# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9ca99d79-463c-4671-ab90-ff9d4194ff76/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 Sm3NbO7 / C222_1 (20) / materials id 756591](https://mdr.nims.go.jp/datasets/09d820be-1a78-4f84-b962-36c4d0dbfe16)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "C222_1"  number: 20  Hall_symbol: "C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.820002480000000,    -5.331659560000000,     0.000000000000000 ] # a  - [     3.820002480000000,     5.331659560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.554136310000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.461773090000000,  0.001378390000000,  0.261173240000000 ]    mass: 150.360000  - symbol: Sm # 2    coordinates: [  0.998621610000000,  0.538226910000000,  0.238826760000000 ]    mass: 150.360000  - symbol: Sm # 3    coordinates: [  0.464692170000000,  0.464692170000000,  0.000000000000000 ]    mass: 150.360000  - symbol: Sm # 4    coordinates: [  0.535307830000000,  0.535307830000000,  0.500000000000000 ]    mass: 150.360000  - symbol: Sm # 5    coordinates: [  0.538226910000000,  0.998621610000000,  0.761173240000000 ]    mass: 150.360000  - symbol: Sm # 6    coordinates: [  0.001378390000000,  0.461773090000000,  0.738826760000000 ]    mass: 150.360000  - symbol: Nb # 7    coordinates: [  0.001468970000000,  0.001468970000000,  0.500000000000000 ]    mass: 92.906380  - symbol: Nb # 8    coordinates: [  0.998531030000000,  0.998531030000000,  0.000000000000000 ]    mass: 92.906380  - symbol: O  # 9    coordinates: [  0.932175760000000,  0.067824240000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.637466420000000,  0.362533580000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.303525250000000,  0.048762090000000,  0.545789680000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.951237910000000,  0.696474750000000,  0.954210320000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.629278590000000,  0.370721410000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.916849560000000,  0.672116500000000,  0.521149200000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.327883500000000,  0.083150440000000,  0.978850800000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.083150440000000,  0.327883500000000,  0.021149200000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.672116500000000,  0.916849560000000,  0.478850800000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.370721410000000,  0.629278590000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.696474750000000,  0.951237910000000,  0.045789680000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.048762090000000,  0.303525250000000,  0.454210320000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.362533580000000,  0.637466420000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.067824240000000,  0.932175760000000,  0.250000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.130889967380335,    -0.093779431033290,     0.000000000000000 ] # a*  - [     0.130889967380335,     0.093779431033290,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.132377807198981 ] # c*unit_cell:  lattice:  - [     7.640004960000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.663319120000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.554136310000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.231575740000000,  0.769802650000000,  0.261173240000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.768424260000000,  0.769802650000000,  0.238826760000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Sm # 3    coordinates: [  0.464692170000000,  0.000000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 4    coordinates: [  0.535307830000000,  0.000000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Sm # 5    coordinates: [  0.768424260000000,  0.230197350000000,  0.761173240000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 6    coordinates: [  0.231575740000000,  0.230197350000000,  0.738826760000000 ]    mass: 150.360000    reduced_to: 6  - symbol: Sm # 7    coordinates: [  0.731575740000000,  0.269802650000000,  0.261173240000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 8    coordinates: [  0.268424260000000,  0.269802650000000,  0.238826760000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Sm # 9    coordinates: [  0.964692170000000,  0.500000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 10    coordinates: [  0.035307830000000,  0.500000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Sm # 11    coordinates: [  0.268424260000000,  0.730197350000000,  0.761173240000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 12    coordinates: [  0.731575740000000,  0.730197350000000,  0.738826760000000 ]    mass: 150.360000    reduced_to: 6  - symbol: Nb # 13    coordinates: [  0.001468970000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 14    coordinates: [  0.998531030000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 14  - symbol: Nb # 15    coordinates: [  0.501468970000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 16    coordinates: [  0.498531030000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 14  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.567824240000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.862533580000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.176143670000000,  0.872618420000000,  0.545789680000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.823856330000000,  0.872618420000000,  0.954210320000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.870721410000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.794483030000000,  0.877633470000000,  0.521149200000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.205516970000000,  0.877633470000000,  0.978850800000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.205516970000000,  0.122366530000000,  0.021149200000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.794483030000000,  0.122366530000000,  0.478850800000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.129278590000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.823856330000000,  0.127381580000000,  0.045789680000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.176143670000000,  0.127381580000000,  0.454210320000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.137466420000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.432175760000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.067824240000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.362533580000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 33    coordinates: [  0.676143670000000,  0.372618420000000,  0.545789680000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.323856330000000,  0.372618420000000,  0.954210320000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.370721410000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 36    coordinates: [  0.294483030000000,  0.377633470000000,  0.521149200000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 37    coordinates: [  0.705516970000000,  0.377633470000000,  0.978850800000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 38    coordinates: [  0.705516970000000,  0.622366530000000,  0.021149200000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 39    coordinates: [  0.294483030000000,  0.622366530000000,  0.478850800000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.629278590000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 41    coordinates: [  0.323856330000000,  0.627381580000000,  0.045789680000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 42    coordinates: [  0.676143670000000,  0.627381580000000,  0.454210320000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.637466420000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 44    coordinates: [  0.000000000000000,  0.932175760000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30supercell:  lattice:  - [    15.280009919999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.663319120000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.554136310000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.115787870000000,  0.769802650000000,  0.261173240000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.615787870000000,  0.769802650000000,  0.261173240000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 3    coordinates: [  0.384212130000000,  0.769802650000000,  0.238826760000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 4    coordinates: [  0.884212130000000,  0.769802650000000,  0.238826760000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 5    coordinates: [  0.232346085000000,  0.000000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 6    coordinates: [  0.732346085000000,  0.000000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 7    coordinates: [  0.267653915000000,  0.000000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 8    coordinates: [  0.767653915000000,  0.000000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 9    coordinates: [  0.384212130000000,  0.230197350000000,  0.761173240000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 10    coordinates: [  0.884212130000000,  0.230197350000000,  0.761173240000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 11    coordinates: [  0.115787870000000,  0.230197350000000,  0.738826760000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 12    coordinates: [  0.615787870000000,  0.230197350000000,  0.738826760000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 13    coordinates: [  0.365787870000000,  0.269802650000000,  0.261173240000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 14    coordinates: [  0.865787870000000,  0.269802650000000,  0.261173240000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 15    coordinates: [  0.134212130000000,  0.269802650000000,  0.238826760000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 16    coordinates: [  0.634212130000000,  0.269802650000000,  0.238826760000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 17    coordinates: [  0.482346085000000,  0.500000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 18    coordinates: [  0.982346085000000,  0.500000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 19    coordinates: [  0.017653915000000,  0.500000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 20    coordinates: [  0.517653915000000,  0.500000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 21    coordinates: [  0.134212130000000,  0.730197350000000,  0.761173240000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 22    coordinates: [  0.634212130000000,  0.730197350000000,  0.761173240000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 23    coordinates: [  0.365787870000000,  0.730197350000000,  0.738826760000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 24    coordinates: [  0.865787870000000,  0.730197350000000,  0.738826760000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Nb # 25    coordinates: [  0.000734485000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 26    coordinates: [  0.500734485000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 27    coordinates: [  0.499265515000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 28    coordinates: [  0.999265515000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 29    coordinates: [  0.250734485000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 30    coordinates: [  0.750734485000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 31    coordinates: [  0.249265515000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 32    coordinates: [  0.749265515000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 27  - symbol: O  # 33    coordinates: [  0.250000000000000,  0.567824240000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.750000000000000,  0.567824240000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.250000000000000,  0.862533580000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.750000000000000,  0.862533580000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.088071835000000,  0.872618420000000,  0.545789680000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.588071835000000,  0.872618420000000,  0.545789680000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.411928165000000,  0.872618420000000,  0.954210320000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.911928165000000,  0.872618420000000,  0.954210320000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.250000000000000,  0.870721410000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.750000000000000,  0.870721410000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.397241515000000,  0.877633470000000,  0.521149200000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.897241515000000,  0.877633470000000,  0.521149200000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.102758485000000,  0.877633470000000,  0.978850800000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.602758485000000,  0.877633470000000,  0.978850800000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.102758485000000,  0.122366530000000,  0.021149200000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.602758485000000,  0.122366530000000,  0.021149200000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.397241515000000,  0.122366530000000,  0.478850800000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.897241515000000,  0.122366530000000,  0.478850800000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.250000000000000,  0.129278590000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.750000000000000,  0.129278590000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.411928165000000,  0.127381580000000,  0.045789680000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.911928165000000,  0.127381580000000,  0.045789680000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.088071835000000,  0.127381580000000,  0.454210320000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.588071835000000,  0.127381580000000,  0.454210320000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.250000000000000,  0.137466420000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.750000000000000,  0.137466420000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.250000000000000,  0.432175760000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.750000000000000,  0.432175760000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 59  - 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