# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7fa5c707-5784-4b61-a102-e319fe8a1ec6/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 Tm2SO2 / P-3m1 (164) / materials id 3556](https://mdr.nims.go.jp/datasets/9c81321e-3625-436a-9fd1-36644c44758d)

## 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:  - [     3.695374870000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.847687430000000,     3.200288510000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.441619800000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.629535550000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.370464450000000 ]    mass: 15.999400  - symbol: S  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000  - symbol: Tm # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.282941950000000 ]    mass: 168.934210  - symbol: Tm # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.717058050000000 ]    mass: 168.934210  reciprocal_lattice: # without 2pi  - [     0.270608540453705,     0.156235913444865,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.312471827735306,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.155240456755923 ] # c*unit_cell:  lattice:  - [     3.695374870000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.847687430000000,     3.200288510000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.441619800000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.629535550000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.370464450000000 ]    mass: 15.999400    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: Tm # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.282941950000000 ]    mass: 168.934210    reduced_to: 4  - symbol: Tm # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.717058050000000 ]    mass: 168.934210    reduced_to: 5supercell:  lattice:  - [    11.086124610000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.543062290000000,     9.600865530000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.883239600000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.111111110000000,  0.222222223333333,  0.314767775000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.444444443333333,  0.222222223333333,  0.314767775000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.777777776666667,  0.222222223333333,  0.314767775000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.111111110000000,  0.555555556666667,  0.314767775000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.444444443333333,  0.555555556666667,  0.314767775000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.777777776666667,  0.555555556666667,  0.314767775000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.111111110000000,  0.888888890000000,  0.314767775000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.444444443333333,  0.888888890000000,  0.314767775000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.777777776666667,  0.888888890000000,  0.314767775000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.111111110000000,  0.222222223333333,  0.814767775000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.444444443333333,  0.222222223333333,  0.814767775000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.777777776666667,  0.222222223333333,  0.814767775000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.111111110000000,  0.555555556666667,  0.814767775000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.444444443333333,  0.555555556666667,  0.814767775000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.777777776666667,  0.555555556666667,  0.814767775000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.111111110000000,  0.888888890000000,  0.814767775000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.444444443333333,  0.888888890000000,  0.814767775000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.777777776666667,  0.888888890000000,  0.814767775000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.222222223333333,  0.111111110000000,  0.185232225000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.555555556666667,  0.111111110000000,  0.185232225000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.888888890000000,  0.111111110000000,  0.185232225000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.222222223333333,  0.444444443333333,  0.185232225000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.555555556666667,  0.444444443333333,  0.185232225000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.888888890000000,  0.444444443333333,  0.185232225000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.222222223333333,  0.777777776666667,  0.185232225000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.555555556666667,  0.777777776666667,  0.185232225000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 27    coordinates: [  0.888888890000000,  0.777777776666667,  0.185232225000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.222222223333333,  0.111111110000000,  0.685232225000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 29    coordinates: [  0.555555556666667,  0.111111110000000,  0.685232225000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.888888890000000,  0.111111110000000,  0.685232225000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 31    coordinates: [  0.222222223333333,  0.444444443333333,  0.685232225000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.555555556666667,  0.444444443333333,  0.685232225000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 33    coordinates: [  0.888888890000000,  0.444444443333333,  0.685232225000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.222222223333333,  0.777777776666667,  0.685232225000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 35    coordinates: [  0.555555556666667,  0.777777776666667,  0.685232225000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.888888890000000,  0.777777776666667,  0.685232225000000 ]    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: Tm # 55    coordinates: [  0.111111110000000,  0.222222223333333,  0.141470975000000 ]    mass: 168.934210    reduced_to: 55  - symbol: Tm # 56    coordinates: [  0.444444443333333,  0.222222223333333,  0.141470975000000 ]    mass: 168.934210    reduced_to: 55  - symbol: Tm # 57    coordinates: [  0.777777776666667,  0.222222223333333,  0.141470975000000 ]    mass: 168.934210    reduced_to: 55  - symbol: Tm # 58    coordinates: [  0.111111110000000,  0.555555556666667,  0.141470975000000 ]    mass: 168.934210    reduced_to: 55  - symbol: Tm # 59    coordinates: [  0.444444443333333,  0.555555556666667,  0.141470975000000 ]    mass: 168.934210    reduced_to: 55  - symbol: Tm # 60    coordinates: [  0.777777776666667,  0.555555556666667,  0.141470975000000 ]    mass: 168.934210    reduced_to: 55  - symbol: Tm # 61    coordinates: [  0.111111110000000,  0.888888890000000,  0.141470975000000 ]    mass: 168.934210    reduced_to: 55  - symbol: Tm # 62    coordinates: [  0.444444443333333,  0.888888890000000,  0.141470975000000 ]    mass: 168.934210    reduced_to: 55  - symbol: Tm # 63    coordinates: [  0.777777776666667,  0.888888890000000,  0.141470975000000 ]    mass: 168.934210    reduced_to: 55  - symbol: Tm # 64    coordinates: [  0.111111110000000,  0.222222223333333,  0.641470975000000 ]    mass: 168.934210    reduced_to: 55  - symbol: Tm # 65    coordinates: [  0.444444443333333,  0.222222223333333,  0.641470975000000 ]    mass: 168.934210    reduced_to: 55  - symbol: Tm # 66    coordinates: [  0.777777776666667,  0.222222223333333,  0.641470975000000 ]    mass: 168.934210    reduced_to: 55  - symbol: Tm # 67    coordinates: [  0.111111110000000,  0.555555556666667,  0.641470975000000 ]    mass: 168.934210    reduced_to: 55  - symbol: Tm # 68    coordinates: [  0.444444443333333,  0.555555556666667,  0.641470975000000 ]    mass: 168.934210    reduced_to: 55  - symbol: Tm # 69    coordinates: [  0.777777776666667,  0.555555556666667,  0.641470975000000 ]    mass: 168.934210    reduced_to: 55  - symbol: Tm # 70    coordinates: [  0.111111110000000,  0.888888890000000,  0.641470975000000 ]    mass: 168.934210    reduced_to: 55  - symbol: Tm # 71    coordinates: [  0.444444443333333,  0.888888890000000,  0.641470975000000 ]    mass: 168.934210    reduced_to: 55  - symbol: Tm # 72    coordinates: [  0.777777776666667,  0.888888890000000,  0.641470975000000 ]    mass: 168.934210    reduced_to: 55  - symbol: Tm # 73    coordinates: [  0.222222223333333,  0.111111110000000,  0.358529025000000 ]    mass: 168.934210    reduced_to: 73  - symbol: Tm # 74    coordinates: [  0.555555556666667,  0.111111110000000,  0.358529025000000 ]    mass: 168.934210    reduced_to: 73  - symbol: Tm # 75    coordinates: [  0.888888890000000,  0.111111110000000,  0.358529025000000 ]    mass: 168.934210    reduced_to: 73  - symbol: Tm # 76    coordinates: [  0.222222223333333,  0.444444443333333,  0.358529025000000 ]    mass: 168.934210    reduced_to: 73  - symbol: Tm # 77    coordinates: [  0.555555556666667,  0.444444443333333,  0.358529025000000 ]    mass: 168.934210    reduced_to: 73  - symbol: Tm # 78    coordinates: [  0.888888890000000,  0.444444443333333,  0.358529025000000 ]    mass: 168.934210    reduced_to: 73  - symbol: Tm # 79    coordinates: [  0.222222223333333,  0.777777776666667,  0.358529025000000 ]    mass: 168.934210    reduced_to: 73  - symbol: Tm # 80    coordinates: [  0.555555556666667,  0.777777776666667,  0.358529025000000 ]    mass: 168.934210    reduced_to: 73  - symbol: Tm # 81    coordinates: [  0.888888890000000,  0.777777776666667,  0.358529025000000 ]    mass: 168.934210    reduced_to: 73  - symbol: Tm # 82    coordinates: [  0.222222223333333,  0.111111110000000,  0.858529025000000 ]    mass: 168.934210    reduced_to: 73  - symbol: Tm # 83    coordinates: [  0.555555556666667,  0.111111110000000,  0.858529025000000 ]    mass: 168.934210    reduced_to: 73  - symbol: Tm # 84    coordinates: [  0.888888890000000,  0.111111110000000,  0.858529025000000 ]    mass: 168.934210    reduced_to: 73  - symbol: Tm # 85    coordinates: [  0.222222223333333,  0.444444443333333,  0.858529025000000 ]    mass: 168.934210    reduced_to: 73  - symbol: Tm # 86    coordinates: [  0.555555556666667,  0.444444443333333,  0.858529025000000 ]    mass: 168.934210    reduced_to: 73  - symbol: Tm # 87    coordinates: [  0.888888890000000,  0.444444443333333,  0.858529025000000 ]    mass: 168.934210    reduced_to: 73  - symbol: Tm # 88    coordinates: [  0.222222223333333,  0.777777776666667,  0.858529025000000 ]    mass: 168.934210    reduced_to: 73  - symbol: Tm # 89    coordinates: [  0.555555556666667,  0.777777776666667,  0.858529025000000 ]    mass: 168.934210    reduced_to: 73  - symbol: Tm # 90    coordinates: [  0.888888890000000,  0.777777776666667,  0.858529025000000 ]    mass: 168.934210    reduced_to: 73born_effective_charge:- # 1 (O)  - [ -2.612114690000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.612114690000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.714749330000000 ]- # 2 (O)  - [ -2.612114690000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.612114690000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.714749330000000 ]- # 3 (S)  - [ -2.160744090000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.160744090000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.220936900000000 ]- # 4 (Tm)  - [  3.692486730000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.692486730000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.825217780000000 ]- # 5 (Tm)  - [  3.692486730000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.692486730000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.825217780000000 ]dielectric_constant:  - [  5.285828470000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  5.285828470000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.142585000000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1179915500000000,  0.0015247200000000, -0.0003719000000000 ]  - [   0.0077507100000000,  0.0029558500000000, -0.0008070000000000 ]  - [   0.0076930800000000, -0.0029264600000000,  0.0012208700000000 ]  - [  -0.0012641100000000, -0.0022656800000000,  0.0000955200000000 ]  - [  -0.0013146300000000,  0.0022540800000000,  0.0003280400000000 ]  - [   0.0012996800000000, -0.0000020700000000,  0.0002137400000000 ]  - [  -0.0013003500000000, -0.0081845500000000, -0.0009318800000000 ]  - [   0.0012980000000000, -0.0000074400000000,  0.0002112100000000 ]  - [  -0.0012772600000000,  0.0081039500000000,  0.0013297300000000 ]  - [  -0.0004582900000000,  0.0000039200000000,  0.0002181800000000 ]  - [   0.0002603200000000, -0.0000193400000000,  0.0005695700000000 ]  - [   0.0002623100000000,  0.0000216100000000, -0.0001328700000000 ]  - [  -0.0001429700000000, -0.0002613500000000, -0.0000865000000000 ]  - [  -0.0001491200000000,  0.0002540000000000,  0.0005159600000000 ]  - [   0.0003452200000000, -0.0000002000000000,  0.0002175100000000 ]  - [  -0.0001491800000000, -0.0002142600000000,  0.0002633700000000 ]  - [   0.0003489600000000, -0.0000014800000000,  0.0002181900000000 ]  - [  -0.0001472200000000,  0.0002124900000000,  0.0001686500000000 ]  - [   0.0108069100000000, -0.0097635300000000, -0.0167092700000000 ]  - [   0.0028292700000000, -0.0000015900000000, -0.0002210400000000 ]  - [   0.0107867900000000,  0.0096587500000000,  0.0160803800000000 ]  - [  -0.0060213400000000, -0.0000819500000000, -0.0001661700000000 ]  - [   0.0002898400000000,  0.0018131300000000, -0.0008946200000000 ]  - [   0.0002981900000000, -0.0018008200000000,  0.0004579100000000 ]  - [   0.0012939500000000, -0.0008930200000000, -0.0004828400000000 ]  - [   0.0012908500000000,  0.0008800100000000,  0.0000429100000000 ]  - 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