# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/112ed871-a6f6-47d4-98be-3b7b071f801e/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 Yb4Sb2O / I4/mmm (139) / materials id 753192](https://mdr.nims.go.jp/datasets/b1b8d2fe-b9df-4a09-92ef-dfbb52215f36)

## 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: "I4/mmm"  number: 139  Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -2.290303750000000,     2.290303750000000,     7.916052560000000 ] # a  - [     2.290303750000000,    -2.290303750000000,     7.916052560000000 ] # b  - [     2.290303750000000,     2.290303750000000,    -7.916052560000000 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 173.054000  - symbol: Yb # 2    coordinates: [  0.660827530000000,  0.660827530000000,  0.000000000000000 ]    mass: 173.054000  - symbol: Yb # 3    coordinates: [  0.339172470000000,  0.339172470000000,  0.000000000000000 ]    mass: 173.054000  - symbol: Yb # 4    coordinates: [  0.500000000000000,  1.000000000000000,  0.500000000000000 ]    mass: 173.054000  - symbol: Sb # 5    coordinates: [  0.139914450000000,  0.139914450000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 6    coordinates: [  0.860085550000000,  0.860085550000000,  0.000000000000000 ]    mass: 121.760000  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.218311654076452,     0.063162794361234 ] # a*  - [     0.218311654076452,     0.000000000000000,     0.063162794361234 ] # b*  - [     0.218311654076452,     0.218311654076452,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     4.580607500000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.580607500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.832105120000000 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.160827530000000 ]    mass: 173.054000    reduced_to: 2  - symbol: Yb # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.339172470000000 ]    mass: 173.054000    reduced_to: 3  - symbol: Yb # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 4  - symbol: Yb # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.660827530000000 ]    mass: 173.054000    reduced_to: 2  - symbol: Yb # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.839172470000000 ]    mass: 173.054000    reduced_to: 3  - symbol: Yb # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 4  - symbol: Sb # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.139914450000000 ]    mass: 121.760000    reduced_to: 9  - symbol: Sb # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.360085550000000 ]    mass: 121.760000    reduced_to: 10  - symbol: Sb # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.639914450000000 ]    mass: 121.760000    reduced_to: 9  - symbol: Sb # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.860085550000000 ]    mass: 121.760000    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13supercell:  lattice:  - [    13.741822500000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.741822500000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.832105120000000 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.166666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 3    coordinates: [  0.833333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 4    coordinates: [  0.166666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 5    coordinates: [  0.500000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 6    coordinates: [  0.833333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 7    coordinates: [  0.166666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 8    coordinates: [  0.500000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 9    coordinates: [  0.833333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 10    coordinates: [  0.166666666666667,  0.166666666666667,  0.160827530000000 ]    mass: 173.054000    reduced_to: 10  - symbol: Yb # 11    coordinates: [  0.500000000000000,  0.166666666666667,  0.160827530000000 ]    mass: 173.054000    reduced_to: 10  - symbol: Yb # 12    coordinates: [  0.833333333333333,  0.166666666666667,  0.160827530000000 ]    mass: 173.054000    reduced_to: 10  - symbol: Yb # 13    coordinates: [  0.166666666666667,  0.500000000000000,  0.160827530000000 ]    mass: 173.054000    reduced_to: 10  - symbol: Yb # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.160827530000000 ]    mass: 173.054000    reduced_to: 10  - symbol: Yb # 15    coordinates: [  0.833333333333333,  0.500000000000000,  0.160827530000000 ]    mass: 173.054000    reduced_to: 10  - symbol: Yb # 16    coordinates: [  0.166666666666667,  0.833333333333333,  0.160827530000000 ]    mass: 173.054000    reduced_to: 10  - symbol: Yb # 17    coordinates: [  0.500000000000000,  0.833333333333333,  0.160827530000000 ]    mass: 173.054000    reduced_to: 10  - symbol: Yb # 18    coordinates: [  0.833333333333333,  0.833333333333333,  0.160827530000000 ]    mass: 173.054000    reduced_to: 10  - symbol: Yb # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.339172470000000 ]    mass: 173.054000    reduced_to: 19  - symbol: Yb # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.339172470000000 ]    mass: 173.054000    reduced_to: 19  - symbol: Yb # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.339172470000000 ]    mass: 173.054000    reduced_to: 19  - symbol: Yb # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.339172470000000 ]    mass: 173.054000    reduced_to: 19  - symbol: Yb # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.339172470000000 ]    mass: 173.054000    reduced_to: 19  - symbol: Yb # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.339172470000000 ]    mass: 173.054000    reduced_to: 19  - symbol: Yb # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.339172470000000 ]    mass: 173.054000    reduced_to: 19  - symbol: Yb # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.339172470000000 ]    mass: 173.054000    reduced_to: 19  - symbol: Yb # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.339172470000000 ]    mass: 173.054000    reduced_to: 19  - symbol: Yb # 28    coordinates: [  0.000000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 173.054000    reduced_to: 28  - symbol: Yb # 29    coordinates: [  0.333333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 173.054000    reduced_to: 28  - symbol: Yb # 30    coordinates: [  0.666666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 173.054000    reduced_to: 28  - symbol: Yb # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 28  - 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