# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/659cb453-bd7a-4920-8127-4fa324632e72/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 TaCuO3 / C2/m (12) / materials id 756050](https://mdr.nims.go.jp/datasets/5c58d5b3-9339-4dd1-ad20-2f4463c43202)

## 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: "C2/m"  number: 12  Hall_symbol: "-C 2y"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.755200570000000,    -4.263484730000000,     0.008282355000000 ] # a  - [     4.755200570000000,     4.263484730000000,     0.008282355000000 ] # b  - [    -0.015757530000000,     0.000000000000000,     6.743996150000000 ] # c  points:  - symbol: Ta # 1    coordinates: [  0.251002100000000,  0.251002100000000,  0.231034050000000 ]    mass: 180.947880  - symbol: Ta # 2    coordinates: [  0.799629160000000,  0.200370840000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 3    coordinates: [  0.200370840000000,  0.799629160000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 4    coordinates: [  0.748997900000000,  0.748997900000000,  0.768965950000000 ]    mass: 180.947880  - symbol: Cu # 5    coordinates: [  0.215246830000000,  0.215246830000000,  0.702067080000000 ]    mass: 63.546000  - symbol: Cu # 6    coordinates: [  0.848821540000000,  0.151178460000000,  0.500000000000000 ]    mass: 63.546000  - symbol: Cu # 7    coordinates: [  0.151178460000000,  0.848821540000000,  0.500000000000000 ]    mass: 63.546000  - symbol: Cu # 8    coordinates: [  0.784753170000000,  0.784753170000000,  0.297932920000000 ]    mass: 63.546000  - symbol: O  # 9    coordinates: [  0.128649770000000,  0.128649770000000,  0.943915660000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.319597710000000,  0.319597710000000,  0.482249680000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.529048100000000,  0.207078200000000,  0.108851620000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.207078200000000,  0.529048100000000,  0.108851620000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.740771200000000,  0.068677340000000,  0.740044170000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.068677340000000,  0.740771200000000,  0.740044170000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.259228800000000,  0.931322660000000,  0.259955830000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.931322660000000,  0.259228800000000,  0.259955830000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.470951900000000,  0.792921800000000,  0.891148380000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.792921800000000,  0.470951900000000,  0.891148380000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.680402290000000,  0.680402290000000,  0.517750320000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.871350230000000,  0.871350230000000,  0.056084340000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.105147607935504,    -0.117274959725257,     0.000245680239078 ] # a*  - [     0.105147607935504,     0.117274959725257,     0.000245680239078 ] # b*  - [    -0.000258265217522,     0.000000000000000,     0.148279433756511 ] # c*unit_cell:  lattice:  - [     9.510401140000001,     0.000000000000000,     0.016564710000000 ] # a  - [     0.000000000000000,     8.526969460000000,     0.000000000000000 ] # b  - [    -0.015757530000000,     0.000000000000000,     6.743996150000000 ] # c  points:  - symbol: Ta # 1    coordinates: [  0.251002100000000,  0.000000000000000,  0.231034050000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 2    coordinates: [  0.500000000000000,  0.700370840000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 2  - symbol: Ta # 3    coordinates: [  0.500000000000000,  0.299629160000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 4    coordinates: [  0.748997900000000,  0.000000000000000,  0.768965950000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 5    coordinates: [  0.751002100000000,  0.500000000000000,  0.231034050000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 6    coordinates: [  0.000000000000000,  0.200370840000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 2  - symbol: Ta # 7    coordinates: [  0.000000000000000,  0.799629160000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 8    coordinates: [  0.248997900000000,  0.500000000000000,  0.768965950000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Cu # 9    coordinates: [  0.215246830000000,  0.000000000000000,  0.702067080000000 ]    mass: 63.546000    reduced_to: 9  - symbol: Cu # 10    coordinates: [  0.500000000000000,  0.651178460000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 10  - symbol: Cu # 11    coordinates: [  0.500000000000000,  0.348821540000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 11  - symbol: Cu # 12    coordinates: [  0.784753170000000,  0.000000000000000,  0.297932920000000 ]    mass: 63.546000    reduced_to: 12  - symbol: Cu # 13    coordinates: [  0.715246830000000,  0.500000000000000,  0.702067080000000 ]    mass: 63.546000    reduced_to: 9  - symbol: Cu # 14    coordinates: [  0.000000000000000,  0.151178460000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 10  - symbol: Cu # 15    coordinates: [  0.000000000000000,  0.848821540000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 11  - symbol: Cu # 16    coordinates: [  0.284753170000000,  0.500000000000000,  0.297932920000000 ]    mass: 63.546000    reduced_to: 12  - symbol: O  # 17    coordinates: [  0.128649770000000,  0.000000000000000,  0.943915660000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.319597710000000,  0.000000000000000,  0.482249680000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.368063150000000,  0.839015050000000,  0.108851620000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.368063150000000,  0.160984950000000,  0.108851620000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.404724270000000,  0.663953070000000,  0.740044170000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.404724270000000,  0.336046930000000,  0.740044170000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.595275730000000,  0.336046930000000,  0.259955830000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.595275730000000,  0.663953070000000,  0.259955830000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.631936850000000,  0.160984950000000,  0.891148380000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.631936850000000,  0.839015050000000,  0.891148380000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.680402290000000,  0.000000000000000,  0.517750320000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.871350230000000,  0.000000000000000,  0.056084340000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.628649770000000,  0.500000000000000,  0.943915660000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.819597710000000,  0.500000000000000,  0.482249680000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.868063150000000,  0.339015050000000,  0.108851620000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.868063150000000,  0.660984950000000,  0.108851620000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.904724270000000,  0.163953070000000,  0.740044170000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.904724270000000,  0.836046930000000,  0.740044170000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.095275730000000,  0.836046930000000,  0.259955830000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.095275730000000,  0.163953070000000,  0.259955830000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.131936850000000,  0.660984950000000,  0.891148380000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.131936850000000,  0.339015050000000,  0.891148380000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.180402290000000,  0.500000000000000,  0.517750320000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.371350230000000,  0.500000000000000,  0.056084340000000 ]    mass: 15.999400    reduced_to: 28supercell:  lattice:  - [     9.510401140000001,     0.000000000000000,     0.016564710000000 ] # a  - [     0.000000000000000,     8.526969460000000,     0.000000000000000 ] # b  - [    -0.031515060000000,     0.000000000000000,    13.487992300000000 ] # c  points:  - symbol: Ta # 1    coordinates: [  0.251002100000000,  0.000000000000000,  0.115517025000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 2    coordinates: [  0.251002100000000,  0.000000000000000,  0.615517025000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 3    coordinates: [  0.500000000000000,  0.700370840000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 4    coordinates: [  0.500000000000000,  0.700370840000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 5    coordinates: [  0.500000000000000,  0.299629160000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 6    coordinates: [  0.500000000000000,  0.299629160000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 7    coordinates: [  0.748997900000000,  0.000000000000000,  0.384482975000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 8    coordinates: [  0.748997900000000,  0.000000000000000,  0.884482975000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 9    coordinates: [  0.751002100000000,  0.500000000000000,  0.115517025000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 10    coordinates: [  0.751002100000000,  0.500000000000000,  0.615517025000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 11    coordinates: [  0.000000000000000,  0.200370840000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 12    coordinates: [  0.000000000000000,  0.200370840000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 13    coordinates: [  0.000000000000000,  0.799629160000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 14    coordinates: [  0.000000000000000,  0.799629160000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 15    coordinates: [  0.248997900000000,  0.500000000000000,  0.384482975000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 16    coordinates: [  0.248997900000000,  0.500000000000000,  0.884482975000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Cu # 17    coordinates: [  0.215246830000000,  0.000000000000000,  0.351033540000000 ]    mass: 63.546000    reduced_to: 17  - symbol: Cu # 18    coordinates: [  0.215246830000000,  0.000000000000000,  0.851033540000000 ]    mass: 63.546000    reduced_to: 17  - symbol: Cu # 19    coordinates: [  0.500000000000000,  0.651178460000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 19  - symbol: Cu # 20    coordinates: [  0.500000000000000,  0.651178460000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 19  - symbol: Cu # 21    coordinates: [  0.500000000000000,  0.348821540000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 21  - symbol: Cu # 22    coordinates: [  0.500000000000000,  0.348821540000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 21  - symbol: Cu # 23    coordinates: [  0.784753170000000,  0.000000000000000,  0.148966460000000 ]    mass: 63.546000    reduced_to: 23  - symbol: Cu # 24    coordinates: [  0.784753170000000,  0.000000000000000,  0.648966460000000 ]    mass: 63.546000    reduced_to: 23  - symbol: Cu # 25    coordinates: [  0.715246830000000,  0.500000000000000,  0.351033540000000 ]    mass: 63.546000    reduced_to: 17  - symbol: Cu # 26    coordinates: [  0.715246830000000,  0.500000000000000,  0.851033540000000 ]    mass: 63.546000    reduced_to: 17  - symbol: Cu # 27    coordinates: [  0.000000000000000,  0.151178460000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 19  - symbol: Cu # 28    coordinates: [  0.000000000000000,  0.151178460000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 19  - symbol: Cu # 29    coordinates: [  0.000000000000000,  0.848821540000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 21  - symbol: Cu # 30    coordinates: [  0.000000000000000,  0.848821540000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 21  - symbol: Cu # 31    coordinates: [  0.284753170000000,  0.500000000000000,  0.148966460000000 ]    mass: 63.546000    reduced_to: 23  - symbol: Cu # 32    coordinates: [  0.284753170000000,  0.500000000000000,  0.648966460000000 ]    mass: 63.546000    reduced_to: 23  - symbol: O  # 33    coordinates: [  0.128649770000000,  0.000000000000000,  0.471957830000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.128649770000000,  0.000000000000000,  0.971957830000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.319597710000000,  0.000000000000000,  0.241124840000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.319597710000000,  0.000000000000000,  0.741124840000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.368063150000000,  0.839015050000000,  0.054425810000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.368063150000000,  0.839015050000000,  0.554425810000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.368063150000000,  0.160984950000000,  0.054425810000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.368063150000000,  0.160984950000000,  0.554425810000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.404724270000000,  0.663953070000000,  0.370022085000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.404724270000000,  0.663953070000000,  0.870022085000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.404724270000000,  0.336046930000000,  0.370022085000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.404724270000000,  0.336046930000000,  0.870022085000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.595275730000000,  0.336046930000000,  0.129977915000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.595275730000000,  0.336046930000000,  0.629977915000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.595275730000000,  0.663953070000000,  0.129977915000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.595275730000000,  0.663953070000000,  0.629977915000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.631936850000000,  0.160984950000000,  0.445574190000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.631936850000000,  0.160984950000000,  0.945574190000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.631936850000000,  0.839015050000000,  0.445574190000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.631936850000000,  0.839015050000000,  0.945574190000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.680402290000000,  0.000000000000000,  0.258875160000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.680402290000000,  0.000000000000000,  0.758875160000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.871350230000000,  0.000000000000000,  0.028042170000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.871350230000000,  0.000000000000000,  0.528042170000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.628649770000000,  0.500000000000000,  0.471957830000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.628649770000000,  0.500000000000000,  0.971957830000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.819597710000000,  0.500000000000000,  0.241124840000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.819597710000000,  0.500000000000000,  0.741124840000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 61    coordinates: [  0.868063150000000,  0.339015050000000,  0.054425810000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.868063150000000,  0.339015050000000,  0.554425810000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.868063150000000,  0.660984950000000,  0.054425810000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.868063150000000,  0.660984950000000,  0.554425810000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 65    coordinates: [  0.904724270000000,  0.163953070000000,  0.370022085000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.904724270000000,  0.163953070000000,  0.870022085000000 ]    mass: 15.999400    reduced_to: 41  - 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