# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b991cf0b-e1e6-4cc3-adbd-c08debc8694c/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 BaTiO3 / Amm2 (38) / materials id 5777](https://mdr.nims.go.jp/datasets/1defac0f-5f2a-4a49-95d7-22b6f62b1e34)

## 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: "Amm2"  number: 38  Hall_symbol: "A 2 -2"primitive_matrix:- [  1.000000000000000,  0.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.500000000000000, -0.500000000000000 ]- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.963186860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     2.842876995000000,     2.854049515000000 ] # b  - [     0.000000000000000,    -2.842876995000000,     2.854049515000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.980587880000000,  0.490660500000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.490660500000000,  0.980587880000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.487931500000000,  0.487931500000000 ]    mass: 15.999400  - symbol: Ti # 4    coordinates: [  0.500000000000000,  0.517261690000000,  0.517261690000000 ]    mass: 47.867000  - symbol: Ba # 5    coordinates: [  0.000000000000000,  0.003458410000000,  0.003458410000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.252322193054506,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.175878168798506,     0.175189672558992 ] # b*  - [     0.000000000000000,    -0.175878168798506,     0.175189672558992 ] # c*unit_cell:  lattice:  - [     3.963186860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.685753990000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.708099030000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.244963690000000,  0.735624190000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.755036310000000,  0.735624190000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.487931500000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.744963690000000,  0.235624190000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.255036310000000,  0.235624190000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.987931500000000 ]    mass: 15.999400    reduced_to: 3  - symbol: Ti # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.517261690000000 ]    mass: 47.867000    reduced_to: 7  - symbol: Ti # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.017261690000000 ]    mass: 47.867000    reduced_to: 7  - symbol: Ba # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.003458410000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.503458410000000 ]    mass: 137.327000    reduced_to: 9supercell:  lattice:  - [    11.889560579999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.371507980000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.416198059999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.166666666666667,  0.122481845000000,  0.367812095000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.122481845000000,  0.367812095000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.833333333333333,  0.122481845000000,  0.367812095000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.166666666666667,  0.622481845000000,  0.367812095000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.622481845000000,  0.367812095000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.833333333333333,  0.622481845000000,  0.367812095000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.166666666666667,  0.122481845000000,  0.867812095000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.122481845000000,  0.867812095000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.833333333333333,  0.122481845000000,  0.867812095000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.166666666666667,  0.622481845000000,  0.867812095000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.622481845000000,  0.867812095000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.833333333333333,  0.622481845000000,  0.867812095000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.166666666666667,  0.377518155000000,  0.367812095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.377518155000000,  0.367812095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.833333333333333,  0.377518155000000,  0.367812095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.166666666666667,  0.877518155000000,  0.367812095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.877518155000000,  0.367812095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 18    coordinates: [  0.833333333333333,  0.877518155000000,  0.367812095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 19    coordinates: [  0.166666666666667,  0.377518155000000,  0.867812095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.377518155000000,  0.867812095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 21    coordinates: [  0.833333333333333,  0.377518155000000,  0.867812095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 22    coordinates: [  0.166666666666667,  0.877518155000000,  0.867812095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.877518155000000,  0.867812095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 24    coordinates: [  0.833333333333333,  0.877518155000000,  0.867812095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.243965750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.333333333333333,  0.000000000000000,  0.243965750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.666666666666667,  0.000000000000000,  0.243965750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.500000000000000,  0.243965750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.333333333333333,  0.500000000000000,  0.243965750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.666666666666667,  0.500000000000000,  0.243965750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.743965750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.333333333333333,  0.000000000000000,  0.743965750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 33    coordinates: [  0.666666666666667,  0.000000000000000,  0.743965750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.743965750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 35    coordinates: [  0.333333333333333,  0.500000000000000,  0.743965750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 36    coordinates: [  0.666666666666667,  0.500000000000000,  0.743965750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 37    coordinates: [  0.166666666666667,  0.372481845000000,  0.117812095000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.372481845000000,  0.117812095000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 39    coordinates: [  0.833333333333333,  0.372481845000000,  0.117812095000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 40    coordinates: [  0.166666666666667,  0.872481845000000,  0.117812095000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.872481845000000,  0.117812095000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 42    coordinates: [  0.833333333333333,  0.872481845000000,  0.117812095000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 43    coordinates: [  0.166666666666667,  0.372481845000000,  0.617812095000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.372481845000000,  0.617812095000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 45    coordinates: [  0.833333333333333,  0.372481845000000,  0.617812095000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 46    coordinates: [  0.166666666666667,  0.872481845000000,  0.617812095000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 47    coordinates: [  0.500000000000000,  0.872481845000000,  0.617812095000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 48    coordinates: [  0.833333333333333,  0.872481845000000,  0.617812095000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 49    coordinates: [  0.166666666666667,  0.127518155000000,  0.117812095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.127518155000000,  0.117812095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 51    coordinates: [  0.833333333333333,  0.127518155000000,  0.117812095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 52    coordinates: [  0.166666666666667,  0.627518155000000,  0.117812095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 53    coordinates: [  0.500000000000000,  0.627518155000000,  0.117812095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 54    coordinates: [  0.833333333333333,  0.627518155000000,  0.117812095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 55    coordinates: [  0.166666666666667,  0.127518155000000,  0.617812095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.127518155000000,  0.617812095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 57    coordinates: [  0.833333333333333,  0.127518155000000,  0.617812095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 58    coordinates: [  0.166666666666667,  0.627518155000000,  0.617812095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.627518155000000,  0.617812095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 60    coordinates: [  0.833333333333333,  0.627518155000000,  0.617812095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 61    coordinates: [  0.000000000000000,  0.250000000000000,  0.493965750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 62    coordinates: [  0.333333333333333,  0.250000000000000,  0.493965750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 63    coordinates: [  0.666666666666667,  0.250000000000000,  0.493965750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 64    coordinates: [  0.000000000000000,  0.750000000000000,  0.493965750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 65    coordinates: [  0.333333333333333,  0.750000000000000,  0.493965750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 66    coordinates: [  0.666666666666667,  0.750000000000000,  0.493965750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.250000000000000,  0.993965750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 68    coordinates: [  0.333333333333333,  0.250000000000000,  0.993965750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 69    coordinates: [  0.666666666666667,  0.250000000000000,  0.993965750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 70    coordinates: [  0.000000000000000,  0.750000000000000,  0.993965750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 71    coordinates: [  0.333333333333333,  0.750000000000000,  0.993965750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 72    coordinates: [  0.666666666666667,  0.750000000000000,  0.993965750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: Ti # 73    coordinates: [  0.166666666666667,  0.000000000000000,  0.258630845000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.258630845000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 75    coordinates: [  0.833333333333333,  0.000000000000000,  0.258630845000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 76    coordinates: [  0.166666666666667,  0.500000000000000,  0.258630845000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 77    coordinates: [  0.500000000000000,  0.500000000000000,  0.258630845000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 78    coordinates: [  0.833333333333333,  0.500000000000000,  0.258630845000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 79    coordinates: [  0.166666666666667,  0.000000000000000,  0.758630845000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 80    coordinates: [  0.500000000000000,  0.000000000000000,  0.758630845000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 81    coordinates: [  0.833333333333333,  0.000000000000000,  0.758630845000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 82    coordinates: [  0.166666666666667,  0.500000000000000,  0.758630845000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 83    coordinates: [  0.500000000000000,  0.500000000000000,  0.758630845000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 84    coordinates: [  0.833333333333333,  0.500000000000000,  0.758630845000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 85    coordinates: [  0.166666666666667,  0.250000000000000,  0.008630845000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 86    coordinates: [  0.500000000000000,  0.250000000000000,  0.008630845000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 87    coordinates: [  0.833333333333333,  0.250000000000000,  0.008630845000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 88    coordinates: [  0.166666666666667,  0.750000000000000,  0.008630845000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 89    coordinates: [  0.500000000000000,  0.750000000000000,  0.008630845000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 90    coordinates: [  0.833333333333333,  0.750000000000000,  0.008630845000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 91    coordinates: [  0.166666666666667,  0.250000000000000,  0.508630845000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 92    coordinates: [  0.500000000000000,  0.250000000000000,  0.508630845000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 93    coordinates: [  0.833333333333333,  0.250000000000000,  0.508630845000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 94    coordinates: [  0.166666666666667,  0.750000000000000,  0.508630845000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 95    coordinates: [  0.500000000000000,  0.750000000000000,  0.508630845000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 96    coordinates: [  0.833333333333333,  0.750000000000000,  0.508630845000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ba # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.001729205000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 98    coordinates: [  0.333333333333333,  0.000000000000000,  0.001729205000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 99    coordinates: [  0.666666666666667,  0.000000000000000,  0.001729205000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 100    coordinates: [  0.000000000000000,  0.500000000000000,  0.001729205000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 101    coordinates: [  0.333333333333333,  0.500000000000000,  0.001729205000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 102    coordinates: [  0.666666666666667,  0.500000000000000,  0.001729205000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 103    coordinates: [  0.000000000000000,  0.000000000000000,  0.501729205000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 104    coordinates: [  0.333333333333333,  0.000000000000000,  0.501729205000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 105    coordinates: [  0.666666666666667,  0.000000000000000,  0.501729205000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 106    coordinates: [  0.000000000000000,  0.500000000000000,  0.501729205000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 107    coordinates: [  0.333333333333333,  0.500000000000000,  0.501729205000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 108    coordinates: [  0.666666666666667,  0.500000000000000,  0.501729205000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 109    coordinates: [  0.000000000000000,  0.250000000000000,  0.251729205000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 110    coordinates: [  0.333333333333333,  0.250000000000000,  0.251729205000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 111    coordinates: [  0.666666666666667,  0.250000000000000,  0.251729205000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 112    coordinates: [  0.000000000000000,  0.750000000000000,  0.251729205000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 113    coordinates: [  0.333333333333333,  0.750000000000000,  0.251729205000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 114    coordinates: [  0.666666666666667,  0.750000000000000,  0.251729205000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 115    coordinates: [  0.000000000000000,  0.250000000000000,  0.751729205000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 116    coordinates: [  0.333333333333333,  0.250000000000000,  0.751729205000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 117    coordinates: [  0.666666666666667,  0.250000000000000,  0.751729205000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 118    coordinates: [  0.000000000000000,  0.750000000000000,  0.751729205000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 119    coordinates: [  0.333333333333333,  0.750000000000000,  0.751729205000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 120    coordinates: [  0.666666666666667,  0.750000000000000,  0.751729205000000 ]    mass: 137.327000    reduced_to: 97born_effective_charge:- # 1 (O)  - [ -2.039914470000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.655665210000000, -1.584965480000000 ]  - [  0.000000000000000, -1.392082710000000, -3.208642380000000 ]- # 2 (O)  - [ -2.039914470000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.655665210000000,  1.584965480000000 ]  - [  0.000000000000000,  1.392082710000000, -3.208642380000000 ]- # 3 (O)  - [ -5.597001290000000,  0.000000000000000,  0.000000000000000 ]  - 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