# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/12f8f578-2061-43a4-8f31-9ea0a28a65d9/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 Na2PbO2 / Pbcn (60) / materials id 27622](https://mdr.nims.go.jp/datasets/e350b0f0-d7cb-4b4f-845c-c516949f0afb)

## 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: "Pbcn"  number: 60  Hall_symbol: "-P 2n 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    16.845978509999998,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.902847760000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.950787820000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.086368380000000,  0.146934870000000,  0.563755550000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.413631620000000,  0.353065130000000,  0.063755550000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.913631620000000,  0.146934870000000,  0.936244450000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.586368380000000,  0.353065130000000,  0.436244450000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.913631620000000,  0.853065130000000,  0.436244450000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.586368380000000,  0.646934870000000,  0.936244450000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.086368380000000,  0.853065130000000,  0.063755550000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.413631620000000,  0.646934870000000,  0.563755550000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.597111330000000,  0.102864640000000,  0.890278360000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.902888670000000,  0.397135360000000,  0.390278360000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.597111330000000,  0.897135360000000,  0.390278360000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.902888670000000,  0.602864640000000,  0.890278360000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.402888670000000,  0.897135360000000,  0.109721640000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.097111330000000,  0.602864640000000,  0.609721640000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.402888670000000,  0.102864640000000,  0.609721640000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.097111330000000,  0.397135360000000,  0.109721640000000 ]    mass: 15.999400  - symbol: Na # 17    coordinates: [  0.363200720000000,  0.626613760000000,  0.916458520000000 ]    mass: 22.989769  - symbol: Na # 18    coordinates: [  0.136799280000000,  0.873386240000000,  0.416458520000000 ]    mass: 22.989769  - symbol: Na # 19    coordinates: [  0.636799280000000,  0.626613760000000,  0.583541480000000 ]    mass: 22.989769  - symbol: Na # 20    coordinates: [  0.863200720000000,  0.873386240000000,  0.083541480000000 ]    mass: 22.989769  - symbol: Na # 21    coordinates: [  0.636799280000000,  0.373386240000000,  0.083541480000000 ]    mass: 22.989769  - symbol: Na # 22    coordinates: [  0.863200720000000,  0.126613760000000,  0.583541480000000 ]    mass: 22.989769  - symbol: Na # 23    coordinates: [  0.363200720000000,  0.373386240000000,  0.416458520000000 ]    mass: 22.989769  - symbol: Na # 24    coordinates: [  0.136799280000000,  0.126613760000000,  0.916458520000000 ]    mass: 22.989769  - symbol: Na # 25    coordinates: [  0.500000000000000,  0.122034270000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 26    coordinates: [  0.000000000000000,  0.377965730000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 27    coordinates: [  0.500000000000000,  0.371375100000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 28    coordinates: [  0.000000000000000,  0.128624900000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 29    coordinates: [  0.500000000000000,  0.628624900000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 30    coordinates: [  0.000000000000000,  0.871375100000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 31    coordinates: [  0.500000000000000,  0.877965730000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 32    coordinates: [  0.000000000000000,  0.622034270000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Pb # 33    coordinates: [  0.337169260000000,  0.134950800000000,  0.932483230000000 ]    mass: 207.200000  - symbol: Pb # 34    coordinates: [  0.162830740000000,  0.365049200000000,  0.432483230000000 ]    mass: 207.200000  - symbol: Pb # 35    coordinates: [  0.662830740000000,  0.134950800000000,  0.567516770000000 ]    mass: 207.200000  - symbol: Pb # 36    coordinates: [  0.837169260000000,  0.365049200000000,  0.067516770000000 ]    mass: 207.200000  - symbol: Pb # 37    coordinates: [  0.662830740000000,  0.865049200000000,  0.067516770000000 ]    mass: 207.200000  - symbol: Pb # 38    coordinates: [  0.837169260000000,  0.634950800000000,  0.567516770000000 ]    mass: 207.200000  - symbol: Pb # 39    coordinates: [  0.337169260000000,  0.865049200000000,  0.432483230000000 ]    mass: 207.200000  - symbol: Pb # 40    coordinates: [  0.162830740000000,  0.634950800000000,  0.932483230000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.059361348431401,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.144867746583477,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.168044976606140 ] # c*unit_cell:  lattice:  - [    16.845978509999998,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.902847760000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.950787820000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.086368380000000,  0.146934870000000,  0.563755550000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.413631620000000,  0.353065130000000,  0.063755550000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.913631620000000,  0.146934870000000,  0.936244450000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.586368380000000,  0.353065130000000,  0.436244450000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.913631620000000,  0.853065130000000,  0.436244450000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.586368380000000,  0.646934870000000,  0.936244450000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.086368380000000,  0.853065130000000,  0.063755550000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.413631620000000,  0.646934870000000,  0.563755550000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.597111330000000,  0.102864640000000,  0.890278360000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.902888670000000,  0.397135360000000,  0.390278360000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.597111330000000,  0.897135360000000,  0.390278360000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.902888670000000,  0.602864640000000,  0.890278360000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.402888670000000,  0.897135360000000,  0.109721640000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.097111330000000,  0.602864640000000,  0.609721640000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.402888670000000,  0.102864640000000,  0.609721640000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.097111330000000,  0.397135360000000,  0.109721640000000 ]    mass: 15.999400    reduced_to: 16  - symbol: Na # 17    coordinates: [  0.363200720000000,  0.626613760000000,  0.916458520000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 18    coordinates: [  0.136799280000000,  0.873386240000000,  0.416458520000000 ]    mass: 22.989769    reduced_to: 18  - symbol: Na # 19    coordinates: [  0.636799280000000,  0.626613760000000,  0.583541480000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 20    coordinates: [  0.863200720000000,  0.873386240000000,  0.083541480000000 ]    mass: 22.989769    reduced_to: 20  - symbol: Na # 21    coordinates: [  0.636799280000000,  0.373386240000000,  0.083541480000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 22    coordinates: [  0.863200720000000,  0.126613760000000,  0.583541480000000 ]    mass: 22.989769    reduced_to: 22  - symbol: Na # 23    coordinates: [  0.363200720000000,  0.373386240000000,  0.416458520000000 ]    mass: 22.989769    reduced_to: 23  - symbol: Na # 24    coordinates: [  0.136799280000000,  0.126613760000000,  0.916458520000000 ]    mass: 22.989769    reduced_to: 24  - symbol: Na # 25    coordinates: [  0.500000000000000,  0.122034270000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.000000000000000,  0.377965730000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 26  - symbol: Na # 27    coordinates: [  0.500000000000000,  0.371375100000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 27  - symbol: Na # 28    coordinates: [  0.000000000000000,  0.128624900000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 29    coordinates: [  0.500000000000000,  0.628624900000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 30    coordinates: [  0.000000000000000,  0.871375100000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 30  - symbol: Na # 31    coordinates: [  0.500000000000000,  0.877965730000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 32    coordinates: [  0.000000000000000,  0.622034270000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 32  - symbol: Pb # 33    coordinates: [  0.337169260000000,  0.134950800000000,  0.932483230000000 ]    mass: 207.200000    reduced_to: 33  - symbol: Pb # 34    coordinates: [  0.162830740000000,  0.365049200000000,  0.432483230000000 ]    mass: 207.200000    reduced_to: 34  - symbol: Pb # 35    coordinates: [  0.662830740000000,  0.134950800000000,  0.567516770000000 ]    mass: 207.200000    reduced_to: 35  - symbol: Pb # 36    coordinates: [  0.837169260000000,  0.365049200000000,  0.067516770000000 ]    mass: 207.200000    reduced_to: 36  - symbol: Pb # 37    coordinates: [  0.662830740000000,  0.865049200000000,  0.067516770000000 ]    mass: 207.200000    reduced_to: 37  - symbol: Pb # 38    coordinates: [  0.837169260000000,  0.634950800000000,  0.567516770000000 ]    mass: 207.200000    reduced_to: 38  - symbol: Pb # 39    coordinates: [  0.337169260000000,  0.865049200000000,  0.432483230000000 ]    mass: 207.200000    reduced_to: 39  - symbol: Pb # 40    coordinates: [  0.162830740000000,  0.634950800000000,  0.932483230000000 ]    mass: 207.200000    reduced_to: 40supercell:  lattice:  - [    16.845978509999998,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.902847760000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.901575640000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.086368380000000,  0.146934870000000,  0.281877775000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.086368380000000,  0.146934870000000,  0.781877775000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.413631620000000,  0.353065130000000,  0.031877775000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.413631620000000,  0.353065130000000,  0.531877775000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.913631620000000,  0.146934870000000,  0.468122225000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.913631620000000,  0.146934870000000,  0.968122225000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.586368380000000,  0.353065130000000,  0.218122225000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.586368380000000,  0.353065130000000,  0.718122225000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.913631620000000,  0.853065130000000,  0.218122225000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.913631620000000,  0.853065130000000,  0.718122225000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.586368380000000,  0.646934870000000,  0.468122225000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.586368380000000,  0.646934870000000,  0.968122225000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.086368380000000,  0.853065130000000,  0.031877775000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.086368380000000,  0.853065130000000,  0.531877775000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.413631620000000,  0.646934870000000,  0.281877775000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.413631620000000,  0.646934870000000,  0.781877775000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.597111330000000,  0.102864640000000,  0.445139180000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.597111330000000,  0.102864640000000,  0.945139180000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.902888670000000,  0.397135360000000,  0.195139180000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.902888670000000,  0.397135360000000,  0.695139180000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.597111330000000,  0.897135360000000,  0.195139180000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.597111330000000,  0.897135360000000,  0.695139180000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.902888670000000,  0.602864640000000,  0.445139180000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.902888670000000,  0.602864640000000,  0.945139180000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.402888670000000,  0.897135360000000,  0.054860820000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.402888670000000,  0.897135360000000,  0.554860820000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.097111330000000,  0.602864640000000,  0.304860820000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.097111330000000,  0.602864640000000,  0.804860820000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.402888670000000,  0.102864640000000,  0.304860820000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.402888670000000,  0.102864640000000,  0.804860820000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.097111330000000,  0.397135360000000,  0.054860820000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.097111330000000,  0.397135360000000,  0.554860820000000 ]    mass: 15.999400    reduced_to: 31  - symbol: Na # 33    coordinates: [  0.363200720000000,  0.626613760000000,  0.458229260000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 34    coordinates: [  0.363200720000000,  0.626613760000000,  0.958229260000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 35    coordinates: [  0.136799280000000,  0.873386240000000,  0.208229260000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 36    coordinates: [  0.136799280000000,  0.873386240000000,  0.708229260000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 37    coordinates: [  0.636799280000000,  0.626613760000000,  0.291770740000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.636799280000000,  0.626613760000000,  0.791770740000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 39    coordinates: [  0.863200720000000,  0.873386240000000,  0.041770740000000 ]    mass: 22.989769    reduced_to: 39  - symbol: Na # 40    coordinates: [  0.863200720000000,  0.873386240000000,  0.541770740000000 ]    mass: 22.989769    reduced_to: 39  - symbol: Na # 41    coordinates: [  0.636799280000000,  0.373386240000000,  0.041770740000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 42    coordinates: [  0.636799280000000,  0.373386240000000,  0.541770740000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 43    coordinates: [  0.863200720000000,  0.126613760000000,  0.291770740000000 ]    mass: 22.989769    reduced_to: 43  - symbol: Na # 44    coordinates: [  0.863200720000000,  0.126613760000000,  0.791770740000000 ]    mass: 22.989769    reduced_to: 43  - symbol: Na # 45    coordinates: [  0.363200720000000,  0.373386240000000,  0.208229260000000 ]    mass: 22.989769    reduced_to: 45  - symbol: Na # 46    coordinates: [  0.363200720000000,  0.373386240000000,  0.708229260000000 ]    mass: 22.989769    reduced_to: 45  - symbol: Na # 47    coordinates: [  0.136799280000000,  0.126613760000000,  0.458229260000000 ]    mass: 22.989769    reduced_to: 47  - symbol: Na # 48    coordinates: [  0.136799280000000,  0.126613760000000,  0.958229260000000 ]    mass: 22.989769    reduced_to: 47  - symbol: Na # 49    coordinates: [  0.500000000000000,  0.122034270000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.500000000000000,  0.122034270000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 51    coordinates: [  0.000000000000000,  0.377965730000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 52    coordinates: [  0.000000000000000,  0.377965730000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 53    coordinates: [  0.500000000000000,  0.371375100000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 54    coordinates: [  0.500000000000000,  0.371375100000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 55    coordinates: [  0.000000000000000,  0.128624900000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 56    coordinates: [  0.000000000000000,  0.128624900000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 57    coordinates: [  0.500000000000000,  0.628624900000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 58    coordinates: [  0.500000000000000,  0.628624900000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 59    coordinates: [  0.000000000000000,  0.871375100000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 59  - symbol: Na # 60    coordinates: [  0.000000000000000,  0.871375100000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 59  - symbol: Na # 61    coordinates: [  0.500000000000000,  0.877965730000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 62    coordinates: [  0.500000000000000,  0.877965730000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 63    coordinates: [  0.000000000000000,  0.622034270000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 63  - symbol: Na # 64    coordinates: [  0.000000000000000,  0.622034270000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 63  - symbol: Pb # 65    coordinates: [  0.337169260000000,  0.134950800000000,  0.466241615000000 ]    mass: 207.200000    reduced_to: 65  - symbol: Pb # 66    coordinates: [  0.337169260000000,  0.134950800000000,  0.966241615000000 ]    mass: 207.200000    reduced_to: 65  - 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