# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6b1f4a3a-d221-420f-9b14-f7719608723c/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 CsScO2 / Fd-3m (227) / materials id 754826](https://mdr.nims.go.jp/datasets/bce962af-4f5a-4d4a-a252-42de09c9ec63)

## 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: "Fd-3m"  number: 227  Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     4.495284830000000,     4.495284830000000 ] # a  - [     4.495284830000000,     0.000000000000000,     4.495284830000000 ] # b  - [     4.495284830000000,     4.495284830000000,     0.000000000000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 132.905452  - symbol: Cs # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452  - symbol: Sc # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912  - symbol: Sc # 4    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 44.955912  - symbol: O  # 5    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.111227657180513,     0.111227657180513,     0.111227657180513 ] # a*  - [     0.111227657180513,    -0.111227657180513,     0.111227657180513 ] # b*  - [     0.111227657180513,     0.111227657180513,    -0.111227657180513 ] # c*unit_cell:  lattice:  - [     8.990569660000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.990569660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.990569660000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Sc # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 10    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 12    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 22    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 23    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 25    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 26    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 27    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 29    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 20supercell:  lattice:  - [     8.990569660000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.990569660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.990569660000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Sc # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 10    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 12    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 22    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 23    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 25    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 26    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 27    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 29    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 20displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0062353600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0015042800000000, -0.0022498500000000,  0.0022498500000000 ]  - [  -0.0005311300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0015042800000000,  0.0022498500000000, -0.0022498500000000 ]  - [   0.0007018500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0014973100000000,  0.0022507900000000,  0.0022507900000000 ]  - [   0.0007018500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0014973100000000, -0.0022507900000000, -0.0022507900000000 ]  - [   0.0088834900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012456500000000, -0.0033532800000000, -0.0033532800000000 ]  - [   0.0017310500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012456500000000,  0.0033532800000000,  0.0033532800000000 ]  - [  -0.0030665300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012300800000000,  0.0034138800000000, -0.0034138800000000 ]  - [  -0.0030665300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012300800000000, -0.0034138800000000,  0.0034138800000000 ]  - [  -0.0010618900000000,  0.0007441900000000,  0.0007441900000000 ]  - [   0.0013713600000000, -0.0000088700000000,  0.0017399100000000 ]  - [  -0.0042249500000000,  0.0010381600000000,  0.0010381600000000 ]  - [   0.0013713600000000,  0.0017399100000000, -0.0000088700000000 ]  - [  -0.0042249500000000, -0.0010381600000000, -0.0010381600000000 ]  - [   0.0013713600000000, -0.0017399100000000,  0.0000088700000000 ]  - [  -0.0010618900000000, -0.0007441900000000, -0.0007441900000000 ]  - [   0.0013713600000000,  0.0000088700000000, -0.0017399100000000 ]  - [   0.0013969600000000, -0.0017407100000000, -0.0000250000000000 ]  - [  -0.0042204300000000, -0.0010606600000000,  0.0010606600000000 ]  - [   0.0013969600000000,  0.0000250000000000,  0.0017407100000000 ]  - [  -0.0010660300000000, -0.0007511900000000,  0.0007511900000000 ]  - [   0.0013969600000000, -0.0000250000000000, -0.0017407100000000 ]  - [  -0.0010660300000000,  0.0007511900000000, -0.0007511900000000 ]  - [   0.0013969600000000,  0.0017407100000000,  0.0000250000000000 ]  - [  -0.0042204300000000,  0.0010606600000000, -0.0010606600000000 ]- atom:    9  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0089121900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012009300000000,  0.0034055000000000, -0.0034055000000000 ]  - [   0.0017028400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012009300000000, -0.0034055000000000,  0.0034055000000000 ]  - [  -0.0030498100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012017200000000, -0.0033862200000000, -0.0033862200000000 ]  - [  -0.0030498100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012017200000000,  0.0033862200000000,  0.0033862200000000 ]  - [  -0.2385096300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0116004000000000,  0.0107476300000000,  0.0107476300000000 ]  - [  -0.0068110300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0116004000000000, -0.0107476300000000, -0.0107476300000000 ]  - [   0.0071365900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0115969200000000, -0.0107033700000000,  0.0107033700000000 ]  - [   0.0071365900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0115969200000000,  0.0107033700000000, -0.0107033700000000 ]  - [   0.0033688600000000, -0.0040280200000000, -0.0040280200000000 ]  - [  -0.0053683400000000,  0.0026638400000000, -0.0041896400000000 ]  - [   0.0517014700000000,  0.0343759400000000,  0.0343759400000000 ]  - [  -0.0053683400000000, -0.0041896400000000,  0.0026638400000000 ]  - [   0.0517014700000000, -0.0343759400000000, -0.0343759400000000 ]  - [  -0.0053683400000000,  0.0041896400000000, -0.0026638400000000 ]  - [   0.0033688600000000,  0.0040280200000000,  0.0040280200000000 ]  - [  -0.0053683400000000, -0.0026638400000000,  0.0041896400000000 ]  - [  -0.0053795600000000,  0.0041929400000000,  0.0026819500000000 ]  - [   0.0507242000000000, -0.0329525000000000,  0.0329525000000000 ]  - [  -0.0053795600000000, -0.0026819500000000, -0.0041929400000000 ]  - [   0.0033673300000000,  0.0040323800000000, -0.0040323800000000 ]  - [  -0.0053795600000000,  0.0026819500000000,  0.0041929400000000 ]  - [   0.0033673300000000, -0.0040323800000000,  0.0040323800000000 ]  - [  -0.0053795600000000, -0.0041929400000000, -0.0026819500000000 ]  - [   0.0507242000000000,  0.0329525000000000, -0.0329525000000000 ]- atom:   17  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0010916600000000,  0.0007376400000000,  0.0007376400000000 ]  - [   0.0013809900000000, -0.0000340000000000, -0.0010357800000000 ]  - [  -0.0042203900000000, -0.0017465500000000, -0.0017465500000000 ]  - [   0.0013809900000000, -0.0010357800000000, -0.0000340000000000 ]  - [   0.0013662300000000, -0.0010578400000000, -0.0000081800000000 ]  - [  -0.0042428700000000, -0.0017270100000000, -0.0017270100000000 ]  - [   0.0013662300000000, -0.0000081800000000, -0.0010578400000000 ]  - [  -0.0010831900000000,  0.0007476700000000,  0.0007476700000000 ]  - [   0.0033354200000000,  0.0026741300000000,  0.0026741300000000 ]  - [   0.0516329700000000, -0.0343034000000000, -0.0343034000000000 ]  - [   0.0508710300000000, -0.0329976800000000, -0.0329976800000000 ]  - [   0.0033502300000000,  0.0026515900000000,  0.0026515900000000 ]  - [  -0.0053759400000000,  0.0042049900000000, -0.0040859200000000 ]  - [  -0.0053847200000000, -0.0040185900000000,  0.0042205800000000 ]  - [  -0.0053759400000000, -0.0040859200000000,  0.0042049900000000 ]  - 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[   0.0035006200000000,  0.0019484200000000,  0.0019449200000000 ]  - [  -0.0015628400000000, -0.0019413300000000,  0.0017545300000000 ]