# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2124f6b2-eab7-4689-bcee-976a99d81765/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 SbP2O7 / Pna2_1 (33) / materials id 561057](https://mdr.nims.go.jp/datasets/250d70c0-b6cb-4c5c-9d45-c80bc61c4f1d)

## 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: "Pna2_1"  number: 33  Hall_symbol: "P 2c -2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.046880099999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.268482509999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.094310269999999 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.481756070000000,  0.378549240000000,  0.747843510000000 ]    mass: 121.760000  - symbol: Sb # 2    coordinates: [  0.483633300000000,  0.129146220000000,  0.226671310000000 ]    mass: 121.760000  - symbol: Sb # 3    coordinates: [  0.018243930000000,  0.878549240000000,  0.247843510000000 ]    mass: 121.760000  - symbol: Sb # 4    coordinates: [  0.518243930000000,  0.621450760000000,  0.247843510000000 ]    mass: 121.760000  - symbol: Sb # 5    coordinates: [  0.516366700000000,  0.870853780000000,  0.726671310000000 ]    mass: 121.760000  - symbol: Sb # 6    coordinates: [  0.981756070000000,  0.121450760000000,  0.747843510000000 ]    mass: 121.760000  - symbol: Sb # 7    coordinates: [  0.016366700000000,  0.629146220000000,  0.726671300000000 ]    mass: 121.760000  - symbol: Sb # 8    coordinates: [  0.983633300000000,  0.370853780000000,  0.226671300000000 ]    mass: 121.760000  - symbol: P  # 9    coordinates: [  0.577048150000000,  0.429685650000000,  0.366574970000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.124579610000000,  0.592465320000000,  0.345395000000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.606737860000000,  0.188170690000000,  0.622376250000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.890950600000000,  0.173784640000000,  0.128319770000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.077048150000000,  0.070314350000000,  0.366574970000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.393262140000000,  0.811829310000000,  0.122376250000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.106737860000000,  0.311829310000000,  0.622376250000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.893262140000000,  0.688170690000000,  0.122376250000000 ]    mass: 30.973762  - symbol: P  # 17    coordinates: [  0.875420390000000,  0.407534680000000,  0.845395000000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.109049400000000,  0.826215360000000,  0.628319770000000 ]    mass: 30.973762  - symbol: P  # 19    coordinates: [  0.609049400000000,  0.673784640000000,  0.628319780000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.422951850000000,  0.570314350000000,  0.866574970000000 ]    mass: 30.973762  - symbol: P  # 21    coordinates: [  0.922951850000000,  0.929685650000000,  0.866574970000000 ]    mass: 30.973762  - symbol: P  # 22    coordinates: [  0.624579610000000,  0.907534680000000,  0.345395000000000 ]    mass: 30.973762  - symbol: P  # 23    coordinates: [  0.375420390000000,  0.092465320000000,  0.845395000000000 ]    mass: 30.973762  - symbol: P  # 24    coordinates: [  0.390950600000000,  0.326215360000000,  0.128319780000000 ]    mass: 30.973762  - symbol: O  # 25    coordinates: [  0.226263420000000,  0.124774590000000,  0.367141940000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.005519420000000,  0.823965570000000,  0.465679000000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.951965910000000,  0.091162180000000,  0.219527630000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.451965910000000,  0.408837820000000,  0.219527630000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.548034090000000,  0.591162180000000,  0.719527630000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.291813190000000,  0.837319170000000,  0.594735810000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.965253410000000,  0.073206490000000,  0.523498710000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.078892850000000,  0.218468950000000,  0.640090950000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.726263420000000,  0.375225410000000,  0.367141950000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.708186810000000,  0.162680830000000,  0.094735810000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.746273170000000,  0.665082220000000,  0.235415810000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.198890570000000,  0.068807880000000,  0.775877630000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.273736580000000,  0.624774590000000,  0.867141950000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.976289490000000,  0.482700140000000,  0.873849510000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.875168350000000,  0.020956690000000,  0.835930900000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.124831650000000,  0.979043310000000,  0.335930900000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.523710510000000,  0.982700140000000,  0.373849520000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.023710510000000,  0.517299860000000,  0.373849510000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.773736580000000,  0.875225410000000,  0.867141940000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.253726830000000,  0.334917780000000,  0.735415810000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.994480580000000,  0.176034430000000,  0.965679000000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.753726830000000,  0.165082220000000,  0.735415810000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.054352320000000,  0.645241980000000,  0.189765990000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.048034090000000,  0.908837820000000,  0.719527630000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.133077760000000,  0.335765640000000,  0.445519960000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.941659930000000,  0.244407980000000,  0.240245420000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.921107150000000,  0.781531050000000,  0.140090950000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.421107150000000,  0.718468950000000,  0.140090960000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.534746590000000,  0.573206490000000,  0.023498710000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.945647680000000,  0.354758020000000,  0.689765990000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.624831650000000,  0.520956690000000,  0.335930900000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.866922240000000,  0.664234360000000,  0.945519960000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.465253410000000,  0.426793510000000,  0.523498710000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.801109430000000,  0.931192120000000,  0.275877630000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.445647680000000,  0.145241970000000,  0.689766000000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.494480580000000,  0.323965570000000,  0.965679000000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.698890570000000,  0.431192120000000,  0.775877630000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.301109430000000,  0.568807880000000,  0.275877630000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.441659930000000,  0.255592020000000,  0.240245420000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.375168350000000,  0.479043310000000,  0.835930900000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.558340070000000,  0.744407980000000,  0.740245420000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.208186800000000,  0.337319170000000,  0.094735820000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.141701900000000,  0.652628050000000,  0.488539900000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.641701910000000,  0.847371960000000,  0.488539910000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.366922240000000,  0.835765640000000,  0.945519960000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.058340070000000,  0.755592020000000,  0.740245420000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.246273170000000,  0.834917780000000,  0.235415810000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.505519420000000,  0.676034430000000,  0.465679000000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.034746590000000,  0.926793510000000,  0.023498710000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.358298090000000,  0.152628040000000,  0.988539910000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.791813200000000,  0.662680830000000,  0.594735820000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.554352320000000,  0.854758030000000,  0.189766000000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.476289490000000,  0.017299860000000,  0.873849520000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.633077760000000,  0.164234360000000,  0.445519960000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.578892850000000,  0.281531050000000,  0.640090960000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.858298100000000,  0.347371950000000,  0.988539900000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.124271765898438,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.061468548119673,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.123543571551279 ] # c*unit_cell:  lattice:  - [     8.046880099999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.268482509999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.094310269999999 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.481756070000000,  0.378549240000000,  0.747843510000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 2    coordinates: [  0.483633300000000,  0.129146220000000,  0.226671310000000 ]    mass: 121.760000    reduced_to: 2  - symbol: Sb # 3    coordinates: [  0.018243930000000,  0.878549240000000,  0.247843510000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 4    coordinates: [  0.518243930000000,  0.621450760000000,  0.247843510000000 ]    mass: 121.760000    reduced_to: 4  - symbol: Sb # 5    coordinates: [  0.516366700000000,  0.870853780000000,  0.726671310000000 ]    mass: 121.760000    reduced_to: 5  - symbol: Sb # 6    coordinates: [  0.981756070000000,  0.121450760000000,  0.747843510000000 ]    mass: 121.760000    reduced_to: 6  - symbol: Sb # 7    coordinates: [  0.016366700000000,  0.629146220000000,  0.726671300000000 ]    mass: 121.760000    reduced_to: 7  - symbol: Sb # 8    coordinates: [  0.983633300000000,  0.370853780000000,  0.226671300000000 ]    mass: 121.760000    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.577048150000000,  0.429685650000000,  0.366574970000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.124579610000000,  0.592465320000000,  0.345395000000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.606737860000000,  0.188170690000000,  0.622376250000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.890950600000000,  0.173784640000000,  0.128319770000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.077048150000000,  0.070314350000000,  0.366574970000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.393262140000000,  0.811829310000000,  0.122376250000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.106737860000000,  0.311829310000000,  0.622376250000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.893262140000000,  0.688170690000000,  0.122376250000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.875420390000000,  0.407534680000000,  0.845395000000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.109049400000000,  0.826215360000000,  0.628319770000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.609049400000000,  0.673784640000000,  0.628319780000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.422951850000000,  0.570314350000000,  0.866574970000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.922951850000000,  0.929685650000000,  0.866574970000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.624579610000000,  0.907534680000000,  0.345395000000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 23    coordinates: [  0.375420390000000,  0.092465320000000,  0.845395000000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.390950600000000,  0.326215360000000,  0.128319780000000 ]    mass: 30.973762    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.226263420000000,  0.124774590000000,  0.367141940000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.005519420000000,  0.823965570000000,  0.465679000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.951965910000000,  0.091162180000000,  0.219527630000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.451965910000000,  0.408837820000000,  0.219527630000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.548034090000000,  0.591162180000000,  0.719527630000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.291813190000000,  0.837319170000000,  0.594735810000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.965253410000000,  0.073206490000000,  0.523498710000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.078892850000000,  0.218468950000000,  0.640090950000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.726263420000000,  0.375225410000000,  0.367141950000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.708186810000000,  0.162680830000000,  0.094735810000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.746273170000000,  0.665082220000000,  0.235415810000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.198890570000000,  0.068807880000000,  0.775877630000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.273736580000000,  0.624774590000000,  0.867141950000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.976289490000000,  0.482700140000000,  0.873849510000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.875168350000000,  0.020956690000000,  0.835930900000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.124831650000000,  0.979043310000000,  0.335930900000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.523710510000000,  0.982700140000000,  0.373849520000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.023710510000000,  0.517299860000000,  0.373849510000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.773736580000000,  0.875225410000000,  0.867141940000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.253726830000000,  0.334917780000000,  0.735415810000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.994480580000000,  0.176034430000000,  0.965679000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.753726830000000,  0.165082220000000,  0.735415810000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.054352320000000,  0.645241980000000,  0.189765990000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.048034090000000,  0.908837820000000,  0.719527630000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.133077760000000,  0.335765640000000,  0.445519960000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.941659930000000,  0.244407980000000,  0.240245420000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.921107150000000,  0.781531050000000,  0.140090950000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.421107150000000,  0.718468950000000,  0.140090960000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.534746590000000,  0.573206490000000,  0.023498710000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.945647680000000,  0.354758020000000,  0.689765990000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.624831650000000,  0.520956690000000,  0.335930900000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.866922240000000,  0.664234360000000,  0.945519960000000 ]    mass: 15.999400    reduced_to: 56  - 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