# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1367c45e-f3e3-4799-9044-31ea1b9e00e5/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 TaPS6 / I4_1/acd (142) / materials id 27673](https://mdr.nims.go.jp/datasets/05724311-d7ab-4818-abf0-76b812d88671)

## 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: "I4_1/acd"  number: 142  Hall_symbol: "I 4bw 2aw -1bw"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:  - [    -7.944700865000000,     7.944700865000000,     6.567853310000000 ] # a  - [     7.944700865000000,    -7.944700865000000,     6.567853310000000 ] # b  - [     7.944700865000000,     7.944700865000000,    -6.567853310000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.694024680000000,  0.375000000000000,  0.819024680000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.194024680000000,  0.375000000000000,  0.319024680000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.125000000000000,  0.305975320000000,  0.680975320000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.625000000000000,  0.444024680000000,  0.319024680000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.055975320000000,  0.875000000000000,  0.680975320000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.555975320000000,  0.875000000000000,  0.180975320000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.625000000000000,  0.944024680000000,  0.819024680000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.125000000000000,  0.805975320000000,  0.180975320000000 ]    mass: 30.973762  - symbol: S  # 9    coordinates: [  0.169605410000000,  0.667796100000000,  0.590626090000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.749596340000000,  0.968692100000000,  0.216619720000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.718692100000000,  0.002072380000000,  0.719095760000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.282976620000000,  0.999596340000000,  0.280904240000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.752072380000000,  0.532976620000000,  0.783380280000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.967023380000000,  0.747927620000000,  0.216619720000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.500403660000000,  0.217023380000000,  0.719095760000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.497927620000000,  0.781307900000000,  0.280904240000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.672829990000000,  0.671020680000000,  0.090626090000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.421020680000000,  0.830394590000000,  0.498190690000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.332203900000000,  0.922829990000000,  0.501809310000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.580394590000000,  0.582203900000000,  0.909373910000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.917796100000000,  0.919605410000000,  0.090626090000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.577170010000000,  0.167796100000000,  0.498190690000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.669605410000000,  0.078979320000000,  0.501809310000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.828979320000000,  0.827170010000000,  0.909373910000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.077170010000000,  0.578979320000000,  0.409373910000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.328979320000000,  0.419605410000000,  0.001809310000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.417796100000000,  0.327170010000000,  0.998190690000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.531307900000000,  0.750403660000000,  0.783380280000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.832203900000000,  0.330394590000000,  0.409373910000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.172829990000000,  0.082203900000000,  0.001809310000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.080394590000000,  0.171020680000000,  0.998190690000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.921020680000000,  0.422829990000000,  0.590626090000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.538575890000000,  0.537230100000000,  0.291406150000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.287230100000000,  0.495823950000000,  0.498654210000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.997169740000000,  0.788575890000000,  0.501345790000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.245823950000000,  0.247169740000000,  0.708593850000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.252830260000000,  0.254176050000000,  0.291406150000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.711424110000000,  0.502830260000000,  0.498654210000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.004176050000000,  0.212769900000000,  0.501345790000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.962769900000000,  0.961424110000000,  0.708593850000000 ]    mass: 32.065000  - symbol: S  # 41    coordinates: [  0.211424110000000,  0.712769900000000,  0.208593850000000 ]    mass: 32.065000  - symbol: S  # 42    coordinates: [  0.462769900000000,  0.754176050000000,  0.001345790000000 ]    mass: 32.065000  - symbol: S  # 43    coordinates: [  0.752830260000000,  0.461424110000000,  0.998654210000000 ]    mass: 32.065000  - symbol: S  # 44    coordinates: [  0.504176050000000,  0.002830260000000,  0.791406150000000 ]    mass: 32.065000  - symbol: S  # 45    coordinates: [  0.497169740000000,  0.995823950000000,  0.208593850000000 ]    mass: 32.065000  - symbol: S  # 46    coordinates: [  0.038575890000000,  0.747169740000000,  0.001345790000000 ]    mass: 32.065000  - symbol: S  # 47    coordinates: [  0.745823950000000,  0.037230100000000,  0.998654210000000 ]    mass: 32.065000  - symbol: S  # 48    coordinates: [  0.787230100000000,  0.288575890000000,  0.791406150000000 ]    mass: 32.065000  - symbol: S  # 49    coordinates: [  0.218692100000000,  0.499596340000000,  0.716619720000000 ]    mass: 32.065000  - symbol: S  # 50    coordinates: [  0.031307900000000,  0.247927620000000,  0.780904240000000 ]    mass: 32.065000  - symbol: S  # 51    coordinates: [  0.467023380000000,  0.250403660000000,  0.219095760000000 ]    mass: 32.065000  - symbol: S  # 52    coordinates: [  0.997927620000000,  0.717023380000000,  0.716619720000000 ]    mass: 32.065000  - symbol: S  # 53    coordinates: [  0.782976620000000,  0.502072380000000,  0.283380280000000 ]    mass: 32.065000  - symbol: S  # 54    coordinates: [  0.249596340000000,  0.032976620000000,  0.780904240000000 ]    mass: 32.065000  - symbol: S  # 55    coordinates: [  0.252072380000000,  0.468692100000000,  0.219095760000000 ]    mass: 32.065000  - symbol: S  # 56    coordinates: [  0.000403660000000,  0.281307900000000,  0.283380280000000 ]    mass: 32.065000  - symbol: Ta # 57    coordinates: [  0.675055860000000,  0.824944140000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 58    coordinates: [  0.574944140000000,  0.074944140000000,  0.649888280000000 ]    mass: 180.947880  - symbol: Ta # 59    coordinates: [  0.425055860000000,  0.925055860000000,  0.350111720000000 ]    mass: 180.947880  - symbol: Ta # 60    coordinates: [  0.824944140000000,  0.675055860000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 61    coordinates: [  0.074944140000000,  0.425055860000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 62    coordinates: [  0.175055860000000,  0.175055860000000,  0.850111720000000 ]    mass: 180.947880  - symbol: Ta # 63    coordinates: [  0.324944140000000,  0.324944140000000,  0.149888280000000 ]    mass: 180.947880  - symbol: Ta # 64    coordinates: [  0.925055860000000,  0.574944140000000,  0.500000000000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.062935031601092,     0.076128375041312 ] # a*  - [     0.062935031601092,     0.000000000000000,     0.076128375041312 ] # b*  - [     0.062935031601092,     0.062935031601092,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    15.889401729999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.889401729999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.135706620000001 ] # c  points:  - symbol: P  # 1    coordinates: [  0.750000000000000,  0.069024680000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.750000000000000,  0.569024680000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.930975320000000,  0.750000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.569024680000000,  0.750000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.250000000000000,  0.430975320000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.250000000000000,  0.930975320000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.069024680000000,  0.750000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.430975320000000,  0.750000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.250000000000000,  0.569024680000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 10    coordinates: [  0.250000000000000,  0.069024680000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 11    coordinates: [  0.430975320000000,  0.250000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 12    coordinates: [  0.069024680000000,  0.250000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 13    coordinates: [  0.750000000000000,  0.930975320000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 14    coordinates: [  0.750000000000000,  0.430975320000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 15    coordinates: [  0.569024680000000,  0.250000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 16    coordinates: [  0.930975320000000,  0.250000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 8  - symbol: S  # 17    coordinates: [  0.044408390000000,  0.546217700000000,  0.623387710000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.217857740000000,  0.998761980000000,  0.750834360000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.001238020000000,  0.717857740000000,  0.000834360000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.998761980000000,  0.282142260000000,  0.000834360000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.782142260000000,  0.001238020000000,  0.750834360000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.498761980000000,  0.717857740000000,  0.249165640000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.717857740000000,  0.001238020000000,  0.499165640000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.782142260000000,  0.498761980000000,  0.999165640000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.044408390000000,  0.046217700000000,  0.626612290000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.953782300000000,  0.544408390000000,  0.876612290000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.046217700000000,  0.455591610000000,  0.876612290000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.955591610000000,  0.953782300000000,  0.626612290000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.546217700000000,  0.544408390000000,  0.373387710000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.544408390000000,  0.953782300000000,  0.623387710000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.955591610000000,  0.546217700000000,  0.123387710000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.953782300000000,  0.955591610000000,  0.873387710000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.955591610000000,  0.453782300000000,  0.623387710000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.046217700000000,  0.955591610000000,  0.373387710000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.953782300000000,  0.044408390000000,  0.373387710000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.001238020000000,  0.782142260000000,  0.749165640000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.453782300000000,  0.955591610000000,  0.876612290000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.455591610000000,  0.546217700000000,  0.626612290000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.044408390000000,  0.953782300000000,  0.126612290000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.046217700000000,  0.544408390000000,  0.376612290000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.645030180000000,  0.646375970000000,  0.892199920000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.853624030000000,  0.645030180000000,  0.642199920000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.146375970000000,  0.354969820000000,  0.642199920000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.854969820000000,  0.853624030000000,  0.392199920000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.646375970000000,  0.645030180000000,  0.607800080000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.645030180000000,  0.853624030000000,  0.857800080000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.854969820000000,  0.646375970000000,  0.357800080000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.353624030000000,  0.354969820000000,  0.607800080000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.354969820000000,  0.853624030000000,  0.357800080000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.146375970000000,  0.854969820000000,  0.607800080000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 51    coordinates: [  0.853624030000000,  0.145030180000000,  0.607800080000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 52    coordinates: [  0.145030180000000,  0.646375970000000,  0.857800080000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 53    coordinates: [  0.353624030000000,  0.854969820000000,  0.642199920000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.354969820000000,  0.646375970000000,  0.392199920000000 ]    mass: 32.065000    reduced_to: 54  - symbol: S  # 55    coordinates: [  0.145030180000000,  0.853624030000000,  0.892199920000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.646375970000000,  0.145030180000000,  0.642199920000000 ]    mass: 32.065000    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.998761980000000,  0.717857740000000,  0.500834360000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.998761980000000,  0.782142260000000,  0.249165640000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 59    coordinates: [  0.001238020000000,  0.217857740000000,  0.249165640000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 60    coordinates: [  0.217857740000000,  0.498761980000000,  0.499165640000000 ]    mass: 32.065000    reduced_to: 60  - symbol: S  # 61    coordinates: [  0.501238020000000,  0.782142260000000,  0.000834360000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.282142260000000,  0.498761980000000,  0.750834360000000 ]    mass: 32.065000    reduced_to: 62  - symbol: S  # 63    coordinates: [  0.217857740000000,  0.001238020000000,  0.250834360000000 ]    mass: 32.065000    reduced_to: 63  - symbol: S  # 64    coordinates: [  0.782142260000000,  0.501238020000000,  0.499165640000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 65    coordinates: [  0.544408390000000,  0.046217700000000,  0.123387710000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 66    coordinates: [  0.717857740000000,  0.498761980000000,  0.250834360000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 67    coordinates: [  0.501238020000000,  0.217857740000000,  0.500834360000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 68    coordinates: [  0.498761980000000,  0.782142260000000,  0.500834360000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 69    coordinates: [  0.282142260000000,  0.501238020000000,  0.250834360000000 ]    mass: 32.065000    reduced_to: 21  - 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