# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/813e191f-07e1-42e2-af03-f55671c75eba/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 NdO2 / C2/m (12) / materials id 31049](https://mdr.nims.go.jp/datasets/867b1818-1cf1-4f8f-bff6-8f27467a2713)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  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:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.332490520000000,    -2.006185610000000,     0.004095025000000 ] # a  - [     3.332490520000000,     2.006185610000000,     0.004095025000000 ] # b  - [    -0.877886330000000,     0.000000000000000,     6.383697110000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.152979600000000,  0.152979600000000,  0.358023840000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.847020400000000,  0.847020400000000,  0.641976160000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.422030270000000,  0.422030270000000,  0.072765680000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.577969730000000,  0.577969730000000,  0.927234320000000 ]    mass: 15.999400  - symbol: Nd # 5    coordinates: [  0.197881180000000,  0.197881180000000,  0.731257780000000 ]    mass: 144.242000  - symbol: Nd # 6    coordinates: [  0.802118820000000,  0.802118820000000,  0.268742220000000 ]    mass: 144.242000  reciprocal_lattice: # without 2pi  - [     0.150012585994491,    -0.249229182737484,     0.020629737956429 ] # a*  - [     0.150012585994491,     0.249229182737484,     0.020629737956429 ] # b*  - [    -0.000192460663273,     0.000000000000000,     0.156622569051471 ] # c*unit_cell:  lattice:  - [     6.664981040000000,     0.000000000000000,     0.008190050000000 ] # a  - [     0.000000000000000,     4.012371220000000,     0.000000000000000 ] # b  - [    -0.877886330000000,     0.000000000000000,     6.383697110000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.152979600000000,  0.000000000000000,  0.358023840000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.847020400000000,  0.000000000000000,  0.641976160000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.422030270000000,  0.000000000000000,  0.072765680000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.577969730000000,  0.000000000000000,  0.927234320000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.652979600000000,  0.500000000000000,  0.358023840000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.347020400000000,  0.500000000000000,  0.641976160000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.922030270000000,  0.500000000000000,  0.072765680000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 8    coordinates: [  0.077969730000000,  0.500000000000000,  0.927234320000000 ]    mass: 15.999400    reduced_to: 4  - symbol: Nd # 9    coordinates: [  0.197881180000000,  0.000000000000000,  0.731257780000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 10    coordinates: [  0.802118820000000,  0.000000000000000,  0.268742220000000 ]    mass: 144.242000    reduced_to: 10  - symbol: Nd # 11    coordinates: [  0.697881180000000,  0.500000000000000,  0.731257780000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 12    coordinates: [  0.302118820000000,  0.500000000000000,  0.268742220000000 ]    mass: 144.242000    reduced_to: 10supercell:  lattice:  - [    13.329962080000000,     0.000000000000000,     0.016380100000000 ] # a  - [     0.000000000000000,    12.037113660000001,     0.000000000000000 ] # b  - [    -1.755772660000000,     0.000000000000000,    12.767394220000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.076489800000000,  0.000000000000000,  0.179011920000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.576489800000000,  0.000000000000000,  0.179011920000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.076489800000000,  0.333333333333333,  0.179011920000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.576489800000000,  0.333333333333333,  0.179011920000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.076489800000000,  0.666666666666667,  0.179011920000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.576489800000000,  0.666666666666667,  0.179011920000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.076489800000000,  0.000000000000000,  0.679011920000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.576489800000000,  0.000000000000000,  0.679011920000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.076489800000000,  0.333333333333333,  0.679011920000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.576489800000000,  0.333333333333333,  0.679011920000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.076489800000000,  0.666666666666667,  0.679011920000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.576489800000000,  0.666666666666667,  0.679011920000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.423510200000000,  0.000000000000000,  0.320988080000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.923510200000000,  0.000000000000000,  0.320988080000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.423510200000000,  0.333333333333333,  0.320988080000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.923510200000000,  0.333333333333333,  0.320988080000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.423510200000000,  0.666666666666667,  0.320988080000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 18    coordinates: [  0.923510200000000,  0.666666666666667,  0.320988080000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 19    coordinates: [  0.423510200000000,  0.000000000000000,  0.820988080000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 20    coordinates: [  0.923510200000000,  0.000000000000000,  0.820988080000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 21    coordinates: [  0.423510200000000,  0.333333333333333,  0.820988080000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 22    coordinates: [  0.923510200000000,  0.333333333333333,  0.820988080000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 23    coordinates: [  0.423510200000000,  0.666666666666667,  0.820988080000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 24    coordinates: [  0.923510200000000,  0.666666666666667,  0.820988080000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 25    coordinates: [  0.211015135000000,  0.000000000000000,  0.036382840000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.711015135000000,  0.000000000000000,  0.036382840000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.211015135000000,  0.333333333333333,  0.036382840000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.711015135000000,  0.333333333333333,  0.036382840000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.211015135000000,  0.666666666666667,  0.036382840000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.711015135000000,  0.666666666666667,  0.036382840000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.211015135000000,  0.000000000000000,  0.536382840000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.711015135000000,  0.000000000000000,  0.536382840000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 33    coordinates: [  0.211015135000000,  0.333333333333333,  0.536382840000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.711015135000000,  0.333333333333333,  0.536382840000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 35    coordinates: [  0.211015135000000,  0.666666666666667,  0.536382840000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 36    coordinates: [  0.711015135000000,  0.666666666666667,  0.536382840000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 37    coordinates: [  0.288984865000000,  0.000000000000000,  0.463617160000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.788984865000000,  0.000000000000000,  0.463617160000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.288984865000000,  0.333333333333333,  0.463617160000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.788984865000000,  0.333333333333333,  0.463617160000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.288984865000000,  0.666666666666667,  0.463617160000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.788984865000000,  0.666666666666667,  0.463617160000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.288984865000000,  0.000000000000000,  0.963617160000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 44    coordinates: [  0.788984865000000,  0.000000000000000,  0.963617160000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 45    coordinates: [  0.288984865000000,  0.333333333333333,  0.963617160000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 46    coordinates: [  0.788984865000000,  0.333333333333333,  0.963617160000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 47    coordinates: [  0.288984865000000,  0.666666666666667,  0.963617160000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 48    coordinates: [  0.788984865000000,  0.666666666666667,  0.963617160000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 49    coordinates: [  0.326489800000000,  0.166666666666667,  0.179011920000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.826489800000000,  0.166666666666667,  0.179011920000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 51    coordinates: [  0.326489800000000,  0.500000000000000,  0.179011920000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 52    coordinates: [  0.826489800000000,  0.500000000000000,  0.179011920000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 53    coordinates: [  0.326489800000000,  0.833333333333333,  0.179011920000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 54    coordinates: [  0.826489800000000,  0.833333333333333,  0.179011920000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 55    coordinates: [  0.326489800000000,  0.166666666666667,  0.679011920000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 56    coordinates: [  0.826489800000000,  0.166666666666667,  0.679011920000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 57    coordinates: [  0.326489800000000,  0.500000000000000,  0.679011920000000 ]    mass: 15.999400    reduced_to: 1  - 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symbol: Nd # 98    coordinates: [  0.598940590000000,  0.000000000000000,  0.365628890000000 ]    mass: 144.242000    reduced_to: 97  - symbol: Nd # 99    coordinates: [  0.098940590000000,  0.333333333333333,  0.365628890000000 ]    mass: 144.242000    reduced_to: 97  - symbol: Nd # 100    coordinates: [  0.598940590000000,  0.333333333333333,  0.365628890000000 ]    mass: 144.242000    reduced_to: 97  - symbol: Nd # 101    coordinates: [  0.098940590000000,  0.666666666666667,  0.365628890000000 ]    mass: 144.242000    reduced_to: 97  - symbol: Nd # 102    coordinates: [  0.598940590000000,  0.666666666666667,  0.365628890000000 ]    mass: 144.242000    reduced_to: 97  - symbol: Nd # 103    coordinates: [  0.098940590000000,  0.000000000000000,  0.865628890000000 ]    mass: 144.242000    reduced_to: 97  - symbol: Nd # 104    coordinates: [  0.598940590000000,  0.000000000000000,  0.865628890000000 ]    mass: 144.242000    reduced_to: 97  - symbol: Nd # 105    coordinates: [  0.098940590000000,  0.333333333333333,  0.865628890000000 ]    mass: 144.242000    reduced_to: 97  - 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