# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/55289d9a-cc2d-4276-b3b0-51d15f8dda57/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 Cu2P8Se3I2 / Pbcm (57) / materials id 570817](https://mdr.nims.go.jp/datasets/a03d495d-4115-438c-94c9-b3c921e90054) ## 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: "Pbcm" number: 57 Hall_symbol: "-P 2c 2b"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.089035160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.203132950000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.755648860000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.491774880000000, 0.878199020000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.508225120000000, 0.378199020000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.313753560000000, 0.076191280000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.508225120000000, 0.121800980000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.491774880000000, 0.621800980000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.313753560000000, 0.423808720000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.686246440000000, 0.923808720000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.686246440000000, 0.576191280000000, 0.750000000000000 ] mass: 63.546000 - symbol: P # 9 coordinates: [ 0.725866370000000, 0.834004960000000, 0.112341010000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.565103690000000, 0.693304170000000, 0.108801390000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.942324980000000, 0.743662050000000, 0.579628720000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.565103690000000, 0.806695830000000, 0.608801390000000 ] mass: 30.973762 - symbol: P # 13 coordinates: [ 0.674619320000000, 0.932912030000000, 0.980033540000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.942324980000000, 0.756337950000000, 0.420371280000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.565103690000000, 0.693304170000000, 0.391198610000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.057675020000000, 0.256337950000000, 0.420371280000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.057675020000000, 0.256337950000000, 0.079628720000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.274133630000000, 0.165995040000000, 0.887658990000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.325380680000000, 0.432912030000000, 0.980033540000000 ] mass: 30.973762 - symbol: P # 20 coordinates: [ 0.725866370000000, 0.665995040000000, 0.887658990000000 ] mass: 30.973762 - symbol: P # 21 coordinates: [ 0.725866370000000, 0.665995040000000, 0.612341010000000 ] mass: 30.973762 - symbol: P # 22 coordinates: [ 0.274133630000000, 0.334004960000000, 0.387658990000000 ] mass: 30.973762 - symbol: P # 23 coordinates: [ 0.434896310000000, 0.193304170000000, 0.108801390000000 ] mass: 30.973762 - symbol: P # 24 coordinates: [ 0.674619320000000, 0.567087970000000, 0.480033540000000 ] mass: 30.973762 - symbol: P # 25 coordinates: [ 0.325380680000000, 0.067087970000000, 0.480033540000000 ] mass: 30.973762 - symbol: P # 26 coordinates: [ 0.565103690000000, 0.806695830000000, 0.891198610000000 ] mass: 30.973762 - symbol: P # 27 coordinates: [ 0.057675020000000, 0.243662050000000, 0.579628720000000 ] mass: 30.973762 - symbol: P # 28 coordinates: [ 0.057675020000000, 0.243662050000000, 0.920371280000000 ] mass: 30.973762 - symbol: P # 29 coordinates: [ 0.274133630000000, 0.334004960000000, 0.112341010000000 ] mass: 30.973762 - symbol: P # 30 coordinates: [ 0.434896310000000, 0.306695830000000, 0.891198610000000 ] mass: 30.973762 - symbol: P # 31 coordinates: [ 0.325380680000000, 0.067087970000000, 0.019966460000000 ] mass: 30.973762 - symbol: P # 32 coordinates: [ 0.674619320000000, 0.567087970000000, 0.019966460000000 ] mass: 30.973762 - symbol: P # 33 coordinates: [ 0.674619320000000, 0.932912030000000, 0.519966460000000 ] mass: 30.973762 - symbol: P # 34 coordinates: [ 0.274133630000000, 0.165995040000000, 0.612341010000000 ] mass: 30.973762 - symbol: P # 35 coordinates: [ 0.434896310000000, 0.193304170000000, 0.391198610000000 ] mass: 30.973762 - symbol: P # 36 coordinates: [ 0.942324980000000, 0.756337950000000, 0.079628720000000 ] mass: 30.973762 - symbol: P # 37 coordinates: [ 0.325380680000000, 0.432912030000000, 0.519966460000000 ] mass: 30.973762 - symbol: P # 38 coordinates: [ 0.434896310000000, 0.306695830000000, 0.608801390000000 ] mass: 30.973762 - symbol: P # 39 coordinates: [ 0.942324980000000, 0.743662050000000, 0.920371280000000 ] mass: 30.973762 - symbol: P # 40 coordinates: [ 0.725866370000000, 0.834004960000000, 0.387658990000000 ] mass: 30.973762 - symbol: Se # 41 coordinates: [ 0.393383200000000, 0.750000000000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 42 coordinates: [ 0.889277900000000, 0.577542440000000, 0.392677930000000 ] mass: 78.960000 - symbol: Se # 43 coordinates: [ 0.110722100000000, 0.422457560000000, 0.607322070000000 ] mass: 78.960000 - symbol: Se # 44 coordinates: [ 0.110722100000000, 0.077542440000000, 0.107322070000000 ] mass: 78.960000 - symbol: Se # 45 coordinates: [ 0.110722100000000, 0.077542440000000, 0.392677930000000 ] mass: 78.960000 - symbol: Se # 46 coordinates: [ 0.110722100000000, 0.422457560000000, 0.892677930000000 ] mass: 78.960000 - symbol: Se # 47 coordinates: [ 0.606616800000000, 0.250000000000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 48 coordinates: [ 0.889277900000000, 0.577542440000000, 0.107322070000000 ] mass: 78.960000 - symbol: Se # 49 coordinates: [ 0.889277900000000, 0.922457560000000, 0.607322070000000 ] mass: 78.960000 - symbol: Se # 50 coordinates: [ 0.393383200000000, 0.750000000000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 51 coordinates: [ 0.889277900000000, 0.922457560000000, 0.892677930000000 ] mass: 78.960000 - symbol: Se # 52 coordinates: [ 0.606616800000000, 0.250000000000000, 0.000000000000000 ] mass: 78.960000 - symbol: I # 53 coordinates: [ 0.793582470000000, 0.381676970000000, 0.750000000000000 ] mass: 126.904470 - symbol: I # 54 coordinates: [ 0.397400140000000, 0.923847740000000, 0.250000000000000 ] mass: 126.904470 - symbol: I # 55 coordinates: [ 0.602599860000000, 0.423847740000000, 0.250000000000000 ] mass: 126.904470 - symbol: I # 56 coordinates: [ 0.397400140000000, 0.576152260000000, 0.750000000000000 ] mass: 126.904470 - symbol: I # 57 coordinates: [ 0.206417530000000, 0.881676970000000, 0.750000000000000 ] mass: 126.904470 - symbol: I # 58 coordinates: [ 0.793582470000000, 0.118323030000000, 0.250000000000000 ] mass: 126.904470 - symbol: I # 59 coordinates: [ 0.602599860000000, 0.076152260000000, 0.750000000000000 ] mass: 126.904470 - symbol: I # 60 coordinates: [ 0.206417530000000, 0.618323030000000, 0.250000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.110022679238926, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.081946169405620, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.072697406729238 ] # c*unit_cell: lattice: - [ 9.089035160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.203132950000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.755648860000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.491774880000000, 0.878199020000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.508225120000000, 0.378199020000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.313753560000000, 0.076191280000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.508225120000000, 0.121800980000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.491774880000000, 0.621800980000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.313753560000000, 0.423808720000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.686246440000000, 0.923808720000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.686246440000000, 0.576191280000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.725866370000000, 0.834004960000000, 0.112341010000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.565103690000000, 0.693304170000000, 0.108801390000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.942324980000000, 0.743662050000000, 0.579628720000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.565103690000000, 0.806695830000000, 0.608801390000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.674619320000000, 0.932912030000000, 0.980033540000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.942324980000000, 0.756337950000000, 0.420371280000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.565103690000000, 0.693304170000000, 0.391198610000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.057675020000000, 0.256337950000000, 0.420371280000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.057675020000000, 0.256337950000000, 0.079628720000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.274133630000000, 0.165995040000000, 0.887658990000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.325380680000000, 0.432912030000000, 0.980033540000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.725866370000000, 0.665995040000000, 0.887658990000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.725866370000000, 0.665995040000000, 0.612341010000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.274133630000000, 0.334004960000000, 0.387658990000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.434896310000000, 0.193304170000000, 0.108801390000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.674619320000000, 0.567087970000000, 0.480033540000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 25 coordinates: [ 0.325380680000000, 0.067087970000000, 0.480033540000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.565103690000000, 0.806695830000000, 0.891198610000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.057675020000000, 0.243662050000000, 0.579628720000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.057675020000000, 0.243662050000000, 0.920371280000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 29 coordinates: [ 0.274133630000000, 0.334004960000000, 0.112341010000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.434896310000000, 0.306695830000000, 0.891198610000000 ] mass: 30.973762 reduced_to: 30 - symbol: P # 31 coordinates: [ 0.325380680000000, 0.067087970000000, 0.019966460000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 32 coordinates: [ 0.674619320000000, 0.567087970000000, 0.019966460000000 ] mass: 30.973762 reduced_to: 32 - symbol: P # 33 coordinates: [ 0.674619320000000, 0.932912030000000, 0.519966460000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.274133630000000, 0.165995040000000, 0.612341010000000 ] mass: 30.973762 reduced_to: 34 - symbol: P # 35 coordinates: [ 0.434896310000000, 0.193304170000000, 0.391198610000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 36 coordinates: [ 0.942324980000000, 0.756337950000000, 0.079628720000000 ] mass: 30.973762 reduced_to: 36 - symbol: P # 37 coordinates: [ 0.325380680000000, 0.432912030000000, 0.519966460000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.434896310000000, 0.306695830000000, 0.608801390000000 ] mass: 30.973762 reduced_to: 38 - symbol: P # 39 coordinates: [ 0.942324980000000, 0.743662050000000, 0.920371280000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 40 coordinates: [ 0.725866370000000, 0.834004960000000, 0.387658990000000 ] mass: 30.973762 reduced_to: 40 - symbol: Se # 41 coordinates: [ 0.393383200000000, 0.750000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.889277900000000, 0.577542440000000, 0.392677930000000 ] mass: 78.960000 reduced_to: 42 - symbol: Se # 43 coordinates: [ 0.110722100000000, 0.422457560000000, 0.607322070000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.110722100000000, 0.077542440000000, 0.107322070000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 45 coordinates: [ 0.110722100000000, 0.077542440000000, 0.392677930000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.110722100000000, 0.422457560000000, 0.892677930000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 47 coordinates: [ 0.606616800000000, 0.250000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.889277900000000, 0.577542440000000, 0.107322070000000 ] mass: 78.960000 reduced_to: 48 - symbol: Se # 49 coordinates: [ 0.889277900000000, 0.922457560000000, 0.607322070000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.393383200000000, 0.750000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 50 - symbol: Se # 51 coordinates: [ 0.889277900000000, 0.922457560000000, 0.892677930000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 52 coordinates: [ 0.606616800000000, 0.250000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 52 - symbol: I # 53 coordinates: [ 0.793582470000000, 0.381676970000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.397400140000000, 0.923847740000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 54 - symbol: I # 55 coordinates: [ 0.602599860000000, 0.423847740000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.397400140000000, 0.576152260000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 56 - symbol: I # 57 coordinates: [ 0.206417530000000, 0.881676970000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.793582470000000, 0.118323030000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 58 - symbol: I # 59 coordinates: [ 0.602599860000000, 0.076152260000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 59 - symbol: I # 60 coordinates: [ 0.206417530000000, 0.618323030000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 60supercell: lattice: - [ 18.178070320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.203132950000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.755648860000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.245887440000000, 0.878199020000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.745887440000000, 0.878199020000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.254112560000000, 0.378199020000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.754112560000000, 0.378199020000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 5 coordinates: [ 0.156876780000000, 0.076191280000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.656876780000000, 0.076191280000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 7 coordinates: [ 0.254112560000000, 0.121800980000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.754112560000000, 0.121800980000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.245887440000000, 0.621800980000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.745887440000000, 0.621800980000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.156876780000000, 0.423808720000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.656876780000000, 0.423808720000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.343123220000000, 0.923808720000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.843123220000000, 0.923808720000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.343123220000000, 0.576191280000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.843123220000000, 0.576191280000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 15 - symbol: P # 17 coordinates: [ 0.362933185000000, 0.834004960000000, 0.112341010000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.862933185000000, 0.834004960000000, 0.112341010000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.282551845000000, 0.693304170000000, 0.108801390000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.782551845000000, 0.693304170000000, 0.108801390000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 21 coordinates: [ 0.471162490000000, 0.743662050000000, 0.579628720000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.971162490000000, 0.743662050000000, 0.579628720000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.282551845000000, 0.806695830000000, 0.608801390000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.782551845000000, 0.806695830000000, 0.608801390000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 25 coordinates: [ 0.337309660000000, 0.932912030000000, 0.980033540000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.837309660000000, 0.932912030000000, 0.980033540000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.471162490000000, 0.756337950000000, 0.420371280000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.971162490000000, 0.756337950000000, 0.420371280000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 29 coordinates: [ 0.282551845000000, 0.693304170000000, 0.391198610000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.782551845000000, 0.693304170000000, 0.391198610000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.028837510000000, 0.256337950000000, 0.420371280000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 32 coordinates: [ 0.528837510000000, 0.256337950000000, 0.420371280000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 33 coordinates: [ 0.028837510000000, 0.256337950000000, 0.079628720000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.528837510000000, 0.256337950000000, 0.079628720000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.137066815000000, 0.165995040000000, 0.887658990000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 36 coordinates: [ 0.637066815000000, 0.165995040000000, 0.887658990000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 37 coordinates: [ 0.162690340000000, 0.432912030000000, 0.980033540000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.662690340000000, 0.432912030000000, 0.980033540000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.362933185000000, 0.665995040000000, 0.887658990000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 40 coordinates: [ 0.862933185000000, 0.665995040000000, 0.887658990000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 41 coordinates: [ 0.362933185000000, 0.665995040000000, 0.612341010000000 ] mass: 30.973762 reduced_to: 41 - 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