# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1b2a9479-a6f1-4749-beb3-a8e30d9fad04/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 SrTiO3 / Pm-3m (221) / materials id 5229](https://mdr.nims.go.jp/datasets/3befc128-a9c1-44cd-beab-54f3d23774a8)

## 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: "Pm-3m"  number: 221  Hall_symbol: "-P 4 2 3"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     3.899034100000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.899034100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.899034100000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: Ti # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 47.867000  - symbol: Sr # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.256473776415549,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.256473776415549,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.256473776415549 ] # c*unit_cell:  lattice:  - [     3.899034100000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.899034100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.899034100000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: Ti # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 4  - symbol: Sr # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 5supercell:  lattice:  - [    11.697102300000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.697102300000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.697102300000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.166666666666667,  0.000000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.833333333333333,  0.000000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.166666666666667,  0.333333333333333,  0.166666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.333333333333333,  0.166666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.833333333333333,  0.333333333333333,  0.166666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.166666666666667,  0.666666666666667,  0.166666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.666666666666667,  0.166666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.833333333333333,  0.666666666666667,  0.166666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.166666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.833333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.166666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.833333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.166666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.833333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.166666666666667,  0.000000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.833333333333333,  0.000000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.166666666666667,  0.333333333333333,  0.833333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.333333333333333,  0.833333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.833333333333333,  0.333333333333333,  0.833333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.166666666666667,  0.666666666666667,  0.833333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.666666666666667,  0.833333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.833333333333333,  0.666666666666667,  0.833333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.166666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 30    coordinates: [  0.833333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 31    coordinates: [  0.166666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 33    coordinates: [  0.833333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 34    coordinates: [  0.166666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - 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symbol: O  # 76    coordinates: [  0.000000000000000,  0.500000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 77    coordinates: [  0.333333333333333,  0.500000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 78    coordinates: [  0.666666666666667,  0.500000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 79    coordinates: [  0.000000000000000,  0.833333333333333,  0.833333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.333333333333333,  0.833333333333333,  0.833333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 81    coordinates: [  0.666666666666667,  0.833333333333333,  0.833333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: Ti # 82    coordinates: [  0.166666666666667,  0.166666666666667,  0.166666666666667 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 83    coordinates: [  0.500000000000000,  0.166666666666667,  0.166666666666667 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 84    coordinates: [  0.833333333333333,  0.166666666666667,  0.166666666666667 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 85    coordinates: [  0.166666666666667,  0.500000000000000,  0.166666666666667 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 86    coordinates: [  0.500000000000000,  0.500000000000000,  0.166666666666667 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 87    coordinates: [  0.833333333333333,  0.500000000000000,  0.166666666666667 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 88    coordinates: [  0.166666666666667,  0.833333333333333,  0.166666666666667 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 89    coordinates: [  0.500000000000000,  0.833333333333333,  0.166666666666667 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 90    coordinates: [  0.833333333333333,  0.833333333333333,  0.166666666666667 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 91    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 92    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 93    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 94    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 95    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 96    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 97    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 98    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 99    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 100    coordinates: [  0.166666666666667,  0.166666666666667,  0.833333333333333 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 101    coordinates: [  0.500000000000000,  0.166666666666667,  0.833333333333333 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 102    coordinates: [  0.833333333333333,  0.166666666666667,  0.833333333333333 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 103    coordinates: [  0.166666666666667,  0.500000000000000,  0.833333333333333 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 104    coordinates: [  0.500000000000000,  0.500000000000000,  0.833333333333333 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 105    coordinates: [  0.833333333333333,  0.500000000000000,  0.833333333333333 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 106    coordinates: [  0.166666666666667,  0.833333333333333,  0.833333333333333 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 107    coordinates: [  0.500000000000000,  0.833333333333333,  0.833333333333333 ]    mass: 47.867000    reduced_to: 82  - symbol: Ti # 108    coordinates: [  0.833333333333333,  0.833333333333333,  0.833333333333333 ]    mass: 47.867000    reduced_to: 82  - symbol: Sr # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 110    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 111    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 112    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 113    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 114    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 115    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 116    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 117    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 118    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 119    coordinates: [  0.333333333333333,  0.000000000000000,  0.333333333333333 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 120    coordinates: [  0.666666666666667,  0.000000000000000,  0.333333333333333 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 121    coordinates: [  0.000000000000000,  0.333333333333333,  0.333333333333333 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 122    coordinates: [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 123    coordinates: [  0.666666666666667,  0.333333333333333,  0.333333333333333 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 124    coordinates: [  0.000000000000000,  0.666666666666667,  0.333333333333333 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 125    coordinates: [  0.333333333333333,  0.666666666666667,  0.333333333333333 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 126    coordinates: [  0.666666666666667,  0.666666666666667,  0.333333333333333 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 127    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 128    coordinates: [  0.333333333333333,  0.000000000000000,  0.666666666666667 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 129    coordinates: [  0.666666666666667,  0.000000000000000,  0.666666666666667 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 130    coordinates: [  0.000000000000000,  0.333333333333333,  0.666666666666667 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 131    coordinates: [  0.333333333333333,  0.333333333333333,  0.666666666666667 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 132    coordinates: [  0.666666666666667,  0.333333333333333,  0.666666666666667 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 133    coordinates: [  0.000000000000000,  0.666666666666667,  0.666666666666667 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 134    coordinates: [  0.333333333333333,  0.666666666666667,  0.666666666666667 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 135    coordinates: [  0.666666666666667,  0.666666666666667,  0.666666666666667 ]    mass: 87.620000    reduced_to: 109born_effective_charge:- # 1 (O)  - [ -2.078231790000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -6.013024350000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.078231790000000 ]- # 2 (O)  - [ -2.078231790000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.078231790000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -6.013024350000000 ]- # 3 (O)  - [ -6.013024350000000,  0.000000000000000,  0.000000000000000 ]  - 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