# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4528acee-4188-4714-8151-191282f64289/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 Cs2P3 / Fmmm (69) / materials id 14652](https://mdr.nims.go.jp/datasets/2d3f88f0-2bbc-4863-bec1-4e5ae63732c3)

## 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: "Fmmm"  number: 69  Hall_symbol: "-F 2 2"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     4.941144475000000,     7.491257870000000 ] # a  - [     4.671843895000000,     0.000000000000000,     7.491257870000000 ] # b  - [     4.671843895000000,     4.941144475000000,     0.000000000000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.872599690000000,  0.271112730000000,  0.127400310000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.728887270000000,  0.127400310000000,  0.271112730000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.127400310000000,  0.728887270000000,  0.872599690000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.271112730000000,  0.872599690000000,  0.728887270000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.144429140000000,  0.144429140000000,  0.855570860000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.855570860000000,  0.855570860000000,  0.144429140000000 ]    mass: 30.973762  - symbol: Cs # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452  - symbol: Cs # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452  - symbol: Cs # 9    coordinates: [  0.282364560000000,  0.717635440000000,  0.282364560000000 ]    mass: 132.905452  - symbol: Cs # 10    coordinates: [  0.717635440000000,  0.282364560000000,  0.717635440000000 ]    mass: 132.905452  reciprocal_lattice: # without 2pi  - [    -0.107024123929980,     0.101191131433169,     0.066744465172175 ] # a*  - [     0.107024123929980,    -0.101191131433169,     0.066744465172175 ] # b*  - [     0.107024123929980,     0.101191131433169,    -0.066744465172175 ] # c*unit_cell:  lattice:  - [     9.343687790000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.882288950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.982515740000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.199256520000000,  0.000000000000000,  0.071856210000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.699256520000000,  0.000000000000000,  0.428143790000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.300743480000000,  0.000000000000000,  0.428143790000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.800743480000000,  0.000000000000000,  0.071856210000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.144429140000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.355570860000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.199256520000000,  0.500000000000000,  0.571856210000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 8    coordinates: [  0.699256520000000,  0.500000000000000,  0.928143790000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 9    coordinates: [  0.300743480000000,  0.500000000000000,  0.928143790000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 10    coordinates: [  0.800743480000000,  0.500000000000000,  0.571856210000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.644429140000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.855570860000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 13    coordinates: [  0.699256520000000,  0.000000000000000,  0.571856210000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 14    coordinates: [  0.199256520000000,  0.000000000000000,  0.928143790000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 15    coordinates: [  0.800743480000000,  0.000000000000000,  0.928143790000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 16    coordinates: [  0.300743480000000,  0.000000000000000,  0.571856210000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.644429140000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.855570860000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 19    coordinates: [  0.699256520000000,  0.500000000000000,  0.071856210000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 20    coordinates: [  0.199256520000000,  0.500000000000000,  0.428143790000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 21    coordinates: [  0.800743480000000,  0.500000000000000,  0.428143790000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 22    coordinates: [  0.300743480000000,  0.500000000000000,  0.071856210000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.144429140000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.355570860000000 ]    mass: 30.973762    reduced_to: 6  - symbol: Cs # 25    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 26    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Cs # 27    coordinates: [  0.000000000000000,  0.782364560000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 27  - symbol: Cs # 28    coordinates: [  0.000000000000000,  0.217635440000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Cs # 31    coordinates: [  0.000000000000000,  0.282364560000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 27  - symbol: Cs # 32    coordinates: [  0.000000000000000,  0.717635440000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 33    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 34    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Cs # 35    coordinates: [  0.500000000000000,  0.782364560000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 27  - symbol: Cs # 36    coordinates: [  0.500000000000000,  0.217635440000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 28  - symbol: Cs # 37    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 38    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Cs # 39    coordinates: [  0.500000000000000,  0.282364560000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 27  - symbol: Cs # 40    coordinates: [  0.500000000000000,  0.717635440000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 28supercell:  lattice:  - [    18.687375580000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.882288950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.982515740000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.099628260000000,  0.000000000000000,  0.071856210000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.599628260000000,  0.000000000000000,  0.071856210000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 3    coordinates: [  0.349628260000000,  0.000000000000000,  0.428143790000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.849628260000000,  0.000000000000000,  0.428143790000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 5    coordinates: [  0.150371740000000,  0.000000000000000,  0.428143790000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.650371740000000,  0.000000000000000,  0.428143790000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 7    coordinates: [  0.400371740000000,  0.000000000000000,  0.071856210000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.900371740000000,  0.000000000000000,  0.071856210000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.144429140000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.144429140000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 11    coordinates: [  0.250000000000000,  0.000000000000000,  0.355570860000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.750000000000000,  0.000000000000000,  0.355570860000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 13    coordinates: [  0.099628260000000,  0.500000000000000,  0.571856210000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 14    coordinates: [  0.599628260000000,  0.500000000000000,  0.571856210000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 15    coordinates: [  0.349628260000000,  0.500000000000000,  0.928143790000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 16    coordinates: [  0.849628260000000,  0.500000000000000,  0.928143790000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 17    coordinates: [  0.150371740000000,  0.500000000000000,  0.928143790000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 18    coordinates: [  0.650371740000000,  0.500000000000000,  0.928143790000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 19    coordinates: [  0.400371740000000,  0.500000000000000,  0.571856210000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 20    coordinates: [  0.900371740000000,  0.500000000000000,  0.571856210000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.644429140000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.644429140000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.855570860000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.855570860000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 25    coordinates: [  0.349628260000000,  0.000000000000000,  0.571856210000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 26    coordinates: [  0.849628260000000,  0.000000000000000,  0.571856210000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 27    coordinates: [  0.099628260000000,  0.000000000000000,  0.928143790000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 28    coordinates: [  0.599628260000000,  0.000000000000000,  0.928143790000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 29    coordinates: [  0.400371740000000,  0.000000000000000,  0.928143790000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 30    coordinates: [  0.900371740000000,  0.000000000000000,  0.928143790000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 31    coordinates: [  0.150371740000000,  0.000000000000000,  0.571856210000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 32    coordinates: [  0.650371740000000,  0.000000000000000,  0.571856210000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 33    coordinates: [  0.250000000000000,  0.000000000000000,  0.644429140000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 34    coordinates: [  0.750000000000000,  0.000000000000000,  0.644429140000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.855570860000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.855570860000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 37    coordinates: [  0.349628260000000,  0.500000000000000,  0.071856210000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 38    coordinates: [  0.849628260000000,  0.500000000000000,  0.071856210000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 39    coordinates: [  0.099628260000000,  0.500000000000000,  0.428143790000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 40    coordinates: [  0.599628260000000,  0.500000000000000,  0.428143790000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 41    coordinates: [  0.400371740000000,  0.500000000000000,  0.428143790000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 42    coordinates: [  0.900371740000000,  0.500000000000000,  0.428143790000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 43    coordinates: [  0.150371740000000,  0.500000000000000,  0.071856210000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 44    coordinates: [  0.650371740000000,  0.500000000000000,  0.071856210000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 45    coordinates: [  0.250000000000000,  0.500000000000000,  0.144429140000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 46    coordinates: [  0.750000000000000,  0.500000000000000,  0.144429140000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.355570860000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.355570860000000 ]    mass: 30.973762    reduced_to: 11  - symbol: Cs # 49    coordinates: [  0.125000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 50    coordinates: [  0.625000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 51    coordinates: [  0.125000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 51  - symbol: Cs # 52    coordinates: [  0.625000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 51  - symbol: Cs # 53    coordinates: [  0.000000000000000,  0.782364560000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 54    coordinates: [  0.500000000000000,  0.782364560000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 55    coordinates: [  0.000000000000000,  0.217635440000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 55  - symbol: Cs # 56    coordinates: [  0.500000000000000,  0.217635440000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 55  - symbol: Cs # 57    coordinates: [  0.125000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 58    coordinates: [  0.625000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 59    coordinates: [  0.125000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 51  - symbol: Cs # 60    coordinates: [  0.625000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 51  - symbol: Cs # 61    coordinates: [  0.000000000000000,  0.282364560000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 62    coordinates: [  0.500000000000000,  0.282364560000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 63    coordinates: [  0.000000000000000,  0.717635440000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 55  - symbol: Cs # 64    coordinates: [  0.500000000000000,  0.717635440000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 55  - symbol: Cs # 65    coordinates: [  0.375000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 66    coordinates: [  0.875000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 67    coordinates: [  0.375000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 51  - symbol: Cs # 68    coordinates: [  0.875000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 51  - symbol: Cs # 69    coordinates: [  0.250000000000000,  0.782364560000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 70    coordinates: [  0.750000000000000,  0.782364560000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 71    coordinates: [  0.250000000000000,  0.217635440000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 55  - symbol: Cs # 72    coordinates: [  0.750000000000000,  0.217635440000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 55  - symbol: Cs # 73    coordinates: [  0.375000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 74    coordinates: [  0.875000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 75    coordinates: [  0.375000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 51  - symbol: Cs # 76    coordinates: [  0.875000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 51  - symbol: Cs # 77    coordinates: [  0.250000000000000,  0.282364560000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 78    coordinates: [  0.750000000000000,  0.282364560000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 79    coordinates: [  0.250000000000000,  0.717635440000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 55  - symbol: Cs # 80    coordinates: [  0.750000000000000,  0.717635440000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 55displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1173628800000000,  0.0000000000000000,  0.0266649600000000 ]  - [   0.0008576800000000,  0.0000000000000000,  0.0001403100000000 ]  - [   0.0006316100000000,  0.0000000000000000, -0.0000242700000000 ]  - 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