# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/db9c7e14-8b37-46df-884c-6f83e635f5cd/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 Zr3N2O3 / Cmcm (63) / materials id 755998](https://mdr.nims.go.jp/datasets/963b4389-e68e-4011-815e-1c0ce4be310c)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.016655880000000,    -5.299832360000000,     0.000000000000000 ] # a  - [     2.016655880000000,     5.299832360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.586020150000000 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.808502580000000,  0.191497420000000,  0.250000000000000 ]    mass: 91.224000  - symbol: Zr # 2    coordinates: [  0.856480980000000,  0.143519020000000,  0.942530980000000 ]    mass: 91.224000  - symbol: Zr # 3    coordinates: [  0.856480980000000,  0.143519020000000,  0.557469020000000 ]    mass: 91.224000  - symbol: Zr # 4    coordinates: [  0.191497420000000,  0.808502580000000,  0.750000000000000 ]    mass: 91.224000  - symbol: Zr # 5    coordinates: [  0.143519020000000,  0.856480980000000,  0.057469020000000 ]    mass: 91.224000  - symbol: Zr # 6    coordinates: [  0.143519020000000,  0.856480980000000,  0.442530980000000 ]    mass: 91.224000  - symbol: N  # 7    coordinates: [  0.701197820000000,  0.298802180000000,  0.421425060000000 ]    mass: 14.006700  - symbol: N  # 8    coordinates: [  0.701197820000000,  0.298802180000000,  0.078574940000000 ]    mass: 14.006700  - symbol: N  # 9    coordinates: [  0.298802180000000,  0.701197820000000,  0.578574940000000 ]    mass: 14.006700  - symbol: N  # 10    coordinates: [  0.298802180000000,  0.701197820000000,  0.921425060000000 ]    mass: 14.006700  - symbol: O  # 11    coordinates: [  0.753962820000000,  0.246037180000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.956369510000000,  0.043630490000000,  0.116010470000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.956369510000000,  0.043630490000000,  0.383989530000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.246037180000000,  0.753962820000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.043630490000000,  0.956369510000000,  0.883989530000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.043630490000000,  0.956369510000000,  0.616010470000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.247935210443539,    -0.094342606715960,     0.000000000000000 ] # a*  - [     0.247935210443539,     0.094342606715960,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.094464207117535 ] # c*unit_cell:  lattice:  - [     4.033311760000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.599664720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.586020150000000 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.500000000000000,  0.691497420000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 2    coordinates: [  0.500000000000000,  0.643519020000000,  0.942530980000000 ]    mass: 91.224000    reduced_to: 2  - symbol: Zr # 3    coordinates: [  0.500000000000000,  0.643519020000000,  0.557469020000000 ]    mass: 91.224000    reduced_to: 3  - symbol: Zr # 4    coordinates: [  0.000000000000000,  0.808502580000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 4  - symbol: Zr # 5    coordinates: [  0.000000000000000,  0.856480980000000,  0.057469020000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 6    coordinates: [  0.000000000000000,  0.856480980000000,  0.442530980000000 ]    mass: 91.224000    reduced_to: 6  - symbol: Zr # 7    coordinates: [  0.000000000000000,  0.191497420000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 8    coordinates: [  0.000000000000000,  0.143519020000000,  0.942530980000000 ]    mass: 91.224000    reduced_to: 2  - symbol: Zr # 9    coordinates: [  0.000000000000000,  0.143519020000000,  0.557469020000000 ]    mass: 91.224000    reduced_to: 3  - symbol: Zr # 10    coordinates: [  0.500000000000000,  0.308502580000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 4  - symbol: Zr # 11    coordinates: [  0.500000000000000,  0.356480980000000,  0.057469020000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 12    coordinates: [  0.500000000000000,  0.356480980000000,  0.442530980000000 ]    mass: 91.224000    reduced_to: 6  - symbol: N  # 13    coordinates: [  0.500000000000000,  0.798802180000000,  0.421425060000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 14    coordinates: [  0.500000000000000,  0.798802180000000,  0.078574940000000 ]    mass: 14.006700    reduced_to: 14  - symbol: N  # 15    coordinates: [  0.000000000000000,  0.701197820000000,  0.578574940000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 16    coordinates: [  0.000000000000000,  0.701197820000000,  0.921425060000000 ]    mass: 14.006700    reduced_to: 16  - symbol: N  # 17    coordinates: [  0.000000000000000,  0.298802180000000,  0.421425060000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 18    coordinates: [  0.000000000000000,  0.298802180000000,  0.078574940000000 ]    mass: 14.006700    reduced_to: 14  - symbol: N  # 19    coordinates: [  0.500000000000000,  0.201197820000000,  0.578574940000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 20    coordinates: [  0.500000000000000,  0.201197820000000,  0.921425060000000 ]    mass: 14.006700    reduced_to: 16  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.746037180000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.543630490000000,  0.116010470000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.543630490000000,  0.383989530000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.753962820000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.956369510000000,  0.883989530000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.956369510000000,  0.616010470000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.246037180000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.043630490000000,  0.116010470000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.043630490000000,  0.383989530000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.253962820000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.456369510000000,  0.883989530000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.456369510000000,  0.616010470000000 ]    mass: 15.999400    reduced_to: 26supercell:  lattice:  - [    12.099935280000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.599664720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.586020150000000 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.166666666666667,  0.691497420000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 2    coordinates: [  0.500000000000000,  0.691497420000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 3    coordinates: [  0.833333333333333,  0.691497420000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 4    coordinates: [  0.166666666666667,  0.643519020000000,  0.942530980000000 ]    mass: 91.224000    reduced_to: 4  - symbol: Zr # 5    coordinates: [  0.500000000000000,  0.643519020000000,  0.942530980000000 ]    mass: 91.224000    reduced_to: 4  - symbol: Zr # 6    coordinates: [  0.833333333333333,  0.643519020000000,  0.942530980000000 ]    mass: 91.224000    reduced_to: 4  - symbol: Zr # 7    coordinates: [  0.166666666666667,  0.643519020000000,  0.557469020000000 ]    mass: 91.224000    reduced_to: 7  - symbol: Zr # 8    coordinates: [  0.500000000000000,  0.643519020000000,  0.557469020000000 ]    mass: 91.224000    reduced_to: 7  - symbol: Zr # 9    coordinates: [  0.833333333333333,  0.643519020000000,  0.557469020000000 ]    mass: 91.224000    reduced_to: 7  - symbol: Zr # 10    coordinates: [  0.000000000000000,  0.808502580000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 10  - symbol: Zr # 11    coordinates: [  0.333333333333333,  0.808502580000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 10  - symbol: Zr # 12    coordinates: [  0.666666666666667,  0.808502580000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 10  - symbol: Zr # 13    coordinates: [  0.000000000000000,  0.856480980000000,  0.057469020000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 14    coordinates: [  0.333333333333333,  0.856480980000000,  0.057469020000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 15    coordinates: [  0.666666666666667,  0.856480980000000,  0.057469020000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 16    coordinates: [  0.000000000000000,  0.856480980000000,  0.442530980000000 ]    mass: 91.224000    reduced_to: 16  - symbol: Zr # 17    coordinates: [  0.333333333333333,  0.856480980000000,  0.442530980000000 ]    mass: 91.224000    reduced_to: 16  - symbol: Zr # 18    coordinates: [  0.666666666666667,  0.856480980000000,  0.442530980000000 ]    mass: 91.224000    reduced_to: 16  - symbol: Zr # 19    coordinates: [  0.000000000000000,  0.191497420000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 20    coordinates: [  0.333333333333333,  0.191497420000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 21    coordinates: [  0.666666666666667,  0.191497420000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 22    coordinates: [  0.000000000000000,  0.143519020000000,  0.942530980000000 ]    mass: 91.224000    reduced_to: 4  - symbol: Zr # 23    coordinates: [  0.333333333333333,  0.143519020000000,  0.942530980000000 ]    mass: 91.224000    reduced_to: 4  - symbol: Zr # 24    coordinates: [  0.666666666666667,  0.143519020000000,  0.942530980000000 ]    mass: 91.224000    reduced_to: 4  - symbol: Zr # 25    coordinates: [  0.000000000000000,  0.143519020000000,  0.557469020000000 ]    mass: 91.224000    reduced_to: 7  - symbol: Zr # 26    coordinates: [  0.333333333333333,  0.143519020000000,  0.557469020000000 ]    mass: 91.224000    reduced_to: 7  - symbol: Zr # 27    coordinates: [  0.666666666666667,  0.143519020000000,  0.557469020000000 ]    mass: 91.224000    reduced_to: 7  - symbol: Zr # 28    coordinates: [  0.166666666666667,  0.308502580000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 10  - symbol: Zr # 29    coordinates: [  0.500000000000000,  0.308502580000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 10  - symbol: Zr # 30    coordinates: [  0.833333333333333,  0.308502580000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 10  - symbol: Zr # 31    coordinates: [  0.166666666666667,  0.356480980000000,  0.057469020000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 32    coordinates: [  0.500000000000000,  0.356480980000000,  0.057469020000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 33    coordinates: [  0.833333333333333,  0.356480980000000,  0.057469020000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 34    coordinates: [  0.166666666666667,  0.356480980000000,  0.442530980000000 ]    mass: 91.224000    reduced_to: 16  - symbol: Zr # 35    coordinates: [  0.500000000000000,  0.356480980000000,  0.442530980000000 ]    mass: 91.224000    reduced_to: 16  - symbol: Zr # 36    coordinates: [  0.833333333333333,  0.356480980000000,  0.442530980000000 ]    mass: 91.224000    reduced_to: 16  - symbol: N  # 37    coordinates: [  0.166666666666667,  0.798802180000000,  0.421425060000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.500000000000000,  0.798802180000000,  0.421425060000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 39    coordinates: [  0.833333333333333,  0.798802180000000,  0.421425060000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 40    coordinates: [  0.166666666666667,  0.798802180000000,  0.078574940000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 41    coordinates: [  0.500000000000000,  0.798802180000000,  0.078574940000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 42    coordinates: [  0.833333333333333,  0.798802180000000,  0.078574940000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 43    coordinates: [  0.000000000000000,  0.701197820000000,  0.578574940000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 44    coordinates: [  0.333333333333333,  0.701197820000000,  0.578574940000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 45    coordinates: [  0.666666666666667,  0.701197820000000,  0.578574940000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 46    coordinates: [  0.000000000000000,  0.701197820000000,  0.921425060000000 ]    mass: 14.006700    reduced_to: 46  - symbol: N  # 47    coordinates: [  0.333333333333333,  0.701197820000000,  0.921425060000000 ]    mass: 14.006700    reduced_to: 46  - symbol: N  # 48    coordinates: [  0.666666666666667,  0.701197820000000,  0.921425060000000 ]    mass: 14.006700    reduced_to: 46  - symbol: N  # 49    coordinates: [  0.000000000000000,  0.298802180000000,  0.421425060000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 50    coordinates: [  0.333333333333333,  0.298802180000000,  0.421425060000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 51    coordinates: [  0.666666666666667,  0.298802180000000,  0.421425060000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 52    coordinates: [  0.000000000000000,  0.298802180000000,  0.078574940000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 53    coordinates: [  0.333333333333333,  0.298802180000000,  0.078574940000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 54    coordinates: [  0.666666666666667,  0.298802180000000,  0.078574940000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 55    coordinates: [  0.166666666666667,  0.201197820000000,  0.578574940000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 56    coordinates: [  0.500000000000000,  0.201197820000000,  0.578574940000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 57    coordinates: [  0.833333333333333,  0.201197820000000,  0.578574940000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 58    coordinates: [  0.166666666666667,  0.201197820000000,  0.921425060000000 ]    mass: 14.006700    reduced_to: 46  - symbol: N  # 59    coordinates: [  0.500000000000000,  0.201197820000000,  0.921425060000000 ]    mass: 14.006700    reduced_to: 46  - symbol: N  # 60    coordinates: [  0.833333333333333,  0.201197820000000,  0.921425060000000 ]    mass: 14.006700    reduced_to: 46  - symbol: O  # 61    coordinates: [  0.166666666666667,  0.746037180000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.500000000000000,  0.746037180000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.833333333333333,  0.746037180000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.166666666666667,  0.543630490000000,  0.116010470000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.500000000000000,  0.543630490000000,  0.116010470000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 66    coordinates: [  0.833333333333333,  0.543630490000000,  0.116010470000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 67    coordinates: [  0.166666666666667,  0.543630490000000,  0.383989530000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.500000000000000,  0.543630490000000,  0.383989530000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 69    coordinates: [  0.833333333333333,  0.543630490000000,  0.383989530000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 70    coordinates: [  0.000000000000000,  0.753962820000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.333333333333333,  0.753962820000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 72    coordinates: [  0.666666666666667,  0.753962820000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 73    coordinates: [  0.000000000000000,  0.956369510000000,  0.883989530000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.333333333333333,  0.956369510000000,  0.883989530000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.666666666666667,  0.956369510000000,  0.883989530000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.000000000000000,  0.956369510000000,  0.616010470000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.333333333333333,  0.956369510000000,  0.616010470000000 ]    mass: 15.999400    reduced_to: 76  - 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