# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aecca8de-b193-48f0-a210-73db74874524/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 Lu2SO2 / P-3m1 (164) / materials id 12673](https://mdr.nims.go.jp/datasets/9182164d-77ca-4d0e-975d-24ff29e0f9a9)

## 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: "P-3m1"  number: 164  Hall_symbol: "-P 3 2\""supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.654994170000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.827497080000000,     3.165317800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.393195090000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.629491100000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.370508900000000 ]    mass: 15.999400  - symbol: S  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000  - symbol: Lu # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.283609470000000 ]    mass: 174.966800  - symbol: Lu # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.716390530000000 ]    mass: 174.966800  reciprocal_lattice: # without 2pi  - [     0.273598247627301,     0.157962021580269,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.315924044024900,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.156416312332493 ] # c*unit_cell:  lattice:  - [     3.654994170000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.827497080000000,     3.165317800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.393195090000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.629491100000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.370508900000000 ]    mass: 15.999400    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.283609470000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.716390530000000 ]    mass: 174.966800    reduced_to: 5supercell:  lattice:  - [    10.964982510000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.482491240000000,     9.495953399999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.786390180000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.314745550000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.314745550000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.314745550000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.314745550000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.314745550000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.314745550000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.314745550000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.314745550000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.314745550000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.814745550000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.814745550000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.814745550000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.814745550000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.814745550000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.814745550000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.814745550000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.814745550000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.814745550000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.185254450000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.185254450000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.185254450000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.185254450000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.185254450000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.185254450000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.185254450000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.185254450000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.185254450000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.685254450000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.685254450000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.685254450000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.685254450000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.685254450000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.685254450000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.685254450000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.685254450000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.685254450000000 ]    mass: 15.999400    reduced_to: 19  - symbol: S  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: Lu # 55    coordinates: [  0.222222223333333,  0.111111110000000,  0.141804735000000 ]    mass: 174.966800    reduced_to: 55  - symbol: Lu # 56    coordinates: [  0.555555556666667,  0.111111110000000,  0.141804735000000 ]    mass: 174.966800    reduced_to: 55  - symbol: Lu # 57    coordinates: [  0.888888890000000,  0.111111110000000,  0.141804735000000 ]    mass: 174.966800    reduced_to: 55  - symbol: Lu # 58    coordinates: [  0.222222223333333,  0.444444443333333,  0.141804735000000 ]    mass: 174.966800    reduced_to: 55  - symbol: Lu # 59    coordinates: [  0.555555556666667,  0.444444443333333,  0.141804735000000 ]    mass: 174.966800    reduced_to: 55  - symbol: Lu # 60    coordinates: [  0.888888890000000,  0.444444443333333,  0.141804735000000 ]    mass: 174.966800    reduced_to: 55  - symbol: Lu # 61    coordinates: [  0.222222223333333,  0.777777776666667,  0.141804735000000 ]    mass: 174.966800    reduced_to: 55  - symbol: Lu # 62    coordinates: [  0.555555556666667,  0.777777776666667,  0.141804735000000 ]    mass: 174.966800    reduced_to: 55  - symbol: Lu # 63    coordinates: [  0.888888890000000,  0.777777776666667,  0.141804735000000 ]    mass: 174.966800    reduced_to: 55  - symbol: Lu # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.641804735000000 ]    mass: 174.966800    reduced_to: 55  - symbol: Lu # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.641804735000000 ]    mass: 174.966800    reduced_to: 55  - symbol: Lu # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.641804735000000 ]    mass: 174.966800    reduced_to: 55  - symbol: Lu # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.641804735000000 ]    mass: 174.966800    reduced_to: 55  - symbol: Lu # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.641804735000000 ]    mass: 174.966800    reduced_to: 55  - symbol: Lu # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.641804735000000 ]    mass: 174.966800    reduced_to: 55  - symbol: Lu # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.641804735000000 ]    mass: 174.966800    reduced_to: 55  - symbol: Lu # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.641804735000000 ]    mass: 174.966800    reduced_to: 55  - symbol: Lu # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.641804735000000 ]    mass: 174.966800    reduced_to: 55  - symbol: Lu # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.358195265000000 ]    mass: 174.966800    reduced_to: 73  - symbol: Lu # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.358195265000000 ]    mass: 174.966800    reduced_to: 73  - symbol: Lu # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.358195265000000 ]    mass: 174.966800    reduced_to: 73  - symbol: Lu # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.358195265000000 ]    mass: 174.966800    reduced_to: 73  - symbol: Lu # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.358195265000000 ]    mass: 174.966800    reduced_to: 73  - symbol: Lu # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.358195265000000 ]    mass: 174.966800    reduced_to: 73  - symbol: Lu # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.358195265000000 ]    mass: 174.966800    reduced_to: 73  - symbol: Lu # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.358195265000000 ]    mass: 174.966800    reduced_to: 73  - symbol: Lu # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.358195265000000 ]    mass: 174.966800    reduced_to: 73  - symbol: Lu # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.858195265000000 ]    mass: 174.966800    reduced_to: 73  - symbol: Lu # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.858195265000000 ]    mass: 174.966800    reduced_to: 73  - symbol: Lu # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.858195265000000 ]    mass: 174.966800    reduced_to: 73  - symbol: Lu # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.858195265000000 ]    mass: 174.966800    reduced_to: 73  - symbol: Lu # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.858195265000000 ]    mass: 174.966800    reduced_to: 73  - symbol: Lu # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.858195265000000 ]    mass: 174.966800    reduced_to: 73  - symbol: Lu # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.858195265000000 ]    mass: 174.966800    reduced_to: 73  - symbol: Lu # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.858195265000000 ]    mass: 174.966800    reduced_to: 73  - symbol: Lu # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.858195265000000 ]    mass: 174.966800    reduced_to: 73born_effective_charge:- # 1 (O)  - [ -2.578524160000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.578524160000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.706830470000000 ]- # 2 (O)  - [ -2.578524160000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.578524160000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.706830470000000 ]- # 3 (S)  - [ -2.151834100000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.151834100000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.199070680000000 ]- # 4 (Lu)  - [  3.654441210000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.654441210000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.806365810000000 ]- # 5 (Lu)  - [  3.654441210000001,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.654441210000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.806365810000000 ]dielectric_constant:  - [  5.255403020000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.255403010000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.098396450000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1217057800000000, -0.0015576200000000, -0.0004664400000000 ]  - [   0.0078721600000000, -0.0029597100000000, -0.0008538400000000 ]  - [   0.0078103500000000,  0.0029348100000000,  0.0011181300000000 ]  - [  -0.0012757000000000, -0.0081760800000000,  0.0012227000000000 ]  - [  -0.0012985400000000,  0.0082567600000000, -0.0009706100000000 ]  - [   0.0013047600000000,  0.0000063300000000,  0.0001379700000000 ]  - [  -0.0013101400000000, -0.0023205500000000,  0.0002549800000000 ]  - [   0.0013039900000000,  0.0000023300000000,  0.0001410600000000 ]  - [  -0.0012636500000000,  0.0023254600000000,  0.0000308900000000 ]  - [  -0.0004835700000000,  0.0000000800000000,  0.0001487900000000 ]  - [   0.0002711000000000,  0.0000230300000000,  0.0004902400000000 ]  - [   0.0002778400000000, -0.0000269400000000, -0.0002005200000000 ]  - [  -0.0001563700000000, -0.0002265100000000,  0.0000956400000000 ]  - [  -0.0001618200000000,  0.0002269200000000,  0.0001914600000000 ]  - [   0.0003797500000000,  0.0000024300000000,  0.0001474100000000 ]  - [  -0.0001608400000000, -0.0002712300000000,  0.0004452000000000 ]  - [   0.0003826400000000, -0.0000002900000000,  0.0001402400000000 ]  - [  -0.0001609900000000,  0.0002774000000000, -0.0001495400000000 ]  - [   0.0114906400000000, -0.0102950700000000,  0.0168277300000000 ]  - [   0.0115196800000000,  0.0104083500000000, -0.0173269500000000 ]  - [   0.0029043100000000,  0.0000021900000000, -0.0001497400000000 ]  - [   0.0013065600000000, -0.0009141500000000,  0.0001062200000000 ]  - [  -0.0028808400000000,  0.0000019900000000, -0.0001488200000000 ]  - [   0.0013138500000000,  0.0009299700000000, -0.0004002600000000 ]  - [  -0.0064263300000000,  0.0000818000000000, -0.0000915900000000 ]  - [   0.0002949700000000, -0.0018425800000000, -0.0008447300000000 ]  - 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