# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/304ed9a2-15ab-4cb5-a8fb-0d1f84114807/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 Ca3(AlN2)2 / C2/c (15) / materials id 570258](https://mdr.nims.go.jp/datasets/bc2b6f2a-50d6-436b-8ab7-aa3672b5aafd) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.251590960000000, -4.105028500000000, 0.003766455000000 ] # a - [ 5.251590960000000, 4.105028500000000, 0.003766455000000 ] # b - [ -0.190402810000000, 0.000000000000000, 5.471784110000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.978116520000000, 0.252899120000000, 0.545957070000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.021883480000000, 0.747100880000000, 0.454042930000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.398554180000000, 0.601445820000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.601445820000000, 0.398554180000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.252899120000000, 0.978116520000000, 0.045957070000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.747100880000000, 0.021883480000000, 0.954042930000000 ] mass: 40.078000 - symbol: Al # 7 coordinates: [ 0.823240710000000, 0.585255510000000, 0.910647930000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.176759290000000, 0.414744490000000, 0.089352070000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.414744490000000, 0.176759290000000, 0.589352070000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.585255510000000, 0.823240710000000, 0.410647930000000 ] mass: 26.981539 - symbol: N # 11 coordinates: [ 0.941304070000000, 0.301071610000000, 0.019646420000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.586885010000000, 0.737066510000000, 0.078541480000000 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.698928390000000, 0.058695930000000, 0.480353580000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.737066510000000, 0.586885010000000, 0.578541480000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.301071610000000, 0.941304070000000, 0.519646420000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.262933490000000, 0.413114990000000, 0.421458520000000 ] mass: 14.006700 - symbol: N # 17 coordinates: [ 0.058695930000000, 0.698928390000000, 0.980353580000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.413114990000000, 0.262933490000000, 0.921458520000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.095206866984619, -0.121801834018936, 0.003312933156854 ] # a* - [ 0.095206866984619, 0.121801834018936, 0.003312933156854 ] # b* - [ -0.000131069637610, -0.000000000000000, 0.182751187523130 ] # c*unit_cell: lattice: - [ 10.503181919999999, 0.000000000000000, 0.007532910000000 ] # a - [ 0.000000000000000, 8.210057000000001, 0.000000000000000 ] # b - [ -0.190402810000000, 0.000000000000000, 5.471784110000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.115507820000000, 0.137391300000000, 0.545957070000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.884492180000000, 0.862608700000000, 0.454042930000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.601445820000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.398554180000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.115507820000000, 0.862608700000000, 0.045957070000000 ] mass: 40.078000 reduced_to: 5 - 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