# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3c595723-3924-4613-9ca5-e191e99c68e6/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 Hf3N2O3 / Cm (8) / materials id 761033](https://mdr.nims.go.jp/datasets/f04840c3-ccc6-479e-9082-8b77b7419f75)

## 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: "Cm"  number: 8  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,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.199437475000000,    -2.008817895000000,    -0.002071045000000 ] # a  - [     5.199437475000000,     2.008817895000000,    -0.002071045000000 ] # b  - [    -0.061628980000000,     0.000000000000000,    10.454149400000000 ] # c  points:  - symbol: Hf # 1    coordinates: [  0.144701480000000,  0.144701480000000,  0.565188950000000 ]    mass: 178.490000  - symbol: Hf # 2    coordinates: [  0.147439370000000,  0.147439370000000,  0.937188390000000 ]    mass: 178.490000  - symbol: Hf # 3    coordinates: [  0.193263020000000,  0.193263020000000,  0.248153840000000 ]    mass: 178.490000  - symbol: Hf # 4    coordinates: [  0.807540070000000,  0.807540070000000,  0.756078130000000 ]    mass: 178.490000  - symbol: Hf # 5    coordinates: [  0.858553050000000,  0.858553050000000,  0.058799040000000 ]    mass: 178.490000  - symbol: Hf # 6    coordinates: [  0.860795170000000,  0.860795170000000,  0.437561230000000 ]    mass: 178.490000  - symbol: N  # 7    coordinates: [  0.299290150000000,  0.299290150000000,  0.427254040000000 ]    mass: 14.006700  - symbol: N  # 8    coordinates: [  0.304506730000000,  0.304506730000000,  0.081260190000000 ]    mass: 14.006700  - symbol: N  # 9    coordinates: [  0.238049430000000,  0.238049430000000,  0.744488550000000 ]    mass: 14.006700  - symbol: N  # 10    coordinates: [  0.701382570000000,  0.701382570000000,  0.926062600000000 ]    mass: 14.006700  - symbol: O  # 11    coordinates: [  0.046363100000000,  0.046363100000000,  0.116559030000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.042386400000000,  0.042386400000000,  0.380927830000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.952733300000000,  0.952733300000000,  0.612895620000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.956513490000000,  0.956513490000000,  0.883905510000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.692356940000000,  0.692356940000000,  0.571040480000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.754125210000000,  0.754125210000000,  0.252637570000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.096164474809371,    -0.248902601497385,     0.000566905854123 ] # a*  - [     0.096164474809371,     0.248902601497385,     0.000566905854123 ] # b*  - [     0.000038101799986,     0.000000000000000,     0.095656022303935 ] # c*unit_cell:  lattice:  - [    10.398874950000000,     0.000000000000000,    -0.004142090000000 ] # a  - [     0.000000000000000,     4.017635790000000,     0.000000000000000 ] # b  - [    -0.061628980000000,     0.000000000000000,    10.454149400000000 ] # c  points:  - symbol: Hf # 1    coordinates: [  0.144701480000000,  0.000000000000000,  0.565188950000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 2    coordinates: [  0.147439370000000,  0.000000000000000,  0.937188390000000 ]    mass: 178.490000    reduced_to: 2  - symbol: Hf # 3    coordinates: [  0.193263020000000,  0.000000000000000,  0.248153840000000 ]    mass: 178.490000    reduced_to: 3  - symbol: Hf # 4    coordinates: [  0.307540070000000,  0.500000000000000,  0.756078130000000 ]    mass: 178.490000    reduced_to: 4  - symbol: Hf # 5    coordinates: [  0.358553050000000,  0.500000000000000,  0.058799040000000 ]    mass: 178.490000    reduced_to: 5  - symbol: Hf # 6    coordinates: [  0.360795170000000,  0.500000000000000,  0.437561230000000 ]    mass: 178.490000    reduced_to: 6  - symbol: Hf # 7    coordinates: [  0.644701480000000,  0.500000000000000,  0.565188950000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 8    coordinates: [  0.647439370000000,  0.500000000000000,  0.937188390000000 ]    mass: 178.490000    reduced_to: 2  - symbol: Hf # 9    coordinates: [  0.693263020000000,  0.500000000000000,  0.248153840000000 ]    mass: 178.490000    reduced_to: 3  - symbol: Hf # 10    coordinates: [  0.807540070000000,  0.000000000000000,  0.756078130000000 ]    mass: 178.490000    reduced_to: 4  - symbol: Hf # 11    coordinates: [  0.858553050000000,  0.000000000000000,  0.058799040000000 ]    mass: 178.490000    reduced_to: 5  - symbol: Hf # 12    coordinates: [  0.860795170000000,  0.000000000000000,  0.437561230000000 ]    mass: 178.490000    reduced_to: 6  - symbol: N  # 13    coordinates: [  0.299290150000000,  0.000000000000000,  0.427254040000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 14    coordinates: [  0.304506730000000,  0.000000000000000,  0.081260190000000 ]    mass: 14.006700    reduced_to: 14  - symbol: N  # 15    coordinates: [  0.238049430000000,  0.000000000000000,  0.744488550000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 16    coordinates: [  0.201382570000000,  0.500000000000000,  0.926062600000000 ]    mass: 14.006700    reduced_to: 16  - symbol: N  # 17    coordinates: [  0.799290150000000,  0.500000000000000,  0.427254040000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 18    coordinates: [  0.804506730000000,  0.500000000000000,  0.081260190000000 ]    mass: 14.006700    reduced_to: 14  - symbol: N  # 19    coordinates: [  0.738049430000000,  0.500000000000000,  0.744488550000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 20    coordinates: [  0.701382570000000,  0.000000000000000,  0.926062600000000 ]    mass: 14.006700    reduced_to: 16  - symbol: O  # 21    coordinates: [  0.046363100000000,  0.000000000000000,  0.116559030000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.042386400000000,  0.000000000000000,  0.380927830000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.452733300000000,  0.500000000000000,  0.612895620000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.456513490000000,  0.500000000000000,  0.883905510000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.192356940000000,  0.500000000000000,  0.571040480000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.254125210000000,  0.500000000000000,  0.252637570000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.546363100000000,  0.500000000000000,  0.116559030000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 28    coordinates: [  0.542386400000000,  0.500000000000000,  0.380927830000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 29    coordinates: [  0.952733300000000,  0.000000000000000,  0.612895620000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 30    coordinates: [  0.956513490000000,  0.000000000000000,  0.883905510000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 31    coordinates: [  0.692356940000000,  0.000000000000000,  0.571040480000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.754125210000000,  0.000000000000000,  0.252637570000000 ]    mass: 15.999400    reduced_to: 26supercell:  lattice:  - [    10.398874950000000,     0.000000000000000,    -0.004142090000000 ] # a  - [     0.000000000000000,    12.052907370000000,     0.000000000000000 ] # b  - [    -0.061628980000000,     0.000000000000000,    10.454149400000000 ] # c  points:  - symbol: Hf # 1    coordinates: [  0.144701480000000,  0.000000000000000,  0.565188950000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 2    coordinates: [  0.144701480000000,  0.333333333333333,  0.565188950000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 3    coordinates: [  0.144701480000000,  0.666666666666667,  0.565188950000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 4    coordinates: [  0.147439370000000,  0.000000000000000,  0.937188390000000 ]    mass: 178.490000    reduced_to: 4  - symbol: Hf # 5    coordinates: [  0.147439370000000,  0.333333333333333,  0.937188390000000 ]    mass: 178.490000    reduced_to: 4  - symbol: Hf # 6    coordinates: [  0.147439370000000,  0.666666666666667,  0.937188390000000 ]    mass: 178.490000    reduced_to: 4  - symbol: Hf # 7    coordinates: [  0.193263020000000,  0.000000000000000,  0.248153840000000 ]    mass: 178.490000    reduced_to: 7  - symbol: Hf # 8    coordinates: [  0.193263020000000,  0.333333333333333,  0.248153840000000 ]    mass: 178.490000    reduced_to: 7  - symbol: Hf # 9    coordinates: [  0.193263020000000,  0.666666666666667,  0.248153840000000 ]    mass: 178.490000    reduced_to: 7  - symbol: Hf # 10    coordinates: [  0.307540070000000,  0.166666666666667,  0.756078130000000 ]    mass: 178.490000    reduced_to: 10  - symbol: Hf # 11    coordinates: [  0.307540070000000,  0.500000000000000,  0.756078130000000 ]    mass: 178.490000    reduced_to: 10  - symbol: Hf # 12    coordinates: [  0.307540070000000,  0.833333333333333,  0.756078130000000 ]    mass: 178.490000    reduced_to: 10  - symbol: Hf # 13    coordinates: [  0.358553050000000,  0.166666666666667,  0.058799040000000 ]    mass: 178.490000    reduced_to: 13  - symbol: Hf # 14    coordinates: [  0.358553050000000,  0.500000000000000,  0.058799040000000 ]    mass: 178.490000    reduced_to: 13  - symbol: Hf # 15    coordinates: [  0.358553050000000,  0.833333333333333,  0.058799040000000 ]    mass: 178.490000    reduced_to: 13  - symbol: Hf # 16    coordinates: [  0.360795170000000,  0.166666666666667,  0.437561230000000 ]    mass: 178.490000    reduced_to: 16  - symbol: Hf # 17    coordinates: [  0.360795170000000,  0.500000000000000,  0.437561230000000 ]    mass: 178.490000    reduced_to: 16  - symbol: Hf # 18    coordinates: [  0.360795170000000,  0.833333333333333,  0.437561230000000 ]    mass: 178.490000    reduced_to: 16  - symbol: Hf # 19    coordinates: [  0.644701480000000,  0.166666666666667,  0.565188950000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 20    coordinates: [  0.644701480000000,  0.500000000000000,  0.565188950000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 21    coordinates: [  0.644701480000000,  0.833333333333333,  0.565188950000000 ]    mass: 178.490000    reduced_to: 1  - symbol: Hf # 22    coordinates: [  0.647439370000000,  0.166666666666667,  0.937188390000000 ]    mass: 178.490000    reduced_to: 4  - symbol: Hf # 23    coordinates: [  0.647439370000000,  0.500000000000000,  0.937188390000000 ]    mass: 178.490000    reduced_to: 4  - symbol: Hf # 24    coordinates: [  0.647439370000000,  0.833333333333333,  0.937188390000000 ]    mass: 178.490000    reduced_to: 4  - symbol: Hf # 25    coordinates: [  0.693263020000000,  0.166666666666667,  0.248153840000000 ]    mass: 178.490000    reduced_to: 7  - symbol: Hf # 26    coordinates: [  0.693263020000000,  0.500000000000000,  0.248153840000000 ]    mass: 178.490000    reduced_to: 7  - symbol: Hf # 27    coordinates: [  0.693263020000000,  0.833333333333333,  0.248153840000000 ]    mass: 178.490000    reduced_to: 7  - symbol: Hf # 28    coordinates: [  0.807540070000000,  0.000000000000000,  0.756078130000000 ]    mass: 178.490000    reduced_to: 10  - symbol: Hf # 29    coordinates: [  0.807540070000000,  0.333333333333333,  0.756078130000000 ]    mass: 178.490000    reduced_to: 10  - symbol: Hf # 30    coordinates: [  0.807540070000000,  0.666666666666667,  0.756078130000000 ]    mass: 178.490000    reduced_to: 10  - symbol: Hf # 31    coordinates: [  0.858553050000000,  0.000000000000000,  0.058799040000000 ]    mass: 178.490000    reduced_to: 13  - symbol: Hf # 32    coordinates: [  0.858553050000000,  0.333333333333333,  0.058799040000000 ]    mass: 178.490000    reduced_to: 13  - symbol: Hf # 33    coordinates: [  0.858553050000000,  0.666666666666667,  0.058799040000000 ]    mass: 178.490000    reduced_to: 13  - symbol: Hf # 34    coordinates: [  0.860795170000000,  0.000000000000000,  0.437561230000000 ]    mass: 178.490000    reduced_to: 16  - symbol: Hf # 35    coordinates: [  0.860795170000000,  0.333333333333333,  0.437561230000000 ]    mass: 178.490000    reduced_to: 16  - symbol: Hf # 36    coordinates: [  0.860795170000000,  0.666666666666667,  0.437561230000000 ]    mass: 178.490000    reduced_to: 16  - symbol: N  # 37    coordinates: [  0.299290150000000,  0.000000000000000,  0.427254040000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.299290150000000,  0.333333333333333,  0.427254040000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 39    coordinates: [  0.299290150000000,  0.666666666666667,  0.427254040000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 40    coordinates: [  0.304506730000000,  0.000000000000000,  0.081260190000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 41    coordinates: [  0.304506730000000,  0.333333333333333,  0.081260190000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 42    coordinates: [  0.304506730000000,  0.666666666666667,  0.081260190000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 43    coordinates: [  0.238049430000000,  0.000000000000000,  0.744488550000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 44    coordinates: [  0.238049430000000,  0.333333333333333,  0.744488550000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 45    coordinates: [  0.238049430000000,  0.666666666666667,  0.744488550000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 46    coordinates: [  0.201382570000000,  0.166666666666667,  0.926062600000000 ]    mass: 14.006700    reduced_to: 46  - symbol: N  # 47    coordinates: [  0.201382570000000,  0.500000000000000,  0.926062600000000 ]    mass: 14.006700    reduced_to: 46  - symbol: N  # 48    coordinates: [  0.201382570000000,  0.833333333333333,  0.926062600000000 ]    mass: 14.006700    reduced_to: 46  - symbol: N  # 49    coordinates: [  0.799290150000000,  0.166666666666667,  0.427254040000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 50    coordinates: [  0.799290150000000,  0.500000000000000,  0.427254040000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 51    coordinates: [  0.799290150000000,  0.833333333333333,  0.427254040000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 52    coordinates: [  0.804506730000000,  0.166666666666667,  0.081260190000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 53    coordinates: [  0.804506730000000,  0.500000000000000,  0.081260190000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 54    coordinates: [  0.804506730000000,  0.833333333333333,  0.081260190000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 55    coordinates: [  0.738049430000000,  0.166666666666667,  0.744488550000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 56    coordinates: [  0.738049430000000,  0.500000000000000,  0.744488550000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 57    coordinates: [  0.738049430000000,  0.833333333333333,  0.744488550000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 58    coordinates: [  0.701382570000000,  0.000000000000000,  0.926062600000000 ]    mass: 14.006700    reduced_to: 46  - symbol: N  # 59    coordinates: [  0.701382570000000,  0.333333333333333,  0.926062600000000 ]    mass: 14.006700    reduced_to: 46  - symbol: N  # 60    coordinates: [  0.701382570000000,  0.666666666666667,  0.926062600000000 ]    mass: 14.006700    reduced_to: 46  - symbol: O  # 61    coordinates: [  0.046363100000000,  0.000000000000000,  0.116559030000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.046363100000000,  0.333333333333333,  0.116559030000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.046363100000000,  0.666666666666667,  0.116559030000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.042386400000000,  0.000000000000000,  0.380927830000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.042386400000000,  0.333333333333333,  0.380927830000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 66    coordinates: [  0.042386400000000,  0.666666666666667,  0.380927830000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 67    coordinates: [  0.452733300000000,  0.166666666666667,  0.612895620000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.452733300000000,  0.500000000000000,  0.612895620000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 69    coordinates: [  0.452733300000000,  0.833333333333333,  0.612895620000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 70    coordinates: [  0.456513490000000,  0.166666666666667,  0.883905510000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.456513490000000,  0.500000000000000,  0.883905510000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 72    coordinates: [  0.456513490000000,  0.833333333333333,  0.883905510000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 73    coordinates: [  0.192356940000000,  0.166666666666667,  0.571040480000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.192356940000000,  0.500000000000000,  0.571040480000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.192356940000000,  0.833333333333333,  0.571040480000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.254125210000000,  0.166666666666667,  0.252637570000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.254125210000000,  0.500000000000000,  0.252637570000000 ]    mass: 15.999400    reduced_to: 76  - 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