# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8d577e1b-9c38-4b96-b962-00e4df23c929/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 Cs3SbO3 / P2_13 (198) / materials id 562072](https://mdr.nims.go.jp/datasets/5d8ad26a-7005-472d-8d68-bd120f62c62d) ## 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: - [ 9.114848739999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.114848739999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.114848739999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.277275780000000, 0.722724220000000, 0.222724220000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.483550090000000, 0.983550090000000, 0.516449910000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.222724220000000, 0.277275780000000, 0.722724220000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.016449910000000, 0.016449910000000, 0.016449910000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.773168620000000, 0.226831380000000, 0.726831380000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.726831380000000, 0.773168620000000, 0.226831380000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.516449910000000, 0.483550090000000, 0.983550090000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.983550090000000, 0.516449910000000, 0.483550090000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.226831380000000, 0.726831380000000, 0.773168620000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.722724220000000, 0.222724220000000, 0.277275780000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.777275780000000, 0.777275780000000, 0.777275780000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.273168620000000, 0.273168620000000, 0.273168620000000 ] mass: 132.905452 - symbol: Sb # 13 coordinates: [ 0.502823180000000, 0.502823180000000, 0.502823180000000 ] mass: 121.760000 - symbol: Sb # 14 coordinates: [ 0.997176820000000, 0.497176820000000, 0.002823180000000 ] mass: 121.760000 - symbol: Sb # 15 coordinates: [ 0.497176820000000, 0.002823180000000, 0.997176820000000 ] mass: 121.760000 - symbol: Sb # 16 coordinates: [ 0.002823180000000, 0.997176820000000, 0.497176820000000 ] mass: 121.760000 - symbol: O # 17 coordinates: [ 0.461287770000000, 0.005087010000000, 0.208944190000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.708944190000000, 0.038712230000000, 0.994912990000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.005087010000000, 0.208944190000000, 0.461287770000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.961287770000000, 0.494912990000000, 0.791055810000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.038712230000000, 0.994912990000000, 0.708944190000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.494912990000000, 0.791055810000000, 0.961287770000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.791055810000000, 0.961287770000000, 0.494912990000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.208944190000000, 0.461287770000000, 0.005087010000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.994912990000000, 0.708944190000000, 0.038712230000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.538712230000000, 0.505087010000000, 0.291055810000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.291055810000000, 0.538712230000000, 0.505087010000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.505087010000000, 0.291055810000000, 0.538712230000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.109711091047683, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.109711091047683, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.109711091047683 ] # c*unit_cell: lattice: - [ 9.114848739999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.114848739999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.114848739999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.277275780000000, 0.722724220000000, 0.222724220000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.483550090000000, 0.983550090000000, 0.516449910000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.222724220000000, 0.277275780000000, 0.722724220000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.016449910000000, 0.016449910000000, 0.016449910000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.773168620000000, 0.226831380000000, 0.726831380000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.726831380000000, 0.773168620000000, 0.226831380000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.516449910000000, 0.483550090000000, 0.983550090000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.983550090000000, 0.516449910000000, 0.483550090000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.226831380000000, 0.726831380000000, 0.773168620000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.722724220000000, 0.222724220000000, 0.277275780000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.777275780000000, 0.777275780000000, 0.777275780000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.273168620000000, 0.273168620000000, 0.273168620000000 ] mass: 132.905452 reduced_to: 12 - symbol: Sb # 13 coordinates: [ 0.502823180000000, 0.502823180000000, 0.502823180000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.997176820000000, 0.497176820000000, 0.002823180000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.497176820000000, 0.002823180000000, 0.997176820000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.002823180000000, 0.997176820000000, 0.497176820000000 ] mass: 121.760000 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.461287770000000, 0.005087010000000, 0.208944190000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.708944190000000, 0.038712230000000, 0.994912990000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.005087010000000, 0.208944190000000, 0.461287770000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.961287770000000, 0.494912990000000, 0.791055810000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.038712230000000, 0.994912990000000, 0.708944190000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.494912990000000, 0.791055810000000, 0.961287770000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.791055810000000, 0.961287770000000, 0.494912990000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.208944190000000, 0.461287770000000, 0.005087010000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.994912990000000, 0.708944190000000, 0.038712230000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.538712230000000, 0.505087010000000, 0.291055810000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.291055810000000, 0.538712230000000, 0.505087010000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.505087010000000, 0.291055810000000, 0.538712230000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 9.114848739999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.114848739999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.114848739999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.277275780000000, 0.722724220000000, 0.222724220000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.483550090000000, 0.983550090000000, 0.516449910000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.222724220000000, 0.277275780000000, 0.722724220000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.016449910000000, 0.016449910000000, 0.016449910000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.773168620000000, 0.226831380000000, 0.726831380000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.726831380000000, 0.773168620000000, 0.226831380000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.516449910000000, 0.483550090000000, 0.983550090000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.983550090000000, 0.516449910000000, 0.483550090000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.226831380000000, 0.726831380000000, 0.773168620000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.722724220000000, 0.222724220000000, 0.277275780000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.777275780000000, 0.777275780000000, 0.777275780000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.273168620000000, 0.273168620000000, 0.273168620000000 ] mass: 132.905452 reduced_to: 12 - symbol: Sb # 13 coordinates: [ 0.502823180000000, 0.502823180000000, 0.502823180000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.997176820000000, 0.497176820000000, 0.002823180000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.497176820000000, 0.002823180000000, 0.997176820000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.002823180000000, 0.997176820000000, 0.497176820000000 ] mass: 121.760000 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.461287770000000, 0.005087010000000, 0.208944190000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.708944190000000, 0.038712230000000, 0.994912990000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.005087010000000, 0.208944190000000, 0.461287770000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.961287770000000, 0.494912990000000, 0.791055810000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.038712230000000, 0.994912990000000, 0.708944190000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.494912990000000, 0.791055810000000, 0.961287770000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.791055810000000, 0.961287770000000, 0.494912990000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.208944190000000, 0.461287770000000, 0.005087010000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.994912990000000, 0.708944190000000, 0.038712230000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.538712230000000, 0.505087010000000, 0.291055810000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.291055810000000, 0.538712230000000, 0.505087010000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.505087010000000, 0.291055810000000, 0.538712230000000 ] mass: 15.999400 reduced_to: 28born_effective_charge:- # 1 (Cs) - [ 1.266043550000000, 0.124921570000000, 0.127801940000000 ] - [ 0.127801940000000, 1.266043550000000, -0.124921570000000 ] - [ 0.124921570000000, -0.127801940000000, 1.266043550000000 ]- # 2 (Cs) - [ 1.475384770000000, -0.055611200000000, -0.028909900000000 ] - [ 0.028909900000000, 1.475384770000000, 0.055611200000000 ] - [ 0.055611200000000, -0.028909900000000, 1.475384770000000 ]- # 3 (Cs) - [ 1.266043550000000, 0.124921570000000, -0.127801940000000 ] - [ 0.127801940000000, 1.266043550000000, 0.124921570000000 ] - [ -0.124921570000000, 0.127801940000000, 1.266043550000000 ]- # 4 (Cs) - [ 1.475384770000000, -0.055611200000000, 0.028909900000000 ] - [ 0.028909900000000, 1.475384770000000, -0.055611200000000 ] - [ -0.055611200000000, 0.028909900000000, 1.475384770000000 ]- # 5 (Cs) - [ 1.310669600000000, 0.015177460000000, -0.012815930000000 ] - [ -0.012815930000000, 1.310669600000000, -0.015177460000000 ] - [ 0.015177460000000, 0.012815930000000, 1.310669600000000 ]- # 6 (Cs) - [ 1.310669600000000, 0.015177460000000, 0.012815930000000 ] - [ -0.012815930000000, 1.310669600000000, 0.015177460000000 ] - [ -0.015177460000000, -0.012815930000000, 1.310669600000000 ]- # 7 (Cs) - [ 1.475384770000000, 0.055611200000000, -0.028909900000000 ] - [ -0.028909900000000, 1.475384770000000, -0.055611200000000 ] - [ 0.055611200000000, 0.028909900000000, 1.475384770000000 ]- # 8 (Cs) - [ 1.475384770000000, 0.055611200000000, 0.028909900000000 ] - [ -0.028909900000000, 1.475384770000000, 0.055611200000000 ] - [ -0.055611200000000, -0.028909900000000, 1.475384770000000 ]- # 9 (Cs) - [ 1.310669600000000, -0.015177460000000, -0.012815930000000 ] - [ 0.012815930000000, 1.310669600000000, 0.015177460000000 ] - [ 0.015177460000000, -0.012815930000000, 1.310669600000000 ]- # 10 (Cs) - [ 1.266043550000000, -0.124921570000000, 0.127801940000000 ] - [ -0.127801940000000, 1.266043550000000, 0.124921570000000 ] - [ 0.124921570000000, 0.127801940000000, 1.266043550000000 ]- # 11 (Cs) - [ 1.266043550000000, -0.124921570000000, -0.127801940000000 ] - [ -0.127801940000000, 1.266043550000000, -0.124921570000000 ] - [ -0.124921570000000, -0.127801940000000, 1.266043550000000 ]- # 12 (Cs) - [ 1.310669600000000, -0.015177460000000, 0.012815930000000 ] - [ 0.012815930000000, 1.310669600000000, -0.015177460000000 ] - [ -0.015177460000000, 0.012815930000000, 1.310669600000000 ]- # 13 (Sb) - [ 1.721294500000000, -0.252499510000000, -0.193059330000000 ] - [ -0.193059330000000, 1.721294500000000, -0.252499510000000 ] - [ -0.252499510000000, -0.193059330000000, 1.721294500000000 ]- # 14 (Sb) - [ 1.721294500000000, -0.252499510000000, 0.193059330000000 ] - [ -0.193059330000000, 1.721294500000000, 0.252499510000000 ] - [ 0.252499510000000, 0.193059330000000, 1.721294500000000 ]- # 15 (Sb) - [ 1.721294500000000, 0.252499510000000, -0.193059330000000 ] - [ 0.193059330000000, 1.721294500000000, 0.252499510000000 ] - [ -0.252499510000000, 0.193059330000000, 1.721294500000000 ]- # 16 (Sb) - [ 1.721294500000000, 0.252499510000000, 0.193059330000000 ] - [ 0.193059330000000, 1.721294500000000, -0.252499510000000 ] - [ 0.252499510000000, -0.193059330000000, 1.721294500000000 ]- # 17 (O) - [ -1.402806760000000, 0.028938400000000, 0.392951200000000 ] - [ 0.071170300000000, -1.465254450000000, -0.342356850000000 ] - [ 0.075396750000000, 0.034349830000000, -2.905331220000000 ]- # 18 (O) - [ -2.905331220000000, -0.075396750000000, -0.034349830000000 ] - [ -0.392951200000000, -1.402806760000000, 0.028938400000000 ] - [ 0.342356850000000, 0.071170300000000, -1.465254450000000 ]- # 19 (O) - [ -1.465254450000000, -0.342356850000000, 0.071170300000000 ] - [ 0.034349830000000, -2.905331220000000, 0.075396750000000 ] - [ 0.028938400000000, 0.392951200000000, -1.402806760000000 ]- # 20 (O) - [ -1.402806760000000, -0.028938400000000, -0.392951200000000 ] - [ -0.071170300000000, -1.465254450000000, -0.342356850000000 ] - [ -0.075396750000000, 0.034349830000000, -2.905331220000000 ]- # 21 (O) - [ -1.402806760000000, 0.028938400000000, -0.392951200000000 ] - [ 0.071170300000000, -1.465254450000000, 0.342356850000000 ] - [ -0.075396750000000, -0.034349830000000, -2.905331220000000 ]- # 22 (O) - [ -1.465254450000000, -0.342356850000000, -0.071170300000000 ] - [ 0.034349830000000, -2.905331220000000, -0.075396750000000 ] - [ -0.028938400000000, -0.392951200000000, -1.402806760000000 ]- # 23 (O) - [ -2.905331220000000, -0.075396750000000, 0.034349830000000 ] - [ -0.392951200000000, -1.402806760000000, -0.028938400000000 ] - [ -0.342356850000000, -0.071170300000000, -1.465254450000000 ]- # 24 (O) - [ -2.905331220000000, 0.075396750000000, 0.034349830000000 ] - [ 0.392951200000000, -1.402806760000000, 0.028938400000000 ] - [ -0.342356850000000, 0.071170300000000, -1.465254450000000 ]- # 25 (O) - [ -1.465254450000000, 0.342356850000000, 0.071170300000000 ] - [ -0.034349830000000, -2.905331220000000, -0.075396750000000 ] - [ 0.028938400000000, -0.392951200000000, -1.402806760000000 ]- # 26 (O) - [ -1.402806760000000, -0.028938400000000, 0.392951200000000 ] - [ -0.071170300000000, -1.465254450000000, 0.342356850000000 ] - [ 0.075396750000000, -0.034349830000000, -2.905331220000000 ]- # 27 (O) - [ -2.905331220000000, 0.075396750000000, -0.034349830000000 ] - [ 0.392951200000000, -1.402806760000000, -0.028938400000000 ] - [ 0.342356850000000, -0.071170300000000, -1.465254450000000 ]- # 28 (O) - [ -1.465254450000000, 0.342356850000000, -0.071170300000000 ] - [ -0.034349830000000, -2.905331220000000, 0.075396750000000 ] - [ -0.028938400000000, 0.392951200000000, -1.402806760000000 ]dielectric_constant: - [ 3.564227280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.564227280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.564227280000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0235714200000000, -0.0024543900000000, -0.0023775800000000 ] - [ 0.0005047300000000, 0.0011943700000000, 0.0014892100000000 ] - [ -0.0005828600000000, 0.0000500600000000, 0.0002751700000000 ] - [ 0.0014403000000000, -0.0019725600000000, 0.0014576200000000 ] - [ 0.0009108700000000, -0.0000740500000000, -0.0001555400000000 ] - [ 0.0050273100000000, 0.0006314000000000, -0.0003625700000000 ] - [ 0.0011070700000000, -0.0029454300000000, -0.0029907400000000 ] - [ 0.0010369400000000, 0.0015244300000000, -0.0017554400000000 ] - [ -0.0015765500000000, -0.0003494700000000, 0.0008282300000000 ] - [ 0.0008399800000000, 0.0000601700000000, 0.0000439000000000 ] - [ 0.0009135400000000, -0.0002513100000000, -0.0000293500000000 ] - [ -0.0011069600000000, 0.0005179600000000, 0.0000909900000000 ] - [ -0.0002744200000000, -0.0029314400000000, 0.0044033200000000 ] - [ 0.0032649100000000, 0.0050013900000000, 0.0038658500000000 ] - [ 0.0028264100000000, 0.0037871000000000, -0.0026749100000000 ] - [ 0.0017377800000000, -0.0005726600000000, -0.0006054900000000 ] - [ 0.0022950500000000, 0.0007972300000000, -0.0003429700000000 ] - [ -0.0025661100000000, -0.0006112500000000, 0.0006925200000000 ] - [ -0.0007081800000000, -0.0003542300000000, 0.0002536900000000 ] - [ -0.0000926500000000, 0.0001653400000000, -0.0007595000000000 ] - [ -0.0004469800000000, 0.0005803000000000, -0.0003753100000000 ] - [ 0.0021284300000000, -0.0000540000000000, 0.0002901100000000 ] - 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