# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/392c422f-cf50-4eb1-aa50-e7450dd4553f/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 NbCuO3 / C2/m (12) / materials id 17272](https://mdr.nims.go.jp/datasets/deb94d86-299e-4322-9e58-d2207e0b6777)

## 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: "C2/m"  number: 12  Hall_symbol: "-C 2y"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.791849635000000,    -4.299587820000000,     0.049523450000000 ] # a  - [     4.791849635000000,     4.299587820000000,     0.049523450000000 ] # b  - [    -0.017494850000000,     0.000000000000000,     6.746658910000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.315808490000000,  0.315808490000000,  0.513537530000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.684191510000000,  0.684191510000000,  0.486462470000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.128392660000000,  0.128392660000000,  0.055043450000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.871607340000000,  0.871607340000000,  0.944956550000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.069213530000000,  0.741332030000000,  0.263634190000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.258667970000000,  0.930786470000000,  0.736365810000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.930786470000000,  0.258667970000000,  0.736365810000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.741332030000000,  0.069213530000000,  0.263634190000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.793671880000000,  0.470420160000000,  0.109610680000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.529579840000000,  0.206328120000000,  0.890389320000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.206328120000000,  0.529579840000000,  0.890389320000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.470420160000000,  0.793671880000000,  0.109610680000000 ]    mass: 15.999400  - symbol: Cu # 13    coordinates: [  0.149888730000000,  0.850111270000000,  0.500000000000000 ]    mass: 63.546000  - symbol: Cu # 14    coordinates: [  0.850111270000000,  0.149888730000000,  0.500000000000000 ]    mass: 63.546000  - symbol: Cu # 15    coordinates: [  0.214575820000000,  0.214575820000000,  0.293594150000000 ]    mass: 63.546000  - symbol: Cu # 16    coordinates: [  0.785424180000000,  0.785424180000000,  0.706405850000000 ]    mass: 63.546000  - symbol: Nb # 17    coordinates: [  0.201502920000000,  0.798497080000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 18    coordinates: [  0.798497080000000,  0.201502920000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 19    coordinates: [  0.748797900000000,  0.748797900000000,  0.232200030000000 ]    mass: 92.906380  - symbol: Nb # 20    coordinates: [  0.251202100000000,  0.251202100000000,  0.767799970000000 ]    mass: 92.906380  reciprocal_lattice: # without 2pi  - [     0.104341045445252,    -0.116290216860834,     0.000270568137986 ] # a*  - [     0.104341045445251,     0.116290216860834,     0.000270568137986 ] # b*  - [    -0.001531818524098,     0.000000000000000,     0.148217542105548 ] # c*unit_cell:  lattice:  - [     9.583699270000000,     0.000000000000000,     0.099046900000000 ] # a  - [     0.000000000000000,     8.599175640000000,     0.000000000000000 ] # b  - [    -0.017494850000000,     0.000000000000000,     6.746658910000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.315808490000000,  0.000000000000000,  0.513537530000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.684191510000000,  0.000000000000000,  0.486462470000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.128392660000000,  0.000000000000000,  0.055043450000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.871607340000000,  0.000000000000000,  0.944956550000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.405272780000000,  0.336059250000000,  0.263634190000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.594727220000000,  0.336059250000000,  0.736365810000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.594727220000000,  0.663940750000000,  0.736365810000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.405272780000000,  0.663940750000000,  0.263634190000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.632046020000000,  0.838374140000000,  0.109610680000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.367953980000000,  0.838374140000000,  0.890389320000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.367953980000000,  0.161625860000000,  0.890389320000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.632046020000000,  0.161625860000000,  0.109610680000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.815808490000000,  0.500000000000000,  0.513537530000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.184191510000000,  0.500000000000000,  0.486462470000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.628392660000000,  0.500000000000000,  0.055043450000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.371607340000000,  0.500000000000000,  0.944956550000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.905272780000000,  0.836059250000000,  0.263634190000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.094727220000000,  0.836059250000000,  0.736365810000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.094727220000000,  0.163940750000000,  0.736365810000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.905272780000000,  0.163940750000000,  0.263634190000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.132046020000000,  0.338374140000000,  0.109610680000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.867953980000000,  0.338374140000000,  0.890389320000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.867953980000000,  0.661625860000000,  0.890389320000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.132046020000000,  0.661625860000000,  0.109610680000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Cu # 25    coordinates: [  0.500000000000000,  0.350111270000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 25  - symbol: Cu # 26    coordinates: [  0.500000000000000,  0.649888730000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 26  - symbol: Cu # 27    coordinates: [  0.214575820000000,  0.000000000000000,  0.293594150000000 ]    mass: 63.546000    reduced_to: 27  - symbol: Cu # 28    coordinates: [  0.785424180000000,  0.000000000000000,  0.706405850000000 ]    mass: 63.546000    reduced_to: 28  - symbol: Cu # 29    coordinates: [  0.000000000000000,  0.850111270000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 25  - symbol: Cu # 30    coordinates: [  0.000000000000000,  0.149888730000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 26  - symbol: Cu # 31    coordinates: [  0.714575820000000,  0.500000000000000,  0.293594150000000 ]    mass: 63.546000    reduced_to: 27  - symbol: Cu # 32    coordinates: [  0.285424180000000,  0.500000000000000,  0.706405850000000 ]    mass: 63.546000    reduced_to: 28  - symbol: Nb # 33    coordinates: [  0.500000000000000,  0.298497080000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 33  - symbol: Nb # 34    coordinates: [  0.500000000000000,  0.701502920000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 34  - symbol: Nb # 35    coordinates: [  0.748797900000000,  0.000000000000000,  0.232200030000000 ]    mass: 92.906380    reduced_to: 35  - symbol: Nb # 36    coordinates: [  0.251202100000000,  0.000000000000000,  0.767799970000000 ]    mass: 92.906380    reduced_to: 36  - symbol: Nb # 37    coordinates: [  0.000000000000000,  0.798497080000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 33  - symbol: Nb # 38    coordinates: [  0.000000000000000,  0.201502920000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 34  - symbol: Nb # 39    coordinates: [  0.248797900000000,  0.500000000000000,  0.232200030000000 ]    mass: 92.906380    reduced_to: 35  - symbol: Nb # 40    coordinates: [  0.751202100000000,  0.500000000000000,  0.767799970000000 ]    mass: 92.906380    reduced_to: 36supercell:  lattice:  - [     9.583699270000000,     0.000000000000000,     0.099046900000000 ] # a  - [     0.000000000000000,     8.599175640000000,     0.000000000000000 ] # b  - [    -0.034989700000000,     0.000000000000000,    13.493317820000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.315808490000000,  0.000000000000000,  0.256768765000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.315808490000000,  0.000000000000000,  0.756768765000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.684191510000000,  0.000000000000000,  0.243231235000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.684191510000000,  0.000000000000000,  0.743231235000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.128392660000000,  0.000000000000000,  0.027521725000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.128392660000000,  0.000000000000000,  0.527521725000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.871607340000000,  0.000000000000000,  0.472478275000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.871607340000000,  0.000000000000000,  0.972478275000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.405272780000000,  0.336059250000000,  0.131817095000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.405272780000000,  0.336059250000000,  0.631817095000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.594727220000000,  0.336059250000000,  0.368182905000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.594727220000000,  0.336059250000000,  0.868182905000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.594727220000000,  0.663940750000000,  0.368182905000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.594727220000000,  0.663940750000000,  0.868182905000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.405272780000000,  0.663940750000000,  0.131817095000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.405272780000000,  0.663940750000000,  0.631817095000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.632046020000000,  0.838374140000000,  0.054805340000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.632046020000000,  0.838374140000000,  0.554805340000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.367953980000000,  0.838374140000000,  0.445194660000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.367953980000000,  0.838374140000000,  0.945194660000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.367953980000000,  0.161625860000000,  0.445194660000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.367953980000000,  0.161625860000000,  0.945194660000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.632046020000000,  0.161625860000000,  0.054805340000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.632046020000000,  0.161625860000000,  0.554805340000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.815808490000000,  0.500000000000000,  0.256768765000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.815808490000000,  0.500000000000000,  0.756768765000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.184191510000000,  0.500000000000000,  0.243231235000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.184191510000000,  0.500000000000000,  0.743231235000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 29    coordinates: [  0.628392660000000,  0.500000000000000,  0.027521725000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.628392660000000,  0.500000000000000,  0.527521725000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.371607340000000,  0.500000000000000,  0.472478275000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.371607340000000,  0.500000000000000,  0.972478275000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 33    coordinates: [  0.905272780000000,  0.836059250000000,  0.131817095000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.905272780000000,  0.836059250000000,  0.631817095000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.094727220000000,  0.836059250000000,  0.368182905000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.094727220000000,  0.836059250000000,  0.868182905000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 37    coordinates: [  0.094727220000000,  0.163940750000000,  0.368182905000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.094727220000000,  0.163940750000000,  0.868182905000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.905272780000000,  0.163940750000000,  0.131817095000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.905272780000000,  0.163940750000000,  0.631817095000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 41    coordinates: [  0.132046020000000,  0.338374140000000,  0.054805340000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.132046020000000,  0.338374140000000,  0.554805340000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.867953980000000,  0.338374140000000,  0.445194660000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.867953980000000,  0.338374140000000,  0.945194660000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 45    coordinates: [  0.867953980000000,  0.661625860000000,  0.445194660000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.867953980000000,  0.661625860000000,  0.945194660000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.132046020000000,  0.661625860000000,  0.054805340000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.132046020000000,  0.661625860000000,  0.554805340000000 ]    mass: 15.999400    reduced_to: 23  - symbol: Cu # 49    coordinates: [  0.500000000000000,  0.350111270000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 50    coordinates: [  0.500000000000000,  0.350111270000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 51    coordinates: [  0.500000000000000,  0.649888730000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 51  - symbol: Cu # 52    coordinates: [  0.500000000000000,  0.649888730000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 51  - symbol: Cu # 53    coordinates: [  0.214575820000000,  0.000000000000000,  0.146797075000000 ]    mass: 63.546000    reduced_to: 53  - symbol: Cu # 54    coordinates: [  0.214575820000000,  0.000000000000000,  0.646797075000000 ]    mass: 63.546000    reduced_to: 53  - symbol: Cu # 55    coordinates: [  0.785424180000000,  0.000000000000000,  0.353202925000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 56    coordinates: [  0.785424180000000,  0.000000000000000,  0.853202925000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 57    coordinates: [  0.000000000000000,  0.850111270000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 58    coordinates: [  0.000000000000000,  0.850111270000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 59    coordinates: [  0.000000000000000,  0.149888730000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 51  - symbol: Cu # 60    coordinates: [  0.000000000000000,  0.149888730000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 51  - symbol: Cu # 61    coordinates: [  0.714575820000000,  0.500000000000000,  0.146797075000000 ]    mass: 63.546000    reduced_to: 53  - symbol: Cu # 62    coordinates: [  0.714575820000000,  0.500000000000000,  0.646797075000000 ]    mass: 63.546000    reduced_to: 53  - symbol: Cu # 63    coordinates: [  0.285424180000000,  0.500000000000000,  0.353202925000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 64    coordinates: [  0.285424180000000,  0.500000000000000,  0.853202925000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Nb # 65    coordinates: [  0.500000000000000,  0.298497080000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 65  - symbol: Nb # 66    coordinates: [  0.500000000000000,  0.298497080000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 65  - 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