# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/977b15ef-f841-4384-b62b-36a6f0dc9085/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 PH6NO2 / Cmme (67) / materials id 760489](https://mdr.nims.go.jp/datasets/60c6c15c-7adc-4b04-8748-82d5e0cd17d9)

## 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: "Cmme"  number: 67  Hall_symbol: "-C 2b 2"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:  - [     3.688580420000000,    -5.766017920000000,     0.000000000000000 ] # a  - [     3.688580420000000,     5.766017920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.933430280000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.750000000000000,  0.250000000000000,  0.040367610000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.959632390000000 ]    mass: 30.973762  - symbol: H  # 3    coordinates: [  0.219268810000000,  0.113432810000000,  0.348150230000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.113432810000000,  0.219268810000000,  0.651849770000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.280731190000000,  0.386567190000000,  0.348150230000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.386567190000000,  0.280731190000000,  0.651849770000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.598372410000000,  0.098372410000000,  0.265798860000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.098372410000000,  0.598372410000000,  0.734201140000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.901627590000000,  0.401627590000000,  0.265798860000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.401627590000000,  0.901627590000000,  0.734201140000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.613432810000000,  0.719268810000000,  0.348150230000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.719268810000000,  0.613432810000000,  0.651849770000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.780731190000000,  0.886567190000000,  0.651849770000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.886567190000000,  0.780731190000000,  0.348150230000000 ]    mass: 1.007940  - symbol: N  # 15    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 14.006700  - symbol: N  # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 14.006700  - symbol: O  # 17    coordinates: [  0.863653780000000,  0.136346220000000,  0.844065140000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.136346220000000,  0.863653780000000,  0.155934860000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.636346220000000,  0.363653780000000,  0.844065140000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.363653780000000,  0.636346220000000,  0.155934860000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.135553503805673,    -0.086714957694755,     0.000000000000000 ] # a*  - [     0.135553503805673,     0.086714957694755,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.254231021987251 ] # c*unit_cell:  lattice:  - [     7.377160840000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.532035840000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.933430280000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.000000000000000,  0.250000000000000,  0.040367610000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.000000000000000,  0.750000000000000,  0.959632390000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.500000000000000,  0.750000000000000,  0.040367610000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 4    coordinates: [  0.500000000000000,  0.250000000000000,  0.959632390000000 ]    mass: 30.973762    reduced_to: 2  - symbol: H  # 5    coordinates: [  0.666350810000000,  0.447082000000000,  0.348150230000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.666350810000000,  0.552918000000000,  0.651849770000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.833649190000000,  0.552918000000000,  0.348150230000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.833649190000000,  0.447082000000000,  0.651849770000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.848372410000000,  0.250000000000000,  0.265798860000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.848372410000000,  0.750000000000000,  0.734201140000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.151627590000000,  0.250000000000000,  0.265798860000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.151627590000000,  0.750000000000000,  0.734201140000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.166350810000000,  0.552918000000000,  0.348150230000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.166350810000000,  0.447082000000000,  0.651849770000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.333649190000000,  0.552918000000000,  0.651849770000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.333649190000000,  0.447082000000000,  0.348150230000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.166350810000000,  0.947082000000000,  0.348150230000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 18    coordinates: [  0.166350810000000,  0.052918000000000,  0.651849770000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 19    coordinates: [  0.333649190000000,  0.052918000000000,  0.348150230000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 20    coordinates: [  0.333649190000000,  0.947082000000000,  0.651849770000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 21    coordinates: [  0.348372410000000,  0.750000000000000,  0.265798860000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 22    coordinates: [  0.348372410000000,  0.250000000000000,  0.734201140000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.651627590000000,  0.750000000000000,  0.265798860000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.651627590000000,  0.250000000000000,  0.734201140000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 25    coordinates: [  0.666350810000000,  0.052918000000000,  0.348150230000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 26    coordinates: [  0.666350810000000,  0.947082000000000,  0.651849770000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 27    coordinates: [  0.833649190000000,  0.052918000000000,  0.651849770000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 28    coordinates: [  0.833649190000000,  0.947082000000000,  0.348150230000000 ]    mass: 1.007940    reduced_to: 16  - symbol: N  # 29    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 30    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 30  - symbol: N  # 31    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 32    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 30  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.136346220000000,  0.844065140000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.863653780000000,  0.155934860000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.363653780000000,  0.844065140000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.636346220000000,  0.155934860000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.500000000000000,  0.636346220000000,  0.844065140000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.363653780000000,  0.155934860000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 39    coordinates: [  0.500000000000000,  0.863653780000000,  0.844065140000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.136346220000000,  0.155934860000000 ]    mass: 15.999400    reduced_to: 36supercell:  lattice:  - [     7.377160840000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.532035840000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.866860560000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.000000000000000,  0.250000000000000,  0.020183805000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.000000000000000,  0.250000000000000,  0.520183805000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 3    coordinates: [  0.000000000000000,  0.750000000000000,  0.479816195000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.000000000000000,  0.750000000000000,  0.979816195000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 5    coordinates: [  0.500000000000000,  0.750000000000000,  0.020183805000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 6    coordinates: [  0.500000000000000,  0.750000000000000,  0.520183805000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 7    coordinates: [  0.500000000000000,  0.250000000000000,  0.479816195000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 8    coordinates: [  0.500000000000000,  0.250000000000000,  0.979816195000000 ]    mass: 30.973762    reduced_to: 3  - symbol: H  # 9    coordinates: [  0.666350810000000,  0.447082000000000,  0.174075115000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.666350810000000,  0.447082000000000,  0.674075115000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 11    coordinates: [  0.666350810000000,  0.552918000000000,  0.325924885000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.666350810000000,  0.552918000000000,  0.825924885000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 13    coordinates: [  0.833649190000000,  0.552918000000000,  0.174075115000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.833649190000000,  0.552918000000000,  0.674075115000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 15    coordinates: [  0.833649190000000,  0.447082000000000,  0.325924885000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.833649190000000,  0.447082000000000,  0.825924885000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 17    coordinates: [  0.848372410000000,  0.250000000000000,  0.132899430000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.848372410000000,  0.250000000000000,  0.632899430000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.848372410000000,  0.750000000000000,  0.367100570000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.848372410000000,  0.750000000000000,  0.867100570000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.151627590000000,  0.250000000000000,  0.132899430000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.151627590000000,  0.250000000000000,  0.632899430000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.151627590000000,  0.750000000000000,  0.367100570000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.151627590000000,  0.750000000000000,  0.867100570000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.166350810000000,  0.552918000000000,  0.174075115000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.166350810000000,  0.552918000000000,  0.674075115000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.166350810000000,  0.447082000000000,  0.325924885000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.166350810000000,  0.447082000000000,  0.825924885000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 29    coordinates: [  0.333649190000000,  0.552918000000000,  0.325924885000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.333649190000000,  0.552918000000000,  0.825924885000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 31    coordinates: [  0.333649190000000,  0.447082000000000,  0.174075115000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.333649190000000,  0.447082000000000,  0.674075115000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 33    coordinates: [  0.166350810000000,  0.947082000000000,  0.174075115000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 34    coordinates: [  0.166350810000000,  0.947082000000000,  0.674075115000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 35    coordinates: [  0.166350810000000,  0.052918000000000,  0.325924885000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 36    coordinates: [  0.166350810000000,  0.052918000000000,  0.825924885000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 37    coordinates: [  0.333649190000000,  0.052918000000000,  0.174075115000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 38    coordinates: [  0.333649190000000,  0.052918000000000,  0.674075115000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 39    coordinates: [  0.333649190000000,  0.947082000000000,  0.325924885000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 40    coordinates: [  0.333649190000000,  0.947082000000000,  0.825924885000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 41    coordinates: [  0.348372410000000,  0.750000000000000,  0.132899430000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 42    coordinates: [  0.348372410000000,  0.750000000000000,  0.632899430000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 43    coordinates: [  0.348372410000000,  0.250000000000000,  0.367100570000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 44    coordinates: [  0.348372410000000,  0.250000000000000,  0.867100570000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 45    coordinates: [  0.651627590000000,  0.750000000000000,  0.132899430000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 46    coordinates: [  0.651627590000000,  0.750000000000000,  0.632899430000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 47    coordinates: [  0.651627590000000,  0.250000000000000,  0.367100570000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 48    coordinates: [  0.651627590000000,  0.250000000000000,  0.867100570000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 49    coordinates: [  0.666350810000000,  0.052918000000000,  0.174075115000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 50    coordinates: [  0.666350810000000,  0.052918000000000,  0.674075115000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 51    coordinates: [  0.666350810000000,  0.947082000000000,  0.325924885000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 52    coordinates: [  0.666350810000000,  0.947082000000000,  0.825924885000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 53    coordinates: [  0.833649190000000,  0.052918000000000,  0.325924885000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 54    coordinates: [  0.833649190000000,  0.052918000000000,  0.825924885000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 55    coordinates: [  0.833649190000000,  0.947082000000000,  0.174075115000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 56    coordinates: [  0.833649190000000,  0.947082000000000,  0.674075115000000 ]    mass: 1.007940    reduced_to: 31  - symbol: N  # 57    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 58    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 59    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 59  - symbol: N  # 60    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 59  - symbol: N  # 61    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 62    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 63    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 59  - symbol: N  # 64    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 59  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.136346220000000,  0.422032570000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.000000000000000,  0.136346220000000,  0.922032570000000 ]    mass: 15.999400    reduced_to: 65  - 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