# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bb353208-484e-4ffa-b127-b7265cbc36cf/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 Zr4N2O5 / I4cm (108) / materials id 758272](https://mdr.nims.go.jp/datasets/9b7a4314-b481-40f3-93ab-8b49a2a03ff3)

## 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: "I4cm"  number: 108  Hall_symbol: "I 4 -2c"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -5.080587895000000,     5.080587895000000,     5.019047025000000 ] # a  - [     5.080587895000000,    -5.080587895000000,     5.019047025000000 ] # b  - [     5.080587895000000,     5.080587895000000,    -5.019047025000000 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.996943590000000,  0.782955840000000,  0.274209550000000 ]    mass: 91.224000  - symbol: Zr # 2    coordinates: [  0.001180390000000,  0.001180390000000,  0.000000000000000 ]    mass: 91.224000  - symbol: Zr # 3    coordinates: [  0.037138760000000,  0.537138760000000,  0.500000000000000 ]    mass: 91.224000  - symbol: Zr # 4    coordinates: [  0.501180390000000,  0.501180390000000,  0.000000000000000 ]    mass: 91.224000  - symbol: Zr # 5    coordinates: [  0.496943590000000,  0.222734040000000,  0.213987750000000 ]    mass: 91.224000  - symbol: Zr # 6    coordinates: [  0.753770980000000,  0.796733720000000,  0.500000000000000 ]    mass: 91.224000  - symbol: Zr # 7    coordinates: [  0.796733720000000,  0.296733720000000,  0.042962740000000 ]    mass: 91.224000  - symbol: Zr # 8    coordinates: [  0.782955840000000,  0.508746290000000,  0.786012250000000 ]    mass: 91.224000  - symbol: Zr # 9    coordinates: [  0.222734040000000,  0.008746290000000,  0.725790450000000 ]    mass: 91.224000  - symbol: Zr # 10    coordinates: [  0.722734040000000,  0.996943590000000,  0.213987750000000 ]    mass: 91.224000  - symbol: Zr # 11    coordinates: [  0.282955840000000,  0.496943590000000,  0.274209550000000 ]    mass: 91.224000  - symbol: Zr # 12    coordinates: [  0.296733720000000,  0.253770980000000,  0.500000000000000 ]    mass: 91.224000  - symbol: Zr # 13    coordinates: [  0.253770980000000,  0.753770980000000,  0.957037260000000 ]    mass: 91.224000  - symbol: Zr # 14    coordinates: [  0.008746290000000,  0.282955840000000,  0.786012250000000 ]    mass: 91.224000  - symbol: Zr # 15    coordinates: [  0.537138760000000,  0.037138760000000,  0.500000000000000 ]    mass: 91.224000  - symbol: Zr # 16    coordinates: [  0.508746290000000,  0.722734040000000,  0.725790450000000 ]    mass: 91.224000  - symbol: N  # 17    coordinates: [  0.978069090000000,  0.751033650000000,  0.500000000000000 ]    mass: 14.006700  - symbol: N  # 18    coordinates: [  0.503214930000000,  0.782599230000000,  0.500000000000000 ]    mass: 14.006700  - symbol: N  # 19    coordinates: [  0.782599230000000,  0.282599230000000,  0.279384300000000 ]    mass: 14.006700  - symbol: N  # 20    coordinates: [  0.478069090000000,  0.978069090000000,  0.227035440000000 ]    mass: 14.006700  - symbol: N  # 21    coordinates: [  0.751033650000000,  0.251033650000000,  0.772964560000000 ]    mass: 14.006700  - symbol: N  # 22    coordinates: [  0.282599230000000,  0.003214930000000,  0.500000000000000 ]    mass: 14.006700  - symbol: N  # 23    coordinates: [  0.003214930000000,  0.503214930000000,  0.720615700000000 ]    mass: 14.006700  - symbol: N  # 24    coordinates: [  0.251033650000000,  0.478069090000000,  0.500000000000000 ]    mass: 14.006700  - symbol: O  # 25    coordinates: [  0.232413910000000,  0.991835710000000,  0.967286000000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.766337650000000,  0.733722210000000,  0.733559860000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.532777790000000,  0.500162350000000,  0.266440140000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.304107970000000,  0.804107970000000,  0.743982360000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.765127910000000,  0.524549710000000,  0.032714000000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.060125610000000,  0.560125610000000,  0.256017640000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.032777790000000,  0.766337650000000,  0.032615440000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.524549710000000,  0.491835710000000,  0.759421800000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.500162350000000,  0.233722210000000,  0.967384560000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.266337650000000,  0.532777790000000,  0.032615440000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.732413910000000,  0.765127910000000,  0.240578200000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.024549710000000,  0.265127910000000,  0.032714000000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.733722210000000,  0.000162350000000,  0.967384560000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.560125610000000,  0.304107970000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.491835710000000,  0.732413910000000,  0.967286000000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.265127910000000,  0.232413910000000,  0.240578200000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.991835710000000,  0.024549710000000,  0.759421800000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.804107970000000,  0.060125610000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.233722210000000,  0.266337650000000,  0.733559860000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.000162350000000,  0.032777790000000,  0.266440140000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.098413807680026,     0.099620505149581 ] # a*  - [     0.098413807680026,     0.000000000000000,     0.099620505149581 ] # b*  - [     0.098413807680026,     0.098413807680026,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.161175790000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.161175790000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.038094050000000 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.030110900000000,  0.244098650000000,  0.752844940000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.001180390000000 ]    mass: 91.224000    reduced_to: 2  - symbol: Zr # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.037138760000000 ]    mass: 91.224000    reduced_to: 3  - symbol: Zr # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.501180390000000 ]    mass: 91.224000    reduced_to: 4  - symbol: Zr # 5    coordinates: [  0.969889100000000,  0.244098650000000,  0.252844940000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 6    coordinates: [  0.771481370000000,  0.728518630000000,  0.025252350000000 ]    mass: 91.224000    reduced_to: 6  - symbol: Zr # 7    coordinates: [  0.771481370000000,  0.271481370000000,  0.525252350000000 ]    mass: 91.224000    reduced_to: 7  - symbol: Zr # 8    coordinates: [  0.755901350000000,  0.030110900000000,  0.752844940000000 ]    mass: 91.224000    reduced_to: 8  - symbol: Zr # 9    coordinates: [  0.755901350000000,  0.969889100000000,  0.252844940000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 10    coordinates: [  0.744098650000000,  0.469889100000000,  0.252844940000000 ]    mass: 91.224000    reduced_to: 10  - symbol: Zr # 11    coordinates: [  0.744098650000000,  0.530110900000000,  0.752844940000000 ]    mass: 91.224000    reduced_to: 11  - symbol: Zr # 12    coordinates: [  0.728518630000000,  0.771481370000000,  0.525252350000000 ]    mass: 91.224000    reduced_to: 12  - symbol: Zr # 13    coordinates: [  0.728518630000000,  0.228518630000000,  0.025252350000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 14    coordinates: [  0.530110900000000,  0.255901350000000,  0.752844940000000 ]    mass: 91.224000    reduced_to: 14  - symbol: Zr # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.037138760000000 ]    mass: 91.224000    reduced_to: 15  - symbol: Zr # 16    coordinates: [  0.469889100000000,  0.255901350000000,  0.252844940000000 ]    mass: 91.224000    reduced_to: 16  - symbol: Zr # 17    coordinates: [  0.530110900000000,  0.744098650000000,  0.252844940000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.501180390000000 ]    mass: 91.224000    reduced_to: 2  - symbol: Zr # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.537138760000000 ]    mass: 91.224000    reduced_to: 3  - symbol: Zr # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.001180390000000 ]    mass: 91.224000    reduced_to: 4  - symbol: Zr # 21    coordinates: [  0.469889100000000,  0.744098650000000,  0.752844940000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 22    coordinates: [  0.271481370000000,  0.228518630000000,  0.525252350000000 ]    mass: 91.224000    reduced_to: 6  - symbol: Zr # 23    coordinates: [  0.271481370000000,  0.771481370000000,  0.025252350000000 ]    mass: 91.224000    reduced_to: 7  - symbol: Zr # 24    coordinates: [  0.255901350000000,  0.530110900000000,  0.252844940000000 ]    mass: 91.224000    reduced_to: 8  - symbol: Zr # 25    coordinates: [  0.255901350000000,  0.469889100000000,  0.752844940000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 26    coordinates: [  0.244098650000000,  0.969889100000000,  0.752844940000000 ]    mass: 91.224000    reduced_to: 10  - symbol: Zr # 27    coordinates: [  0.244098650000000,  0.030110900000000,  0.252844940000000 ]    mass: 91.224000    reduced_to: 11  - symbol: Zr # 28    coordinates: [  0.228518630000000,  0.271481370000000,  0.025252350000000 ]    mass: 91.224000    reduced_to: 12  - symbol: Zr # 29    coordinates: [  0.228518630000000,  0.728518630000000,  0.525252350000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 30    coordinates: [  0.030110900000000,  0.755901350000000,  0.252844940000000 ]    mass: 91.224000    reduced_to: 14  - symbol: Zr # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.537138760000000 ]    mass: 91.224000    reduced_to: 15  - symbol: Zr # 32    coordinates: [  0.969889100000000,  0.755901350000000,  0.752844940000000 ]    mass: 91.224000    reduced_to: 16  - symbol: N  # 33    coordinates: [  0.136482280000000,  0.363517720000000,  0.614551370000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 34    coordinates: [  0.889692150000000,  0.610307850000000,  0.892907080000000 ]    mass: 14.006700    reduced_to: 34  - symbol: N  # 35    coordinates: [  0.889692150000000,  0.389692150000000,  0.392907080000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 36    coordinates: [  0.863517720000000,  0.363517720000000,  0.114551370000000 ]    mass: 14.006700    reduced_to: 36  - symbol: N  # 37    coordinates: [  0.636482280000000,  0.136482280000000,  0.614551370000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.610307850000000,  0.889692150000000,  0.392907080000000 ]    mass: 14.006700    reduced_to: 38  - symbol: N  # 39    coordinates: [  0.610307850000000,  0.110307850000000,  0.892907080000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 40    coordinates: [  0.363517720000000,  0.136482280000000,  0.114551370000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 41    coordinates: [  0.636482280000000,  0.863517720000000,  0.114551370000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 42    coordinates: [  0.389692150000000,  0.110307850000000,  0.392907080000000 ]    mass: 14.006700    reduced_to: 34  - symbol: N  # 43    coordinates: [  0.389692150000000,  0.889692150000000,  0.892907080000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 44    coordinates: [  0.363517720000000,  0.863517720000000,  0.614551370000000 ]    mass: 14.006700    reduced_to: 36  - symbol: N  # 45    coordinates: [  0.136482280000000,  0.636482280000000,  0.114551370000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 46    coordinates: [  0.110307850000000,  0.389692150000000,  0.892907080000000 ]    mass: 14.006700    reduced_to: 38  - symbol: N  # 47    coordinates: [  0.110307850000000,  0.610307850000000,  0.392907080000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 48    coordinates: [  0.863517720000000,  0.636482280000000,  0.614551370000000 ]    mass: 14.006700    reduced_to: 40  - symbol: O  # 49    coordinates: [  0.863353900000000,  0.103932100000000,  0.128481810000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.350472210000000,  0.383087650000000,  0.383250000000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.116912350000000,  0.149527790000000,  0.383250000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.621991180000000,  0.121991180000000,  0.182116790000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.896067900000000,  0.136646100000000,  0.628481810000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.378008820000000,  0.878008820000000,  0.182116790000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.883087650000000,  0.149527790000000,  0.883250000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.863353900000000,  0.896067900000000,  0.628481810000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.850472210000000,  0.116912350000000,  0.383250000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.649527790000000,  0.383087650000000,  0.883250000000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.636646100000000,  0.603932100000000,  0.128481810000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.136646100000000,  0.896067900000000,  0.128481810000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.616912350000000,  0.350472210000000,  0.383250000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.121991180000000,  0.378008820000000,  0.182116790000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.603932100000000,  0.363353900000000,  0.128481810000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.103932100000000,  0.136646100000000,  0.128481810000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.896067900000000,  0.863353900000000,  0.128481810000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.878008820000000,  0.621991180000000,  0.182116790000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.383087650000000,  0.350472210000000,  0.883250000000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.149527790000000,  0.116912350000000,  0.883250000000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.363353900000000,  0.603932100000000,  0.628481810000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 70    coordinates: [  0.850472210000000,  0.883087650000000,  0.883250000000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 71    coordinates: [  0.616912350000000,  0.649527790000000,  0.883250000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 72    coordinates: [  0.121991180000000,  0.621991180000000,  0.682116790000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 73    coordinates: [  0.396067900000000,  0.636646100000000,  0.128481810000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 74    coordinates: [  0.878008820000000,  0.378008820000000,  0.682116790000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 75    coordinates: [  0.383087650000000,  0.649527790000000,  0.383250000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 76    coordinates: [  0.363353900000000,  0.396067900000000,  0.128481810000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 77    coordinates: [  0.350472210000000,  0.616912350000000,  0.883250000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 78    coordinates: [  0.149527790000000,  0.883087650000000,  0.383250000000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 79    coordinates: [  0.136646100000000,  0.103932100000000,  0.628481810000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 80    coordinates: [  0.636646100000000,  0.396067900000000,  0.628481810000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 81    coordinates: [  0.116912350000000,  0.850472210000000,  0.883250000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 82    coordinates: [  0.621991180000000,  0.878008820000000,  0.682116790000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 83    coordinates: [  0.103932100000000,  0.863353900000000,  0.628481810000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 84    coordinates: [  0.603932100000000,  0.636646100000000,  0.628481810000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 85    coordinates: [  0.396067900000000,  0.363353900000000,  0.628481810000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 86    coordinates: [  0.378008820000000,  0.121991180000000,  0.682116790000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 87    coordinates: [  0.883087650000000,  0.850472210000000,  0.383250000000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 88    coordinates: [  0.649527790000000,  0.616912350000000,  0.383250000000000 ]    mass: 15.999400    reduced_to: 68supercell:  lattice:  - [    10.161175790000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.161175790000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.038094050000000 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.030110900000000,  0.244098650000000,  0.752844940000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.001180390000000 ]    mass: 91.224000    reduced_to: 2  - symbol: Zr # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.037138760000000 ]    mass: 91.224000    reduced_to: 3  - symbol: Zr # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.501180390000000 ]    mass: 91.224000    reduced_to: 4  - symbol: Zr # 5    coordinates: [  0.969889100000000,  0.244098650000000,  0.252844940000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 6    coordinates: [  0.771481370000000,  0.728518630000000,  0.025252350000000 ]    mass: 91.224000    reduced_to: 6  - symbol: Zr # 7    coordinates: [  0.771481370000000,  0.271481370000000,  0.525252350000000 ]    mass: 91.224000    reduced_to: 7  - symbol: Zr # 8    coordinates: [  0.755901350000000,  0.030110900000000,  0.752844940000000 ]    mass: 91.224000    reduced_to: 8  - symbol: Zr # 9    coordinates: [  0.755901350000000,  0.969889100000000,  0.252844940000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 10    coordinates: [  0.744098650000000,  0.469889100000000,  0.252844940000000 ]    mass: 91.224000    reduced_to: 10  - symbol: Zr # 11    coordinates: [  0.744098650000000,  0.530110900000000,  0.752844940000000 ]    mass: 91.224000    reduced_to: 11  - symbol: Zr # 12    coordinates: [  0.728518630000000,  0.771481370000000,  0.525252350000000 ]    mass: 91.224000    reduced_to: 12  - symbol: Zr # 13    coordinates: [  0.728518630000000,  0.228518630000000,  0.025252350000000 ]    mass: 91.224000    reduced_to: 13  - 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