# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f2d4057f-8486-4e0a-b27f-ceaef221ddea/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 SrZrS3 / Pnma (62) / materials id 5193](https://mdr.nims.go.jp/datasets/03c427f8-1a30-40b2-8ce1-23ae644c5c92)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.098317380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.710049030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.659906370000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.518170440000000,  0.750000000000000,  0.401791650000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.981829560000000,  0.250000000000000,  0.901791650000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.018170440000000,  0.750000000000000,  0.098208350000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.481829560000000,  0.250000000000000,  0.598208350000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.305108750000000,  0.050195600000000,  0.189164770000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.194891250000000,  0.949804400000000,  0.689164770000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.805108750000000,  0.449804400000000,  0.310835230000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.694891250000000,  0.550195600000000,  0.810835230000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.305108750000000,  0.449804400000000,  0.189164770000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.194891250000000,  0.550195600000000,  0.689164770000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.805108750000000,  0.050195600000000,  0.310835230000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.694891250000000,  0.949804400000000,  0.810835230000000 ]    mass: 32.065000  - symbol: Sr # 13    coordinates: [  0.083354440000000,  0.250000000000000,  0.473330130000000 ]    mass: 87.620000  - symbol: Sr # 14    coordinates: [  0.416645560000000,  0.750000000000000,  0.973330130000000 ]    mass: 87.620000  - symbol: Sr # 15    coordinates: [  0.583354440000000,  0.250000000000000,  0.026669870000000 ]    mass: 87.620000  - symbol: Sr # 16    coordinates: [  0.916645560000000,  0.750000000000000,  0.526669870000000 ]    mass: 87.620000  - symbol: Zr # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000  - symbol: Zr # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 91.224000  - symbol: Zr # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 91.224000  - symbol: Zr # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 91.224000  reciprocal_lattice: # without 2pi  - [     0.140878457029488,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.102986091719045,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.150152261074505 ] # c*unit_cell:  lattice:  - [     7.098317380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.710049030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.659906370000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.518170440000000,  0.750000000000000,  0.401791650000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.981829560000000,  0.250000000000000,  0.901791650000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.018170440000000,  0.750000000000000,  0.098208350000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.481829560000000,  0.250000000000000,  0.598208350000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.305108750000000,  0.050195600000000,  0.189164770000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.194891250000000,  0.949804400000000,  0.689164770000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.805108750000000,  0.449804400000000,  0.310835230000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.694891250000000,  0.550195600000000,  0.810835230000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.305108750000000,  0.449804400000000,  0.189164770000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.194891250000000,  0.550195600000000,  0.689164770000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.805108750000000,  0.050195600000000,  0.310835230000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.694891250000000,  0.949804400000000,  0.810835230000000 ]    mass: 32.065000    reduced_to: 12  - symbol: Sr # 13    coordinates: [  0.083354440000000,  0.250000000000000,  0.473330130000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 14    coordinates: [  0.416645560000000,  0.750000000000000,  0.973330130000000 ]    mass: 87.620000    reduced_to: 14  - symbol: Sr # 15    coordinates: [  0.583354440000000,  0.250000000000000,  0.026669870000000 ]    mass: 87.620000    reduced_to: 15  - symbol: Sr # 16    coordinates: [  0.916645560000000,  0.750000000000000,  0.526669870000000 ]    mass: 87.620000    reduced_to: 16  - symbol: Zr # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 17  - symbol: Zr # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 18  - symbol: Zr # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 19  - symbol: Zr # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 20supercell:  lattice:  - [    14.196634760000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.710049030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.319812740000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.259085220000000,  0.750000000000000,  0.200895825000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.759085220000000,  0.750000000000000,  0.200895825000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.259085220000000,  0.750000000000000,  0.700895825000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.759085220000000,  0.750000000000000,  0.700895825000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.490914780000000,  0.250000000000000,  0.450895825000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.990914780000000,  0.250000000000000,  0.450895825000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.490914780000000,  0.250000000000000,  0.950895825000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 8    coordinates: [  0.990914780000000,  0.250000000000000,  0.950895825000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 9    coordinates: [  0.009085220000000,  0.750000000000000,  0.049104175000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.509085220000000,  0.750000000000000,  0.049104175000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.009085220000000,  0.750000000000000,  0.549104175000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 12    coordinates: [  0.509085220000000,  0.750000000000000,  0.549104175000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 13    coordinates: [  0.240914780000000,  0.250000000000000,  0.299104175000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.740914780000000,  0.250000000000000,  0.299104175000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.240914780000000,  0.250000000000000,  0.799104175000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 16    coordinates: [  0.740914780000000,  0.250000000000000,  0.799104175000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 17    coordinates: [  0.152554375000000,  0.050195600000000,  0.094582385000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.652554375000000,  0.050195600000000,  0.094582385000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.152554375000000,  0.050195600000000,  0.594582385000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 20    coordinates: [  0.652554375000000,  0.050195600000000,  0.594582385000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 21    coordinates: [  0.097445625000000,  0.949804400000000,  0.344582385000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.597445625000000,  0.949804400000000,  0.344582385000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 23    coordinates: [  0.097445625000000,  0.949804400000000,  0.844582385000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 24    coordinates: [  0.597445625000000,  0.949804400000000,  0.844582385000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 25    coordinates: [  0.402554375000000,  0.449804400000000,  0.155417615000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.902554375000000,  0.449804400000000,  0.155417615000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.402554375000000,  0.449804400000000,  0.655417615000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.902554375000000,  0.449804400000000,  0.655417615000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.347445625000000,  0.550195600000000,  0.405417615000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.847445625000000,  0.550195600000000,  0.405417615000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 31    coordinates: [  0.347445625000000,  0.550195600000000,  0.905417615000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 32    coordinates: [  0.847445625000000,  0.550195600000000,  0.905417615000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 33    coordinates: [  0.152554375000000,  0.449804400000000,  0.094582385000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.652554375000000,  0.449804400000000,  0.094582385000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.152554375000000,  0.449804400000000,  0.594582385000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 36    coordinates: [  0.652554375000000,  0.449804400000000,  0.594582385000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 37    coordinates: [  0.097445625000000,  0.550195600000000,  0.344582385000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.597445625000000,  0.550195600000000,  0.344582385000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.097445625000000,  0.550195600000000,  0.844582385000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.597445625000000,  0.550195600000000,  0.844582385000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 41    coordinates: [  0.402554375000000,  0.050195600000000,  0.155417615000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.902554375000000,  0.050195600000000,  0.155417615000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 43    coordinates: [  0.402554375000000,  0.050195600000000,  0.655417615000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 44    coordinates: [  0.902554375000000,  0.050195600000000,  0.655417615000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 45    coordinates: [  0.347445625000000,  0.949804400000000,  0.405417615000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.847445625000000,  0.949804400000000,  0.405417615000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 47    coordinates: [  0.347445625000000,  0.949804400000000,  0.905417615000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 48    coordinates: [  0.847445625000000,  0.949804400000000,  0.905417615000000 ]    mass: 32.065000    reduced_to: 45  - symbol: Sr # 49    coordinates: [  0.041677220000000,  0.250000000000000,  0.236665065000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 50    coordinates: [  0.541677220000000,  0.250000000000000,  0.236665065000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 51    coordinates: [  0.041677220000000,  0.250000000000000,  0.736665065000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 52    coordinates: [  0.541677220000000,  0.250000000000000,  0.736665065000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 53    coordinates: [  0.208322780000000,  0.750000000000000,  0.486665065000000 ]    mass: 87.620000    reduced_to: 53  - symbol: Sr # 54    coordinates: [  0.708322780000000,  0.750000000000000,  0.486665065000000 ]    mass: 87.620000    reduced_to: 53  - symbol: Sr # 55    coordinates: [  0.208322780000000,  0.750000000000000,  0.986665065000000 ]    mass: 87.620000    reduced_to: 53  - symbol: Sr # 56    coordinates: [  0.708322780000000,  0.750000000000000,  0.986665065000000 ]    mass: 87.620000    reduced_to: 53  - symbol: Sr # 57    coordinates: [  0.291677220000000,  0.250000000000000,  0.013334935000000 ]    mass: 87.620000    reduced_to: 57  - symbol: Sr # 58    coordinates: [  0.791677220000000,  0.250000000000000,  0.013334935000000 ]    mass: 87.620000    reduced_to: 57  - symbol: Sr # 59    coordinates: [  0.291677220000000,  0.250000000000000,  0.513334935000000 ]    mass: 87.620000    reduced_to: 57  - symbol: Sr # 60    coordinates: [  0.791677220000000,  0.250000000000000,  0.513334935000000 ]    mass: 87.620000    reduced_to: 57  - symbol: Sr # 61    coordinates: [  0.458322780000000,  0.750000000000000,  0.263334935000000 ]    mass: 87.620000    reduced_to: 61  - symbol: Sr # 62    coordinates: [  0.958322780000000,  0.750000000000000,  0.263334935000000 ]    mass: 87.620000    reduced_to: 61  - symbol: Sr # 63    coordinates: [  0.458322780000000,  0.750000000000000,  0.763334935000000 ]    mass: 87.620000    reduced_to: 61  - symbol: Sr # 64    coordinates: [  0.958322780000000,  0.750000000000000,  0.763334935000000 ]    mass: 87.620000    reduced_to: 61  - symbol: Zr # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 65  - symbol: Zr # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 65  - symbol: Zr # 67    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 65  - symbol: Zr # 68    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 65  - symbol: Zr # 69    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 69  - symbol: Zr # 70    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 69  - symbol: Zr # 71    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 69  - symbol: Zr # 72    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 69  - symbol: Zr # 73    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 73  - symbol: Zr # 74    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 73  - symbol: Zr # 75    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 73  - symbol: Zr # 76    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 73  - symbol: Zr # 77    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 77  - symbol: Zr # 78    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 77  - symbol: Zr # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 77  - symbol: Zr # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 77displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0369703000000000,  0.0000000000000000, -0.0153491500000000 ]  - [  -0.0007858500000000,  0.0000000000000000, -0.0036568500000000 ]  - [  -0.0014949000000000,  0.0000000000000000, -0.0037145700000000 ]  - [  -0.0007789000000000,  0.0000000000000000, -0.0036091300000000 ]  - [   0.0013608600000000,  0.0000000000000000, -0.0034568900000000 ]  - [   0.0017584000000000,  0.0000000000000000, -0.0042223400000000 ]  - [   0.0013628700000000,  0.0000000000000000, -0.0043689600000000 ]  - [   0.0017584400000000,  0.0000000000000000, -0.0033146200000000 ]  - [  -0.0007832600000000,  0.0000000000000000,  0.0041476700000000 ]  - [  -0.0007779500000000,  0.0000000000000000,  0.0022051600000000 ]  - [  -0.0010125700000000,  0.0000000000000000,  0.0031118800000000 ]  - 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