# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a582fdec-ca77-47d5-96c9-c2ad6e544089/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 SnO2 / P4_2/mnm (136) / materials id 856](https://mdr.nims.go.jp/datasets/556638cc-93db-4cba-9132-cda77f5f37a4)

## 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: "P4_2/mnm"  number: 136  Hall_symbol: "-P 4n 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     4.772581250000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.772581250000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.216379390000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.193730700000000,  0.806269300000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.806269300000000,  0.193730700000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.306269300000000,  0.306269300000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.693730700000000,  0.693730700000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Sn # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Sn # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000  reciprocal_lattice: # without 2pi  - [     0.209530220150783,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.209530220150783,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.310908595891730 ] # c*unit_cell:  lattice:  - [     4.772581250000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.772581250000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.216379390000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.193730700000000,  0.806269300000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.806269300000000,  0.193730700000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.306269300000000,  0.306269300000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.693730700000000,  0.693730700000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: Sn # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 6supercell:  lattice:  - [     9.545162500000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.545162500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.649138170000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.096865350000000,  0.403134650000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.596865350000000,  0.403134650000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.096865350000000,  0.903134650000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.596865350000000,  0.903134650000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.096865350000000,  0.403134650000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.596865350000000,  0.403134650000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.096865350000000,  0.903134650000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.596865350000000,  0.903134650000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.096865350000000,  0.403134650000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.596865350000000,  0.403134650000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.096865350000000,  0.903134650000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.596865350000000,  0.903134650000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.403134650000000,  0.096865350000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.903134650000000,  0.096865350000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.403134650000000,  0.596865350000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.903134650000000,  0.596865350000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.403134650000000,  0.096865350000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 18    coordinates: [  0.903134650000000,  0.096865350000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 19    coordinates: [  0.403134650000000,  0.596865350000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 20    coordinates: [  0.903134650000000,  0.596865350000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 21    coordinates: [  0.403134650000000,  0.096865350000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 22    coordinates: [  0.903134650000000,  0.096865350000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 23    coordinates: [  0.403134650000000,  0.596865350000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 24    coordinates: [  0.903134650000000,  0.596865350000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 25    coordinates: [  0.153134650000000,  0.153134650000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.653134650000000,  0.153134650000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.153134650000000,  0.653134650000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.653134650000000,  0.653134650000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.153134650000000,  0.153134650000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.653134650000000,  0.153134650000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.153134650000000,  0.653134650000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.653134650000000,  0.653134650000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 33    coordinates: [  0.153134650000000,  0.153134650000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.653134650000000,  0.153134650000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 35    coordinates: [  0.153134650000000,  0.653134650000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 36    coordinates: [  0.653134650000000,  0.653134650000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 37    coordinates: [  0.346865350000000,  0.346865350000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.846865350000000,  0.346865350000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.346865350000000,  0.846865350000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.846865350000000,  0.846865350000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.346865350000000,  0.346865350000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.846865350000000,  0.346865350000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.346865350000000,  0.846865350000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 44    coordinates: [  0.846865350000000,  0.846865350000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 45    coordinates: [  0.346865350000000,  0.346865350000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 46    coordinates: [  0.846865350000000,  0.346865350000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 47    coordinates: [  0.346865350000000,  0.846865350000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 48    coordinates: [  0.846865350000000,  0.846865350000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: Sn # 49    coordinates: [  0.250000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 118.710000    reduced_to: 49  - symbol: Sn # 50    coordinates: [  0.750000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 118.710000    reduced_to: 49  - symbol: Sn # 51    coordinates: [  0.250000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 118.710000    reduced_to: 49  - symbol: Sn # 52    coordinates: [  0.750000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 118.710000    reduced_to: 49  - symbol: Sn # 53    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 49  - symbol: Sn # 54    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 49  - symbol: Sn # 55    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 49  - symbol: Sn # 56    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 49  - symbol: Sn # 57    coordinates: [  0.250000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 118.710000    reduced_to: 49  - symbol: Sn # 58    coordinates: [  0.750000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 118.710000    reduced_to: 49  - symbol: Sn # 59    coordinates: [  0.250000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 118.710000    reduced_to: 49  - symbol: Sn # 60    coordinates: [  0.750000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 118.710000    reduced_to: 49  - symbol: Sn # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 61  - symbol: Sn # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 61  - symbol: Sn # 63    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 61  - symbol: Sn # 64    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 61  - symbol: Sn # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 118.710000    reduced_to: 61  - symbol: Sn # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 118.710000    reduced_to: 61  - symbol: Sn # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 118.710000    reduced_to: 61  - symbol: Sn # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 118.710000    reduced_to: 61  - symbol: Sn # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 118.710000    reduced_to: 61  - symbol: Sn # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 118.710000    reduced_to: 61  - symbol: Sn # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 118.710000    reduced_to: 61  - symbol: Sn # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 118.710000    reduced_to: 61born_effective_charge:- # 1 (O)  - [ -2.045861830000000,  0.746855000000000,  0.000000000000000 ]  - [  0.746855000000000, -2.045861830000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.242297680000000 ]- # 2 (O)  - [ -2.045861830000000,  0.746855000000000,  0.000000000000000 ]  - [  0.746855000000000, -2.045861830000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.242297680000000 ]- # 3 (O)  - [ -2.045861830000000, -0.746855000000000,  0.000000000000000 ]  - [ -0.746855000000000, -2.045861830000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.242297680000000 ]- # 4 (O)  - [ -2.045861830000000, -0.746855000000000,  0.000000000000000 ]  - [ -0.746855000000000, -2.045861830000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.242297680000000 ]- # 5 (Sn)  - [  4.091723660000000, -0.472011820000000,  0.000000000000000 ]  - [ -0.472011820000000,  4.091723660000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.484595360000000 ]- # 6 (Sn)  - [  4.091723660000000,  0.472011820000000,  0.000000000000000 ]  - [  0.472011820000000,  4.091723660000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.484595360000000 ]dielectric_constant:  - [  4.862546500000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.862546500000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.885569820000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1326124400000000,  0.0953662100000000,  0.0000000000000000 ]  - [   0.0036882200000000, -0.0007426000000000,  0.0000000000000000 ]  - [  -0.0010950400000000, -0.0007478400000000,  0.0000000000000000 ]  - [   0.0011748500000000, -0.0005238100000000,  0.0000000000000000 ]  - [  -0.0030307500000000,  0.0017422900000000,  0.0002006400000000 ]  - [   0.0029236500000000, -0.0005257100000000,  0.0001426200000000 ]  - [  -0.0007408600000000, -0.0005351500000000,  0.0004557500000000 ]  - [   0.0009579300000000, -0.0005932600000000, -0.0004259000000000 ]  - 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