# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b7421633-6771-4dc9-ac68-9c8098a99630/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 AlP3(HO2)6 / P2/c (13) / materials id 556596](https://mdr.nims.go.jp/datasets/a2fb2868-7c0a-43e9-8108-7d5cb5de9691)

## 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: "P2/c"  number: 13  Hall_symbol: "-P 2yc"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.689271450000000,     0.000000000000000,    -0.091169530000000 ] # a  - [     0.000000000000000,     4.853314820000000,     0.000000000000000 ] # b  - [    -1.198042840000000,     0.000000000000000,    11.739152380000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: P  # 3    coordinates: [  0.500000000000000,  0.237362230000000,  0.250000000000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.271810400000000,  0.496218230000000,  0.903508800000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.500000000000000,  0.762637770000000,  0.750000000000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.728189600000000,  0.496218230000000,  0.596491200000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.271810400000000,  0.503781770000000,  0.403508800000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.728189600000000,  0.503781770000000,  0.096491200000000 ]    mass: 30.973762  - symbol: H  # 9    coordinates: [  0.997822600000000,  0.658588270000000,  0.368439340000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.793916740000000,  0.929351290000000,  0.368773030000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.793916740000000,  0.070648710000000,  0.868773030000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.997822600000000,  0.341411730000000,  0.868439340000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.018267650000000,  0.073661220000000,  0.132496590000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.206083260000000,  0.929351290000000,  0.131226970000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.981732350000000,  0.073661220000000,  0.367503410000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.002177400000000,  0.658588270000000,  0.131560660000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.981732350000000,  0.926338780000000,  0.867503410000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.206083260000000,  0.070648710000000,  0.631226970000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.002177400000000,  0.341411730000000,  0.631560660000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.018267650000000,  0.926338780000000,  0.632496590000000 ]    mass: 1.007940  - symbol: O  # 21    coordinates: [  0.072686950000000,  0.540548520000000,  0.877506600000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.349423450000000,  0.566125230000000,  0.783202000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.927313050000000,  0.540548520000000,  0.622493400000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.927313050000000,  0.459451480000000,  0.122493400000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.690089690000000,  0.196265000000000,  0.571953110000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.083385530000000,  0.899305060000000,  0.146055920000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.916614470000000,  0.899305060000000,  0.353944080000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.575210510000000,  0.076999860000000,  0.353709760000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.646049770000000,  0.305468770000000,  0.007589860000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.353950230000000,  0.305468770000000,  0.492410140000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.650576550000000,  0.433874770000000,  0.216798000000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.650576550000000,  0.566125230000000,  0.716798000000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.309910310000000,  0.803735000000000,  0.428046890000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.646049770000000,  0.694531230000000,  0.507589860000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.916614470000000,  0.100694940000000,  0.853944080000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.083385530000000,  0.100694940000000,  0.646055920000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.424789490000000,  0.923000140000000,  0.646290240000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.353950230000000,  0.694531230000000,  0.992410140000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.309910310000000,  0.196265000000000,  0.928046890000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.424789490000000,  0.076999860000000,  0.146290240000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.690089690000000,  0.803735000000000,  0.071953110000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.072686950000000,  0.459451480000000,  0.377506600000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.349423450000000,  0.433874770000000,  0.283202000000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.575210510000000,  0.923000140000000,  0.853709760000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.130208890869551,     0.000000000000000,     0.013288508774822 ] # a*  - [     0.000000000000000,     0.206044742014078,     0.000000000000000 ] # b*  - [     0.001011238545862,     0.000000000000000,     0.085288228203355 ] # c*unit_cell:  lattice:  - [     7.689271450000000,     0.000000000000000,    -0.091169530000000 ] # a  - [     0.000000000000000,     4.853314820000000,     0.000000000000000 ] # b  - [    -1.198042840000000,     0.000000000000000,    11.739152380000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.500000000000000,  0.237362230000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.271810400000000,  0.496218230000000,  0.903508800000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.500000000000000,  0.762637770000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.728189600000000,  0.496218230000000,  0.596491200000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.271810400000000,  0.503781770000000,  0.403508800000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.728189600000000,  0.503781770000000,  0.096491200000000 ]    mass: 30.973762    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.997822600000000,  0.658588270000000,  0.368439340000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.793916740000000,  0.929351290000000,  0.368773030000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.793916740000000,  0.070648710000000,  0.868773030000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.997822600000000,  0.341411730000000,  0.868439340000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.018267650000000,  0.073661220000000,  0.132496590000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.206083260000000,  0.929351290000000,  0.131226970000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.981732350000000,  0.073661220000000,  0.367503410000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.002177400000000,  0.658588270000000,  0.131560660000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.981732350000000,  0.926338780000000,  0.867503410000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.206083260000000,  0.070648710000000,  0.631226970000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.002177400000000,  0.341411730000000,  0.631560660000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.018267650000000,  0.926338780000000,  0.632496590000000 ]    mass: 1.007940    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.072686950000000,  0.540548520000000,  0.877506600000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.349423450000000,  0.566125230000000,  0.783202000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.927313050000000,  0.540548520000000,  0.622493400000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.927313050000000,  0.459451480000000,  0.122493400000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.690089690000000,  0.196265000000000,  0.571953110000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.083385530000000,  0.899305060000000,  0.146055920000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.916614470000000,  0.899305060000000,  0.353944080000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.575210510000000,  0.076999860000000,  0.353709760000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.646049770000000,  0.305468770000000,  0.007589860000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.353950230000000,  0.305468770000000,  0.492410140000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.650576550000000,  0.433874770000000,  0.216798000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.650576550000000,  0.566125230000000,  0.716798000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.309910310000000,  0.803735000000000,  0.428046890000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.646049770000000,  0.694531230000000,  0.507589860000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.916614470000000,  0.100694940000000,  0.853944080000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.083385530000000,  0.100694940000000,  0.646055920000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.424789490000000,  0.923000140000000,  0.646290240000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.353950230000000,  0.694531230000000,  0.992410140000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.309910310000000,  0.196265000000000,  0.928046890000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.424789490000000,  0.076999860000000,  0.146290240000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.690089690000000,  0.803735000000000,  0.071953110000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.072686950000000,  0.459451480000000,  0.377506600000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.349423450000000,  0.433874770000000,  0.283202000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.575210510000000,  0.923000140000000,  0.853709760000000 ]    mass: 15.999400    reduced_to: 44supercell:  lattice:  - [     7.689271450000000,     0.000000000000000,    -0.091169530000000 ] # a  - [     0.000000000000000,     9.706629639999999,     0.000000000000000 ] # b  - [    -1.198042840000000,     0.000000000000000,    11.739152380000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 3  - symbol: P  # 5    coordinates: [  0.500000000000000,  0.118681115000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.500000000000000,  0.618681115000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 7    coordinates: [  0.271810400000000,  0.248109115000000,  0.903508800000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.271810400000000,  0.748109115000000,  0.903508800000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 9    coordinates: [  0.500000000000000,  0.381318885000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.500000000000000,  0.881318885000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 11    coordinates: [  0.728189600000000,  0.248109115000000,  0.596491200000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.728189600000000,  0.748109115000000,  0.596491200000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 13    coordinates: [  0.271810400000000,  0.251890885000000,  0.403508800000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.271810400000000,  0.751890885000000,  0.403508800000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 15    coordinates: [  0.728189600000000,  0.251890885000000,  0.096491200000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.728189600000000,  0.751890885000000,  0.096491200000000 ]    mass: 30.973762    reduced_to: 15  - symbol: H  # 17    coordinates: [  0.997822600000000,  0.329294135000000,  0.368439340000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.997822600000000,  0.829294135000000,  0.368439340000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.793916740000000,  0.464675645000000,  0.368773030000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.793916740000000,  0.964675645000000,  0.368773030000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.793916740000000,  0.035324355000000,  0.868773030000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.793916740000000,  0.535324355000000,  0.868773030000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.997822600000000,  0.170705865000000,  0.868439340000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.997822600000000,  0.670705865000000,  0.868439340000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.018267650000000,  0.036830610000000,  0.132496590000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.018267650000000,  0.536830610000000,  0.132496590000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.206083260000000,  0.464675645000000,  0.131226970000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.206083260000000,  0.964675645000000,  0.131226970000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 29    coordinates: [  0.981732350000000,  0.036830610000000,  0.367503410000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.981732350000000,  0.536830610000000,  0.367503410000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 31    coordinates: [  0.002177400000000,  0.329294135000000,  0.131560660000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.002177400000000,  0.829294135000000,  0.131560660000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 33    coordinates: [  0.981732350000000,  0.463169390000000,  0.867503410000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.981732350000000,  0.963169390000000,  0.867503410000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 35    coordinates: [  0.206083260000000,  0.035324355000000,  0.631226970000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.206083260000000,  0.535324355000000,  0.631226970000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 37    coordinates: [  0.002177400000000,  0.170705865000000,  0.631560660000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.002177400000000,  0.670705865000000,  0.631560660000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.018267650000000,  0.463169390000000,  0.632496590000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.018267650000000,  0.963169390000000,  0.632496590000000 ]    mass: 1.007940    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.072686950000000,  0.270274260000000,  0.877506600000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.072686950000000,  0.770274260000000,  0.877506600000000 ]    mass: 15.999400    reduced_to: 41  - 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