# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/773115e0-b4f6-4fc4-80bf-56267d048585/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 Ca(BeN)2 / I4/mcm (140) / materials id 11918](https://mdr.nims.go.jp/datasets/a11cda8f-7584-41b4-8f6e-ee22751a3fea) ## 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: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.769942935000000, 2.769942935000000, 3.361859440000000 ] # a - [ 2.769942935000000, -2.769942935000000, 3.361859440000000 ] # b - [ 2.769942935000000, 2.769942935000000, -3.361859440000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.625734060000000, 0.874265940000000, 0.500000000000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.874265940000000, 0.374265940000000, 0.248531880000000 ] mass: 9.012182 - symbol: Be # 3 coordinates: [ 0.374265940000000, 0.125734060000000, 0.500000000000000 ] mass: 9.012182 - symbol: Be # 4 coordinates: [ 0.125734060000000, 0.625734060000000, 0.751468120000000 ] mass: 9.012182 - symbol: N # 5 coordinates: [ 0.330232780000000, 0.830232780000000, 0.160465560000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.169767220000000, 0.330232780000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.830232780000000, 0.669767220000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.669767220000000, 0.169767220000000, 0.839534440000000 ] mass: 14.006700 - symbol: Ca # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.180509133846109, 0.148727217459157 ] # a* - [ 0.180509133846109, 0.000000000000000, 0.148727217459157 ] # b* - [ 0.180509133846109, 0.180509133846109, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.539885870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.539885870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.723718880000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.874265940000000, 0.625734060000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.374265940000000, 0.874265940000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.625734060000000, 0.874265940000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.125734060000000, 0.625734060000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 4 - symbol: Be # 5 coordinates: [ 0.374265940000000, 0.125734060000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 6 coordinates: [ 0.874265940000000, 0.374265940000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 7 coordinates: [ 0.125734060000000, 0.374265940000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 8 coordinates: [ 0.625734060000000, 0.125734060000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 4 - symbol: N # 9 coordinates: [ 0.830232780000000, 0.330232780000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.830232780000000, 0.669767220000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.669767220000000, 0.830232780000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.669767220000000, 0.169767220000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.330232780000000, 0.830232780000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 14 coordinates: [ 0.330232780000000, 0.169767220000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 15 coordinates: [ 0.169767220000000, 0.330232780000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 16 coordinates: [ 0.169767220000000, 0.669767220000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 12 - symbol: Ca # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 18supercell: lattice: - [ 11.079771740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.079771740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.723718880000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.437132970000000, 0.312867030000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.937132970000000, 0.312867030000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.437132970000000, 0.812867030000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.937132970000000, 0.812867030000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.187132970000000, 0.437132970000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.687132970000000, 0.437132970000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 7 coordinates: [ 0.187132970000000, 0.937132970000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 8 coordinates: [ 0.687132970000000, 0.937132970000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 5 - 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symbol: N # 63 coordinates: [ 0.084883610000000, 0.834883610000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 64 coordinates: [ 0.584883610000000, 0.834883610000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 45 - symbol: Ca # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 69born_effective_charge:- # 1 (Be) - 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