# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dcf722e3-152f-40c9-83a0-9a9eb221e704/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 As3Ir / Im-3 (204) / materials id 540912](https://mdr.nims.go.jp/datasets/4f1908be-fb8d-498c-8e25-ee3521ed19f3) ## 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: "Im-3" number: 204 Hall_symbol: "-I 2 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: - [ -4.240385385000000, 4.240385385000000, 4.240385385000000 ] # a - [ 4.240385385000000, -4.240385385000000, 4.240385385000000 ] # b - [ 4.240385385000000, 4.240385385000000, -4.240385385000000 ] # c points: - symbol: Ir # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 192.217000 - symbol: Ir # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 192.217000 - symbol: Ir # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 192.217000 - symbol: Ir # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 192.217000 - symbol: As # 5 coordinates: [ 0.347676730000000, 0.853877420000000, 0.201554150000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.798445850000000, 0.652323270000000, 0.146122580000000 ] mass: 74.921600 - symbol: As # 7 coordinates: [ 0.853877420000000, 0.506200690000000, 0.652323270000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.506200690000000, 0.652323270000000, 0.853877420000000 ] mass: 74.921600 - symbol: As # 9 coordinates: [ 0.146122580000000, 0.493799310000000, 0.347676730000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.201554150000000, 0.347676730000000, 0.853877420000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.853877420000000, 0.201554150000000, 0.347676730000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.146122580000000, 0.798445850000000, 0.652323270000000 ] mass: 74.921600 - symbol: As # 13 coordinates: [ 0.493799310000000, 0.347676730000000, 0.146122580000000 ] mass: 74.921600 - symbol: As # 14 coordinates: [ 0.652323270000000, 0.853877420000000, 0.506200690000000 ] mass: 74.921600 - symbol: As # 15 coordinates: [ 0.347676730000000, 0.146122580000000, 0.493799310000000 ] mass: 74.921600 - symbol: As # 16 coordinates: [ 0.652323270000000, 0.146122580000000, 0.798445850000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.117913810798591, 0.117913810798591 ] # a* - [ 0.117913810798591, 0.000000000000000, 0.117913810798591 ] # b* - [ 0.117913810798591, 0.117913810798591, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.480770769999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.480770769999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.480770769999999 ] # c points: - symbol: Ir # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 2 - symbol: Ir # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 3 - symbol: Ir # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 4 - symbol: Ir # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 2 - symbol: Ir # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 3 - symbol: Ir # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 4 - symbol: As # 9 coordinates: [ 0.353877420000000, 0.847676730000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.000000000000000, 0.146122580000000, 0.652323270000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.152323270000000, 0.500000000000000, 0.353877420000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.500000000000000, 0.353877420000000, 0.152323270000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.347676730000000, 0.000000000000000, 0.146122580000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.500000000000000, 0.353877420000000, 0.847676730000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.847676730000000, 0.500000000000000, 0.353877420000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.652323270000000, 0.000000000000000, 0.146122580000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.000000000000000, 0.146122580000000, 0.347676730000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.353877420000000, 0.152323270000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 19 coordinates: [ 0.146122580000000, 0.347676730000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.146122580000000, 0.652323270000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 20 - symbol: As # 21 coordinates: [ 0.853877420000000, 0.347676730000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 22 coordinates: [ 0.500000000000000, 0.646122580000000, 0.152323270000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 23 coordinates: [ 0.652323270000000, 0.000000000000000, 0.853877420000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 24 coordinates: [ 0.000000000000000, 0.853877420000000, 0.652323270000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 25 coordinates: [ 0.847676730000000, 0.500000000000000, 0.646122580000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 26 coordinates: [ 0.000000000000000, 0.853877420000000, 0.347676730000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 27 coordinates: [ 0.347676730000000, 0.000000000000000, 0.853877420000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 28 coordinates: [ 0.152323270000000, 0.500000000000000, 0.646122580000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 29 coordinates: [ 0.500000000000000, 0.646122580000000, 0.847676730000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 30 coordinates: [ 0.853877420000000, 0.652323270000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 31 coordinates: [ 0.646122580000000, 0.847676730000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 32 coordinates: [ 0.646122580000000, 0.152323270000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 20supercell: lattice: - [ 8.480770769999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.480770769999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.480770769999999 ] # c points: - symbol: Ir # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 2 - symbol: Ir # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 3 - symbol: Ir # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 4 - symbol: Ir # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 2 - symbol: Ir # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 3 - symbol: Ir # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 4 - symbol: As # 9 coordinates: [ 0.353877420000000, 0.847676730000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.000000000000000, 0.146122580000000, 0.652323270000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.152323270000000, 0.500000000000000, 0.353877420000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.500000000000000, 0.353877420000000, 0.152323270000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.347676730000000, 0.000000000000000, 0.146122580000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.500000000000000, 0.353877420000000, 0.847676730000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.847676730000000, 0.500000000000000, 0.353877420000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.652323270000000, 0.000000000000000, 0.146122580000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.000000000000000, 0.146122580000000, 0.347676730000000 ] mass: 74.921600 reduced_to: 17 - 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