# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/63332c83-e370-4f4c-a07f-8331b5a31a67/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 H12OsN5Cl3O / I4mm (107) / materials id 24461](https://mdr.nims.go.jp/datasets/591a5a16-ab88-43f8-a791-e575157ef851)

## 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: "I4mm"  number: 107  Hall_symbol: "I 4 -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:  - [    -3.729639040000000,     3.729639040000000,     4.225696070000000 ] # a  - [     3.729639040000000,    -3.729639040000000,     4.225696070000000 ] # b  - [     3.729639040000000,     3.729639040000000,    -4.225696070000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.129288180000000,  0.129288180000000,  0.454660800000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.129288180000000,  0.674627380000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.674627380000000,  0.129288180000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.674627380000000,  0.674627380000000,  0.545339200000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.755968450000000,  0.916108410000000,  0.524784800000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.391323610000000,  0.231183650000000,  0.475215200000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.231183650000000,  0.755968450000000,  0.839860040000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.916108410000000,  0.391323610000000,  0.160139960000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.916108410000000,  0.755968450000000,  0.524784800000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.755968450000000,  0.231183650000000,  0.839860040000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.231183650000000,  0.391323610000000,  0.475215200000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.391323610000000,  0.916108410000000,  0.160139960000000 ]    mass: 1.007940  - symbol: N  # 13    coordinates: [  0.238212710000000,  0.238212710000000,  0.000000000000000 ]    mass: 14.006700  - symbol: N  # 14    coordinates: [  0.818694920000000,  0.818694920000000,  0.599928900000000 ]    mass: 14.006700  - symbol: N  # 15    coordinates: [  0.818694920000000,  0.218766020000000,  0.000000000000000 ]    mass: 14.006700  - symbol: N  # 16    coordinates: [  0.218766020000000,  0.818694920000000,  0.000000000000000 ]    mass: 14.006700  - symbol: N  # 17    coordinates: [  0.218766020000000,  0.218766020000000,  0.400071100000000 ]    mass: 14.006700  - symbol: O  # 18    coordinates: [  0.377889500000000,  0.377889500000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Cl # 19    coordinates: [  0.733148920000000,  0.233148920000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.233148920000000,  0.733148920000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.758213670000000,  0.758213670000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Os # 22    coordinates: [  0.032264920000000,  0.032264920000000,  0.000000000000000 ]    mass: 190.230000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.134061230761892,     0.118323701401459 ] # a*  - [     0.134061230761892,     0.000000000000000,     0.118323701401459 ] # b*  - [     0.134061230761892,     0.134061230761892,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.459278080000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.459278080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.451392139999999 ] # c  points:  - symbol: H  # 1    coordinates: [  0.227330400000000,  0.227330400000000,  0.901957780000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.272669600000000,  0.727330400000000,  0.401957780000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.227330400000000,  0.772669600000000,  0.901957780000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.772669600000000,  0.772669600000000,  0.901957780000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.342462380000000,  0.182322420000000,  0.573646030000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.157537620000000,  0.317677580000000,  0.073646030000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.182322420000000,  0.657537620000000,  0.573646030000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.317677580000000,  0.842462380000000,  0.073646030000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.682322420000000,  0.842462380000000,  0.073646030000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.157537620000000,  0.682322420000000,  0.073646030000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.817677580000000,  0.657537620000000,  0.573646030000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.342462380000000,  0.817677580000000,  0.573646030000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.727330400000000,  0.727330400000000,  0.401957780000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 14    coordinates: [  0.772669600000000,  0.227330400000000,  0.901957780000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 15    coordinates: [  0.727330400000000,  0.272669600000000,  0.401957780000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 16    coordinates: [  0.272669600000000,  0.272669600000000,  0.401957780000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 17    coordinates: [  0.842462380000000,  0.682322420000000,  0.073646030000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 18    coordinates: [  0.657537620000000,  0.817677580000000,  0.573646030000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 19    coordinates: [  0.682322420000000,  0.157537620000000,  0.073646030000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 20    coordinates: [  0.817677580000000,  0.342462380000000,  0.573646030000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 21    coordinates: [  0.182322420000000,  0.342462380000000,  0.573646030000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 22    coordinates: [  0.657537620000000,  0.182322420000000,  0.573646030000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.317677580000000,  0.157537620000000,  0.073646030000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.842462380000000,  0.317677580000000,  0.073646030000000 ]    mass: 1.007940    reduced_to: 12  - symbol: N  # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.738212710000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 26    coordinates: [  0.799964450000000,  0.799964450000000,  0.018730470000000 ]    mass: 14.006700    reduced_to: 26  - symbol: N  # 27    coordinates: [  0.200035550000000,  0.799964450000000,  0.018730470000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 28    coordinates: [  0.299964450000000,  0.700035550000000,  0.518730470000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 29    coordinates: [  0.200035550000000,  0.200035550000000,  0.018730470000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.238212710000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 31    coordinates: [  0.299964450000000,  0.299964450000000,  0.518730470000000 ]    mass: 14.006700    reduced_to: 26  - symbol: N  # 32    coordinates: [  0.700035550000000,  0.299964450000000,  0.518730470000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 33    coordinates: [  0.799964450000000,  0.200035550000000,  0.018730470000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 34    coordinates: [  0.700035550000000,  0.700035550000000,  0.518730470000000 ]    mass: 14.006700    reduced_to: 29  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.500000000000000,  0.877889500000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.377889500000000 ]    mass: 15.999400    reduced_to: 35  - symbol: Cl # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.733148920000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.000000000000000,  0.500000000000000,  0.733148920000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 39    coordinates: [  0.500000000000000,  0.500000000000000,  0.258213670000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.233148920000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 41    coordinates: [  0.500000000000000,  0.000000000000000,  0.233148920000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.758213670000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Os # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.532264920000000 ]    mass: 190.230000    reduced_to: 43  - symbol: Os # 44    coordinates: [  0.000000000000000,  0.000000000000000,  0.032264920000000 ]    mass: 190.230000    reduced_to: 43supercell:  lattice:  - [     7.459278080000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.459278080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.451392139999999 ] # c  points:  - symbol: H  # 1    coordinates: [  0.227330400000000,  0.227330400000000,  0.901957780000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.272669600000000,  0.727330400000000,  0.401957780000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.227330400000000,  0.772669600000000,  0.901957780000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.772669600000000,  0.772669600000000,  0.901957780000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.342462380000000,  0.182322420000000,  0.573646030000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.157537620000000,  0.317677580000000,  0.073646030000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.182322420000000,  0.657537620000000,  0.573646030000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.317677580000000,  0.842462380000000,  0.073646030000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.682322420000000,  0.842462380000000,  0.073646030000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.157537620000000,  0.682322420000000,  0.073646030000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.817677580000000,  0.657537620000000,  0.573646030000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.342462380000000,  0.817677580000000,  0.573646030000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.727330400000000,  0.727330400000000,  0.401957780000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 14    coordinates: [  0.772669600000000,  0.227330400000000,  0.901957780000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 15    coordinates: [  0.727330400000000,  0.272669600000000,  0.401957780000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 16    coordinates: [  0.272669600000000,  0.272669600000000,  0.401957780000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 17    coordinates: [  0.842462380000000,  0.682322420000000,  0.073646030000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 18    coordinates: [  0.657537620000000,  0.817677580000000,  0.573646030000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 19    coordinates: [  0.682322420000000,  0.157537620000000,  0.073646030000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 20    coordinates: [  0.817677580000000,  0.342462380000000,  0.573646030000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 21    coordinates: [  0.182322420000000,  0.342462380000000,  0.573646030000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 22    coordinates: [  0.657537620000000,  0.182322420000000,  0.573646030000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.317677580000000,  0.157537620000000,  0.073646030000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.842462380000000,  0.317677580000000,  0.073646030000000 ]    mass: 1.007940    reduced_to: 12  - symbol: N  # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.738212710000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 26    coordinates: [  0.799964450000000,  0.799964450000000,  0.018730470000000 ]    mass: 14.006700    reduced_to: 26  - symbol: N  # 27    coordinates: [  0.200035550000000,  0.799964450000000,  0.018730470000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 28    coordinates: [  0.299964450000000,  0.700035550000000,  0.518730470000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 29    coordinates: [  0.200035550000000,  0.200035550000000,  0.018730470000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.238212710000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 31    coordinates: [  0.299964450000000,  0.299964450000000,  0.518730470000000 ]    mass: 14.006700    reduced_to: 26  - symbol: N  # 32    coordinates: [  0.700035550000000,  0.299964450000000,  0.518730470000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 33    coordinates: [  0.799964450000000,  0.200035550000000,  0.018730470000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 34    coordinates: [  0.700035550000000,  0.700035550000000,  0.518730470000000 ]    mass: 14.006700    reduced_to: 29  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.500000000000000,  0.877889500000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.377889500000000 ]    mass: 15.999400    reduced_to: 35  - symbol: Cl # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.733148920000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.000000000000000,  0.500000000000000,  0.733148920000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 39    coordinates: [  0.500000000000000,  0.500000000000000,  0.258213670000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.233148920000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 41    coordinates: [  0.500000000000000,  0.000000000000000,  0.233148920000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.758213670000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Os # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.532264920000000 ]    mass: 190.230000    reduced_to: 43  - symbol: Os # 44    coordinates: [  0.000000000000000,  0.000000000000000,  0.032264920000000 ]    mass: 190.230000    reduced_to: 43displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0538261100000000, -0.0113555600000000,  0.0682614400000000 ]  - [   0.0002172100000000, -0.0001121500000000,  0.0004314100000000 ]  - [  -0.0005415700000000,  0.0001624800000000,  0.0003589800000000 ]  - [   0.0009220000000000,  0.0005079400000000,  0.0001449000000000 ]  - [  -0.0006123400000000,  0.0004239200000000, -0.0005905100000000 ]  - [   0.0031937300000000,  0.0042059700000000, -0.0095619400000000 ]  - [  -0.0002205100000000,  0.0000733900000000,  0.0003085800000000 ]  - [  -0.0003228000000000, -0.0001786200000000,  0.0001317900000000 ]  - [   0.0000764600000000, -0.0002173600000000,  0.0002438800000000 ]  - [   0.0002619600000000,  0.0002332600000000, -0.0001638200000000 ]  - [   0.0003121700000000, -0.0000040900000000,  0.0004657600000000 ]  - [  -0.0006228500000000, -0.0005446600000000, -0.0003708300000000 ]  - [  -0.0002776200000000, -0.0000405100000000,  0.0004286000000000 ]  - [   0.0009660200000000, -0.0001620300000000,  0.0003535100000000 ]  - [  -0.0002174700000000,  0.0001123300000000,  0.0004260300000000 ]  - [   0.0002536800000000,  0.0000813700000000,  0.0003194400000000 ]  - [  -0.0001540300000000,  0.0001524700000000, -0.0000281200000000 ]  - [   0.0007262800000000, -0.0006912400000000, -0.0005575300000000 ]  - [   0.0004330400000000,  0.0002130300000000,  0.0001740000000000 ]  - [   0.0001456400000000, -0.0000572400000000,  0.0002939900000000 ]  - [  -0.0002367700000000, -0.0001447300000000,  0.0004140900000000 ]  - [   0.0005695900000000,  0.0005446200000000, -0.0003630900000000 ]  - [  -0.0085254200000000, -0.0036349500000000,  0.0275820600000000 ]  - [  -0.0001441700000000, -0.0003138400000000, -0.0003394200000000 ]  - [   0.0002861000000000,  0.0004216600000000, -0.0037323000000000 ]  - [   0.0001254300000000,  0.0007776600000000,  0.0016662600000000 ]  - [   0.0005034600000000, -0.0004659700000000,  0.0001446900000000 ]  - [   0.0000135800000000,  0.0006070100000000,  0.0000105800000000 ]  - [   0.0537869400000000,  0.0055409400000000, -0.0751764200000000 ]  - [   0.0006604400000000,  0.0003535500000000,  0.0002230900000000 ]  - 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