# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d15052ab-58ab-4527-bd74-145a943cc3a8/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 BaZnAs2O7 / P2_1/c (14) / materials id 554083](https://mdr.nims.go.jp/datasets/6054f8bd-b9ad-4d27-b935-e9ffc020d983)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.657713030000000,     0.000000000000000,     0.001632030000000 ] # a  - [     0.000000000000000,     8.519726830000000,     0.000000000000000 ] # b  - [    -5.617507110000000,     0.000000000000000,    13.349461870000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000455040000000,  0.653173290000000,  0.785801040000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.999544960000000,  0.153173290000000,  0.714198960000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.999544960000000,  0.346826710000000,  0.214198960000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.000455040000000,  0.846826710000000,  0.285801040000000 ]    mass: 137.327000  - symbol: Zn # 5    coordinates: [  0.719539310000000,  0.149013060000000,  0.386993850000000 ]    mass: 65.380000  - symbol: Zn # 6    coordinates: [  0.280460690000000,  0.649013060000000,  0.113006150000000 ]    mass: 65.380000  - symbol: Zn # 7    coordinates: [  0.719539310000000,  0.350986940000000,  0.886993850000000 ]    mass: 65.380000  - symbol: Zn # 8    coordinates: [  0.280460690000000,  0.850986940000000,  0.613006150000000 ]    mass: 65.380000  - symbol: As # 9    coordinates: [  0.407998300000000,  0.033024140000000,  0.157385850000000 ]    mass: 74.921600  - symbol: As # 10    coordinates: [  0.658016890000000,  0.683850490000000,  0.987251610000000 ]    mass: 74.921600  - symbol: As # 11    coordinates: [  0.592001700000000,  0.533024140000000,  0.342614150000000 ]    mass: 74.921600  - symbol: As # 12    coordinates: [  0.407998300000000,  0.466975860000000,  0.657385850000000 ]    mass: 74.921600  - symbol: As # 13    coordinates: [  0.341983110000000,  0.183850490000000,  0.512748390000000 ]    mass: 74.921600  - symbol: As # 14    coordinates: [  0.658016890000000,  0.816149510000000,  0.487251610000000 ]    mass: 74.921600  - symbol: As # 15    coordinates: [  0.592001700000000,  0.966975860000000,  0.842614150000000 ]    mass: 74.921600  - symbol: As # 16    coordinates: [  0.341983110000000,  0.316149510000000,  0.012748390000000 ]    mass: 74.921600  - symbol: O  # 17    coordinates: [  0.326785740000000,  0.387399460000000,  0.536185710000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.320816870000000,  0.621733430000000,  0.264212390000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.673214260000000,  0.887399460000000,  0.963814290000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.908883460000000,  0.837511310000000,  0.597648150000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.838631250000000,  0.559526680000000,  0.309237150000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.362069480000000,  0.850801340000000,  0.484724880000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.305569750000000,  0.408729850000000,  0.109849670000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.679183130000000,  0.121733430000000,  0.235787610000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.091116540000000,  0.337511310000000,  0.902351850000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.637930520000000,  0.350801340000000,  0.015275120000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.694430250000000,  0.591270150000000,  0.890150330000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.161368750000000,  0.440473320000000,  0.690762850000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.091116540000000,  0.162488690000000,  0.402351850000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.326785740000000,  0.112600540000000,  0.036185710000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.673214260000000,  0.612600540000000,  0.463814290000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.513619310000000,  0.344888350000000,  0.351376080000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.513619310000000,  0.155111650000000,  0.851376080000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.679183130000000,  0.378266570000000,  0.735787610000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.486380690000000,  0.844888350000000,  0.148623920000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.838631250000000,  0.940473320000000,  0.809237150000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.486380690000000,  0.655111650000000,  0.648623920000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.161368750000000,  0.059526680000000,  0.190762850000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.305569750000000,  0.091270150000000,  0.609849670000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.694430250000000,  0.908729850000000,  0.390150330000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.362069480000000,  0.649198660000000,  0.984724880000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.320816870000000,  0.878266570000000,  0.764212390000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.908883460000000,  0.662488690000000,  0.097648150000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.637930520000000,  0.149198660000000,  0.515275120000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.176728410198949,     0.000000000000000,     0.074368024007217 ] # a*  - [     0.000000000000000,     0.117374655309224,     0.000000000000000 ] # b*  - [    -0.000021605819778,     0.000000000000000,     0.074900294775236 ] # c*unit_cell:  lattice:  - [     5.657713030000000,     0.000000000000000,     0.001632030000000 ] # a  - [     0.000000000000000,     8.519726830000000,     0.000000000000000 ] # b  - [    -5.617507110000000,     0.000000000000000,    13.349461870000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000455040000000,  0.653173290000000,  0.785801040000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.999544960000000,  0.153173290000000,  0.714198960000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.999544960000000,  0.346826710000000,  0.214198960000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.000455040000000,  0.846826710000000,  0.285801040000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Zn # 5    coordinates: [  0.719539310000000,  0.149013060000000,  0.386993850000000 ]    mass: 65.380000    reduced_to: 5  - symbol: Zn # 6    coordinates: [  0.280460690000000,  0.649013060000000,  0.113006150000000 ]    mass: 65.380000    reduced_to: 6  - symbol: Zn # 7    coordinates: [  0.719539310000000,  0.350986940000000,  0.886993850000000 ]    mass: 65.380000    reduced_to: 7  - symbol: Zn # 8    coordinates: [  0.280460690000000,  0.850986940000000,  0.613006150000000 ]    mass: 65.380000    reduced_to: 8  - symbol: As # 9    coordinates: [  0.407998300000000,  0.033024140000000,  0.157385850000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 10    coordinates: [  0.658016890000000,  0.683850490000000,  0.987251610000000 ]    mass: 74.921600    reduced_to: 10  - symbol: As # 11    coordinates: [  0.592001700000000,  0.533024140000000,  0.342614150000000 ]    mass: 74.921600    reduced_to: 11  - symbol: As # 12    coordinates: [  0.407998300000000,  0.466975860000000,  0.657385850000000 ]    mass: 74.921600    reduced_to: 12  - symbol: As # 13    coordinates: [  0.341983110000000,  0.183850490000000,  0.512748390000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 14    coordinates: [  0.658016890000000,  0.816149510000000,  0.487251610000000 ]    mass: 74.921600    reduced_to: 14  - symbol: As # 15    coordinates: [  0.592001700000000,  0.966975860000000,  0.842614150000000 ]    mass: 74.921600    reduced_to: 15  - symbol: As # 16    coordinates: [  0.341983110000000,  0.316149510000000,  0.012748390000000 ]    mass: 74.921600    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.326785740000000,  0.387399460000000,  0.536185710000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.320816870000000,  0.621733430000000,  0.264212390000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.673214260000000,  0.887399460000000,  0.963814290000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.908883460000000,  0.837511310000000,  0.597648150000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.838631250000000,  0.559526680000000,  0.309237150000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.362069480000000,  0.850801340000000,  0.484724880000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.305569750000000,  0.408729850000000,  0.109849670000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.679183130000000,  0.121733430000000,  0.235787610000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.091116540000000,  0.337511310000000,  0.902351850000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.637930520000000,  0.350801340000000,  0.015275120000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.694430250000000,  0.591270150000000,  0.890150330000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.161368750000000,  0.440473320000000,  0.690762850000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.091116540000000,  0.162488690000000,  0.402351850000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.326785740000000,  0.112600540000000,  0.036185710000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.673214260000000,  0.612600540000000,  0.463814290000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.513619310000000,  0.344888350000000,  0.351376080000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.513619310000000,  0.155111650000000,  0.851376080000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.679183130000000,  0.378266570000000,  0.735787610000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.486380690000000,  0.844888350000000,  0.148623920000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.838631250000000,  0.940473320000000,  0.809237150000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.486380690000000,  0.655111650000000,  0.648623920000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.161368750000000,  0.059526680000000,  0.190762850000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.305569750000000,  0.091270150000000,  0.609849670000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.694430250000000,  0.908729850000000,  0.390150330000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.362069480000000,  0.649198660000000,  0.984724880000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.320816870000000,  0.878266570000000,  0.764212390000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.908883460000000,  0.662488690000000,  0.097648150000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.637930520000000,  0.149198660000000,  0.515275120000000 ]    mass: 15.999400    reduced_to: 44supercell:  lattice:  - [    11.315426060000000,     0.000000000000000,     0.003264060000000 ] # a  - [     0.000000000000000,     8.519726830000000,     0.000000000000000 ] # b  - [    -5.617507110000000,     0.000000000000000,    13.349461870000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000227520000000,  0.653173290000000,  0.785801040000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.500227520000000,  0.653173290000000,  0.785801040000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.499772480000000,  0.153173290000000,  0.714198960000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.999772480000000,  0.153173290000000,  0.714198960000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.499772480000000,  0.346826710000000,  0.214198960000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.999772480000000,  0.346826710000000,  0.214198960000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.000227520000000,  0.846826710000000,  0.285801040000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.500227520000000,  0.846826710000000,  0.285801040000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Zn # 9    coordinates: [  0.359769655000000,  0.149013060000000,  0.386993850000000 ]    mass: 65.380000    reduced_to: 9  - symbol: Zn # 10    coordinates: [  0.859769655000000,  0.149013060000000,  0.386993850000000 ]    mass: 65.380000    reduced_to: 9  - symbol: Zn # 11    coordinates: [  0.140230345000000,  0.649013060000000,  0.113006150000000 ]    mass: 65.380000    reduced_to: 11  - symbol: Zn # 12    coordinates: [  0.640230345000000,  0.649013060000000,  0.113006150000000 ]    mass: 65.380000    reduced_to: 11  - symbol: Zn # 13    coordinates: [  0.359769655000000,  0.350986940000000,  0.886993850000000 ]    mass: 65.380000    reduced_to: 13  - symbol: Zn # 14    coordinates: [  0.859769655000000,  0.350986940000000,  0.886993850000000 ]    mass: 65.380000    reduced_to: 13  - symbol: Zn # 15    coordinates: [  0.140230345000000,  0.850986940000000,  0.613006150000000 ]    mass: 65.380000    reduced_to: 15  - symbol: Zn # 16    coordinates: [  0.640230345000000,  0.850986940000000,  0.613006150000000 ]    mass: 65.380000    reduced_to: 15  - symbol: As # 17    coordinates: [  0.203999150000000,  0.033024140000000,  0.157385850000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 18    coordinates: [  0.703999150000000,  0.033024140000000,  0.157385850000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 19    coordinates: [  0.329008445000000,  0.683850490000000,  0.987251610000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 20    coordinates: [  0.829008445000000,  0.683850490000000,  0.987251610000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 21    coordinates: [  0.296000850000000,  0.533024140000000,  0.342614150000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 22    coordinates: [  0.796000850000000,  0.533024140000000,  0.342614150000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 23    coordinates: [  0.203999150000000,  0.466975860000000,  0.657385850000000 ]    mass: 74.921600    reduced_to: 23  - symbol: As # 24    coordinates: [  0.703999150000000,  0.466975860000000,  0.657385850000000 ]    mass: 74.921600    reduced_to: 23  - symbol: As # 25    coordinates: [  0.170991555000000,  0.183850490000000,  0.512748390000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 26    coordinates: [  0.670991555000000,  0.183850490000000,  0.512748390000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 27    coordinates: [  0.329008445000000,  0.816149510000000,  0.487251610000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 28    coordinates: [  0.829008445000000,  0.816149510000000,  0.487251610000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 29    coordinates: [  0.296000850000000,  0.966975860000000,  0.842614150000000 ]    mass: 74.921600    reduced_to: 29  - symbol: As # 30    coordinates: [  0.796000850000000,  0.966975860000000,  0.842614150000000 ]    mass: 74.921600    reduced_to: 29  - symbol: As # 31    coordinates: [  0.170991555000000,  0.316149510000000,  0.012748390000000 ]    mass: 74.921600    reduced_to: 31  - symbol: As # 32    coordinates: [  0.670991555000000,  0.316149510000000,  0.012748390000000 ]    mass: 74.921600    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.163392870000000,  0.387399460000000,  0.536185710000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.663392870000000,  0.387399460000000,  0.536185710000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.160408435000000,  0.621733430000000,  0.264212390000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.660408435000000,  0.621733430000000,  0.264212390000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.336607130000000,  0.887399460000000,  0.963814290000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.836607130000000,  0.887399460000000,  0.963814290000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.454441730000000,  0.837511310000000,  0.597648150000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.954441730000000,  0.837511310000000,  0.597648150000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.419315625000000,  0.559526680000000,  0.309237150000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.919315625000000,  0.559526680000000,  0.309237150000000 ]    mass: 15.999400    reduced_to: 41  - 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