# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2005eef0-3521-4830-8e18-c26eb258fe76/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 NaPO3 / P2_1/c (14) / materials id 558192](https://mdr.nims.go.jp/datasets/98686017-42ba-4825-90f0-4bc8295cb2ac)

## 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:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.642748580000000,    -0.000000060000000,    -0.001759770000000 ] # a  - [    -0.000000050000000,     6.024426840000000,    -0.000000030000000 ] # b  - [    -6.816401680000000,    -0.000000020000000,    11.322229920000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.690078540000000,  0.328845140000000,  0.501160860000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.309921470000000,  0.828845150000000,  0.998839130000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.302928520000000,  0.427593170000000,  0.195459080000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.697071480000000,  0.572406830000000,  0.804540920000000 ]    mass: 22.989769  - symbol: Na # 5    coordinates: [  0.309921460000000,  0.671154860000000,  0.498839140000000 ]    mass: 22.989769  - symbol: Na # 6    coordinates: [  0.697071510000000,  0.927593180000000,  0.304540920000000 ]    mass: 22.989769  - symbol: Na # 7    coordinates: [  0.302928490000000,  0.072406820000000,  0.695459080000000 ]    mass: 22.989769  - symbol: Na # 8    coordinates: [  0.690078530000000,  0.171154850000000,  0.001160870000000 ]    mass: 22.989769  - symbol: P  # 9    coordinates: [  0.159247300000000,  0.923141580000000,  0.190194530000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.840752720000000,  0.423141580000000,  0.309805450000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.222604810000000,  0.155385510000000,  0.403941790000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.159247280000000,  0.576858420000000,  0.690194550000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.840752700000000,  0.076858420000000,  0.809805470000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.222604800000000,  0.344614480000000,  0.903941790000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.777395200000000,  0.655385520000000,  0.096058210000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.777395190000000,  0.844614490000000,  0.596058210000000 ]    mass: 30.973762  - symbol: O  # 17    coordinates: [  0.046150980000000,  0.375074430000000,  0.622623280000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.783413090000000,  0.445641070000000,  0.173800700000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.305263180000000,  0.437661590000000,  0.024615180000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.678371270000000,  0.854193610000000,  0.114579830000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.346628440000000,  0.651589000000000,  0.690396420000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.953849010000000,  0.875074440000000,  0.877376730000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.321628730000000,  0.145806390000000,  0.885420170000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.980327830000000,  0.201624530000000,  0.346909300000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.216586910000000,  0.945641070000000,  0.326199290000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.346628430000000,  0.848411020000000,  0.190396410000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.019672170000000,  0.798375470000000,  0.653090700000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.653371560000000,  0.348411000000000,  0.309603580000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.653371570000000,  0.151588980000000,  0.809603590000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.783413090000000,  0.054358930000000,  0.673800710000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.694736820000000,  0.562338410000000,  0.975384820000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.019672170000000,  0.701624510000000,  0.153090690000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.216586910000000,  0.554358930000000,  0.826199300000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.980327830000000,  0.298375490000000,  0.846909310000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.694736830000000,  0.937661570000000,  0.475384820000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.305263170000000,  0.062338430000000,  0.524615180000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.321628750000000,  0.354193610000000,  0.385420190000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.953849020000000,  0.624925570000000,  0.377376720000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.046150990000000,  0.124925560000000,  0.122623270000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.678371250000000,  0.645806390000000,  0.614579810000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.130861120173419,     0.000000001478407,     0.078783240200865 ] # a*  - [     0.000000001303373,     0.165990894496446,     0.000000001077891 ] # b*  - [     0.000020339233091,     0.000000000440048,     0.088334069123250 ] # c*unit_cell:  lattice:  - [     7.642748580000000,    -0.000000060000000,    -0.001759770000000 ] # a  - [    -0.000000050000000,     6.024426840000000,    -0.000000030000000 ] # b  - [    -6.816401680000000,    -0.000000020000000,    11.322229920000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.690078540000000,  0.328845140000000,  0.501160860000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.309921470000000,  0.828845150000000,  0.998839130000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.302928520000000,  0.427593170000000,  0.195459080000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.697071480000000,  0.572406830000000,  0.804540920000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.309921460000000,  0.671154860000000,  0.498839140000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.697071510000000,  0.927593180000000,  0.304540920000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.302928490000000,  0.072406820000000,  0.695459080000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.690078530000000,  0.171154850000000,  0.001160870000000 ]    mass: 22.989769    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.159247300000000,  0.923141580000000,  0.190194530000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.840752720000000,  0.423141580000000,  0.309805450000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.222604810000000,  0.155385510000000,  0.403941790000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.159247280000000,  0.576858420000000,  0.690194550000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.840752700000000,  0.076858420000000,  0.809805470000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.222604800000000,  0.344614480000000,  0.903941790000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.777395200000000,  0.655385520000000,  0.096058210000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.777395190000000,  0.844614490000000,  0.596058210000000 ]    mass: 30.973762    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.046150980000000,  0.375074430000000,  0.622623280000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.783413090000000,  0.445641070000000,  0.173800700000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.305263180000000,  0.437661590000000,  0.024615180000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.678371270000000,  0.854193610000000,  0.114579830000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.346628440000000,  0.651589000000000,  0.690396420000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.953849010000000,  0.875074440000000,  0.877376730000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.321628730000000,  0.145806390000000,  0.885420170000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.980327830000000,  0.201624530000000,  0.346909300000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.216586910000000,  0.945641070000000,  0.326199290000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.346628430000000,  0.848411020000000,  0.190396410000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.019672170000000,  0.798375470000000,  0.653090700000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.653371560000000,  0.348411000000000,  0.309603580000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.653371570000000,  0.151588980000000,  0.809603590000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.783413090000000,  0.054358930000000,  0.673800710000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.694736820000000,  0.562338410000000,  0.975384820000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.019672170000000,  0.701624510000000,  0.153090690000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.216586910000000,  0.554358930000000,  0.826199300000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.980327830000000,  0.298375490000000,  0.846909310000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.694736830000000,  0.937661570000000,  0.475384820000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.305263170000000,  0.062338430000000,  0.524615180000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.321628750000000,  0.354193610000000,  0.385420190000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.953849020000000,  0.624925570000000,  0.377376720000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.046150990000000,  0.124925560000000,  0.122623270000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.678371250000000,  0.645806390000000,  0.614579810000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [     7.642748580000000,    -0.000000060000000,    -0.001759770000000 ] # a  - [    -0.000000100000000,    12.048853680000001,    -0.000000060000000 ] # b  - [    -6.816401680000000,    -0.000000020000000,    11.322229920000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.690078540000000,  0.164422570000000,  0.501160860000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.690078540000000,  0.664422570000000,  0.501160860000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.309921470000000,  0.414422575000000,  0.998839130000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.309921470000000,  0.914422575000000,  0.998839130000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 5    coordinates: [  0.302928520000000,  0.213796585000000,  0.195459080000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.302928520000000,  0.713796585000000,  0.195459080000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 7    coordinates: [  0.697071480000000,  0.286203415000000,  0.804540920000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.697071480000000,  0.786203415000000,  0.804540920000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 9    coordinates: [  0.309921460000000,  0.335577430000000,  0.498839140000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.309921460000000,  0.835577430000000,  0.498839140000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 11    coordinates: [  0.697071510000000,  0.463796590000000,  0.304540920000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 12    coordinates: [  0.697071510000000,  0.963796590000000,  0.304540920000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 13    coordinates: [  0.302928490000000,  0.036203410000000,  0.695459080000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 14    coordinates: [  0.302928490000000,  0.536203410000000,  0.695459080000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 15    coordinates: [  0.690078530000000,  0.085577425000000,  0.001160870000000 ]    mass: 22.989769    reduced_to: 15  - symbol: Na # 16    coordinates: [  0.690078530000000,  0.585577425000000,  0.001160870000000 ]    mass: 22.989769    reduced_to: 15  - symbol: P  # 17    coordinates: [  0.159247300000000,  0.461570790000000,  0.190194530000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.159247300000000,  0.961570790000000,  0.190194530000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 19    coordinates: [  0.840752720000000,  0.211570790000000,  0.309805450000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.840752720000000,  0.711570790000000,  0.309805450000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 21    coordinates: [  0.222604810000000,  0.077692755000000,  0.403941790000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.222604810000000,  0.577692755000000,  0.403941790000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 23    coordinates: [  0.159247280000000,  0.288429210000000,  0.690194550000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.159247280000000,  0.788429210000000,  0.690194550000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 25    coordinates: [  0.840752700000000,  0.038429210000000,  0.809805470000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.840752700000000,  0.538429210000000,  0.809805470000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 27    coordinates: [  0.222604800000000,  0.172307240000000,  0.903941790000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.222604800000000,  0.672307240000000,  0.903941790000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 29    coordinates: [  0.777395200000000,  0.327692760000000,  0.096058210000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.777395200000000,  0.827692760000000,  0.096058210000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 31    coordinates: [  0.777395190000000,  0.422307245000000,  0.596058210000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.777395190000000,  0.922307245000000,  0.596058210000000 ]    mass: 30.973762    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.046150980000000,  0.187537215000000,  0.622623280000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.046150980000000,  0.687537215000000,  0.622623280000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.783413090000000,  0.222820535000000,  0.173800700000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.783413090000000,  0.722820535000000,  0.173800700000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.305263180000000,  0.218830795000000,  0.024615180000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.305263180000000,  0.718830795000000,  0.024615180000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.678371270000000,  0.427096805000000,  0.114579830000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.678371270000000,  0.927096805000000,  0.114579830000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.346628440000000,  0.325794500000000,  0.690396420000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.346628440000000,  0.825794500000000,  0.690396420000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.953849010000000,  0.437537220000000,  0.877376730000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.953849010000000,  0.937537220000000,  0.877376730000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.321628730000000,  0.072903195000000,  0.885420170000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.321628730000000,  0.572903195000000,  0.885420170000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.980327830000000,  0.100812265000000,  0.346909300000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.980327830000000,  0.600812265000000,  0.346909300000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.216586910000000,  0.472820535000000,  0.326199290000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.216586910000000,  0.972820535000000,  0.326199290000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.346628430000000,  0.424205510000000,  0.190396410000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.346628430000000,  0.924205510000000,  0.190396410000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.019672170000000,  0.399187735000000,  0.653090700000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.019672170000000,  0.899187735000000,  0.653090700000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.653371560000000,  0.174205500000000,  0.309603580000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.653371560000000,  0.674205500000000,  0.309603580000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.653371570000000,  0.075794490000000,  0.809603590000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.653371570000000,  0.575794490000000,  0.809603590000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.783413090000000,  0.027179465000000,  0.673800710000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.783413090000000,  0.527179465000000,  0.673800710000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.694736820000000,  0.281169205000000,  0.975384820000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.694736820000000,  0.781169205000000,  0.975384820000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.019672170000000,  0.350812255000000,  0.153090690000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.019672170000000,  0.850812255000000,  0.153090690000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.216586910000000,  0.277179465000000,  0.826199300000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.216586910000000,  0.777179465000000,  0.826199300000000 ]    mass: 15.999400    reduced_to: 65  - 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