# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/68e1d162-49d0-4340-9dcc-afc53699bcfb/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 Sm2O3 / P-3m1 (164) / materials id 10733](https://mdr.nims.go.jp/datasets/5248faaf-464f-4152-a8c1-b2fbc1f653ad)

## 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:  - [     3.756914890000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.878457440000000,     3.253583730000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.878396270000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.354471740000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.645528260000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Sm # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.752268580000000 ]    mass: 150.360000  - symbol: Sm # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.247731420000000 ]    mass: 150.360000  reciprocal_lattice: # without 2pi  - [     0.266175846214073,     0.153676696271505,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.307353393361111,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.170114424762997 ] # c*unit_cell:  lattice:  - [     3.756914890000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.878457440000000,     3.253583730000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.878396270000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.354471740000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.645528260000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: Sm # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.752268580000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Sm # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.247731420000000 ]    mass: 150.360000    reduced_to: 5supercell:  lattice:  - [    11.270744669999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.635372320000000,     9.760751190000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.756792539999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.177235870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.177235870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.177235870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.177235870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.177235870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.177235870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.177235870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.177235870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.177235870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.677235870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.677235870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.677235870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.677235870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.677235870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.677235870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.677235870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.677235870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.677235870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.322764130000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.322764130000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.322764130000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.322764130000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.322764130000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.322764130000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.322764130000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.322764130000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.322764130000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.822764130000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.822764130000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.822764130000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.822764130000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.822764130000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.822764130000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.822764130000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.822764130000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.822764130000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: Sm # 55    coordinates: [  0.222222223333333,  0.111111110000000,  0.376134290000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 56    coordinates: [  0.555555556666667,  0.111111110000000,  0.376134290000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 57    coordinates: [  0.888888890000000,  0.111111110000000,  0.376134290000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 58    coordinates: [  0.222222223333333,  0.444444443333333,  0.376134290000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 59    coordinates: [  0.555555556666667,  0.444444443333333,  0.376134290000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 60    coordinates: [  0.888888890000000,  0.444444443333333,  0.376134290000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 61    coordinates: [  0.222222223333333,  0.777777776666667,  0.376134290000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 62    coordinates: [  0.555555556666667,  0.777777776666667,  0.376134290000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 63    coordinates: [  0.888888890000000,  0.777777776666667,  0.376134290000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.876134290000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.876134290000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.876134290000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.876134290000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.876134290000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.876134290000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.876134290000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.876134290000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.876134290000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.123865710000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.123865710000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.123865710000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.123865710000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.123865710000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.123865710000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.123865710000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.123865710000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.123865710000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.623865710000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.623865710000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.623865710000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.623865710000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.623865710000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.623865710000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.623865710000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.623865710000000 ]    mass: 150.360000    reduced_to: 73  - symbol: Sm # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.623865710000000 ]    mass: 150.360000    reduced_to: 73born_effective_charge:- # 1 (O)  - [ -2.682600340000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.682600340000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.438835700000000 ]- # 2 (O)  - [ -2.682600340000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.682600340000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.438835700000000 ]- # 3 (O)  - [ -2.630335020000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.630335020000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.435343740000000 ]- # 4 (Sm)  - [  3.997767840000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.997767840000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.656507570000000 ]- # 5 (Sm)  - [  3.997767840000001,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.997767840000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.656507570000000 ]dielectric_constant:  - [  4.763743100000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.763743110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.644042690000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1303488000000000, -0.0015230800000000,  0.0009597600000000 ]  - [   0.0084838100000000, -0.0034197600000000,  0.0017822900000000 ]  - [   0.0084278900000000,  0.0033863200000000, -0.0013231200000000 ]  - [  -0.0015829800000000, -0.0091649300000000, -0.0014961600000000 ]  - [  -0.0016070600000000,  0.0092457200000000,  0.0019763900000000 ]  - [   0.0016644000000000,  0.0000088600000000,  0.0002241000000000 ]  - [  -0.0016249200000000, -0.0023903100000000,  0.0000346400000000 ]  - [   0.0016641700000000,  0.0000018200000000,  0.0002210100000000 ]  - [  -0.0015646000000000,  0.0024083700000000,  0.0004015500000000 ]  - [  -0.0007590200000000, -0.0000021500000000,  0.0002160500000000 ]  - [   0.0003902400000000, -0.0000195000000000, -0.0001811300000000 ]  - [   0.0003958000000000,  0.0000164200000000,  0.0006126900000000 ]  - [  -0.0001703700000000, -0.0003444900000000,  0.0003137300000000 ]  - [  -0.0001727800000000,  0.0003434400000000,  0.0001192800000000 ]  - [   0.0003599200000000,  0.0000019200000000,  0.0002153500000000 ]  - [  -0.0001735900000000, -0.0003051800000000, -0.0000828300000000 ]  - [   0.0003599900000000,  0.0000001600000000,  0.0002174600000000 ]  - [  -0.0001696300000000,  0.0003107800000000,  0.0005165900000000 ]  - [   0.0083355800000000, -0.0075297000000000, -0.0159726100000000 ]  - [   0.0083359300000000,  0.0076003700000000,  0.0157164800000000 ]  - [   0.0029942400000000,  0.0000015200000000, -0.0002106600000000 ]  - [   0.0013914100000000, -0.0009159000000000, -0.0005890300000000 ]  - [  -0.0029873300000000,  0.0000002500000000, -0.0002137300000000 ]  - [   0.0013953100000000,  0.0009325900000000,  0.0001575800000000 ]  - [  -0.0047666700000000,  0.0000661800000000, -0.0002675300000000 ]  - [   0.0003156600000000, -0.0019177500000000,  0.0005678600000000 ]  - 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