# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6c754735-2ee2-450f-98b1-0ae70b409d85/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 Yb3DySb3 / P2_13 (198) / materials id 675142](https://mdr.nims.go.jp/datasets/25e7ed09-065d-4b8a-a332-6fd9551458c9) ## 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: "P2_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.216573179999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.216573179999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.216573179999999 ] # c points: - symbol: Yb # 1 coordinates: [ 0.323337370000000, 0.176662630000000, 0.823337370000000 ] mass: 173.054000 - symbol: Yb # 2 coordinates: [ 0.930566390000000, 0.930566390000000, 0.930566390000000 ] mass: 173.054000 - symbol: Yb # 3 coordinates: [ 0.672498740000000, 0.327501260000000, 0.827501260000000 ] mass: 173.054000 - symbol: Yb # 4 coordinates: [ 0.823337370000000, 0.323337370000000, 0.176662630000000 ] mass: 173.054000 - symbol: Yb # 5 coordinates: [ 0.172498740000000, 0.172498740000000, 0.172498740000000 ] mass: 173.054000 - symbol: Yb # 6 coordinates: [ 0.827501260000000, 0.672498740000000, 0.327501260000000 ] mass: 173.054000 - symbol: Yb # 7 coordinates: [ 0.430566390000000, 0.569433610000000, 0.069433610000000 ] mass: 173.054000 - symbol: Yb # 8 coordinates: [ 0.176662630000000, 0.823337370000000, 0.323337370000000 ] mass: 173.054000 - symbol: Yb # 9 coordinates: [ 0.327501260000000, 0.827501260000000, 0.672498740000000 ] mass: 173.054000 - symbol: Yb # 10 coordinates: [ 0.676662630000000, 0.676662630000000, 0.676662630000000 ] mass: 173.054000 - symbol: Yb # 11 coordinates: [ 0.069433610000000, 0.430566390000000, 0.569433610000000 ] mass: 173.054000 - symbol: Yb # 12 coordinates: [ 0.569433610000000, 0.069433610000000, 0.430566390000000 ] mass: 173.054000 - symbol: Dy # 13 coordinates: [ 0.571812570000000, 0.928187430000000, 0.071812570000000 ] mass: 162.500000 - symbol: Dy # 14 coordinates: [ 0.071812570000000, 0.571812570000000, 0.928187430000000 ] mass: 162.500000 - symbol: Dy # 15 coordinates: [ 0.428187430000000, 0.428187430000000, 0.428187430000000 ] mass: 162.500000 - symbol: Dy # 16 coordinates: [ 0.928187430000000, 0.071812570000000, 0.571812570000000 ] mass: 162.500000 - symbol: Sb # 17 coordinates: [ 0.370198790000000, 0.500903440000000, 0.745473890000000 ] mass: 121.760000 - symbol: Sb # 18 coordinates: [ 0.999096560000000, 0.254526110000000, 0.870198790000000 ] mass: 121.760000 - symbol: Sb # 19 coordinates: [ 0.754526110000000, 0.629801210000000, 0.000903440000000 ] mass: 121.760000 - symbol: Sb # 20 coordinates: [ 0.129801210000000, 0.499096560000000, 0.245473890000000 ] mass: 121.760000 - symbol: Sb # 21 coordinates: [ 0.499096560000000, 0.245473890000000, 0.129801210000000 ] mass: 121.760000 - symbol: Sb # 22 coordinates: [ 0.254526110000000, 0.870198790000000, 0.999096560000000 ] mass: 121.760000 - symbol: Sb # 23 coordinates: [ 0.870198790000000, 0.999096560000000, 0.254526110000000 ] mass: 121.760000 - symbol: Sb # 24 coordinates: [ 0.500903440000000, 0.745473890000000, 0.370198790000000 ] mass: 121.760000 - symbol: Sb # 25 coordinates: [ 0.245473890000000, 0.129801210000000, 0.499096560000000 ] mass: 121.760000 - symbol: Sb # 26 coordinates: [ 0.629801210000000, 0.000903440000000, 0.754526110000000 ] mass: 121.760000 - symbol: Sb # 27 coordinates: [ 0.000903440000000, 0.754526110000000, 0.629801210000000 ] mass: 121.760000 - symbol: Sb # 28 coordinates: [ 0.745473890000000, 0.370198790000000, 0.500903440000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.108500196382100, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.108500196382100, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.108500196382100 ] # c*unit_cell: lattice: - [ 9.216573179999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.216573179999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.216573179999999 ] # c points: - symbol: Yb # 1 coordinates: [ 0.323337370000000, 0.176662630000000, 0.823337370000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 2 coordinates: [ 0.930566390000000, 0.930566390000000, 0.930566390000000 ] mass: 173.054000 reduced_to: 2 - symbol: Yb # 3 coordinates: [ 0.672498740000000, 0.327501260000000, 0.827501260000000 ] mass: 173.054000 reduced_to: 3 - symbol: Yb # 4 coordinates: [ 0.823337370000000, 0.323337370000000, 0.176662630000000 ] mass: 173.054000 reduced_to: 4 - symbol: Yb # 5 coordinates: [ 0.172498740000000, 0.172498740000000, 0.172498740000000 ] mass: 173.054000 reduced_to: 5 - symbol: Yb # 6 coordinates: [ 0.827501260000000, 0.672498740000000, 0.327501260000000 ] mass: 173.054000 reduced_to: 6 - symbol: Yb # 7 coordinates: [ 0.430566390000000, 0.569433610000000, 0.069433610000000 ] mass: 173.054000 reduced_to: 7 - symbol: Yb # 8 coordinates: [ 0.176662630000000, 0.823337370000000, 0.323337370000000 ] mass: 173.054000 reduced_to: 8 - symbol: Yb # 9 coordinates: [ 0.327501260000000, 0.827501260000000, 0.672498740000000 ] mass: 173.054000 reduced_to: 9 - symbol: Yb # 10 coordinates: [ 0.676662630000000, 0.676662630000000, 0.676662630000000 ] mass: 173.054000 reduced_to: 10 - symbol: Yb # 11 coordinates: [ 0.069433610000000, 0.430566390000000, 0.569433610000000 ] mass: 173.054000 reduced_to: 11 - symbol: Yb # 12 coordinates: [ 0.569433610000000, 0.069433610000000, 0.430566390000000 ] mass: 173.054000 reduced_to: 12 - symbol: Dy # 13 coordinates: [ 0.571812570000000, 0.928187430000000, 0.071812570000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 14 coordinates: [ 0.071812570000000, 0.571812570000000, 0.928187430000000 ] mass: 162.500000 reduced_to: 14 - symbol: Dy # 15 coordinates: [ 0.428187430000000, 0.428187430000000, 0.428187430000000 ] mass: 162.500000 reduced_to: 15 - symbol: Dy # 16 coordinates: [ 0.928187430000000, 0.071812570000000, 0.571812570000000 ] mass: 162.500000 reduced_to: 16 - symbol: Sb # 17 coordinates: [ 0.370198790000000, 0.500903440000000, 0.745473890000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 18 coordinates: [ 0.999096560000000, 0.254526110000000, 0.870198790000000 ] mass: 121.760000 reduced_to: 18 - symbol: Sb # 19 coordinates: [ 0.754526110000000, 0.629801210000000, 0.000903440000000 ] mass: 121.760000 reduced_to: 19 - symbol: Sb # 20 coordinates: [ 0.129801210000000, 0.499096560000000, 0.245473890000000 ] mass: 121.760000 reduced_to: 20 - symbol: Sb # 21 coordinates: [ 0.499096560000000, 0.245473890000000, 0.129801210000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 22 coordinates: [ 0.254526110000000, 0.870198790000000, 0.999096560000000 ] mass: 121.760000 reduced_to: 22 - symbol: Sb # 23 coordinates: [ 0.870198790000000, 0.999096560000000, 0.254526110000000 ] mass: 121.760000 reduced_to: 23 - symbol: Sb # 24 coordinates: [ 0.500903440000000, 0.745473890000000, 0.370198790000000 ] mass: 121.760000 reduced_to: 24 - symbol: Sb # 25 coordinates: [ 0.245473890000000, 0.129801210000000, 0.499096560000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.629801210000000, 0.000903440000000, 0.754526110000000 ] mass: 121.760000 reduced_to: 26 - symbol: Sb # 27 coordinates: [ 0.000903440000000, 0.754526110000000, 0.629801210000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 28 coordinates: [ 0.745473890000000, 0.370198790000000, 0.500903440000000 ] mass: 121.760000 reduced_to: 28supercell: lattice: - [ 9.216573179999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.216573179999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.216573179999999 ] # c points: - symbol: Yb # 1 coordinates: [ 0.323337370000000, 0.176662630000000, 0.823337370000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 2 coordinates: [ 0.930566390000000, 0.930566390000000, 0.930566390000000 ] mass: 173.054000 reduced_to: 2 - symbol: Yb # 3 coordinates: [ 0.672498740000000, 0.327501260000000, 0.827501260000000 ] mass: 173.054000 reduced_to: 3 - symbol: Yb # 4 coordinates: [ 0.823337370000000, 0.323337370000000, 0.176662630000000 ] mass: 173.054000 reduced_to: 4 - symbol: Yb # 5 coordinates: [ 0.172498740000000, 0.172498740000000, 0.172498740000000 ] mass: 173.054000 reduced_to: 5 - symbol: Yb # 6 coordinates: [ 0.827501260000000, 0.672498740000000, 0.327501260000000 ] mass: 173.054000 reduced_to: 6 - symbol: Yb # 7 coordinates: [ 0.430566390000000, 0.569433610000000, 0.069433610000000 ] mass: 173.054000 reduced_to: 7 - symbol: Yb # 8 coordinates: [ 0.176662630000000, 0.823337370000000, 0.323337370000000 ] mass: 173.054000 reduced_to: 8 - symbol: Yb # 9 coordinates: [ 0.327501260000000, 0.827501260000000, 0.672498740000000 ] mass: 173.054000 reduced_to: 9 - symbol: Yb # 10 coordinates: [ 0.676662630000000, 0.676662630000000, 0.676662630000000 ] mass: 173.054000 reduced_to: 10 - symbol: Yb # 11 coordinates: [ 0.069433610000000, 0.430566390000000, 0.569433610000000 ] mass: 173.054000 reduced_to: 11 - symbol: Yb # 12 coordinates: [ 0.569433610000000, 0.069433610000000, 0.430566390000000 ] mass: 173.054000 reduced_to: 12 - symbol: Dy # 13 coordinates: [ 0.571812570000000, 0.928187430000000, 0.071812570000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 14 coordinates: [ 0.071812570000000, 0.571812570000000, 0.928187430000000 ] mass: 162.500000 reduced_to: 14 - symbol: Dy # 15 coordinates: [ 0.428187430000000, 0.428187430000000, 0.428187430000000 ] mass: 162.500000 reduced_to: 15 - symbol: Dy # 16 coordinates: [ 0.928187430000000, 0.071812570000000, 0.571812570000000 ] mass: 162.500000 reduced_to: 16 - symbol: Sb # 17 coordinates: [ 0.370198790000000, 0.500903440000000, 0.745473890000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 18 coordinates: [ 0.999096560000000, 0.254526110000000, 0.870198790000000 ] mass: 121.760000 reduced_to: 18 - symbol: Sb # 19 coordinates: [ 0.754526110000000, 0.629801210000000, 0.000903440000000 ] mass: 121.760000 reduced_to: 19 - symbol: Sb # 20 coordinates: [ 0.129801210000000, 0.499096560000000, 0.245473890000000 ] mass: 121.760000 reduced_to: 20 - symbol: Sb # 21 coordinates: [ 0.499096560000000, 0.245473890000000, 0.129801210000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 22 coordinates: [ 0.254526110000000, 0.870198790000000, 0.999096560000000 ] mass: 121.760000 reduced_to: 22 - symbol: Sb # 23 coordinates: [ 0.870198790000000, 0.999096560000000, 0.254526110000000 ] mass: 121.760000 reduced_to: 23 - symbol: Sb # 24 coordinates: [ 0.500903440000000, 0.745473890000000, 0.370198790000000 ] mass: 121.760000 reduced_to: 24 - symbol: Sb # 25 coordinates: [ 0.245473890000000, 0.129801210000000, 0.499096560000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.629801210000000, 0.000903440000000, 0.754526110000000 ] mass: 121.760000 reduced_to: 26 - symbol: Sb # 27 coordinates: [ 0.000903440000000, 0.754526110000000, 0.629801210000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 28 coordinates: [ 0.745473890000000, 0.370198790000000, 0.500903440000000 ] mass: 121.760000 reduced_to: 28born_effective_charge:- # 1 (Yb) - [ 3.256405100000000, -0.229265970000000, 0.870258110000000 ] - [ -0.870258110000000, 3.256405100000000, -0.229265970000000 ] - [ 0.229265970000000, -0.870258110000000, 3.256405100000000 ]- # 2 (Yb) - [ 4.028347370000000, 0.689291870000000, 0.223821580000000 ] - [ 0.223821580000000, 4.028347370000000, 0.689291870000000 ] - [ 0.689291870000000, 0.223821580000000, 4.028347370000000 ]- # 3 (Yb) - [ 3.341721520000000, -0.189386380000000, -0.346623050000000 ] - [ -0.346623050000000, 3.341721520000000, 0.189386380000000 ] - [ -0.189386380000000, 0.346623050000000, 3.341721520000000 ]- # 4 (Yb) - [ 3.256405100000000, 0.229265970000000, -0.870258110000000 ] - [ 0.870258110000000, 3.256405100000000, -0.229265970000000 ] - [ -0.229265970000000, -0.870258110000000, 3.256405100000000 ]- # 5 (Yb) - [ 3.341721520000000, 0.189386380000000, 0.346623050000000 ] - [ 0.346623050000000, 3.341721520000000, 0.189386380000000 ] - [ 0.189386380000000, 0.346623050000000, 3.341721520000000 ]- # 6 (Yb) - [ 3.341721520000000, -0.189386380000000, 0.346623050000000 ] - [ -0.346623050000000, 3.341721520000000, -0.189386380000000 ] - [ 0.189386380000000, -0.346623050000000, 3.341721520000000 ]- # 7 (Yb) - [ 4.028347370000000, -0.689291870000000, -0.223821580000000 ] - [ -0.223821580000000, 4.028347370000000, 0.689291870000000 ] - [ -0.689291870000000, 0.223821580000000, 4.028347370000000 ]- # 8 (Yb) - [ 3.256405100000000, -0.229265970000000, -0.870258110000000 ] - [ -0.870258110000000, 3.256405100000000, 0.229265970000000 ] - [ -0.229265970000000, 0.870258110000000, 3.256405100000000 ]- # 9 (Yb) - [ 3.341721520000000, 0.189386380000000, -0.346623050000000 ] - [ 0.346623050000000, 3.341721520000000, -0.189386380000000 ] - [ -0.189386380000000, -0.346623050000000, 3.341721520000000 ]- # 10 (Yb) - [ 3.256405100000000, 0.229265970000000, 0.870258110000000 ] - [ 0.870258110000000, 3.256405100000000, 0.229265970000000 ] - [ 0.229265970000000, 0.870258110000000, 3.256405100000000 ]- # 11 (Yb) - [ 4.028347370000000, -0.689291870000000, 0.223821580000000 ] - [ -0.223821580000000, 4.028347370000000, -0.689291870000000 ] - [ 0.689291870000000, -0.223821580000000, 4.028347370000000 ]- # 12 (Yb) - [ 4.028347370000000, 0.689291870000000, -0.223821580000000 ] - [ 0.223821580000000, 4.028347370000000, -0.689291870000000 ] - [ -0.689291870000000, -0.223821580000000, 4.028347370000000 ]- # 13 (Dy) - [ 6.673375700000000, -1.247665730000000, 0.013076300000000 ] - [ -0.013076300000000, 6.673375700000000, -1.247665730000000 ] - [ 1.247665730000000, -0.013076300000000, 6.673375700000000 ]- # 14 (Dy) - [ 6.673375700000000, 1.247665730000000, -0.013076300000000 ] - [ 0.013076300000000, 6.673375700000000, -1.247665730000000 ] - [ -1.247665730000000, -0.013076300000000, 6.673375700000000 ]- # 15 (Dy) - [ 6.673375700000000, 1.247665730000000, 0.013076300000000 ] - [ 0.013076300000000, 6.673375700000000, 1.247665730000000 ] - [ 1.247665730000000, 0.013076300000000, 6.673375700000000 ]- # 16 (Dy) - [ 6.673375700000000, -1.247665730000000, -0.013076300000000 ] - [ -0.013076300000000, 6.673375700000000, 1.247665730000000 ] - [ -1.247665730000000, 0.013076300000000, 6.673375700000000 ]- # 17 (Sb) - [ -5.845950560000000, 0.144217150000000, 0.531139100000000 ] - [ 0.347047990000000, -5.178200330000000, -1.496952300000000 ] - [ 0.266558810000000, 0.561316540000000, -6.275698790000000 ]- # 18 (Sb) - [ -5.178200330000000, -1.496952300000000, -0.347047990000000 ] - [ 0.561316540000000, -6.275698790000000, -0.266558810000000 ] - [ -0.144217150000000, -0.531139100000000, -5.845950560000000 ]- # 19 (Sb) - [ -6.275698790000000, 0.266558810000000, -0.561316540000000 ] - [ 0.531139100000000, -5.845950560000000, -0.144217150000000 ] - [ 1.496952300000000, -0.347047990000000, -5.178200330000000 ]- # 20 (Sb) - [ -5.845950560000000, 0.144217150000000, -0.531139100000000 ] - [ 0.347047990000000, -5.178200330000000, 1.496952300000000 ] - [ -0.266558810000000, -0.561316540000000, -6.275698790000000 ]- # 21 (Sb) - [ -5.178200330000000, 1.496952300000000, 0.347047990000000 ] - [ -0.561316540000000, -6.275698790000000, -0.266558810000000 ] - [ 0.144217150000000, -0.531139100000000, -5.845950560000000 ]- # 22 (Sb) - [ -6.275698790000000, -0.266558810000000, 0.561316540000000 ] - [ -0.531139100000000, -5.845950560000000, -0.144217150000000 ] - [ -1.496952300000000, -0.347047990000000, -5.178200330000000 ]- # 23 (Sb) - [ -5.845950560000000, -0.144217150000000, -0.531139100000000 ] - [ -0.347047990000000, -5.178200330000000, -1.496952300000000 ] - [ -0.266558810000000, 0.561316540000000, -6.275698790000000 ]- # 24 (Sb) - [ -5.178200330000000, -1.496952300000000, 0.347047990000000 ] - [ 0.561316540000000, -6.275698790000000, 0.266558810000000 ] - [ 0.144217150000000, 0.531139100000000, -5.845950560000000 ]- # 25 (Sb) - [ -6.275698790000000, -0.266558810000000, -0.561316540000000 ] - [ -0.531139100000000, -5.845950560000000, 0.144217150000000 ] - [ 1.496952300000000, 0.347047990000000, -5.178200330000000 ]- # 26 (Sb) - [ -5.845950560000000, -0.144217150000000, 0.531139100000000 ] - [ -0.347047990000000, -5.178200330000000, 1.496952300000000 ] - [ 0.266558810000000, -0.561316540000000, -6.275698790000000 ]- # 27 (Sb) - [ -5.178200330000000, 1.496952300000000, -0.347047990000000 ] - [ -0.561316540000000, -6.275698790000000, 0.266558810000000 ] - [ -0.144217150000000, 0.531139100000000, -5.845950560000000 ]- # 28 (Sb) - [ -6.275698790000000, 0.266558810000000, 0.561316540000000 ] - [ 0.531139100000000, -5.845950560000000, 0.144217150000000 ] - [ -1.496952300000000, 0.347047990000000, -5.178200330000000 ]dielectric_constant: - [ 35.755702569999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 35.755702569999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 35.755702569999997 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0412716900000000, -0.0011481300000000, 0.0010006600000000 ] - [ 0.0017528700000000, 0.0012507800000000, -0.0002706900000000 ] - [ 0.0096929400000000, 0.0041744200000000, 0.0000751300000000 ] - [ 0.0009414900000000, -0.0000804500000000, -0.0004666100000000 ] - [ -0.0001259000000000, 0.0001855200000000, -0.0041885300000000 ] - [ 0.0000716000000000, -0.0000822800000000, 0.0000942500000000 ] - [ -0.0000523800000000, 0.0004975800000000, 0.0001165900000000 ] - [ 0.0001027200000000, 0.0001612300000000, -0.0000794400000000 ] - [ -0.0015225700000000, -0.0001869900000000, 0.0000472200000000 ] - [ 0.0002030500000000, -0.0004658400000000, -0.0001594500000000 ] - [ 0.0004421200000000, -0.0015642800000000, 0.0015334600000000 ] - [ 0.0001040700000000, -0.0001475300000000, -0.0010733900000000 ] - [ 0.0005689500000000, -0.0032057000000000, 0.0026120800000000 ] - [ -0.0000921200000000, -0.0023097900000000, -0.0002375800000000 ] - [ -0.0002976500000000, 0.0000426800000000, 0.0000217500000000 ] - [ 0.0027826000000000, 0.0009582000000000, 0.0012916000000000 ] - [ 0.0013824900000000, 0.0032435300000000, -0.0010308400000000 ] - [ 0.0175030600000000, -0.0036389000000000, -0.0036947800000000 ] - [ -0.0009693100000000, 0.0008789500000000, -0.0001094300000000 ] - [ 0.0000809200000000, 0.0004310700000000, 0.0002920200000000 ] - 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