# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6f6b3029-ae9e-4d6b-8238-dc6d1a736b07/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 Ta7InO19 / P-6c2 (188) / materials id 772869](https://mdr.nims.go.jp/datasets/e84d09b5-7196-4869-bb86-e4e50a051fe2)

## 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: "P-6c2"  number: 188  Hall_symbol: "P -6c 2"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.185241300000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.092620650000000,     5.356576100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.046764939999999 ] # c  points:  - symbol: Ta # 1    coordinates: [  0.303660730000000,  0.331904490000000,  0.155803880000000 ]    mass: 180.947880  - symbol: Ta # 2    coordinates: [  0.303660730000000,  0.331904490000000,  0.344196120000000 ]    mass: 180.947880  - symbol: Ta # 3    coordinates: [  0.028243750000000,  0.331904490000000,  0.655803880000000 ]    mass: 180.947880  - symbol: Ta # 4    coordinates: [  0.028243750000000,  0.331904490000000,  0.844196120000000 ]    mass: 180.947880  - symbol: Ta # 5    coordinates: [  0.668095510000000,  0.696339270000000,  0.844196120000000 ]    mass: 180.947880  - symbol: Ta # 6    coordinates: [  0.668095510000000,  0.696339270000000,  0.655803880000000 ]    mass: 180.947880  - symbol: Ta # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 9    coordinates: [  0.668095510000000,  0.971756250000000,  0.155803880000000 ]    mass: 180.947880  - symbol: Ta # 10    coordinates: [  0.668095510000000,  0.971756250000000,  0.344196120000000 ]    mass: 180.947880  - symbol: Ta # 11    coordinates: [  0.028243750000000,  0.696339270000000,  0.155803880000000 ]    mass: 180.947880  - symbol: Ta # 12    coordinates: [  0.028243750000000,  0.696339270000000,  0.344196120000000 ]    mass: 180.947880  - symbol: Ta # 13    coordinates: [  0.303660730000000,  0.971756250000000,  0.844196120000000 ]    mass: 180.947880  - symbol: Ta # 14    coordinates: [  0.303660730000000,  0.971756250000000,  0.655803880000000 ]    mass: 180.947880  - symbol: In # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000  - symbol: O  # 17    coordinates: [  0.913740560000000,  0.579843700000000,  0.652813090000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.913740560000000,  0.579843700000000,  0.847186910000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.048740940000000,  0.750332150000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.666103130000000,  0.579843700000000,  0.347186910000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.666103130000000,  0.579843700000000,  0.152813090000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.249667850000000,  0.951259060000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.420156300000000,  0.086259440000000,  0.152813090000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.420156300000000,  0.086259440000000,  0.347186910000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.701591220000000,  0.750332150000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.136063490000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.863936510000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.636063490000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.363936510000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.701591220000000,  0.951259060000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.420156300000000,  0.333896870000000,  0.652813090000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.420156300000000,  0.333896870000000,  0.847186910000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.249667850000000,  0.298408780000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.268436600000000,  0.368321470000000,  0.055391400000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.268436600000000,  0.368321470000000,  0.444608600000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.666103130000000,  0.086259440000000,  0.847186910000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.666103130000000,  0.086259440000000,  0.652813090000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.048740940000000,  0.298408780000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.099884870000000,  0.368321470000000,  0.944608600000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.099884870000000,  0.368321470000000,  0.555391400000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.913740560000000,  0.333896870000000,  0.152813090000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.913740560000000,  0.333896870000000,  0.347186910000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.631678530000000,  0.731563400000000,  0.555391400000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.631678530000000,  0.731563400000000,  0.944608600000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.333333330000000,  0.666666670000000,  0.336847690000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.333333330000000,  0.666666670000000,  0.836847690000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.333333330000000,  0.666666670000000,  0.663152310000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.333333330000000,  0.666666670000000,  0.163152310000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.631678530000000,  0.900115130000000,  0.055391400000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.631678530000000,  0.900115130000000,  0.444608600000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.099884870000000,  0.731563400000000,  0.055391400000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.099884870000000,  0.731563400000000,  0.444608600000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.268436600000000,  0.900115130000000,  0.555391400000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.268436600000000,  0.900115130000000,  0.944608600000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.161675179915778,     0.093343208546967,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.186686417093934,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.049883360382236 ] # c*unit_cell:  lattice:  - [     6.185241300000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.092620650000000,     5.356576100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.046764939999999 ] # c  points:  - symbol: Ta # 1    coordinates: [  0.303660730000000,  0.331904490000000,  0.155803880000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 2    coordinates: [  0.303660730000000,  0.331904490000000,  0.344196120000000 ]    mass: 180.947880    reduced_to: 2  - symbol: Ta # 3    coordinates: [  0.028243750000000,  0.331904490000000,  0.655803880000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 4    coordinates: [  0.028243750000000,  0.331904490000000,  0.844196120000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 5    coordinates: [  0.668095510000000,  0.696339270000000,  0.844196120000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 6    coordinates: [  0.668095510000000,  0.696339270000000,  0.655803880000000 ]    mass: 180.947880    reduced_to: 6  - symbol: Ta # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 8  - symbol: Ta # 9    coordinates: [  0.668095510000000,  0.971756250000000,  0.155803880000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 10    coordinates: [  0.668095510000000,  0.971756250000000,  0.344196120000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 11    coordinates: [  0.028243750000000,  0.696339270000000,  0.155803880000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 12    coordinates: [  0.028243750000000,  0.696339270000000,  0.344196120000000 ]    mass: 180.947880    reduced_to: 12  - symbol: Ta # 13    coordinates: [  0.303660730000000,  0.971756250000000,  0.844196120000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.303660730000000,  0.971756250000000,  0.655803880000000 ]    mass: 180.947880    reduced_to: 14  - symbol: In # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 15  - symbol: In # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.913740560000000,  0.579843700000000,  0.652813090000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.913740560000000,  0.579843700000000,  0.847186910000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.048740940000000,  0.750332150000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.666103130000000,  0.579843700000000,  0.347186910000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.666103130000000,  0.579843700000000,  0.152813090000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.249667850000000,  0.951259060000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.420156300000000,  0.086259440000000,  0.152813090000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.420156300000000,  0.086259440000000,  0.347186910000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.701591220000000,  0.750332150000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.136063490000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.863936510000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.636063490000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.363936510000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.701591220000000,  0.951259060000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.420156300000000,  0.333896870000000,  0.652813090000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.420156300000000,  0.333896870000000,  0.847186910000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.249667850000000,  0.298408780000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.268436600000000,  0.368321470000000,  0.055391400000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.268436600000000,  0.368321470000000,  0.444608600000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.666103130000000,  0.086259440000000,  0.847186910000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.666103130000000,  0.086259440000000,  0.652813090000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.048740940000000,  0.298408780000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.099884870000000,  0.368321470000000,  0.944608600000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.099884870000000,  0.368321470000000,  0.555391400000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.913740560000000,  0.333896870000000,  0.152813090000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.913740560000000,  0.333896870000000,  0.347186910000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.631678530000000,  0.731563400000000,  0.555391400000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.631678530000000,  0.731563400000000,  0.944608600000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.333333330000000,  0.666666670000000,  0.336847690000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.333333330000000,  0.666666670000000,  0.836847690000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.333333330000000,  0.666666670000000,  0.663152310000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.333333330000000,  0.666666670000000,  0.163152310000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.631678530000000,  0.900115130000000,  0.055391400000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.631678530000000,  0.900115130000000,  0.444608600000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.099884870000000,  0.731563400000000,  0.055391400000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.099884870000000,  0.731563400000000,  0.444608600000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.268436600000000,  0.900115130000000,  0.555391400000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.268436600000000,  0.900115130000000,  0.944608600000000 ]    mass: 15.999400    reduced_to: 54supercell:  lattice:  - [     6.185241300000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.092620650000000,     5.356576100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.046764939999999 ] # c  points:  - symbol: Ta # 1    coordinates: [  0.303660730000000,  0.331904490000000,  0.155803880000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 2    coordinates: [  0.303660730000000,  0.331904490000000,  0.344196120000000 ]    mass: 180.947880    reduced_to: 2  - symbol: Ta # 3    coordinates: [  0.028243750000000,  0.331904490000000,  0.655803880000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 4    coordinates: [  0.028243750000000,  0.331904490000000,  0.844196120000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 5    coordinates: [  0.668095510000000,  0.696339270000000,  0.844196120000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 6    coordinates: [  0.668095510000000,  0.696339270000000,  0.655803880000000 ]    mass: 180.947880    reduced_to: 6  - symbol: Ta # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 8  - symbol: Ta # 9    coordinates: [  0.668095510000000,  0.971756250000000,  0.155803880000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 10    coordinates: [  0.668095510000000,  0.971756250000000,  0.344196120000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 11    coordinates: [  0.028243750000000,  0.696339270000000,  0.155803880000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 12    coordinates: [  0.028243750000000,  0.696339270000000,  0.344196120000000 ]    mass: 180.947880    reduced_to: 12  - symbol: Ta # 13    coordinates: [  0.303660730000000,  0.971756250000000,  0.844196120000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.303660730000000,  0.971756250000000,  0.655803880000000 ]    mass: 180.947880    reduced_to: 14  - symbol: In # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 15  - symbol: In # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.913740560000000,  0.579843700000000,  0.652813090000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.913740560000000,  0.579843700000000,  0.847186910000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.048740940000000,  0.750332150000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.666103130000000,  0.579843700000000,  0.347186910000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.666103130000000,  0.579843700000000,  0.152813090000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.249667850000000,  0.951259060000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.420156300000000,  0.086259440000000,  0.152813090000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.420156300000000,  0.086259440000000,  0.347186910000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.701591220000000,  0.750332150000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.136063490000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.863936510000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.636063490000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.363936510000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.701591220000000,  0.951259060000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.420156300000000,  0.333896870000000,  0.652813090000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.420156300000000,  0.333896870000000,  0.847186910000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.249667850000000,  0.298408780000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.268436600000000,  0.368321470000000,  0.055391400000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.268436600000000,  0.368321470000000,  0.444608600000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.666103130000000,  0.086259440000000,  0.847186910000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.666103130000000,  0.086259440000000,  0.652813090000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.048740940000000,  0.298408780000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.099884870000000,  0.368321470000000,  0.944608600000000 ]    mass: 15.999400    reduced_to: 39  - 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