# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8496f5dc-53c3-4043-9074-2e32170f3263/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 SrZnP2O7 / P2_1/c (14) / materials id 558616](https://mdr.nims.go.jp/datasets/9abe3dc7-7b37-419b-bf3d-403279a943b5)

## 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:  - [     5.322112620000000,     0.000000000000000,     0.005337310000000 ] # a  - [     0.000000000000000,     8.184678720000001,     0.000000000000000 ] # b  - [    -5.259279650000000,     0.000000000000000,    12.750499880000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.990637930000000,  0.337614810000000,  0.279353740000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.009362070000000,  0.837614810000000,  0.220646260000000 ]    mass: 87.620000  - symbol: Sr # 3    coordinates: [  0.009362070000000,  0.662385190000000,  0.720646260000000 ]    mass: 87.620000  - symbol: Sr # 4    coordinates: [  0.990637930000000,  0.162385190000000,  0.779353740000000 ]    mass: 87.620000  - symbol: Zn # 5    coordinates: [  0.274248370000000,  0.349298380000000,  0.604991180000000 ]    mass: 65.380000  - symbol: Zn # 6    coordinates: [  0.725751630000000,  0.650701620000000,  0.395008820000000 ]    mass: 65.380000  - symbol: Zn # 7    coordinates: [  0.725751630000000,  0.849298380000000,  0.895008820000000 ]    mass: 65.380000  - symbol: Zn # 8    coordinates: [  0.274248370000000,  0.150701620000000,  0.104991180000000 ]    mass: 65.380000  - symbol: P  # 9    coordinates: [  0.581180150000000,  0.033132710000000,  0.334541370000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.418819850000000,  0.966867290000000,  0.665458630000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.661810330000000,  0.198764180000000,  0.980454990000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.338189670000000,  0.801235820000000,  0.019545010000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.338189670000000,  0.698764180000000,  0.519545010000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.661810330000000,  0.301235820000000,  0.480454990000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.581180150000000,  0.466867290000000,  0.834541370000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.418819850000000,  0.533132710000000,  0.165458630000000 ]    mass: 30.973762  - symbol: O  # 17    coordinates: [  0.274077220000000,  0.597458390000000,  0.601564410000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.321914760000000,  0.612014320000000,  0.049753920000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.315993160000000,  0.118809880000000,  0.265677760000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.114130760000000,  0.683873980000000,  0.409992770000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.484237720000000,  0.354761830000000,  0.152859610000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.191025870000000,  0.942881600000000,  0.704784970000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.725922780000000,  0.097458390000000,  0.898435590000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.678085240000000,  0.387985680000000,  0.950246080000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.627533940000000,  0.666053890000000,  0.525866030000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.114130760000000,  0.816126020000000,  0.909992770000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.627533940000000,  0.833946110000000,  0.025866030000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.515762280000000,  0.645238170000000,  0.847140390000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.808974130000000,  0.057118400000000,  0.295215030000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.315993160000000,  0.381190120000000,  0.765677760000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.725922780000000,  0.402541610000000,  0.398435590000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.321914760000000,  0.887985680000000,  0.549753920000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.684006840000000,  0.618809880000000,  0.234322240000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.885869240000000,  0.316126020000000,  0.590007230000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.885869240000000,  0.183873980000000,  0.090007230000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.515762280000000,  0.854761830000000,  0.347140390000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.684006840000000,  0.881190120000000,  0.734322240000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.484237720000000,  0.145238170000000,  0.652859610000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.274077220000000,  0.902541610000000,  0.101564410000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.678085240000000,  0.112014320000000,  0.450246080000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.372466060000000,  0.333946110000000,  0.474133970000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.808974130000000,  0.442881600000000,  0.795215030000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.191025870000000,  0.557118400000000,  0.204784970000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.372466060000000,  0.166053890000000,  0.974133970000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.187817618345726,     0.000000000000000,     0.077470325663588 ] # a*  - [     0.000000000000000,     0.122179505660547,     0.000000000000000 ] # b*  - [    -0.000078619729580,     0.000000000000000,     0.078395868888564 ] # c*unit_cell:  lattice:  - [     5.322112620000000,     0.000000000000000,     0.005337310000000 ] # a  - [     0.000000000000000,     8.184678720000001,     0.000000000000000 ] # b  - [    -5.259279650000000,     0.000000000000000,    12.750499880000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.990637930000000,  0.337614810000000,  0.279353740000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.009362070000000,  0.837614810000000,  0.220646260000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.009362070000000,  0.662385190000000,  0.720646260000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.990637930000000,  0.162385190000000,  0.779353740000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Zn # 5    coordinates: [  0.274248370000000,  0.349298380000000,  0.604991180000000 ]    mass: 65.380000    reduced_to: 5  - symbol: Zn # 6    coordinates: [  0.725751630000000,  0.650701620000000,  0.395008820000000 ]    mass: 65.380000    reduced_to: 6  - symbol: Zn # 7    coordinates: [  0.725751630000000,  0.849298380000000,  0.895008820000000 ]    mass: 65.380000    reduced_to: 7  - symbol: Zn # 8    coordinates: [  0.274248370000000,  0.150701620000000,  0.104991180000000 ]    mass: 65.380000    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.581180150000000,  0.033132710000000,  0.334541370000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.418819850000000,  0.966867290000000,  0.665458630000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.661810330000000,  0.198764180000000,  0.980454990000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.338189670000000,  0.801235820000000,  0.019545010000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.338189670000000,  0.698764180000000,  0.519545010000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.661810330000000,  0.301235820000000,  0.480454990000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.581180150000000,  0.466867290000000,  0.834541370000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.418819850000000,  0.533132710000000,  0.165458630000000 ]    mass: 30.973762    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.274077220000000,  0.597458390000000,  0.601564410000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.321914760000000,  0.612014320000000,  0.049753920000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.315993160000000,  0.118809880000000,  0.265677760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.114130760000000,  0.683873980000000,  0.409992770000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.484237720000000,  0.354761830000000,  0.152859610000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.191025870000000,  0.942881600000000,  0.704784970000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.725922780000000,  0.097458390000000,  0.898435590000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.678085240000000,  0.387985680000000,  0.950246080000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.627533940000000,  0.666053890000000,  0.525866030000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.114130760000000,  0.816126020000000,  0.909992770000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.627533940000000,  0.833946110000000,  0.025866030000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.515762280000000,  0.645238170000000,  0.847140390000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.808974130000000,  0.057118400000000,  0.295215030000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.315993160000000,  0.381190120000000,  0.765677760000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.725922780000000,  0.402541610000000,  0.398435590000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.321914760000000,  0.887985680000000,  0.549753920000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.684006840000000,  0.618809880000000,  0.234322240000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.885869240000000,  0.316126020000000,  0.590007230000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.885869240000000,  0.183873980000000,  0.090007230000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.515762280000000,  0.854761830000000,  0.347140390000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.684006840000000,  0.881190120000000,  0.734322240000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.484237720000000,  0.145238170000000,  0.652859610000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.274077220000000,  0.902541610000000,  0.101564410000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.678085240000000,  0.112014320000000,  0.450246080000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.372466060000000,  0.333946110000000,  0.474133970000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.808974130000000,  0.442881600000000,  0.795215030000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.191025870000000,  0.557118400000000,  0.204784970000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.372466060000000,  0.166053890000000,  0.974133970000000 ]    mass: 15.999400    reduced_to: 44supercell:  lattice:  - [    10.644225240000001,     0.000000000000000,     0.010674620000000 ] # a  - [     0.000000000000000,     8.184678720000001,     0.000000000000000 ] # b  - [    -5.259279650000000,     0.000000000000000,    12.750499880000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.495318965000000,  0.337614810000000,  0.279353740000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.995318965000000,  0.337614810000000,  0.279353740000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 3    coordinates: [  0.004681035000000,  0.837614810000000,  0.220646260000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.504681035000000,  0.837614810000000,  0.220646260000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 5    coordinates: [  0.004681035000000,  0.662385190000000,  0.720646260000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.504681035000000,  0.662385190000000,  0.720646260000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 7    coordinates: [  0.495318965000000,  0.162385190000000,  0.779353740000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 8    coordinates: [  0.995318965000000,  0.162385190000000,  0.779353740000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Zn # 9    coordinates: [  0.137124185000000,  0.349298380000000,  0.604991180000000 ]    mass: 65.380000    reduced_to: 9  - symbol: Zn # 10    coordinates: [  0.637124185000000,  0.349298380000000,  0.604991180000000 ]    mass: 65.380000    reduced_to: 9  - symbol: Zn # 11    coordinates: [  0.362875815000000,  0.650701620000000,  0.395008820000000 ]    mass: 65.380000    reduced_to: 11  - symbol: Zn # 12    coordinates: [  0.862875815000000,  0.650701620000000,  0.395008820000000 ]    mass: 65.380000    reduced_to: 11  - symbol: Zn # 13    coordinates: [  0.362875815000000,  0.849298380000000,  0.895008820000000 ]    mass: 65.380000    reduced_to: 13  - symbol: Zn # 14    coordinates: [  0.862875815000000,  0.849298380000000,  0.895008820000000 ]    mass: 65.380000    reduced_to: 13  - symbol: Zn # 15    coordinates: [  0.137124185000000,  0.150701620000000,  0.104991180000000 ]    mass: 65.380000    reduced_to: 15  - symbol: Zn # 16    coordinates: [  0.637124185000000,  0.150701620000000,  0.104991180000000 ]    mass: 65.380000    reduced_to: 15  - symbol: P  # 17    coordinates: [  0.290590075000000,  0.033132710000000,  0.334541370000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.790590075000000,  0.033132710000000,  0.334541370000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 19    coordinates: [  0.209409925000000,  0.966867290000000,  0.665458630000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.709409925000000,  0.966867290000000,  0.665458630000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 21    coordinates: [  0.330905165000000,  0.198764180000000,  0.980454990000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.830905165000000,  0.198764180000000,  0.980454990000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 23    coordinates: [  0.169094835000000,  0.801235820000000,  0.019545010000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.669094835000000,  0.801235820000000,  0.019545010000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 25    coordinates: [  0.169094835000000,  0.698764180000000,  0.519545010000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.669094835000000,  0.698764180000000,  0.519545010000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 27    coordinates: [  0.330905165000000,  0.301235820000000,  0.480454990000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.830905165000000,  0.301235820000000,  0.480454990000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 29    coordinates: [  0.290590075000000,  0.466867290000000,  0.834541370000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.790590075000000,  0.466867290000000,  0.834541370000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 31    coordinates: [  0.209409925000000,  0.533132710000000,  0.165458630000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.709409925000000,  0.533132710000000,  0.165458630000000 ]    mass: 30.973762    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.137038610000000,  0.597458390000000,  0.601564410000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.637038610000000,  0.597458390000000,  0.601564410000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.160957380000000,  0.612014320000000,  0.049753920000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.660957380000000,  0.612014320000000,  0.049753920000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.157996580000000,  0.118809880000000,  0.265677760000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.657996580000000,  0.118809880000000,  0.265677760000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.057065380000000,  0.683873980000000,  0.409992770000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.557065380000000,  0.683873980000000,  0.409992770000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.242118860000000,  0.354761830000000,  0.152859610000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.742118860000000,  0.354761830000000,  0.152859610000000 ]    mass: 15.999400    reduced_to: 41  - 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