# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d9a4f9ad-f623-43b1-ada8-7012d76f0208/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 Sm3TaO7 / C222_1 (20) / materials id 752686](https://mdr.nims.go.jp/datasets/78fd8391-2953-47fc-9abf-45f33461521e)

## 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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.809882285000000,    -5.327083630000000,     0.000000000000000 ] # a  - [     3.809882285000000,     5.327083630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.537746850000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.462844750000000,  0.001286890000000,  0.259493680000000 ]    mass: 150.360000  - symbol: Sm # 2    coordinates: [  0.998713110000000,  0.537155250000000,  0.240506320000000 ]    mass: 150.360000  - symbol: Sm # 3    coordinates: [  0.466968430000000,  0.466968430000000,  0.000000000000000 ]    mass: 150.360000  - symbol: Sm # 4    coordinates: [  0.533031570000000,  0.533031570000000,  0.500000000000000 ]    mass: 150.360000  - symbol: Sm # 5    coordinates: [  0.537155250000000,  0.998713110000000,  0.759493680000000 ]    mass: 150.360000  - symbol: Sm # 6    coordinates: [  0.001286890000000,  0.462844750000000,  0.740506320000000 ]    mass: 150.360000  - symbol: Ta # 7    coordinates: [  0.001032440000000,  0.001032440000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 8    coordinates: [  0.998967560000000,  0.998967560000000,  0.000000000000000 ]    mass: 180.947880  - symbol: O  # 9    coordinates: [  0.936142520000000,  0.063857480000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.637211560000000,  0.362788440000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.304205000000000,  0.049679940000000,  0.542492880000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.950320060000000,  0.695795000000000,  0.957507120000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.629312150000000,  0.370687850000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.918696970000000,  0.675381490000000,  0.522681470000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.324618510000000,  0.081303030000000,  0.977318530000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.081303030000000,  0.324618510000000,  0.022681470000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.675381490000000,  0.918696970000000,  0.477318530000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.370687850000000,  0.629312150000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.695795000000000,  0.950320060000000,  0.042492880000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.049679940000000,  0.304205000000000,  0.457507120000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.362788440000000,  0.637211560000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.063857480000000,  0.936142520000000,  0.250000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.131237650561689,    -0.093859986951247,     0.000000000000000 ] # a*  - [     0.131237650561689,     0.093859986951247,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.132665638671588 ] # c*unit_cell:  lattice:  - [     7.619764570000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.654167259999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.537746850000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.232065820000000,  0.769221070000000,  0.259493680000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.767934180000000,  0.769221070000000,  0.240506320000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Sm # 3    coordinates: [  0.466968430000000,  0.000000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 4    coordinates: [  0.533031570000000,  0.000000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Sm # 5    coordinates: [  0.767934180000000,  0.230778930000000,  0.759493680000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 6    coordinates: [  0.232065820000000,  0.230778930000000,  0.740506320000000 ]    mass: 150.360000    reduced_to: 6  - symbol: Sm # 7    coordinates: [  0.732065820000000,  0.269221070000000,  0.259493680000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 8    coordinates: [  0.267934180000000,  0.269221070000000,  0.240506320000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Sm # 9    coordinates: [  0.966968430000000,  0.500000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 10    coordinates: [  0.033031570000000,  0.500000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Sm # 11    coordinates: [  0.267934180000000,  0.730778930000000,  0.759493680000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 12    coordinates: [  0.732065820000000,  0.730778930000000,  0.740506320000000 ]    mass: 150.360000    reduced_to: 6  - symbol: Ta # 13    coordinates: [  0.001032440000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.998967560000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Ta # 15    coordinates: [  0.501032440000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 16    coordinates: [  0.498967560000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 14  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.563857480000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.862788440000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.176942470000000,  0.872737470000000,  0.542492880000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.823057530000000,  0.872737470000000,  0.957507120000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.870687850000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.797039230000000,  0.878342260000000,  0.522681470000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.202960770000000,  0.878342260000000,  0.977318530000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.202960770000000,  0.121657740000000,  0.022681470000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.797039230000000,  0.121657740000000,  0.477318530000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.129312150000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.823057530000000,  0.127262530000000,  0.042492880000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.176942470000000,  0.127262530000000,  0.457507120000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.137211560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.436142520000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.063857480000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.362788440000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 33    coordinates: [  0.676942470000000,  0.372737470000000,  0.542492880000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.323057530000000,  0.372737470000000,  0.957507120000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.370687850000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 36    coordinates: [  0.297039230000000,  0.378342260000000,  0.522681470000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 37    coordinates: [  0.702960770000000,  0.378342260000000,  0.977318530000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 38    coordinates: [  0.702960770000000,  0.621657740000000,  0.022681470000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 39    coordinates: [  0.297039230000000,  0.621657740000000,  0.477318530000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.629312150000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 41    coordinates: [  0.323057530000000,  0.627262530000000,  0.042492880000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 42    coordinates: [  0.676942470000000,  0.627262530000000,  0.457507120000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.637211560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 44    coordinates: [  0.000000000000000,  0.936142520000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30supercell:  lattice:  - [     7.619764570000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.654167259999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.075493700000001 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.232065820000000,  0.769221070000000,  0.129746840000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.232065820000000,  0.769221070000000,  0.629746840000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 3    coordinates: [  0.767934180000000,  0.769221070000000,  0.120253160000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 4    coordinates: [  0.767934180000000,  0.769221070000000,  0.620253160000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 5    coordinates: [  0.466968430000000,  0.000000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 6    coordinates: [  0.466968430000000,  0.000000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 7    coordinates: [  0.533031570000000,  0.000000000000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 8    coordinates: [  0.533031570000000,  0.000000000000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 9    coordinates: [  0.767934180000000,  0.230778930000000,  0.379746840000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 10    coordinates: [  0.767934180000000,  0.230778930000000,  0.879746840000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 11    coordinates: [  0.232065820000000,  0.230778930000000,  0.370253160000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 12    coordinates: [  0.232065820000000,  0.230778930000000,  0.870253160000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 13    coordinates: [  0.732065820000000,  0.269221070000000,  0.129746840000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 14    coordinates: [  0.732065820000000,  0.269221070000000,  0.629746840000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 15    coordinates: [  0.267934180000000,  0.269221070000000,  0.120253160000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 16    coordinates: [  0.267934180000000,  0.269221070000000,  0.620253160000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 17    coordinates: [  0.966968430000000,  0.500000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 18    coordinates: [  0.966968430000000,  0.500000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 19    coordinates: [  0.033031570000000,  0.500000000000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 20    coordinates: [  0.033031570000000,  0.500000000000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 21    coordinates: [  0.267934180000000,  0.730778930000000,  0.379746840000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 22    coordinates: [  0.267934180000000,  0.730778930000000,  0.879746840000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 23    coordinates: [  0.732065820000000,  0.730778930000000,  0.370253160000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 24    coordinates: [  0.732065820000000,  0.730778930000000,  0.870253160000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Ta # 25    coordinates: [  0.001032440000000,  0.000000000000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 26    coordinates: [  0.001032440000000,  0.000000000000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 27    coordinates: [  0.998967560000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 28    coordinates: [  0.998967560000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 29    coordinates: [  0.501032440000000,  0.500000000000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 30    coordinates: [  0.501032440000000,  0.500000000000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 31    coordinates: [  0.498967560000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 32    coordinates: [  0.498967560000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: O  # 33    coordinates: [  0.500000000000000,  0.563857480000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.563857480000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.862788440000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.862788440000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.176942470000000,  0.872737470000000,  0.271246440000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.176942470000000,  0.872737470000000,  0.771246440000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.823057530000000,  0.872737470000000,  0.478753560000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.823057530000000,  0.872737470000000,  0.978753560000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.870687850000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.870687850000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.797039230000000,  0.878342260000000,  0.261340735000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.797039230000000,  0.878342260000000,  0.761340735000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.202960770000000,  0.878342260000000,  0.488659265000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.202960770000000,  0.878342260000000,  0.988659265000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.202960770000000,  0.121657740000000,  0.011340735000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.202960770000000,  0.121657740000000,  0.511340735000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.797039230000000,  0.121657740000000,  0.238659265000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.797039230000000,  0.121657740000000,  0.738659265000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.500000000000000,  0.129312150000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.129312150000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.823057530000000,  0.127262530000000,  0.021246440000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.823057530000000,  0.127262530000000,  0.521246440000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.176942470000000,  0.127262530000000,  0.228753560000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.176942470000000,  0.127262530000000,  0.728753560000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.500000000000000,  0.137211560000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.500000000000000,  0.137211560000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.436142520000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.500000000000000,  0.436142520000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 59  - 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