# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/38e94a72-5df8-4aa0-9bb8-e2638ad08ed6/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 YTmO3 / C2 (5) / materials id 766256](https://mdr.nims.go.jp/datasets/c43d9dab-790b-4347-9f2d-c855bfcd6ecd)

## 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: "C2"  number: 5  Hall_symbol: "C 2y"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,   1 ]primitive_cell:  lattice:  - [     7.386257215000000,    -5.223327465000000,    -0.000516335000000 ] # a  - [     7.386257215000000,     5.223327465000000,    -0.000516335000000 ] # b  - [    -7.386014930000000,     0.000000000000000,     7.385643530000000 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.499679020000000,  0.999682620000000,  0.750451340000000 ]    mass: 88.905850  - symbol: Y  # 2    coordinates: [  0.750520300000000,  0.750037620000000,  0.468379280000000 ]    mass: 88.905850  - symbol: Y  # 3    coordinates: [  0.249962380000000,  0.249479700000000,  0.531620720000000 ]    mass: 88.905850  - symbol: Y  # 4    coordinates: [  0.467150120000000,  0.532849880000000,  0.000000000000000 ]    mass: 88.905850  - symbol: Y  # 5    coordinates: [  0.968270910000000,  0.031729090000000,  0.000000000000000 ]    mass: 88.905850  - symbol: Y  # 6    coordinates: [  0.502389220000000,  0.001226060000000,  0.250196910000000 ]    mass: 88.905850  - symbol: Y  # 7    coordinates: [  0.000317380000000,  0.500320980000000,  0.249548660000000 ]    mass: 88.905850  - symbol: Y  # 8    coordinates: [  0.998773940000000,  0.497610780000000,  0.749803090000000 ]    mass: 88.905850  - symbol: Tm # 9    coordinates: [  0.718055720000000,  0.217766580000000,  0.717139670000000 ]    mass: 168.934210  - symbol: Tm # 10    coordinates: [  0.216463280000000,  0.716158340000000,  0.217114060000000 ]    mass: 168.934210  - symbol: Tm # 11    coordinates: [  0.782233420000000,  0.281944280000000,  0.282860330000000 ]    mass: 168.934210  - symbol: Tm # 12    coordinates: [  0.532494740000000,  0.467505260000000,  0.500000000000000 ]    mass: 168.934210  - symbol: Tm # 13    coordinates: [  0.033506050000000,  0.966493950000000,  0.500000000000000 ]    mass: 168.934210  - symbol: Tm # 14    coordinates: [  0.250464510000000,  0.250041230000000,  0.032850460000000 ]    mass: 168.934210  - symbol: Tm # 15    coordinates: [  0.749958770000000,  0.749535490000000,  0.967149540000000 ]    mass: 168.934210  - symbol: Tm # 16    coordinates: [  0.283841660000000,  0.783536720000000,  0.782885940000000 ]    mass: 168.934210  - symbol: O  # 17    coordinates: [  0.729286740000000,  0.486401220000000,  0.208373710000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.513598780000000,  0.270713260000000,  0.791626290000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.258318790000000,  0.043312670000000,  0.781191240000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.459934230000000,  0.241565330000000,  0.479318890000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.040189740000000,  0.260805560000000,  0.280568140000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.239347140000000,  0.456615180000000,  0.979868740000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.774109330000000,  0.013720530000000,  0.492838070000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.986279470000000,  0.225890670000000,  0.507161930000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.969994650000000,  0.271704250000000,  0.976611650000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.226626650000000,  0.533957730000000,  0.738371760000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.728295750000000,  0.030005350000000,  0.023388350000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.466042270000000,  0.773373350000000,  0.261628240000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.530478480000000,  0.231699060000000,  0.238350510000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.768300940000000,  0.469521520000000,  0.761649490000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.034354910000000,  0.730195710000000,  0.522620480000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.269804290000000,  0.965645090000000,  0.477379520000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.011310890000000,  0.769431470000000,  0.991479460000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.230568530000000,  0.988689110000000,  0.008520540000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.956687330000000,  0.741681210000000,  0.218808760000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.758434670000000,  0.540065770000000,  0.520681110000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.739194440000000,  0.959810260000000,  0.719431860000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.543384820000000,  0.760652860000000,  0.020131260000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.272837150000000,  0.511461390000000,  0.292748680000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.488538610000000,  0.727162850000000,  0.707251320000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.067698015660382,    -0.095724421520641,     0.067701419973482 ] # a*  - [     0.067698015660382,     0.095724421520641,     0.067701419973482 ] # b*  - [     0.000009465621993,     0.000000000000000,     0.135407281594779 ] # c*unit_cell:  lattice:  - [    14.772514429999999,     0.000000000000000,    -0.001032670000000 ] # a  - [     0.000000000000000,    10.446654929999999,     0.000000000000000 ] # b  - [    -7.386014930000000,     0.000000000000000,     7.385643530000000 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.249680820000000,  0.750001800000000,  0.750451340000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.750278960000000,  0.999758660000000,  0.468379280000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 3    coordinates: [  0.249721040000000,  0.999758660000000,  0.531620720000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 4    coordinates: [  0.500000000000000,  0.032849880000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 5    coordinates: [  0.000000000000000,  0.031729090000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.751807640000000,  0.249418420000000,  0.250196910000000 ]    mass: 88.905850    reduced_to: 6  - symbol: Y  # 7    coordinates: [  0.250319180000000,  0.250001800000000,  0.249548660000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 8    coordinates: [  0.248192360000000,  0.249418420000000,  0.749803090000000 ]    mass: 88.905850    reduced_to: 8  - symbol: Y  # 9    coordinates: [  0.749680820000000,  0.250001800000000,  0.750451340000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 10    coordinates: [  0.250278960000000,  0.499758660000000,  0.468379280000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 11    coordinates: [  0.749721040000000,  0.499758660000000,  0.531620720000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 12    coordinates: [  0.000000000000000,  0.532849880000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 13    coordinates: [  0.500000000000000,  0.531729090000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 14    coordinates: [  0.251807640000000,  0.749418420000000,  0.250196910000000 ]    mass: 88.905850    reduced_to: 6  - symbol: Y  # 15    coordinates: [  0.750319180000000,  0.750001800000000,  0.249548660000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 16    coordinates: [  0.748192360000000,  0.749418420000000,  0.749803090000000 ]    mass: 88.905850    reduced_to: 8  - symbol: Tm # 17    coordinates: [  0.467911150000000,  0.749855430000000,  0.717139670000000 ]    mass: 168.934210    reduced_to: 17  - symbol: Tm # 18    coordinates: [  0.466310810000000,  0.249847530000000,  0.217114060000000 ]    mass: 168.934210    reduced_to: 18  - symbol: Tm # 19    coordinates: [  0.032088850000000,  0.249855430000000,  0.282860330000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 20    coordinates: [  0.000000000000000,  0.467505260000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 20  - symbol: Tm # 21    coordinates: [  0.500000000000000,  0.466493950000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 21  - symbol: Tm # 22    coordinates: [  0.750252870000000,  0.499788360000000,  0.032850460000000 ]    mass: 168.934210    reduced_to: 22  - symbol: Tm # 23    coordinates: [  0.249747130000000,  0.499788360000000,  0.967149540000000 ]    mass: 168.934210    reduced_to: 23  - symbol: Tm # 24    coordinates: [  0.033689190000000,  0.749847530000000,  0.782885940000000 ]    mass: 168.934210    reduced_to: 24  - symbol: Tm # 25    coordinates: [  0.967911150000000,  0.249855430000000,  0.717139670000000 ]    mass: 168.934210    reduced_to: 17  - symbol: Tm # 26    coordinates: [  0.966310810000000,  0.749847530000000,  0.217114060000000 ]    mass: 168.934210    reduced_to: 18  - symbol: Tm # 27    coordinates: [  0.532088850000000,  0.749855430000000,  0.282860330000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 28    coordinates: [  0.500000000000000,  0.967505260000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 20  - symbol: Tm # 29    coordinates: [  0.000000000000000,  0.966493950000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 21  - symbol: Tm # 30    coordinates: [  0.250252870000000,  0.999788360000000,  0.032850460000000 ]    mass: 168.934210    reduced_to: 22  - symbol: Tm # 31    coordinates: [  0.749747130000000,  0.999788360000000,  0.967149540000000 ]    mass: 168.934210    reduced_to: 23  - symbol: Tm # 32    coordinates: [  0.533689190000000,  0.249847530000000,  0.782885940000000 ]    mass: 168.934210    reduced_to: 24  - symbol: O  # 33    coordinates: [  0.607843980000000,  0.878557240000000,  0.208373710000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.392156020000000,  0.878557240000000,  0.791626290000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.150815730000000,  0.892496940000000,  0.781191240000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.350749780000000,  0.890815550000000,  0.479318890000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.150497650000000,  0.110307910000000,  0.280568140000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.347981160000000,  0.108634020000000,  0.979868740000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.893914930000000,  0.119805600000000,  0.492838070000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.106085070000000,  0.119805600000000,  0.507161930000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.120849450000000,  0.150854800000000,  0.976611650000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.380292190000000,  0.153665540000000,  0.738371760000000 ]    mass: 15.999400    reduced_to: 42  - 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symbol: O  # 67    coordinates: [  0.379150550000000,  0.650854800000000,  0.023388350000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.119707810000000,  0.653665540000000,  0.261628240000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.381088770000000,  0.850610290000000,  0.238350510000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.618911230000000,  0.850610290000000,  0.761649490000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.882275310000000,  0.847920400000000,  0.522620480000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.117724690000000,  0.847920400000000,  0.477379520000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.890371180000000,  0.879060290000000,  0.991479460000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.109628820000000,  0.879060290000000,  0.008520540000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.849184270000000,  0.892496940000000,  0.218808760000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.649250220000000,  0.890815550000000,  0.520681110000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.849502350000000,  0.110307910000000,  0.719431860000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.652018840000000,  0.108634020000000,  0.020131260000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.392149270000000,  0.119312120000000,  0.292748680000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.607850730000000,  0.119312120000000,  0.707251320000000 ]    mass: 15.999400    reduced_to: 56supercell:  lattice:  - [    14.772514429999999,     0.000000000000000,    -0.001032670000000 ] # a  - [     0.000000000000000,    10.446654929999999,     0.000000000000000 ] # b  - [    -7.386014930000000,     0.000000000000000,     7.385643530000000 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.249680820000000,  0.750001800000000,  0.750451340000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.750278960000000,  0.999758660000000,  0.468379280000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 3    coordinates: [  0.249721040000000,  0.999758660000000,  0.531620720000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 4    coordinates: [  0.500000000000000,  0.032849880000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 5    coordinates: [  0.000000000000000,  0.031729090000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.751807640000000,  0.249418420000000,  0.250196910000000 ]    mass: 88.905850    reduced_to: 6  - symbol: Y  # 7    coordinates: [  0.250319180000000,  0.250001800000000,  0.249548660000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 8    coordinates: [  0.248192360000000,  0.249418420000000,  0.749803090000000 ]    mass: 88.905850    reduced_to: 8  - 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