# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0986116c-cc82-4705-a562-d5e026f9aee9/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 LaP2 / Cc (9) / materials id 2804](https://mdr.nims.go.jp/datasets/965ad768-983c-434d-89c8-768c60453609)

## 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: "Cc"  number: 9  Hall_symbol: "C -2yc"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:  - [     6.185712600000000,    -6.903462160000000,     0.001988990000000 ] # a  - [     6.185712600000000,     6.903462160000000,     0.001988990000000 ] # b  - [    -6.124253180000000,     0.000000000000000,     6.206277930000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.953210640000000,  0.722044580000000,  0.905863170000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.722044580000000,  0.953210640000000,  0.405863170000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.713517250000000,  0.649052270000000,  0.894297090000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.649052270000000,  0.713517250000000,  0.394297090000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.533251800000000,  0.790094200000000,  0.589856750000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.790094200000000,  0.533251800000000,  0.089856750000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.081091240000000,  0.589035480000000,  0.254010190000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.589035480000000,  0.081091240000000,  0.754010190000000 ]    mass: 30.973762  - symbol: P  # 9    coordinates: [  0.304126260000000,  0.571062420000000,  0.802193410000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.571062420000000,  0.304126260000000,  0.302193410000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.064209890000000,  0.318224490000000,  0.600158580000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.318224490000000,  0.064209890000000,  0.100158580000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.195230760000000,  0.951658960000000,  0.756930670000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.951658960000000,  0.195230760000000,  0.256930670000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.396146820000000,  0.138194660000000,  0.544330860000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.138194660000000,  0.396146820000000,  0.044330860000000 ]    mass: 30.973762  - symbol: La # 17    coordinates: [  0.330727900000000,  0.407915960000000,  0.443029310000000 ]    mass: 138.905470  - symbol: La # 18    coordinates: [  0.407915960000000,  0.330727900000000,  0.943029310000000 ]    mass: 138.905470  - symbol: La # 19    coordinates: [  0.940795840000000,  0.559179160000000,  0.500613260000000 ]    mass: 138.905470  - symbol: La # 20    coordinates: [  0.559179160000000,  0.940795840000000,  0.000613260000000 ]    mass: 138.905470  - symbol: La # 21    coordinates: [  0.016924390000000,  0.930274670000000,  0.352686230000000 ]    mass: 138.905470  - symbol: La # 22    coordinates: [  0.930274670000000,  0.016924390000000,  0.852686230000000 ]    mass: 138.905470  - symbol: La # 23    coordinates: [  0.775679550000000,  0.321150830000000,  0.697730470000000 ]    mass: 138.905470  - symbol: La # 24    coordinates: [  0.321150830000000,  0.775679550000000,  0.197730470000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.080805791438888,    -0.072427426762342,     0.079737828496189 ] # a*  - [     0.080805791438888,     0.072427426762342,     0.079737828496189 ] # b*  - [    -0.000051793333436,     0.000000000000000,     0.161076061334720 ] # c*unit_cell:  lattice:  - [    12.371425199999999,     0.000000000000000,     0.003977980000000 ] # a  - [     0.000000000000000,    13.806924320000000,     0.000000000000000 ] # b  - [    -6.124253180000000,     0.000000000000000,     6.206277930000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.337627610000000,  0.384416970000000,  0.905863170000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.337627610000000,  0.615583030000000,  0.405863170000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.181284760000000,  0.467767510000000,  0.894297090000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.181284760000000,  0.532232490000000,  0.394297090000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.161673000000000,  0.628421200000000,  0.589856750000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.161673000000000,  0.371578800000000,  0.089856750000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.335063360000000,  0.253972120000000,  0.254010190000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.335063360000000,  0.746027880000000,  0.754010190000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.937594340000000,  0.633468080000000,  0.802193410000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.937594340000000,  0.366531920000000,  0.302193410000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.691217190000000,  0.627007300000000,  0.600158580000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.691217190000000,  0.372992700000000,  0.100158580000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.573444860000000,  0.378214100000000,  0.756930670000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.573444860000000,  0.621785900000000,  0.256930670000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.767170740000000,  0.371023920000000,  0.544330860000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.767170740000000,  0.628976080000000,  0.044330860000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.837627610000000,  0.884416970000000,  0.905863170000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 18    coordinates: [  0.837627610000000,  0.115583030000000,  0.405863170000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 19    coordinates: [  0.681284760000000,  0.967767510000000,  0.894297090000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 20    coordinates: [  0.681284760000000,  0.032232490000000,  0.394297090000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 21    coordinates: [  0.661673000000000,  0.128421200000000,  0.589856750000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 22    coordinates: [  0.661673000000000,  0.871578800000000,  0.089856750000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 23    coordinates: [  0.835063360000000,  0.753972120000000,  0.254010190000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 24    coordinates: [  0.835063360000000,  0.246027880000000,  0.754010190000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 25    coordinates: [  0.437594340000000,  0.133468080000000,  0.802193410000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 26    coordinates: [  0.437594340000000,  0.866531920000000,  0.302193410000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 27    coordinates: [  0.191217190000000,  0.127007300000000,  0.600158580000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 28    coordinates: [  0.191217190000000,  0.872992700000000,  0.100158580000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 29    coordinates: [  0.073444860000000,  0.878214100000000,  0.756930670000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 30    coordinates: [  0.073444860000000,  0.121785900000000,  0.256930670000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 31    coordinates: [  0.267170740000000,  0.871023920000000,  0.544330860000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 32    coordinates: [  0.267170740000000,  0.128976080000000,  0.044330860000000 ]    mass: 30.973762    reduced_to: 16  - symbol: La # 33    coordinates: [  0.869321930000000,  0.538594030000000,  0.443029310000000 ]    mass: 138.905470    reduced_to: 33  - symbol: La # 34    coordinates: [  0.869321930000000,  0.461405970000000,  0.943029310000000 ]    mass: 138.905470    reduced_to: 34  - symbol: La # 35    coordinates: [  0.249987500000000,  0.309191660000000,  0.500613260000000 ]    mass: 138.905470    reduced_to: 35  - symbol: La # 36    coordinates: [  0.249987500000000,  0.690808340000000,  0.000613260000000 ]    mass: 138.905470    reduced_to: 36  - symbol: La # 37    coordinates: [  0.473599530000000,  0.456675140000000,  0.352686230000000 ]    mass: 138.905470    reduced_to: 37  - symbol: La # 38    coordinates: [  0.473599530000000,  0.543324860000000,  0.852686230000000 ]    mass: 138.905470    reduced_to: 38  - symbol: La # 39    coordinates: [  0.048415190000000,  0.272735640000000,  0.697730470000000 ]    mass: 138.905470    reduced_to: 39  - symbol: La # 40    coordinates: [  0.048415190000000,  0.727264360000000,  0.197730470000000 ]    mass: 138.905470    reduced_to: 40  - symbol: La # 41    coordinates: [  0.369321930000000,  0.038594030000000,  0.443029310000000 ]    mass: 138.905470    reduced_to: 33  - symbol: La # 42    coordinates: [  0.369321930000000,  0.961405970000000,  0.943029310000000 ]    mass: 138.905470    reduced_to: 34  - symbol: La # 43    coordinates: [  0.749987500000000,  0.809191660000000,  0.500613260000000 ]    mass: 138.905470    reduced_to: 35  - symbol: La # 44    coordinates: [  0.749987500000000,  0.190808340000000,  0.000613260000000 ]    mass: 138.905470    reduced_to: 36  - symbol: La # 45    coordinates: [  0.973599530000000,  0.956675140000000,  0.352686230000000 ]    mass: 138.905470    reduced_to: 37  - symbol: La # 46    coordinates: [  0.973599530000000,  0.043324860000000,  0.852686230000000 ]    mass: 138.905470    reduced_to: 38  - symbol: La # 47    coordinates: [  0.548415190000000,  0.772735640000000,  0.697730470000000 ]    mass: 138.905470    reduced_to: 39  - symbol: La # 48    coordinates: [  0.548415190000000,  0.227264360000000,  0.197730470000000 ]    mass: 138.905470    reduced_to: 40supercell:  lattice:  - [    12.371425199999999,     0.000000000000000,     0.003977980000000 ] # a  - [     0.000000000000000,    13.806924320000000,     0.000000000000000 ] # b  - [   -12.248506360000000,     0.000000000000000,    12.412555859999999 ] # c  points:  - symbol: P  # 1    coordinates: [  0.337627610000000,  0.384416970000000,  0.452931585000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.337627610000000,  0.384416970000000,  0.952931585000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 3    coordinates: [  0.337627610000000,  0.615583030000000,  0.202931585000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.337627610000000,  0.615583030000000,  0.702931585000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 5    coordinates: [  0.181284760000000,  0.467767510000000,  0.447148545000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.181284760000000,  0.467767510000000,  0.947148545000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 7    coordinates: [  0.181284760000000,  0.532232490000000,  0.197148545000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.181284760000000,  0.532232490000000,  0.697148545000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 9    coordinates: [  0.161673000000000,  0.628421200000000,  0.294928375000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.161673000000000,  0.628421200000000,  0.794928375000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 11    coordinates: [  0.161673000000000,  0.371578800000000,  0.044928375000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.161673000000000,  0.371578800000000,  0.544928375000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 13    coordinates: [  0.335063360000000,  0.253972120000000,  0.127005095000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.335063360000000,  0.253972120000000,  0.627005095000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 15    coordinates: [  0.335063360000000,  0.746027880000000,  0.377005095000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.335063360000000,  0.746027880000000,  0.877005095000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 17    coordinates: [  0.937594340000000,  0.633468080000000,  0.401096705000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.937594340000000,  0.633468080000000,  0.901096705000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 19    coordinates: [  0.937594340000000,  0.366531920000000,  0.151096705000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.937594340000000,  0.366531920000000,  0.651096705000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 21    coordinates: [  0.691217190000000,  0.627007300000000,  0.300079290000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.691217190000000,  0.627007300000000,  0.800079290000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 23    coordinates: [  0.691217190000000,  0.372992700000000,  0.050079290000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.691217190000000,  0.372992700000000,  0.550079290000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 25    coordinates: [  0.573444860000000,  0.378214100000000,  0.378465335000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.573444860000000,  0.378214100000000,  0.878465335000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 27    coordinates: [  0.573444860000000,  0.621785900000000,  0.128465335000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.573444860000000,  0.621785900000000,  0.628465335000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 29    coordinates: [  0.767170740000000,  0.371023920000000,  0.272165430000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.767170740000000,  0.371023920000000,  0.772165430000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 31    coordinates: [  0.767170740000000,  0.628976080000000,  0.022165430000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.767170740000000,  0.628976080000000,  0.522165430000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 33    coordinates: [  0.837627610000000,  0.884416970000000,  0.452931585000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 34    coordinates: [  0.837627610000000,  0.884416970000000,  0.952931585000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 35    coordinates: [  0.837627610000000,  0.115583030000000,  0.202931585000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 36    coordinates: [  0.837627610000000,  0.115583030000000,  0.702931585000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 37    coordinates: [  0.681284760000000,  0.967767510000000,  0.447148545000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 38    coordinates: [  0.681284760000000,  0.967767510000000,  0.947148545000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 39    coordinates: [  0.681284760000000,  0.032232490000000,  0.197148545000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 40    coordinates: [  0.681284760000000,  0.032232490000000,  0.697148545000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 41    coordinates: [  0.661673000000000,  0.128421200000000,  0.294928375000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 42    coordinates: [  0.661673000000000,  0.128421200000000,  0.794928375000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 43    coordinates: [  0.661673000000000,  0.871578800000000,  0.044928375000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 44    coordinates: [  0.661673000000000,  0.871578800000000,  0.544928375000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 45    coordinates: [  0.835063360000000,  0.753972120000000,  0.127005095000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 46    coordinates: [  0.835063360000000,  0.753972120000000,  0.627005095000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 47    coordinates: [  0.835063360000000,  0.246027880000000,  0.377005095000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 48    coordinates: [  0.835063360000000,  0.246027880000000,  0.877005095000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 49    coordinates: [  0.437594340000000,  0.133468080000000,  0.401096705000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 50    coordinates: [  0.437594340000000,  0.133468080000000,  0.901096705000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 51    coordinates: [  0.437594340000000,  0.866531920000000,  0.151096705000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 52    coordinates: [  0.437594340000000,  0.866531920000000,  0.651096705000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 53    coordinates: [  0.191217190000000,  0.127007300000000,  0.300079290000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 54    coordinates: [  0.191217190000000,  0.127007300000000,  0.800079290000000 ]    mass: 30.973762    reduced_to: 21  - 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