 42 coordinates: [ 0.596122650000000, 0.000000000000000, 0.870111640000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 43 coordinates: [ 0.086680185000000, 0.334709760000000, 0.837312970000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 44 coordinates: [ 0.586680185000000, 0.334709760000000, 0.837312970000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 45 coordinates: [ 0.324439070000000, 0.336005140000000, 0.826517450000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 46 coordinates: [ 0.824439070000000, 0.336005140000000, 0.826517450000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 47 coordinates: [ 0.324439070000000, 0.663994860000000, 0.826517450000000 ] mass: 207.200000 reduced_to: 47 - symbol: Pb # 48 coordinates: [ 0.824439070000000, 0.663994860000000, 0.826517450000000 ] mass: 207.200000 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.198412960000000, 0.584955200000000, 0.010276080000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.698412960000000, 0.584955200000000, 0.010276080000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.192201335000000, 0.247082760000000, 0.968957810000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.692201335000000, 0.247082760000000, 0.968957810000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.213296220000000, 0.919709900000000, 0.014364270000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.713296220000000, 0.919709900000000, 0.014364270000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.192201335000000, 0.752917240000000, 0.968957810000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.692201335000000, 0.752917240000000, 0.968957810000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.198412960000000, 0.415044800000000, 0.010276080000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.698412960000000, 0.415044800000000, 0.010276080000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.213296220000000, 0.080290100000000, 0.014364270000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.713296220000000, 0.080290100000000, 0.014364270000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.331847420000000, 0.814062270000000, 0.327171090000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.831847420000000, 0.814062270000000, 0.327171090000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.331847420000000, 0.185937730000000, 0.327171090000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.831847420000000, 0.185937730000000, 0.327171090000000 ] mass: 15.999400 reduced_to: 63 - 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