# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5c2c80a2-acd5-48da-8b6c-2bbdc02ff085/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 Nd(PO3)3 / C222_1 (20) / materials id 7264](https://mdr.nims.go.jp/datasets/5d29de84-526b-4edb-ad36-65a65eb1f2b9)

## 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: "C222_1"  number: 20  Hall_symbol: "C 2c 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:  - [     4.262196310000000,    -5.604779705000000,     0.000000000000000 ] # a  - [     4.262196310000000,     5.604779705000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.310256110000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.470901010000000,  0.252258150000000,  0.044848400000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.529098990000000,  0.747741850000000,  0.544848400000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.252258150000000,  0.470901010000000,  0.955151600000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.747741850000000,  0.529098990000000,  0.455151600000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.531106970000000,  0.783580470000000,  0.962544410000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.468893030000000,  0.216419530000000,  0.462544410000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.783580470000000,  0.531106970000000,  0.037455590000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.216419530000000,  0.468893030000000,  0.537455590000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.624453310000000,  0.375546690000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.375546690000000,  0.624453310000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.868318440000000,  0.828873080000000,  0.668893210000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.131681560000000,  0.171126920000000,  0.168893210000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.828873080000000,  0.868318440000000,  0.331106790000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.171126920000000,  0.131681560000000,  0.831106790000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.824481840000000,  0.213254060000000,  0.538031250000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.175518160000000,  0.786745940000000,  0.038031250000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.213254060000000,  0.824481840000000,  0.461968750000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.786745940000000,  0.175518160000000,  0.961968750000000 ]    mass: 15.999400  - symbol: P  # 19    coordinates: [  0.686438680000000,  0.336182900000000,  0.954364960000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.313561320000000,  0.663817100000000,  0.454364960000000 ]    mass: 30.973762  - symbol: P  # 21    coordinates: [  0.336182900000000,  0.686438680000000,  0.045635040000000 ]    mass: 30.973762  - symbol: P  # 22    coordinates: [  0.663817100000000,  0.313561320000000,  0.545635040000000 ]    mass: 30.973762  - symbol: P  # 23    coordinates: [  0.250785870000000,  0.250785870000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 24    coordinates: [  0.749214130000000,  0.749214130000000,  0.500000000000000 ]    mass: 30.973762  - symbol: Nd # 25    coordinates: [  0.877929670000000,  0.877929670000000,  0.000000000000000 ]    mass: 144.242000  - symbol: Nd # 26    coordinates: [  0.122070330000000,  0.122070330000000,  0.500000000000000 ]    mass: 144.242000  reciprocal_lattice: # without 2pi  - [     0.117310410791473,    -0.089209572243125,     0.000000000000000 ] # a*  - [     0.117310410791473,     0.089209572243125,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.136794112949348 ] # c*unit_cell:  lattice:  - [     8.524392620000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.209559410000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.310256110000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.361579580000000,  0.890678570000000,  0.044848400000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.638420420000000,  0.109321430000000,  0.544848400000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.361579580000000,  0.109321430000000,  0.955151600000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.638420420000000,  0.890678570000000,  0.455151600000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.657343720000000,  0.126236750000000,  0.962544410000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.342656280000000,  0.873763250000000,  0.462544410000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.657343720000000,  0.873763250000000,  0.037455590000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.342656280000000,  0.126236750000000,  0.537455590000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.875546690000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.124453310000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.848595760000000,  0.980277320000000,  0.668893210000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.151404240000000,  0.019722680000000,  0.168893210000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.848595760000000,  0.019722680000000,  0.331106790000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.151404240000000,  0.980277320000000,  0.831106790000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.518867950000000,  0.694386110000000,  0.538031250000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.481132050000000,  0.305613890000000,  0.038031250000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.518867950000000,  0.305613890000000,  0.461968750000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.481132050000000,  0.694386110000000,  0.961968750000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.861579580000000,  0.390678570000000,  0.044848400000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.138420420000000,  0.609321430000000,  0.544848400000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 21    coordinates: [  0.861579580000000,  0.609321430000000,  0.955151600000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 22    coordinates: [  0.138420420000000,  0.390678570000000,  0.455151600000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 23    coordinates: [  0.157343720000000,  0.626236750000000,  0.962544410000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 24    coordinates: [  0.842656280000000,  0.373763250000000,  0.462544410000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 25    coordinates: [  0.157343720000000,  0.373763250000000,  0.037455590000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 26    coordinates: [  0.842656280000000,  0.626236750000000,  0.537455590000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.375546690000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.624453310000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 29    coordinates: [  0.348595760000000,  0.480277320000000,  0.668893210000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 30    coordinates: [  0.651404240000000,  0.519722680000000,  0.168893210000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 31    coordinates: [  0.348595760000000,  0.519722680000000,  0.331106790000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 32    coordinates: [  0.651404240000000,  0.480277320000000,  0.831106790000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 33    coordinates: [  0.018867950000000,  0.194386110000000,  0.538031250000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 34    coordinates: [  0.981132050000000,  0.805613890000000,  0.038031250000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 35    coordinates: [  0.018867950000000,  0.805613890000000,  0.461968750000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 36    coordinates: [  0.981132050000000,  0.194386110000000,  0.961968750000000 ]    mass: 15.999400    reduced_to: 18  - symbol: P  # 37    coordinates: [  0.511310790000000,  0.824872110000000,  0.954364960000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.488689210000000,  0.175127890000000,  0.454364960000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 39    coordinates: [  0.511310790000000,  0.175127890000000,  0.045635040000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 40    coordinates: [  0.488689210000000,  0.824872110000000,  0.545635040000000 ]    mass: 30.973762    reduced_to: 40  - symbol: P  # 41    coordinates: [  0.250785870000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 42    coordinates: [  0.749214130000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 42  - symbol: P  # 43    coordinates: [  0.011310790000000,  0.324872110000000,  0.954364960000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 44    coordinates: [  0.988689210000000,  0.675127890000000,  0.454364960000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 45    coordinates: [  0.011310790000000,  0.675127890000000,  0.045635040000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 46    coordinates: [  0.988689210000000,  0.324872110000000,  0.545635040000000 ]    mass: 30.973762    reduced_to: 40  - symbol: P  # 47    coordinates: [  0.750785870000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 48    coordinates: [  0.249214130000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 42  - symbol: Nd # 49    coordinates: [  0.877929670000000,  0.000000000000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 49  - symbol: Nd # 50    coordinates: [  0.122070330000000,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 50  - symbol: Nd # 51    coordinates: [  0.377929670000000,  0.500000000000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 49  - symbol: Nd # 52    coordinates: [  0.622070330000000,  0.500000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 50supercell:  lattice:  - [     8.524392620000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.209559410000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.620512220000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.361579580000000,  0.890678570000000,  0.022424200000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.361579580000000,  0.890678570000000,  0.522424200000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.638420420000000,  0.109321430000000,  0.272424200000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.638420420000000,  0.109321430000000,  0.772424200000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.361579580000000,  0.109321430000000,  0.477575800000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.361579580000000,  0.109321430000000,  0.977575800000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.638420420000000,  0.890678570000000,  0.227575800000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.638420420000000,  0.890678570000000,  0.727575800000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.657343720000000,  0.126236750000000,  0.481272205000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.657343720000000,  0.126236750000000,  0.981272205000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.342656280000000,  0.873763250000000,  0.231272205000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.342656280000000,  0.873763250000000,  0.731272205000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.657343720000000,  0.873763250000000,  0.018727795000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.657343720000000,  0.873763250000000,  0.518727795000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.342656280000000,  0.126236750000000,  0.268727795000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.342656280000000,  0.126236750000000,  0.768727795000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.875546690000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.875546690000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.124453310000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.124453310000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.848595760000000,  0.980277320000000,  0.334446605000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.848595760000000,  0.980277320000000,  0.834446605000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.151404240000000,  0.019722680000000,  0.084446605000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.151404240000000,  0.019722680000000,  0.584446605000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.848595760000000,  0.019722680000000,  0.165553395000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.848595760000000,  0.019722680000000,  0.665553395000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.151404240000000,  0.980277320000000,  0.415553395000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.151404240000000,  0.980277320000000,  0.915553395000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.518867950000000,  0.694386110000000,  0.269015625000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.518867950000000,  0.694386110000000,  0.769015625000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.481132050000000,  0.305613890000000,  0.019015625000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.481132050000000,  0.305613890000000,  0.519015625000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.518867950000000,  0.305613890000000,  0.230984375000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.518867950000000,  0.305613890000000,  0.730984375000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.481132050000000,  0.694386110000000,  0.480984375000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.481132050000000,  0.694386110000000,  0.980984375000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.861579580000000,  0.390678570000000,  0.022424200000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 38    coordinates: [  0.861579580000000,  0.390678570000000,  0.522424200000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 39    coordinates: [  0.138420420000000,  0.609321430000000,  0.272424200000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 40    coordinates: [  0.138420420000000,  0.609321430000000,  0.772424200000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 41    coordinates: [  0.861579580000000,  0.609321430000000,  0.477575800000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 42    coordinates: [  0.861579580000000,  0.609321430000000,  0.977575800000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 43    coordinates: [  0.138420420000000,  0.390678570000000,  0.227575800000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 44    coordinates: [  0.138420420000000,  0.390678570000000,  0.727575800000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 45    coordinates: [  0.157343720000000,  0.626236750000000,  0.481272205000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 46    coordinates: [  0.157343720000000,  0.626236750000000,  0.981272205000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 47    coordinates: [  0.842656280000000,  0.373763250000000,  0.231272205000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 48    coordinates: [  0.842656280000000,  0.373763250000000,  0.731272205000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 49    coordinates: [  0.157343720000000,  0.373763250000000,  0.018727795000000 ]    mass: 15.999400    reduced_to: 13  - 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