# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/24b09fd3-e969-4710-98c1-a93328f61c48/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 Nd3GaO6 / Cmc2_1 (36) / materials id 11773](https://mdr.nims.go.jp/datasets/36549bc3-cb9c-436a-9e3d-4f481e077efe)

## 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: "Cmc2_1"  number: 36  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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.578773755000000,    -5.738499275000000,     0.000000000000000 ] # a  - [     4.578773755000000,     5.738499275000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.571233550000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.215409670000000,  0.784590330000000,  0.174760630000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.784590330000000,  0.215409670000000,  0.674760630000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.040561950000000,  0.959438050000000,  0.635030990000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.959438050000000,  0.040561950000000,  0.135030990000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.353828940000000,  0.327790860000000,  0.698052030000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.646171060000000,  0.672209140000000,  0.198052030000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.672209140000000,  0.646171060000000,  0.698052030000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.327790860000000,  0.353828940000000,  0.198052030000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.894482280000000,  0.415453740000000,  0.171140250000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.105517720000000,  0.584546260000000,  0.671140250000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.584546260000000,  0.105517720000000,  0.171140250000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.415453740000000,  0.894482280000000,  0.671140250000000 ]    mass: 15.999400  - symbol: Ga # 13    coordinates: [  0.191610170000000,  0.808389830000000,  0.502361520000000 ]    mass: 69.723000  - symbol: Ga # 14    coordinates: [  0.808389830000000,  0.191610170000000,  0.002361520000000 ]    mass: 69.723000  - symbol: Nd # 15    coordinates: [  0.395960710000000,  0.604039290000000,  0.923992760000000 ]    mass: 144.242000  - symbol: Nd # 16    coordinates: [  0.604039290000000,  0.395960710000000,  0.423992760000000 ]    mass: 144.242000  - symbol: Nd # 17    coordinates: [  0.298518610000000,  0.086654910000000,  0.968654770000000 ]    mass: 144.242000  - symbol: Nd # 18    coordinates: [  0.701481390000000,  0.913345090000000,  0.468654770000000 ]    mass: 144.242000  - symbol: Nd # 19    coordinates: [  0.913345090000000,  0.701481390000000,  0.968654770000000 ]    mass: 144.242000  - symbol: Nd # 20    coordinates: [  0.086654910000000,  0.298518610000000,  0.468654770000000 ]    mass: 144.242000  reciprocal_lattice: # without 2pi  - [     0.109199542662269,    -0.087130794313815,     0.000000000000000 ] # a*  - [     0.109199542662269,     0.087130794313815,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.179493462448725 ] # c*unit_cell:  lattice:  - [     9.157547510000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.476998549999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.571233550000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.284590330000000,  0.174760630000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.715409670000000,  0.674760630000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.459438050000000,  0.635030990000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.540561950000000,  0.135030990000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.340809900000000,  0.986980960000000,  0.698052030000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.659190100000000,  0.013019040000000,  0.198052030000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.659190100000000,  0.986980960000000,  0.698052030000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.340809900000000,  0.013019040000000,  0.198052030000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.654968010000000,  0.760485730000000,  0.171140250000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.345031990000000,  0.239514270000000,  0.671140250000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.345031990000000,  0.760485730000000,  0.171140250000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.654968010000000,  0.239514270000000,  0.671140250000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.784590330000000,  0.174760630000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.215409670000000,  0.674760630000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.959438050000000,  0.635030990000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.040561950000000,  0.135030990000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.840809900000000,  0.486980960000000,  0.698052030000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.159190100000000,  0.513019040000000,  0.198052030000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.159190100000000,  0.486980960000000,  0.698052030000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.840809900000000,  0.513019040000000,  0.198052030000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.154968010000000,  0.260485730000000,  0.171140250000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.845031990000000,  0.739514270000000,  0.671140250000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.845031990000000,  0.260485730000000,  0.171140250000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.154968010000000,  0.739514270000000,  0.671140250000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Ga # 25    coordinates: [  0.500000000000000,  0.308389830000000,  0.502361520000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 26    coordinates: [  0.500000000000000,  0.691610170000000,  0.002361520000000 ]    mass: 69.723000    reduced_to: 26  - symbol: Ga # 27    coordinates: [  0.000000000000000,  0.808389830000000,  0.502361520000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 28    coordinates: [  0.000000000000000,  0.191610170000000,  0.002361520000000 ]    mass: 69.723000    reduced_to: 26  - symbol: Nd # 29    coordinates: [  0.500000000000000,  0.104039290000000,  0.923992760000000 ]    mass: 144.242000    reduced_to: 29  - symbol: Nd # 30    coordinates: [  0.500000000000000,  0.895960710000000,  0.423992760000000 ]    mass: 144.242000    reduced_to: 30  - symbol: Nd # 31    coordinates: [  0.192586760000000,  0.894068150000000,  0.968654770000000 ]    mass: 144.242000    reduced_to: 31  - symbol: Nd # 32    coordinates: [  0.807413240000000,  0.105931850000000,  0.468654770000000 ]    mass: 144.242000    reduced_to: 32  - symbol: Nd # 33    coordinates: [  0.807413240000000,  0.894068150000000,  0.968654770000000 ]    mass: 144.242000    reduced_to: 33  - symbol: Nd # 34    coordinates: [  0.192586760000000,  0.105931850000000,  0.468654770000000 ]    mass: 144.242000    reduced_to: 34  - symbol: Nd # 35    coordinates: [  0.000000000000000,  0.604039290000000,  0.923992760000000 ]    mass: 144.242000    reduced_to: 29  - symbol: Nd # 36    coordinates: [  0.000000000000000,  0.395960710000000,  0.423992760000000 ]    mass: 144.242000    reduced_to: 30  - symbol: Nd # 37    coordinates: [  0.692586760000000,  0.394068150000000,  0.968654770000000 ]    mass: 144.242000    reduced_to: 31  - symbol: Nd # 38    coordinates: [  0.307413240000000,  0.605931850000000,  0.468654770000000 ]    mass: 144.242000    reduced_to: 32  - symbol: Nd # 39    coordinates: [  0.307413240000000,  0.394068150000000,  0.968654770000000 ]    mass: 144.242000    reduced_to: 33  - symbol: Nd # 40    coordinates: [  0.692586760000000,  0.605931850000000,  0.468654770000000 ]    mass: 144.242000    reduced_to: 34supercell:  lattice:  - [     9.157547510000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.476998549999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.142467099999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.284590330000000,  0.087380315000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.284590330000000,  0.587380315000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.715409670000000,  0.337380315000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.715409670000000,  0.837380315000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.459438050000000,  0.317515495000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.459438050000000,  0.817515495000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.540561950000000,  0.067515495000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.540561950000000,  0.567515495000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.340809900000000,  0.986980960000000,  0.349026015000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.340809900000000,  0.986980960000000,  0.849026015000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.659190100000000,  0.013019040000000,  0.099026015000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.659190100000000,  0.013019040000000,  0.599026015000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.659190100000000,  0.986980960000000,  0.349026015000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.659190100000000,  0.986980960000000,  0.849026015000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.340809900000000,  0.013019040000000,  0.099026015000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.340809900000000,  0.013019040000000,  0.599026015000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.654968010000000,  0.760485730000000,  0.085570125000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.654968010000000,  0.760485730000000,  0.585570125000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.345031990000000,  0.239514270000000,  0.335570125000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.345031990000000,  0.239514270000000,  0.835570125000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.345031990000000,  0.760485730000000,  0.085570125000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.345031990000000,  0.760485730000000,  0.585570125000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.654968010000000,  0.239514270000000,  0.335570125000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.654968010000000,  0.239514270000000,  0.835570125000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.784590330000000,  0.087380315000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.784590330000000,  0.587380315000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.215409670000000,  0.337380315000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.215409670000000,  0.837380315000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.959438050000000,  0.317515495000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.959438050000000,  0.817515495000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.040561950000000,  0.067515495000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.040561950000000,  0.567515495000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 33    coordinates: [  0.840809900000000,  0.486980960000000,  0.349026015000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.840809900000000,  0.486980960000000,  0.849026015000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.159190100000000,  0.513019040000000,  0.099026015000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.159190100000000,  0.513019040000000,  0.599026015000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 37    coordinates: [  0.159190100000000,  0.486980960000000,  0.349026015000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.159190100000000,  0.486980960000000,  0.849026015000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.840809900000000,  0.513019040000000,  0.099026015000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.840809900000000,  0.513019040000000,  0.599026015000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 41    coordinates: [  0.154968010000000,  0.260485730000000,  0.085570125000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.154968010000000,  0.260485730000000,  0.585570125000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.845031990000000,  0.739514270000000,  0.335570125000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.845031990000000,  0.739514270000000,  0.835570125000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 45    coordinates: [  0.845031990000000,  0.260485730000000,  0.085570125000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.845031990000000,  0.260485730000000,  0.585570125000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.154968010000000,  0.739514270000000,  0.335570125000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.154968010000000,  0.739514270000000,  0.835570125000000 ]    mass: 15.999400    reduced_to: 23  - symbol: Ga # 49    coordinates: [  0.500000000000000,  0.308389830000000,  0.251180760000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 50    coordinates: [  0.500000000000000,  0.308389830000000,  0.751180760000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 51    coordinates: [  0.500000000000000,  0.691610170000000,  0.001180760000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Ga # 52    coordinates: [  0.500000000000000,  0.691610170000000,  0.501180760000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Ga # 53    coordinates: [  0.000000000000000,  0.808389830000000,  0.251180760000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 54    coordinates: [  0.000000000000000,  0.808389830000000,  0.751180760000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 55    coordinates: [  0.000000000000000,  0.191610170000000,  0.001180760000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Ga # 56    coordinates: [  0.000000000000000,  0.191610170000000,  0.501180760000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Nd # 57    coordinates: [  0.500000000000000,  0.104039290000000,  0.461996380000000 ]    mass: 144.242000    reduced_to: 57  - symbol: Nd # 58    coordinates: [  0.500000000000000,  0.104039290000000,  0.961996380000000 ]    mass: 144.242000    reduced_to: 57  - symbol: Nd # 59    coordinates: [  0.500000000000000,  0.895960710000000,  0.211996380000000 ]    mass: 144.242000    reduced_to: 59  - symbol: Nd # 60    coordinates: [  0.500000000000000,  0.895960710000000,  0.711996380000000 ]    mass: 144.242000    reduced_to: 59  - symbol: Nd # 61    coordinates: [  0.192586760000000,  0.894068150000000,  0.484327385000000 ]    mass: 144.242000    reduced_to: 61  - symbol: Nd # 62    coordinates: [  0.192586760000000,  0.894068150000000,  0.984327385000000 ]    mass: 144.242000    reduced_to: 61  - symbol: Nd # 63    coordinates: [  0.807413240000000,  0.105931850000000,  0.234327385000000 ]    mass: 144.242000    reduced_to: 63  - symbol: Nd # 64    coordinates: [  0.807413240000000,  0.105931850000000,  0.734327385000000 ]    mass: 144.242000    reduced_to: 63  - symbol: Nd # 65    coordinates: [  0.807413240000000,  0.894068150000000,  0.484327385000000 ]    mass: 144.242000    reduced_to: 65  - symbol: Nd # 66    coordinates: [  0.807413240000000,  0.894068150000000,  0.984327385000000 ]    mass: 144.242000    reduced_to: 65  - 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