# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a229ed8e-b09c-4ec1-ad4f-e5ccfa039b13/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(GaN2)2 / C2/c (15) / materials id 571162](https://mdr.nims.go.jp/datasets/fc64dbc9-10a8-47f7-823b-6555ed71ee50) ## 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: - [ 5.284529230000000, -4.144777625000000, 0.003920130000000 ] # a - [ 5.284529230000000, 4.144777625000000, 0.003920130000000 ] # b - [ -0.102935820000000, 0.000000000000000, 5.528076830000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.251003420000000, 0.981367780000000, 0.545517560000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.981367780000000, 0.251003420000000, 0.045517560000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.398317570000000, 0.601682430000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.748996580000000, 0.018632220000000, 0.454482440000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.601682430000000, 0.398317570000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.018632220000000, 0.748996580000000, 0.954482440000000 ] mass: 40.078000 - symbol: Ga # 7 coordinates: [ 0.583424840000000, 0.822089400000000, 0.904102150000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.822089400000000, 0.583424840000000, 0.404102150000000 ] mass: 69.723000 - symbol: Ga # 9 coordinates: [ 0.177910600000000, 0.416575160000000, 0.595897850000000 ] mass: 69.723000 - symbol: Ga # 10 coordinates: [ 0.416575160000000, 0.177910600000000, 0.095897850000000 ] mass: 69.723000 - symbol: N # 11 coordinates: [ 0.425194040000000, 0.260402640000000, 0.434420830000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.942867440000000, 0.291163660000000, 0.518023360000000 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.260402640000000, 0.425194040000000, 0.934420830000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.574805960000000, 0.739597360000000, 0.565579170000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.708836340000000, 0.057132560000000, 0.981976640000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.739597360000000, 0.574805960000000, 0.065579170000000 ] mass: 14.006700 - symbol: N # 17 coordinates: [ 0.291163660000000, 0.942867440000000, 0.018023360000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.057132560000000, 0.708836340000000, 0.481976640000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.094614500527132, -0.120633733637278, 0.001761773849234 ] # a* - [ 0.094614500527132, 0.120633733637278, 0.001761773849234 ] # b* - [ -0.000134188128478, -0.000000000000000, 0.180892237569528 ] # c*unit_cell: lattice: - [ 10.569058460000001, 0.000000000000000, 0.007840260000000 ] # a - [ 0.000000000000000, 8.289555249999999, 0.000000000000000 ] # b - [ -0.102935820000000, 0.000000000000000, 5.528076830000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.616185600000000, 0.365182180000000, 0.545517560000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.616185600000000, 0.634817820000000, 0.045517560000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.101682430000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.383814400000000, 0.634817820000000, 0.454482440000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.500000000000000, 0.898317570000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 5 - 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