# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/356fd960-3e66-4593-8728-2373353c3239/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 Na8Al6Si6CO27 / R3 (146) / materials id 39823](https://mdr.nims.go.jp/datasets/b86d09c8-32f2-47e8-bd80-263b920c8279) ## 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: "R3" number: 146 Hall_symbol: "R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.392173306666673, 3.690522983333330, 5.218158373333328 ] # a - [ -6.392173323333327, 3.690522983333330, 5.218158373333328 ] # b - [ 0.000000016666673, -7.381045966666670, 5.218158373333328 ] # c points: - symbol: Al # 1 coordinates: [ 0.499862910000000, 0.750262000000001, 0.003223280000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.498258670000000, 0.251746790000001, 0.000170250000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.000170250000000, 0.498258680000001, 0.251746780000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.251746780000000, 0.000170260000001, 0.498258670000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.750261980000000, 0.003223300000001, 0.499862910000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.003223280000000, 0.499862930000001, 0.750261980000000 ] mass: 26.981539 - symbol: C # 7 coordinates: [ 0.994561680000000, 0.994561680000003, 0.994561680000000 ] mass: 12.010700 - symbol: Na # 8 coordinates: [ 0.175082130000000, 0.819374820000001, 0.175174770000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.819374790000000, 0.175174800000001, 0.175082130000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.779469690000000, 0.779564420000002, 0.228673090000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.299266810000000, 0.299266810000001, 0.299266810000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.228673090000000, 0.779469680000002, 0.779564430000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.779564430000000, 0.228673080000002, 0.779469690000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.797983150000000, 0.797983150000002, 0.797983150000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.175174770000000, 0.175082160000001, 0.819374790000000 ] mass: 22.989769 - symbol: O # 16 coordinates: [ 0.347236470000000, 0.357573890000001, 0.059204440000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.656922510000000, 0.647224670000001, 0.050755360000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.936968090000000, 0.936285580000002, 0.112692300000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.444906110000000, 0.861092270000001, 0.151851410000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.554396500000000, 0.143189130000001, 0.150409730000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.150409730000000, 0.554396510000001, 0.143189120000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.849724270000000, 0.445557910000001, 0.142700230000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.639615950000000, 0.951810330000002, 0.350332270000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.357573870000000, 0.059204460000001, 0.347236470000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.949962490000000, 0.648646990000002, 0.362106130000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.059204440000000, 0.347236490000001, 0.357573870000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.142700230000000, 0.849724270000001, 0.445557910000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.861092250000000, 0.151851430000001, 0.444906110000000 ] mass: 15.999400 - 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[ 0.078220657569889, 0.045160717890441, 0.063879497225839 ] # a* - [ -0.078220657569889, 0.045160717537191, 0.063879497225839 ] # b* - [ 0.000000000000000, -0.090321435427632, 0.063879497225839 ] # c*unit_cell: lattice: - [ 12.784346630000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.392173340000000, 11.071568950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.654475120000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.082080180000000, 0.414559450000000, 0.417782730000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.248200100000000, 0.249888320000000, 0.250058570000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.750111680000000, 0.998311790000000, 0.250058570000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.001688210000000, 0.751799900000000, 0.250058570000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.332479250000000, 0.917919820000000, 0.417782730000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.585440550000000, 0.667520750000000, 0.417782730000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.748746850000000, 0.747892790000000, 0.751116070000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.914866770000000, 0.583221650000000, 0.583391900000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 9 coordinates: [ 0.416778350000000, 0.331645120000000, 0.583391900000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 10 coordinates: [ 0.668354880000000, 0.085133230000000, 0.583391900000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 11 coordinates: [ 0.999145920000000, 0.251253150000000, 0.751116070000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 12 coordinates: [ 0.252107210000000, 0.000854080000000, 0.751116070000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 13 coordinates: [ 0.415413510000000, 0.081226120000000, 0.084449400000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 14 coordinates: [ 0.581533440000000, 0.916554990000000, 0.916725230000000 ] mass: 26.981539 reduced_to: 2 - 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