# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0096186d-87d3-4352-a7b7-a90faab00d95/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 Sr2Ta2O7 / Cmcm (63) / materials id 12286](https://mdr.nims.go.jp/datasets/73cd35a9-4ea7-4d86-8702-0550b8efab5f)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     1.976000190000000,   -13.652042555000000,     0.000000000000000 ] # a  - [     1.976000190000000,    13.652042555000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.687395290000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.546729220000000,  0.453270780000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.453270780000000,  0.546729220000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.900828080000000,  0.099171920000000,  0.009146900000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.099171920000000,  0.900828080000000,  0.990853100000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.099171920000000,  0.900828080000000,  0.509146900000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.900828080000000,  0.099171920000000,  0.490853100000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.793535460000000,  0.206464540000000,  0.489546780000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.206464540000000,  0.793535460000000,  0.510453220000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.206464540000000,  0.793535460000000,  0.989546780000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.793535460000000,  0.206464540000000,  0.010453220000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.350948180000000,  0.649051820000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.649051820000000,  0.350948180000000,  0.750000000000000 ]    mass: 15.999400  - symbol: Sr # 15    coordinates: [  0.285281380000000,  0.714718620000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 16    coordinates: [  0.714718620000000,  0.285281380000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 17    coordinates: [  0.446361760000000,  0.553638240000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 18    coordinates: [  0.553638240000000,  0.446361760000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Ta # 19    coordinates: [  0.840602340000000,  0.159397660000000,  0.250000000000000 ]    mass: 180.947880  - symbol: Ta # 20    coordinates: [  0.159397660000000,  0.840602340000000,  0.750000000000000 ]    mass: 180.947880  - symbol: Ta # 21    coordinates: [  0.945332050000000,  0.054667950000000,  0.750000000000000 ]    mass: 180.947880  - symbol: Ta # 22    coordinates: [  0.054667950000000,  0.945332050000000,  0.250000000000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [     0.253036412916539,    -0.036624556214621,     0.000000000000000 ] # a*  - [     0.253036412916539,     0.036624556214621,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.175827412903456 ] # c*unit_cell:  lattice:  - [     3.952000380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    27.304085109999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.687395290000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.453270780000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.046729220000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.099171920000000,  0.009146900000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.400828080000000,  0.990853100000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.400828080000000,  0.509146900000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.099171920000000,  0.490853100000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.206464540000000,  0.489546780000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.293535460000000,  0.510453220000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.293535460000000,  0.989546780000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.206464540000000,  0.010453220000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.500000000000000,  0.149051820000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.350948180000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.953270780000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.546729220000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.599171920000000,  0.009146900000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.900828080000000,  0.990853100000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.900828080000000,  0.509146900000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.599171920000000,  0.490853100000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.706464540000000,  0.489546780000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.793535460000000,  0.510453220000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.793535460000000,  0.989546780000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.706464540000000,  0.010453220000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.649051820000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.850948180000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: Sr # 29    coordinates: [  0.500000000000000,  0.214718620000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 29  - symbol: Sr # 30    coordinates: [  0.000000000000000,  0.285281380000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 30  - symbol: Sr # 31    coordinates: [  0.500000000000000,  0.053638240000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 31  - symbol: Sr # 32    coordinates: [  0.000000000000000,  0.446361760000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 32  - symbol: Sr # 33    coordinates: [  0.000000000000000,  0.714718620000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 29  - symbol: Sr # 34    coordinates: [  0.500000000000000,  0.785281380000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 30  - symbol: Sr # 35    coordinates: [  0.000000000000000,  0.553638240000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 31  - symbol: Sr # 36    coordinates: [  0.500000000000000,  0.946361760000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 32  - symbol: Ta # 37    coordinates: [  0.000000000000000,  0.159397660000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 37  - symbol: Ta # 38    coordinates: [  0.500000000000000,  0.340602340000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 38  - symbol: Ta # 39    coordinates: [  0.000000000000000,  0.054667950000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 39  - symbol: Ta # 40    coordinates: [  0.500000000000000,  0.445332050000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 40  - symbol: Ta # 41    coordinates: [  0.500000000000000,  0.659397660000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 37  - symbol: Ta # 42    coordinates: [  0.000000000000000,  0.840602340000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 38  - symbol: Ta # 43    coordinates: [  0.500000000000000,  0.554667950000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 39  - symbol: Ta # 44    coordinates: [  0.000000000000000,  0.945332050000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 40supercell:  lattice:  - [     7.904000760000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    27.304085109999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.687395290000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.453270780000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.453270780000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.250000000000000,  0.046729220000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.750000000000000,  0.046729220000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.099171920000000,  0.009146900000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.099171920000000,  0.009146900000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.250000000000000,  0.400828080000000,  0.990853100000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.750000000000000,  0.400828080000000,  0.990853100000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.250000000000000,  0.400828080000000,  0.509146900000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.750000000000000,  0.400828080000000,  0.509146900000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.099171920000000,  0.490853100000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.099171920000000,  0.490853100000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.206464540000000,  0.489546780000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.206464540000000,  0.489546780000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.250000000000000,  0.293535460000000,  0.510453220000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.750000000000000,  0.293535460000000,  0.510453220000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.250000000000000,  0.293535460000000,  0.989546780000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.750000000000000,  0.293535460000000,  0.989546780000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.206464540000000,  0.010453220000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.206464540000000,  0.010453220000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.250000000000000,  0.149051820000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.750000000000000,  0.149051820000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.350948180000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.350948180000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 30    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 31    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 32    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 33    coordinates: [  0.250000000000000,  0.953270780000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 34    coordinates: [  0.750000000000000,  0.953270780000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.546729220000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.546729220000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 37    coordinates: [  0.250000000000000,  0.599171920000000,  0.009146900000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 38    coordinates: [  0.750000000000000,  0.599171920000000,  0.009146900000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.900828080000000,  0.990853100000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.900828080000000,  0.990853100000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.900828080000000,  0.509146900000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.900828080000000,  0.509146900000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 43    coordinates: [  0.250000000000000,  0.599171920000000,  0.490853100000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 44    coordinates: [  0.750000000000000,  0.599171920000000,  0.490853100000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 45    coordinates: [  0.250000000000000,  0.706464540000000,  0.489546780000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 46    coordinates: [  0.750000000000000,  0.706464540000000,  0.489546780000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.793535460000000,  0.510453220000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.793535460000000,  0.510453220000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.793535460000000,  0.989546780000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.793535460000000,  0.989546780000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 51    coordinates: [  0.250000000000000,  0.706464540000000,  0.010453220000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 52    coordinates: [  0.750000000000000,  0.706464540000000,  0.010453220000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.649051820000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 54    coordinates: [  0.500000000000000,  0.649051820000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 55    coordinates: [  0.250000000000000,  0.850948180000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 56    coordinates: [  0.750000000000000,  0.850948180000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: Sr # 57    coordinates: [  0.250000000000000,  0.214718620000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 57  - symbol: Sr # 58    coordinates: [  0.750000000000000,  0.214718620000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 57  - symbol: Sr # 59    coordinates: [  0.000000000000000,  0.285281380000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 59  - symbol: Sr # 60    coordinates: [  0.500000000000000,  0.285281380000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 59  - symbol: Sr # 61    coordinates: [  0.250000000000000,  0.053638240000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 61  - symbol: Sr # 62    coordinates: [  0.750000000000000,  0.053638240000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 61  - symbol: Sr # 63    coordinates: [  0.000000000000000,  0.446361760000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 63  - symbol: Sr # 64    coordinates: [  0.500000000000000,  0.446361760000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 63  - symbol: Sr # 65    coordinates: [  0.000000000000000,  0.714718620000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 57  - symbol: Sr # 66    coordinates: [  0.500000000000000,  0.714718620000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 57  - symbol: Sr # 67    coordinates: [  0.250000000000000,  0.785281380000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 59  - symbol: Sr # 68    coordinates: [  0.750000000000000,  0.785281380000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 59  - 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