# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0c3ffe72-0489-4fd9-9880-956135827abd/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 PICl8 / Imma (74) / materials id 573373](https://mdr.nims.go.jp/datasets/a4d691a4-b2f4-41e7-a970-1db3b46d5fff)

## 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: "Imma"  number: 74  Hall_symbol: "-I 2b 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -6.142992080000000,     8.257266860000000,     6.066811610000000 ] # a  - [     6.142992080000000,    -8.257266860000000,     6.066811610000000 ] # b  - [     6.142992080000000,     8.257266860000000,    -6.066811610000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.242949350000000,  0.000000000000000,  0.742949350000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.757050650000000,  0.500000000000000,  0.757050650000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.242949350000000,  0.500000000000000,  0.242949350000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.757050650000000,  0.000000000000000,  0.257050650000000 ]    mass: 30.973762  - symbol: I  # 5    coordinates: [  0.805545500000000,  0.055545500000000,  0.750000000000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.321814350000000,  0.571814350000000,  0.750000000000000 ]    mass: 126.904470  - symbol: I  # 7    coordinates: [  0.678185650000000,  0.428185650000000,  0.250000000000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.194454500000000,  0.944454500000000,  0.250000000000000 ]    mass: 126.904470  - symbol: Cl # 9    coordinates: [  0.743523570000000,  0.516509140000000,  0.925635290000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.526275510000000,  0.776275510000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.413707740000000,  0.020747650000000,  0.729649410000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.791098240000000,  0.684058330000000,  0.770350590000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.831760990000000,  0.429781110000000,  0.401979880000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.791098240000000,  0.020747650000000,  0.107039910000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.527801230000000,  0.429781110000000,  0.098020120000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.473724490000000,  0.223724490000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.090873850000000,  0.516509140000000,  0.272985570000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.044493010000000,  0.946368780000000,  0.098124230000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.208901760000000,  0.979252350000000,  0.892960090000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.802682210000000,  0.255809940000000,  0.953127730000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.887995310000000,  0.637995310000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.256476430000000,  0.483490860000000,  0.074364710000000 ]    mass: 35.453000  - symbol: Cl # 23    coordinates: [  0.651755450000000,  0.053631220000000,  0.598124230000000 ]    mass: 35.453000  - symbol: Cl # 24    coordinates: [  0.802682210000000,  0.849554480000000,  0.546872270000000 ]    mass: 35.453000  - symbol: Cl # 25    coordinates: [  0.909126150000000,  0.182111720000000,  0.425635290000000 ]    mass: 35.453000  - symbol: Cl # 26    coordinates: [  0.472198770000000,  0.570218890000000,  0.901979880000000 ]    mass: 35.453000  - symbol: Cl # 27    coordinates: [  0.955506990000000,  0.053631220000000,  0.901875770000000 ]    mass: 35.453000  - symbol: Cl # 28    coordinates: [  0.586292260000000,  0.315941670000000,  0.607039910000000 ]    mass: 35.453000  - symbol: Cl # 29    coordinates: [  0.197317790000000,  0.150445520000000,  0.453127730000000 ]    mass: 35.453000  - symbol: Cl # 30    coordinates: [  0.909126150000000,  0.483490860000000,  0.727014430000000 ]    mass: 35.453000  - symbol: Cl # 31    coordinates: [  0.413707740000000,  0.684058330000000,  0.392960090000000 ]    mass: 35.453000  - symbol: Cl # 32    coordinates: [  0.256476430000000,  0.182111720000000,  0.772985570000000 ]    mass: 35.453000  - symbol: Cl # 33    coordinates: [  0.112004690000000,  0.362004690000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 34    coordinates: [  0.090873850000000,  0.817888280000000,  0.574364710000000 ]    mass: 35.453000  - symbol: Cl # 35    coordinates: [  0.348244550000000,  0.946368780000000,  0.401875770000000 ]    mass: 35.453000  - symbol: Cl # 36    coordinates: [  0.586292260000000,  0.979252350000000,  0.270350590000000 ]    mass: 35.453000  - symbol: Cl # 37    coordinates: [  0.743523570000000,  0.817888280000000,  0.227014430000000 ]    mass: 35.453000  - symbol: Cl # 38    coordinates: [  0.208901760000000,  0.315941670000000,  0.229649410000000 ]    mass: 35.453000  - symbol: Cl # 39    coordinates: [  0.168239010000000,  0.570218890000000,  0.598020120000000 ]    mass: 35.453000  - symbol: Cl # 40    coordinates: [  0.197317790000000,  0.744190060000000,  0.046872270000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.060552723858558,     0.082415613363673 ] # a*  - [     0.081393560904607,     0.000000000000000,     0.082415613363673 ] # b*  - [     0.081393560904607,     0.060552723858558,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    12.285984160000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.514533719999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.133623220000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.750000000000000,  0.992949350000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.250000000000000,  0.507050650000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.250000000000000,  0.992949350000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.250000000000000,  0.007050650000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.250000000000000,  0.492949350000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 6    coordinates: [  0.750000000000000,  0.007050650000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 7    coordinates: [  0.750000000000000,  0.492949350000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 8    coordinates: [  0.750000000000000,  0.507050650000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 4  - symbol: I  # 9    coordinates: [  0.000000000000000,  0.750000000000000,  0.055545500000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.000000000000000,  0.750000000000000,  0.571814350000000 ]    mass: 126.904470    reduced_to: 10  - 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symbol: Cl # 75    coordinates: [  0.000000000000000,  0.401875770000000,  0.946368780000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 76    coordinates: [  0.331655340000000,  0.938695250000000,  0.647597010000000 ]    mass: 35.453000    reduced_to: 44  - symbol: Cl # 77    coordinates: [  0.150689570000000,  0.076324860000000,  0.667198710000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 78    coordinates: [  0.668344660000000,  0.561304750000000,  0.647597010000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 79    coordinates: [  0.500000000000000,  0.098020120000000,  0.070218890000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 80    coordinates: [  0.796872270000000,  0.250000000000000,  0.947317790000000 ]    mass: 35.453000    reduced_to: 48supercell:  lattice:  - [    12.285984160000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.514533719999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.133623220000000 ] # c  points:  - 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