# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d2639825-2dc2-4bc6-ba86-d193fda57be9/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 / Cmcm (63) / materials id 755901](https://mdr.nims.go.jp/datasets/d58b51b9-0a69-4b2d-9ed5-6be23bb974cf)

## 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: "Cmcm"  number: 63  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:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.377495320000000,    -3.678263405000000,     0.000000000000000 ] # a  - [     5.377495320000000,     3.678263405000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.578916740000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.978042360000000,  0.570658600000000,  0.250000000000000 ]    mass: 150.360000  - symbol: Sm # 2    coordinates: [  0.570658600000000,  0.978042360000000,  0.750000000000000 ]    mass: 150.360000  - symbol: Sm # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 150.360000  - symbol: Sm # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 150.360000  - symbol: Sm # 5    coordinates: [  0.021957640000000,  0.429341400000000,  0.750000000000000 ]    mass: 150.360000  - symbol: Sm # 6    coordinates: [  0.429341400000000,  0.021957640000000,  0.250000000000000 ]    mass: 150.360000  - symbol: Nb # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380  - symbol: O  # 9    coordinates: [  0.607326420000000,  0.654678700000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.654678700000000,  0.607326420000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.063259020000000,  0.679540200000000,  0.537577640000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.679540200000000,  0.063259020000000,  0.037577640000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.679540200000000,  0.063259020000000,  0.462422360000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.063259020000000,  0.679540200000000,  0.962422360000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.919585660000000,  0.080414340000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.080414340000000,  0.919585660000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.320459800000000,  0.936740980000000,  0.537577640000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.320459800000000,  0.936740980000000,  0.962422360000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.936740980000000,  0.320459800000000,  0.037577640000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.936740980000000,  0.320459800000000,  0.462422360000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.345321300000000,  0.392673580000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.392673580000000,  0.345321300000000,  0.750000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.092980090217912,    -0.135933712447111,     0.000000000000000 ] # a*  - [     0.092980090217912,     0.135933712447111,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.131944977667085 ] # c*unit_cell:  lattice:  - [    10.754990640000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.356526810000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.578916740000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.274350480000000,  0.296308120000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.274350480000000,  0.703691880000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Sm # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Sm # 5    coordinates: [  0.725649520000000,  0.703691880000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 6    coordinates: [  0.725649520000000,  0.296308120000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 6  - symbol: Sm # 7    coordinates: [  0.774350480000000,  0.796308120000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 8    coordinates: [  0.774350480000000,  0.203691880000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Sm # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Sm # 11    coordinates: [  0.225649520000000,  0.203691880000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 12    coordinates: [  0.225649520000000,  0.796308120000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 6  - symbol: Nb # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 14  - symbol: Nb # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 14  - symbol: O  # 17    coordinates: [  0.131002560000000,  0.523676140000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.131002560000000,  0.476323860000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.371399610000000,  0.308140590000000,  0.537577640000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.371399610000000,  0.691859410000000,  0.037577640000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.371399610000000,  0.691859410000000,  0.462422360000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.371399610000000,  0.308140590000000,  0.962422360000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.580414340000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.419585660000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.628600390000000,  0.308140590000000,  0.537577640000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.628600390000000,  0.308140590000000,  0.962422360000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.628600390000000,  0.691859410000000,  0.037577640000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.628600390000000,  0.691859410000000,  0.462422360000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.868997440000000,  0.523676140000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.868997440000000,  0.476323860000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.631002560000000,  0.023676140000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 32    coordinates: [  0.631002560000000,  0.976323860000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 33    coordinates: [  0.871399610000000,  0.808140590000000,  0.537577640000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.871399610000000,  0.191859410000000,  0.037577640000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 35    coordinates: [  0.871399610000000,  0.191859410000000,  0.462422360000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 36    coordinates: [  0.871399610000000,  0.808140590000000,  0.962422360000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.080414340000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.919585660000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 39    coordinates: [  0.128600390000000,  0.808140590000000,  0.537577640000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.128600390000000,  0.808140590000000,  0.962422360000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 41    coordinates: [  0.128600390000000,  0.191859410000000,  0.037577640000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 42    coordinates: [  0.128600390000000,  0.191859410000000,  0.462422360000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 43    coordinates: [  0.368997440000000,  0.023676140000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 44    coordinates: [  0.368997440000000,  0.976323860000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 30supercell:  lattice:  - [    10.754990640000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.713053620000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.578916740000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.274350480000000,  0.148154060000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.274350480000000,  0.648154060000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 3    coordinates: [  0.274350480000000,  0.351845940000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 4    coordinates: [  0.274350480000000,  0.851845940000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 9    coordinates: [  0.725649520000000,  0.351845940000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 10    coordinates: [  0.725649520000000,  0.851845940000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 11    coordinates: [  0.725649520000000,  0.148154060000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 12    coordinates: [  0.725649520000000,  0.648154060000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 13    coordinates: [  0.774350480000000,  0.398154060000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 14    coordinates: [  0.774350480000000,  0.898154060000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 15    coordinates: [  0.774350480000000,  0.101845940000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 16    coordinates: [  0.774350480000000,  0.601845940000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 17    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 18    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 19    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 20    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 21    coordinates: [  0.225649520000000,  0.101845940000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 22    coordinates: [  0.225649520000000,  0.601845940000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 23    coordinates: [  0.225649520000000,  0.398154060000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 24    coordinates: [  0.225649520000000,  0.898154060000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Nb # 25    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 26    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 27    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 28    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 27  - symbol: O  # 33    coordinates: [  0.131002560000000,  0.261838070000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.131002560000000,  0.761838070000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.131002560000000,  0.238161930000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.131002560000000,  0.738161930000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.371399610000000,  0.154070295000000,  0.537577640000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.371399610000000,  0.654070295000000,  0.537577640000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.371399610000000,  0.345929705000000,  0.037577640000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.371399610000000,  0.845929705000000,  0.037577640000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.371399610000000,  0.345929705000000,  0.462422360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.371399610000000,  0.845929705000000,  0.462422360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.371399610000000,  0.154070295000000,  0.962422360000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.371399610000000,  0.654070295000000,  0.962422360000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.500000000000000,  0.290207170000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.500000000000000,  0.790207170000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.500000000000000,  0.209792830000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.709792830000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.628600390000000,  0.154070295000000,  0.537577640000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.628600390000000,  0.654070295000000,  0.537577640000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.628600390000000,  0.154070295000000,  0.962422360000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.628600390000000,  0.654070295000000,  0.962422360000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.628600390000000,  0.345929705000000,  0.037577640000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.628600390000000,  0.845929705000000,  0.037577640000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.628600390000000,  0.345929705000000,  0.462422360000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.628600390000000,  0.845929705000000,  0.462422360000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.868997440000000,  0.261838070000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.868997440000000,  0.761838070000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.868997440000000,  0.238161930000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.868997440000000,  0.738161930000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 59  - 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