# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4ac69722-67fc-4d6f-bfa2-bd4bb750a6e0/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 La3NbO7 / Pnma (62) / materials id 560349](https://mdr.nims.go.jp/datasets/662e3c90-efd4-4e7a-896f-44da00cf10f9)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.730466740000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.088600769999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.633163520000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.750963530000000,  0.475805820000000,  0.048627850000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.491603520000000,  0.750000000000000,  0.280331100000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.508396480000000,  0.250000000000000,  0.719668900000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.250963530000000,  0.024194180000000,  0.451372150000000 ]    mass: 138.905470  - symbol: La # 5    coordinates: [  0.008396480000000,  0.250000000000000,  0.780331100000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.749036470000000,  0.524194180000000,  0.548627850000000 ]    mass: 138.905470  - symbol: La # 7    coordinates: [  0.749036470000000,  0.975805820000000,  0.548627850000000 ]    mass: 138.905470  - symbol: La # 8    coordinates: [  0.750963530000000,  0.024194180000000,  0.048627850000000 ]    mass: 138.905470  - symbol: La # 9    coordinates: [  0.249036470000000,  0.975805820000000,  0.951372150000000 ]    mass: 138.905470  - symbol: La # 10    coordinates: [  0.249036470000000,  0.524194180000000,  0.951372150000000 ]    mass: 138.905470  - symbol: La # 11    coordinates: [  0.250963530000000,  0.475805820000000,  0.451372150000000 ]    mass: 138.905470  - symbol: La # 12    coordinates: [  0.991603520000000,  0.750000000000000,  0.219668900000000 ]    mass: 138.905470  - symbol: Nb # 13    coordinates: [  0.994439710000000,  0.750000000000000,  0.749354970000000 ]    mass: 92.906380  - symbol: Nb # 14    coordinates: [  0.005560290000000,  0.250000000000000,  0.250645030000000 ]    mass: 92.906380  - symbol: Nb # 15    coordinates: [  0.494439710000000,  0.750000000000000,  0.750645030000000 ]    mass: 92.906380  - symbol: Nb # 16    coordinates: [  0.505560290000000,  0.250000000000000,  0.249354970000000 ]    mass: 92.906380  - symbol: O  # 17    coordinates: [  0.245680150000000,  0.619023160000000,  0.225589700000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.465344270000000,  0.628043120000000,  0.548782050000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.041493060000000,  0.616090710000000,  0.589428590000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.958506940000000,  0.383909290000000,  0.410571410000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.034655730000000,  0.371956880000000,  0.048782050000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.541493060000000,  0.883909290000000,  0.910571410000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.246929850000000,  0.250000000000000,  0.324452540000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.754319850000000,  0.380976840000000,  0.774410300000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.965344270000000,  0.628043120000000,  0.951217950000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.745680150000000,  0.880976840000000,  0.274410300000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.254319850000000,  0.119023160000000,  0.725589700000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.245680150000000,  0.880976840000000,  0.225589700000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.253070150000000,  0.750000000000000,  0.824452540000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.458506940000000,  0.116090710000000,  0.089428590000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.254319850000000,  0.380976840000000,  0.725589700000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.034655730000000,  0.128043120000000,  0.048782050000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.965344270000000,  0.871956880000000,  0.951217950000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.753070150000000,  0.750000000000000,  0.675547460000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.745680150000000,  0.619023160000000,  0.274410300000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.746929850000000,  0.250000000000000,  0.175547460000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.534655730000000,  0.371956880000000,  0.451217950000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.541493060000000,  0.616090710000000,  0.910571410000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.458506940000000,  0.383909290000000,  0.089428590000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.041493060000000,  0.883909290000000,  0.589428590000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.534655730000000,  0.128043120000000,  0.451217950000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.958506940000000,  0.116090710000000,  0.410571410000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.465344270000000,  0.871956880000000,  0.548782050000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.754319850000000,  0.119023160000000,  0.774410300000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.129358295382822,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.090182703908457,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.131007281237963 ] # c*unit_cell:  lattice:  - [     7.730466740000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.088600769999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.633163520000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.750963530000000,  0.475805820000000,  0.048627850000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.491603520000000,  0.750000000000000,  0.280331100000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.508396480000000,  0.250000000000000,  0.719668900000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.250963530000000,  0.024194180000000,  0.451372150000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.008396480000000,  0.250000000000000,  0.780331100000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.749036470000000,  0.524194180000000,  0.548627850000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 7    coordinates: [  0.749036470000000,  0.975805820000000,  0.548627850000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.750963530000000,  0.024194180000000,  0.048627850000000 ]    mass: 138.905470    reduced_to: 8  - symbol: La # 9    coordinates: [  0.249036470000000,  0.975805820000000,  0.951372150000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 10    coordinates: [  0.249036470000000,  0.524194180000000,  0.951372150000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 11    coordinates: [  0.250963530000000,  0.475805820000000,  0.451372150000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 12    coordinates: [  0.991603520000000,  0.750000000000000,  0.219668900000000 ]    mass: 138.905470    reduced_to: 12  - symbol: Nb # 13    coordinates: [  0.994439710000000,  0.750000000000000,  0.749354970000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 14    coordinates: [  0.005560290000000,  0.250000000000000,  0.250645030000000 ]    mass: 92.906380    reduced_to: 14  - symbol: Nb # 15    coordinates: [  0.494439710000000,  0.750000000000000,  0.750645030000000 ]    mass: 92.906380    reduced_to: 15  - symbol: Nb # 16    coordinates: [  0.505560290000000,  0.250000000000000,  0.249354970000000 ]    mass: 92.906380    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.245680150000000,  0.619023160000000,  0.225589700000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.465344270000000,  0.628043120000000,  0.548782050000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.041493060000000,  0.616090710000000,  0.589428590000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.958506940000000,  0.383909290000000,  0.410571410000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.034655730000000,  0.371956880000000,  0.048782050000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.541493060000000,  0.883909290000000,  0.910571410000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.246929850000000,  0.250000000000000,  0.324452540000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.754319850000000,  0.380976840000000,  0.774410300000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.965344270000000,  0.628043120000000,  0.951217950000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.745680150000000,  0.880976840000000,  0.274410300000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.254319850000000,  0.119023160000000,  0.725589700000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.245680150000000,  0.880976840000000,  0.225589700000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.253070150000000,  0.750000000000000,  0.824452540000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.458506940000000,  0.116090710000000,  0.089428590000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.254319850000000,  0.380976840000000,  0.725589700000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.034655730000000,  0.128043120000000,  0.048782050000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.965344270000000,  0.871956880000000,  0.951217950000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.753070150000000,  0.750000000000000,  0.675547460000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.745680150000000,  0.619023160000000,  0.274410300000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.746929850000000,  0.250000000000000,  0.175547460000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.534655730000000,  0.371956880000000,  0.451217950000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.541493060000000,  0.616090710000000,  0.910571410000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.458506940000000,  0.383909290000000,  0.089428590000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.041493060000000,  0.883909290000000,  0.589428590000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.534655730000000,  0.128043120000000,  0.451217950000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.958506940000000,  0.116090710000000,  0.410571410000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.465344270000000,  0.871956880000000,  0.548782050000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.754319850000000,  0.119023160000000,  0.774410300000000 ]    mass: 15.999400    reduced_to: 44supercell:  lattice:  - [     7.730466740000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.088600769999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.266327040000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.750963530000000,  0.475805820000000,  0.024313925000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.750963530000000,  0.475805820000000,  0.524313925000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 3    coordinates: [  0.491603520000000,  0.750000000000000,  0.140165550000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.491603520000000,  0.750000000000000,  0.640165550000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 5    coordinates: [  0.508396480000000,  0.250000000000000,  0.359834450000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.508396480000000,  0.250000000000000,  0.859834450000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 7    coordinates: [  0.250963530000000,  0.024194180000000,  0.225686075000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.250963530000000,  0.024194180000000,  0.725686075000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 9    coordinates: [  0.008396480000000,  0.250000000000000,  0.390165550000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 10    coordinates: [  0.008396480000000,  0.250000000000000,  0.890165550000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 11    coordinates: [  0.749036470000000,  0.524194180000000,  0.274313925000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 12    coordinates: [  0.749036470000000,  0.524194180000000,  0.774313925000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 13    coordinates: [  0.749036470000000,  0.975805820000000,  0.274313925000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 14    coordinates: [  0.749036470000000,  0.975805820000000,  0.774313925000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 15    coordinates: [  0.750963530000000,  0.024194180000000,  0.024313925000000 ]    mass: 138.905470    reduced_to: 15  - symbol: La # 16    coordinates: [  0.750963530000000,  0.024194180000000,  0.524313925000000 ]    mass: 138.905470    reduced_to: 15  - symbol: La # 17    coordinates: [  0.249036470000000,  0.975805820000000,  0.475686075000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 18    coordinates: [  0.249036470000000,  0.975805820000000,  0.975686075000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 19    coordinates: [  0.249036470000000,  0.524194180000000,  0.475686075000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 20    coordinates: [  0.249036470000000,  0.524194180000000,  0.975686075000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 21    coordinates: [  0.250963530000000,  0.475805820000000,  0.225686075000000 ]    mass: 138.905470    reduced_to: 21  - symbol: La # 22    coordinates: [  0.250963530000000,  0.475805820000000,  0.725686075000000 ]    mass: 138.905470    reduced_to: 21  - symbol: La # 23    coordinates: [  0.991603520000000,  0.750000000000000,  0.109834450000000 ]    mass: 138.905470    reduced_to: 23  - symbol: La # 24    coordinates: [  0.991603520000000,  0.750000000000000,  0.609834450000000 ]    mass: 138.905470    reduced_to: 23  - symbol: Nb # 25    coordinates: [  0.994439710000000,  0.750000000000000,  0.374677485000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 26    coordinates: [  0.994439710000000,  0.750000000000000,  0.874677485000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 27    coordinates: [  0.005560290000000,  0.250000000000000,  0.125322515000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 28    coordinates: [  0.005560290000000,  0.250000000000000,  0.625322515000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 29    coordinates: [  0.494439710000000,  0.750000000000000,  0.375322515000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 30    coordinates: [  0.494439710000000,  0.750000000000000,  0.875322515000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 31    coordinates: [  0.505560290000000,  0.250000000000000,  0.124677485000000 ]    mass: 92.906380    reduced_to: 31  - symbol: Nb # 32    coordinates: [  0.505560290000000,  0.250000000000000,  0.624677485000000 ]    mass: 92.906380    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.245680150000000,  0.619023160000000,  0.112794850000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.245680150000000,  0.619023160000000,  0.612794850000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.465344270000000,  0.628043120000000,  0.274391025000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.465344270000000,  0.628043120000000,  0.774391025000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.041493060000000,  0.616090710000000,  0.294714295000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.041493060000000,  0.616090710000000,  0.794714295000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.958506940000000,  0.383909290000000,  0.205285705000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.958506940000000,  0.383909290000000,  0.705285705000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.034655730000000,  0.371956880000000,  0.024391025000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.034655730000000,  0.371956880000000,  0.524391025000000 ]    mass: 15.999400    reduced_to: 41  - 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