# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6768f6ff-6f92-4c84-8d50-83490731213d/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 NaAlO2 / Pna2_1 (33) / materials id 9212](https://mdr.nims.go.jp/datasets/9ec73dc5-051f-429c-a8ff-f1e294a79285) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.412556220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.019845370000000, 0.000000000000000 ] # b - 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symbol: Na # 10 coordinates: [ 0.068525550000000, 0.622606790000000, 0.984583560000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.568525550000000, 0.877393210000000, 0.984583560000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.931474450000000, 0.377393210000000, 0.484583560000000 ] mass: 22.989769 - symbol: Al # 13 coordinates: [ 0.561852770000000, 0.374099650000000, 0.000273530000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.438147230000000, 0.625900350000000, 0.500273530000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.938147230000000, 0.874099650000000, 0.500273530000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.061852770000000, 0.125900350000000, 0.000273530000000 ] mass: 26.981539 reciprocal_lattice: # without 2pi - [ 0.184755586705019, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.142453280277882, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.191233763211279 ] # c*unit_cell: lattice: - 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symbol: O # 8 coordinates: [ 0.466575360000000, 0.578848470000000, 0.831492030000000 ] mass: 15.999400 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.431474450000000, 0.122606790000000, 0.484583560000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.068525550000000, 0.622606790000000, 0.984583560000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.568525550000000, 0.877393210000000, 0.984583560000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.931474450000000, 0.377393210000000, 0.484583560000000 ] mass: 22.989769 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.561852770000000, 0.374099650000000, 0.000273530000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.438147230000000, 0.625900350000000, 0.500273530000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.938147230000000, 0.874099650000000, 0.500273530000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.061852770000000, 0.125900350000000, 0.000273530000000 ] mass: 26.981539 reduced_to: 16supercell: lattice: - 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symbol: Na # 80 coordinates: [ 0.534262775000000, 0.811303395000000, 0.992291780000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 81 coordinates: [ 0.284262775000000, 0.438696605000000, 0.492291780000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 82 coordinates: [ 0.784262775000000, 0.438696605000000, 0.492291780000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 83 coordinates: [ 0.284262775000000, 0.938696605000000, 0.492291780000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 84 coordinates: [ 0.784262775000000, 0.938696605000000, 0.492291780000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 85 coordinates: [ 0.284262775000000, 0.438696605000000, 0.992291780000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 86 coordinates: [ 0.784262775000000, 0.438696605000000, 0.992291780000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 87 coordinates: [ 0.284262775000000, 0.938696605000000, 0.992291780000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 88 coordinates: [ 0.784262775000000, 0.938696605000000, 0.992291780000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 89 coordinates: [ 0.465737225000000, 0.188696605000000, 0.242291780000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 90 coordinates: [ 0.965737225000000, 0.188696605000000, 0.242291780000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 91 coordinates: [ 0.465737225000000, 0.688696605000000, 0.242291780000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 92 coordinates: [ 0.965737225000000, 0.688696605000000, 0.242291780000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 93 coordinates: [ 0.465737225000000, 0.188696605000000, 0.742291780000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 94 coordinates: [ 0.965737225000000, 0.188696605000000, 0.742291780000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 95 coordinates: [ 0.465737225000000, 0.688696605000000, 0.742291780000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 96 coordinates: [ 0.965737225000000, 0.688696605000000, 0.742291780000000 ] mass: 22.989769 reduced_to: 89 - symbol: Al # 97 coordinates: [ 0.280926385000000, 0.187049825000000, 0.000136765000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 98 coordinates: [ 0.780926385000000, 0.187049825000000, 0.000136765000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 99 coordinates: [ 0.280926385000000, 0.687049825000000, 0.000136765000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 100 coordinates: [ 0.780926385000000, 0.687049825000000, 0.000136765000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 101 coordinates: [ 0.280926385000000, 0.187049825000000, 0.500136765000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 102 coordinates: [ 0.780926385000000, 0.187049825000000, 0.500136765000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 103 coordinates: [ 0.280926385000000, 0.687049825000000, 0.500136765000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 104 coordinates: [ 0.780926385000000, 0.687049825000000, 0.500136765000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 105 coordinates: [ 0.219073615000000, 0.312950175000000, 0.250136765000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 106 coordinates: [ 0.719073615000000, 0.312950175000000, 0.250136765000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 107 coordinates: [ 0.219073615000000, 0.812950175000000, 0.250136765000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 108 coordinates: [ 0.719073615000000, 0.812950175000000, 0.250136765000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 109 coordinates: [ 0.219073615000000, 0.312950175000000, 0.750136765000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 110 coordinates: [ 0.719073615000000, 0.312950175000000, 0.750136765000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 111 coordinates: [ 0.219073615000000, 0.812950175000000, 0.750136765000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 112 coordinates: [ 0.719073615000000, 0.812950175000000, 0.750136765000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 113 coordinates: [ 0.469073615000000, 0.437049825000000, 0.250136765000000 ] mass: 26.981539 reduced_to: 113 - symbol: Al # 114 coordinates: [ 0.969073615000000, 0.437049825000000, 0.250136765000000 ] mass: 26.981539 reduced_to: 113 - symbol: Al # 115 coordinates: [ 0.469073615000000, 0.937049825000000, 0.250136765000000 ] mass: 26.981539 reduced_to: 113 - symbol: Al # 116 coordinates: [ 0.969073615000000, 0.937049825000000, 0.250136765000000 ] mass: 26.981539 reduced_to: 113 - symbol: Al # 117 coordinates: [ 0.469073615000000, 0.437049825000000, 0.750136765000000 ] mass: 26.981539 reduced_to: 113 - symbol: Al # 118 coordinates: [ 0.969073615000000, 0.437049825000000, 0.750136765000000 ] mass: 26.981539 reduced_to: 113 - symbol: Al # 119 coordinates: [ 0.469073615000000, 0.937049825000000, 0.750136765000000 ] mass: 26.981539 reduced_to: 113 - symbol: Al # 120 coordinates: [ 0.969073615000000, 0.937049825000000, 0.750136765000000 ] mass: 26.981539 reduced_to: 113 - symbol: Al # 121 coordinates: [ 0.030926385000000, 0.062950175000000, 0.000136765000000 ] mass: 26.981539 reduced_to: 121 - symbol: Al # 122 coordinates: [ 0.530926385000000, 0.062950175000000, 0.000136765000000 ] mass: 26.981539 reduced_to: 121 - symbol: Al # 123 coordinates: [ 0.030926385000000, 0.562950175000000, 0.000136765000000 ] mass: 26.981539 reduced_to: 121 - symbol: Al # 124 coordinates: [ 0.530926385000000, 0.562950175000000, 0.000136765000000 ] mass: 26.981539 reduced_to: 121 - symbol: Al # 125 coordinates: [ 0.030926385000000, 0.062950175000000, 0.500136765000000 ] mass: 26.981539 reduced_to: 121 - symbol: Al # 126 coordinates: [ 0.530926385000000, 0.062950175000000, 0.500136765000000 ] mass: 26.981539 reduced_to: 121 - symbol: Al # 127 coordinates: [ 0.030926385000000, 0.562950175000000, 0.500136765000000 ] mass: 26.981539 reduced_to: 121 - symbol: Al # 128 coordinates: [ 0.530926385000000, 0.562950175000000, 0.500136765000000 ] mass: 26.981539 reduced_to: 121born_effective_charge:- # 1 (O) - [ -2.095500610000000, 0.402002330000000, 0.038736620000000 ] - [ 0.398807970000000, -1.698844250000000, 0.068367460000000 ] - [ 0.021104530000000, 0.067852610000000, -1.401493160000000 ]- # 2 (O) - [ -2.095500610000000, 0.402002330000000, -0.038736620000000 ] - [ 0.398807970000000, -1.698844250000000, -0.068367460000000 ] - [ -0.021104530000000, -0.067852610000000, -1.401493160000000 ]- # 3 (O) - [ -2.095500610000000, -0.402002330000000, -0.038736620000000 ] - [ -0.398807970000000, -1.698844250000000, 0.068367460000000 ] - 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