# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/818bd621-0fc5-4496-80fc-650c0ae440bb/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 BaP10 / Cmc2_1 (36) / materials id 28035](https://mdr.nims.go.jp/datasets/5f67d3e8-2488-45f9-8349-f60e90cd5410)

## 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: "Cmc2_1"  number: 36  Hall_symbol: "C 2c -2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.209835355000000,    -6.239873470000000,     0.000000000000000 ] # a  - [     3.209835355000000,     6.239873470000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.790359850000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.811341140000000,  0.188658860000000,  0.001957550000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.188658860000000,  0.811341140000000,  0.501957550000000 ]    mass: 137.327000  - symbol: P  # 3    coordinates: [  0.617989530000000,  0.382010470000000,  0.605945440000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.382010470000000,  0.617989530000000,  0.105945440000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.930648500000000,  0.069351500000000,  0.556630490000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.069351500000000,  0.930648500000000,  0.056630490000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.597746210000000,  0.402253790000000,  0.788235160000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.402253790000000,  0.597746210000000,  0.288235160000000 ]    mass: 30.973762  - symbol: P  # 9    coordinates: [  0.196791290000000,  0.803208710000000,  0.926567400000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.803208710000000,  0.196791290000000,  0.426567400000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.094495090000000,  0.905504910000000,  0.774422670000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.905504910000000,  0.094495090000000,  0.274422670000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.450387240000000,  0.549612760000000,  0.562904820000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.549612760000000,  0.450387240000000,  0.062904820000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.615005010000000,  0.870416270000000,  0.666665350000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.384994990000000,  0.129583730000000,  0.166665350000000 ]    mass: 30.973762  - symbol: P  # 17    coordinates: [  0.129583730000000,  0.384994990000000,  0.666665350000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.870416270000000,  0.615005010000000,  0.166665350000000 ]    mass: 30.973762  - symbol: P  # 19    coordinates: [  0.730586600000000,  0.772460740000000,  0.819702860000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.269413400000000,  0.227539260000000,  0.319702860000000 ]    mass: 30.973762  - symbol: P  # 21    coordinates: [  0.227539260000000,  0.269413400000000,  0.819702860000000 ]    mass: 30.973762  - symbol: P  # 22    coordinates: [  0.772460740000000,  0.730586600000000,  0.319702860000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [     0.155771229580715,    -0.080129829940286,     0.000000000000000 ] # a*  - [     0.155771229580715,     0.080129829940286,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.084815053376000 ] # c*unit_cell:  lattice:  - [     6.419670710000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.479746940000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.790359850000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.188658860000000,  0.001957550000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.500000000000000,  0.311341140000000,  0.501957550000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.500000000000000,  0.688658860000000,  0.001957550000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.000000000000000,  0.811341140000000,  0.501957550000000 ]    mass: 137.327000    reduced_to: 2  - symbol: P  # 5    coordinates: [  0.000000000000000,  0.382010470000000,  0.605945440000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.500000000000000,  0.117989530000000,  0.105945440000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.000000000000000,  0.069351500000000,  0.556630490000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.500000000000000,  0.430648500000000,  0.056630490000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.000000000000000,  0.402253790000000,  0.788235160000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.500000000000000,  0.097746210000000,  0.288235160000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.500000000000000,  0.303208710000000,  0.926567400000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.000000000000000,  0.196791290000000,  0.426567400000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.500000000000000,  0.405504910000000,  0.774422670000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.000000000000000,  0.094495090000000,  0.274422670000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.500000000000000,  0.049612760000000,  0.562904820000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.000000000000000,  0.450387240000000,  0.062904820000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.742710640000000,  0.127705630000000,  0.666665350000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.757289360000000,  0.372294370000000,  0.166665350000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.257289360000000,  0.127705630000000,  0.666665350000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.242710640000000,  0.372294370000000,  0.166665350000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.751523670000000,  0.020937070000000,  0.819702860000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.748476330000000,  0.479062930000000,  0.319702860000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 23    coordinates: [  0.248476330000000,  0.020937070000000,  0.819702860000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.251523670000000,  0.479062930000000,  0.319702860000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.500000000000000,  0.882010470000000,  0.605945440000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 26    coordinates: [  0.000000000000000,  0.617989530000000,  0.105945440000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 27    coordinates: [  0.500000000000000,  0.569351500000000,  0.556630490000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 28    coordinates: [  0.000000000000000,  0.930648500000000,  0.056630490000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 29    coordinates: [  0.500000000000000,  0.902253790000000,  0.788235160000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 30    coordinates: [  0.000000000000000,  0.597746210000000,  0.288235160000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 31    coordinates: [  0.000000000000000,  0.803208710000000,  0.926567400000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 32    coordinates: [  0.500000000000000,  0.696791290000000,  0.426567400000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 33    coordinates: [  0.000000000000000,  0.905504910000000,  0.774422670000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 34    coordinates: [  0.500000000000000,  0.594495090000000,  0.274422670000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 35    coordinates: [  0.000000000000000,  0.549612760000000,  0.562904820000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 36    coordinates: [  0.500000000000000,  0.950387240000000,  0.062904820000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 37    coordinates: [  0.242710640000000,  0.627705630000000,  0.666665350000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 38    coordinates: [  0.257289360000000,  0.872294370000000,  0.166665350000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 39    coordinates: [  0.757289360000000,  0.627705630000000,  0.666665350000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 40    coordinates: [  0.742710640000000,  0.872294370000000,  0.166665350000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 41    coordinates: [  0.251523670000000,  0.520937070000000,  0.819702860000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 42    coordinates: [  0.248476330000000,  0.979062930000000,  0.319702860000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 43    coordinates: [  0.748476330000000,  0.520937070000000,  0.819702860000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 44    coordinates: [  0.751523670000000,  0.979062930000000,  0.319702860000000 ]    mass: 30.973762    reduced_to: 24supercell:  lattice:  - [    12.839341420000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.479746940000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.790359850000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.188658860000000,  0.001957550000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.500000000000000,  0.188658860000000,  0.001957550000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.250000000000000,  0.311341140000000,  0.501957550000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.750000000000000,  0.311341140000000,  0.501957550000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.250000000000000,  0.688658860000000,  0.001957550000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.750000000000000,  0.688658860000000,  0.001957550000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 7    coordinates: [  0.000000000000000,  0.811341140000000,  0.501957550000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 8    coordinates: [  0.500000000000000,  0.811341140000000,  0.501957550000000 ]    mass: 137.327000    reduced_to: 3  - symbol: P  # 9    coordinates: [  0.000000000000000,  0.382010470000000,  0.605945440000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.500000000000000,  0.382010470000000,  0.605945440000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 11    coordinates: [  0.250000000000000,  0.117989530000000,  0.105945440000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.750000000000000,  0.117989530000000,  0.105945440000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 13    coordinates: [  0.000000000000000,  0.069351500000000,  0.556630490000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.500000000000000,  0.069351500000000,  0.556630490000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 15    coordinates: [  0.250000000000000,  0.430648500000000,  0.056630490000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.750000000000000,  0.430648500000000,  0.056630490000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 17    coordinates: [  0.000000000000000,  0.402253790000000,  0.788235160000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.500000000000000,  0.402253790000000,  0.788235160000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 19    coordinates: [  0.250000000000000,  0.097746210000000,  0.288235160000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.750000000000000,  0.097746210000000,  0.288235160000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 21    coordinates: [  0.250000000000000,  0.303208710000000,  0.926567400000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.750000000000000,  0.303208710000000,  0.926567400000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 23    coordinates: [  0.000000000000000,  0.196791290000000,  0.426567400000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.500000000000000,  0.196791290000000,  0.426567400000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 25    coordinates: [  0.250000000000000,  0.405504910000000,  0.774422670000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.750000000000000,  0.405504910000000,  0.774422670000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 27    coordinates: [  0.000000000000000,  0.094495090000000,  0.274422670000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.500000000000000,  0.094495090000000,  0.274422670000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 29    coordinates: [  0.250000000000000,  0.049612760000000,  0.562904820000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.750000000000000,  0.049612760000000,  0.562904820000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 31    coordinates: [  0.000000000000000,  0.450387240000000,  0.062904820000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.500000000000000,  0.450387240000000,  0.062904820000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 33    coordinates: [  0.371355320000000,  0.127705630000000,  0.666665350000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.871355320000000,  0.127705630000000,  0.666665350000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 35    coordinates: [  0.378644680000000,  0.372294370000000,  0.166665350000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.878644680000000,  0.372294370000000,  0.166665350000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 37    coordinates: [  0.128644680000000,  0.127705630000000,  0.666665350000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.628644680000000,  0.127705630000000,  0.666665350000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 39    coordinates: [  0.121355320000000,  0.372294370000000,  0.166665350000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 40    coordinates: [  0.621355320000000,  0.372294370000000,  0.166665350000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 41    coordinates: [  0.375761835000000,  0.020937070000000,  0.819702860000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 42    coordinates: [  0.875761835000000,  0.020937070000000,  0.819702860000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 43    coordinates: [  0.374238165000000,  0.479062930000000,  0.319702860000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 44    coordinates: [  0.874238165000000,  0.479062930000000,  0.319702860000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 45    coordinates: [  0.124238165000000,  0.020937070000000,  0.819702860000000 ]    mass: 30.973762    reduced_to: 45  - symbol: P  # 46    coordinates: [  0.624238165000000,  0.020937070000000,  0.819702860000000 ]    mass: 30.973762    reduced_to: 45  - symbol: P  # 47    coordinates: [  0.125761835000000,  0.479062930000000,  0.319702860000000 ]    mass: 30.973762    reduced_to: 47  - symbol: P  # 48    coordinates: [  0.625761835000000,  0.479062930000000,  0.319702860000000 ]    mass: 30.973762    reduced_to: 47  - symbol: P  # 49    coordinates: [  0.250000000000000,  0.882010470000000,  0.605945440000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 50    coordinates: [  0.750000000000000,  0.882010470000000,  0.605945440000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 51    coordinates: [  0.000000000000000,  0.617989530000000,  0.105945440000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 52    coordinates: [  0.500000000000000,  0.617989530000000,  0.105945440000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 53    coordinates: [  0.250000000000000,  0.569351500000000,  0.556630490000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 54    coordinates: [  0.750000000000000,  0.569351500000000,  0.556630490000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 55    coordinates: [  0.000000000000000,  0.930648500000000,  0.056630490000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 56    coordinates: [  0.500000000000000,  0.930648500000000,  0.056630490000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 57    coordinates: [  0.250000000000000,  0.902253790000000,  0.788235160000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 58    coordinates: [  0.750000000000000,  0.902253790000000,  0.788235160000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 59    coordinates: [  0.000000000000000,  0.597746210000000,  0.288235160000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 60    coordinates: [  0.500000000000000,  0.597746210000000,  0.288235160000000 ]    mass: 30.973762    reduced_to: 19  - 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