# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/66fbd60e-696b-4918-b49d-c12ee6b03348/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 Na2MgSiO4 / Pc (7) / materials id 6406](https://mdr.nims.go.jp/datasets/a0f46339-687f-4d36-9d03-20d5e099fb80) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.276834210000000, 0.000000000000000, -0.000228390000000 ] # a - [ 0.000000000000000, 5.520227330000000, 0.000000000000000 ] # b - 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symbol: Na # 80 coordinates: [ 0.757221265000000, 0.908371050000000, 0.752852005000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 81 coordinates: [ 0.131205205000000, 0.165797655000000, 0.125140540000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 82 coordinates: [ 0.631205205000000, 0.165797655000000, 0.125140540000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 83 coordinates: [ 0.131205205000000, 0.665797655000000, 0.125140540000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 84 coordinates: [ 0.631205205000000, 0.665797655000000, 0.125140540000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 85 coordinates: [ 0.131205205000000, 0.165797655000000, 0.625140540000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 86 coordinates: [ 0.631205205000000, 0.165797655000000, 0.625140540000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 87 coordinates: [ 0.131205205000000, 0.665797655000000, 0.625140540000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 88 coordinates: [ 0.631205205000000, 0.665797655000000, 0.625140540000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 89 coordinates: [ 0.257221265000000, 0.091628950000000, 0.002852005000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 90 coordinates: [ 0.757221265000000, 0.091628950000000, 0.002852005000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 91 coordinates: [ 0.257221265000000, 0.591628950000000, 0.002852005000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 92 coordinates: [ 0.757221265000000, 0.591628950000000, 0.002852005000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 93 coordinates: [ 0.257221265000000, 0.091628950000000, 0.502852005000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 94 coordinates: [ 0.757221265000000, 0.091628950000000, 0.502852005000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 95 coordinates: [ 0.257221265000000, 0.591628950000000, 0.502852005000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 96 coordinates: [ 0.757221265000000, 0.591628950000000, 0.502852005000000 ] mass: 22.989769 reduced_to: 89 - symbol: Mg # 97 coordinates: [ 0.499365290000000, 0.407333620000000, 0.499791490000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 98 coordinates: [ 0.999365290000000, 0.407333620000000, 0.499791490000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 99 coordinates: [ 0.499365290000000, 0.907333620000000, 0.499791490000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 100 coordinates: [ 0.999365290000000, 0.907333620000000, 0.499791490000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 101 coordinates: [ 0.499365290000000, 0.407333620000000, 0.999791490000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 102 coordinates: [ 0.999365290000000, 0.407333620000000, 0.999791490000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 103 coordinates: [ 0.499365290000000, 0.907333620000000, 0.999791490000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 104 coordinates: [ 0.999365290000000, 0.907333620000000, 0.999791490000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 105 coordinates: [ 0.499365290000000, 0.092666380000000, 0.249791490000000 ] mass: 24.305000 reduced_to: 105 - symbol: Mg # 106 coordinates: [ 0.999365290000000, 0.092666380000000, 0.249791490000000 ] mass: 24.305000 reduced_to: 105 - symbol: Mg # 107 coordinates: [ 0.499365290000000, 0.592666380000000, 0.249791490000000 ] mass: 24.305000 reduced_to: 105 - symbol: Mg # 108 coordinates: [ 0.999365290000000, 0.592666380000000, 0.249791490000000 ] mass: 24.305000 reduced_to: 105 - symbol: Mg # 109 coordinates: [ 0.499365290000000, 0.092666380000000, 0.749791490000000 ] mass: 24.305000 reduced_to: 105 - symbol: Mg # 110 coordinates: [ 0.999365290000000, 0.092666380000000, 0.749791490000000 ] mass: 24.305000 reduced_to: 105 - symbol: Mg # 111 coordinates: [ 0.499365290000000, 0.592666380000000, 0.749791490000000 ] mass: 24.305000 reduced_to: 105 - symbol: Mg # 112 coordinates: [ 0.999365290000000, 0.592666380000000, 0.749791490000000 ] mass: 24.305000 reduced_to: 105 - symbol: Si # 113 coordinates: [ 0.373637275000000, 0.343380460000000, 0.126186625000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 114 coordinates: [ 0.873637275000000, 0.343380460000000, 0.126186625000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 115 coordinates: [ 0.373637275000000, 0.843380460000000, 0.126186625000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 116 coordinates: [ 0.873637275000000, 0.843380460000000, 0.126186625000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 117 coordinates: [ 0.373637275000000, 0.343380460000000, 0.626186625000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 118 coordinates: [ 0.873637275000000, 0.343380460000000, 0.626186625000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 119 coordinates: [ 0.373637275000000, 0.843380460000000, 0.626186625000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 120 coordinates: [ 0.873637275000000, 0.843380460000000, 0.626186625000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 121 coordinates: [ 0.373637275000000, 0.156619540000000, 0.376186625000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 122 coordinates: [ 0.873637275000000, 0.156619540000000, 0.376186625000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 123 coordinates: [ 0.373637275000000, 0.656619540000000, 0.376186625000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 124 coordinates: [ 0.873637275000000, 0.656619540000000, 0.376186625000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 125 coordinates: [ 0.373637275000000, 0.156619540000000, 0.876186625000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 126 coordinates: [ 0.873637275000000, 0.156619540000000, 0.876186625000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 127 coordinates: [ 0.373637275000000, 0.656619540000000, 0.876186625000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 128 coordinates: [ 0.873637275000000, 0.656619540000000, 0.876186625000000 ] mass: 28.085500 reduced_to: 121born_effective_charge:- # 1 (O) - [ -1.755990060000000, 0.147017700000000, 0.421272010000000 ] - [ 0.134338310000000, -1.378825220000000, -0.195156570000000 ] - [ 0.412359500000000, -0.260281190000000, -1.858952070000000 ]- # 2 (O) - [ -1.755990060000000, -0.147017700000000, 0.421272010000000 ] - [ -0.134338310000000, -1.378825220000000, 0.195156570000000 ] - [ 0.412359500000000, 0.260281190000000, -1.858952070000000 ]- # 3 (O) - [ -1.360378380000000, 0.086402440000000, -0.173271800000000 ] - [ 0.067889560000000, -1.804351630000000, 0.446705690000000 ] - [ -0.165638340000000, 0.449367910000000, -1.844427390000000 ]- # 4 (O) - [ -1.360378380000000, -0.086402440000000, -0.173271800000000 ] - [ -0.067889560000000, -1.804351630000000, -0.446705690000000 ] - [ -0.165638340000000, -0.449367910000000, -1.844427390000000 ]- # 5 (O) - [ -2.231901070000000, 0.097454680000000, -0.248804280000000 ] - [ 0.098582080000000, -1.281521270000000, 0.025516230000000 ] - [ -0.259556340000000, 0.081363290000000, -1.438497250000000 ]- # 6 (O) - [ -1.355483360000000, 0.148365010000000, 0.001345600000000 ] - [ 0.156506270000000, -2.194960120000000, 0.258557220000000 ] - [ 0.007732810000000, 0.268525520000000, -1.441271350000000 ]- # 7 (O) - [ -1.355483360000000, -0.148365010000000, 0.001345600000000 ] - [ -0.156506270000000, -2.194960120000000, -0.258557220000000 ] - [ 0.007732810000000, -0.268525520000000, -1.441271350000000 ]- # 8 (O) - [ -2.231901070000000, -0.097454680000000, -0.248804280000000 ] - [ -0.098582080000000, -1.281521270000000, -0.025516230000000 ] - [ -0.259556340000000, -0.081363290000000, -1.438497250000000 ]- # 9 (Na) - [ 1.087492430000000, -0.019399420000000, 0.002478960000000 ] - [ -0.009828300000000, 1.018009640000000, 0.003254740000000 ] - [ 0.009878780000000, 0.003400810000000, 1.096580450000000 ]- # 10 (Na) - [ 1.043273760000000, -0.002992540000000, -0.020141540000000 ] - [ 0.007046370000000, 1.040430140000000, 0.005947930000000 ] - [ -0.000685590000000, 0.027917410000000, 0.995507780000000 ]- # 11 (Na) - [ 1.087492430000000, 0.019399420000000, 0.002478960000000 ] - [ 0.009828300000000, 1.018009640000000, -0.003254740000000 ] - [ 0.009878780000000, -0.003400810000000, 1.096580450000000 ]- # 12 (Na) - [ 1.043273760000000, 0.002992540000000, -0.020141540000000 ] - [ -0.007046370000000, 1.040430140000000, -0.005947930000000 ] - [ -0.000685590000000, -0.027917410000000, 0.995507780000000 ]- # 13 (Mg) - [ 1.875394030000000, -0.041964460000000, 0.100063050000000 ] - [ 0.014993420000000, 1.922031970000000, 0.037761190000000 ] - 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