# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/56195dc5-3a6b-4fcd-9796-73ef08e01309/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 NaSr4(BN2)3 / Im-3m (229) / materials id 10811](https://mdr.nims.go.jp/datasets/0a8e33c9-1e6b-4684-b573-c37b2b62ea84) ## 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: "Im-3m" number: 229 Hall_symbol: "-I 4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.748295260000000, 3.748295260000000, 3.748295260000000 ] # a - [ 3.748295260000000, -3.748295260000000, 3.748295260000000 ] # b - [ 3.748295260000000, 3.748295260000000, -3.748295260000000 ] # c points: - symbol: B # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 - symbol: B # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 - symbol: N # 4 coordinates: [ 0.000000000000000, 0.320472410000000, 0.320472410000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.000000000000000, 0.679527590000000, 0.679527590000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.320472410000000, 0.000000000000000, 0.320472410000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.679527590000000, 0.000000000000000, 0.679527590000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.679527590000000, 0.679527590000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.320472410000000, 0.320472410000000, 0.000000000000000 ] mass: 14.006700 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Sr # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.133393973878141, 0.133393973878141 ] # a* - [ 0.133393973878141, 0.000000000000000, 0.133393973878141 ] # b* - [ 0.133393973878141, 0.133393973878141, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.496590520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.496590520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.496590520000000 ] # c points: - symbol: B # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: N # 7 coordinates: [ 0.320472410000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.679527590000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.000000000000000, 0.320472410000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.000000000000000, 0.679527590000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.679527590000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.320472410000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.820472410000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 14 coordinates: [ 0.179527590000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 15 coordinates: [ 0.500000000000000, 0.820472410000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 16 coordinates: [ 0.500000000000000, 0.179527590000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.179527590000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.820472410000000 ] mass: 14.006700 reduced_to: 12 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Sr # 21 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 23 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 24 - symbol: Sr # 25 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 26 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 27 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 28 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 24supercell: lattice: - [ 7.496590520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.496590520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.496590520000000 ] # c points: - symbol: B # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: N # 7 coordinates: [ 0.320472410000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.679527590000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.000000000000000, 0.320472410000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.000000000000000, 0.679527590000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.679527590000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.320472410000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.820472410000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 14 coordinates: [ 0.179527590000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 15 coordinates: [ 0.500000000000000, 0.820472410000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 16 coordinates: [ 0.500000000000000, 0.179527590000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.179527590000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.820472410000000 ] mass: 14.006700 reduced_to: 12 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Sr # 21 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 23 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 23 - 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