# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/40c54ec3-9418-423b-9ffc-7553ac090f72/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 La2Ti2O7 / P2_1 (4) / materials id 559768](https://mdr.nims.go.jp/datasets/16808735-f318-4ec6-a542-c815712aba6b)

## 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: "P2_1"  number: 4  Hall_symbol: "P 2yb"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.745162160000000,     0.000000000000000,    -0.000199530000000 ] # a  - [     0.000000000000000,     5.514841540000000,     0.000000000000000 ] # b  - [    -1.943465540000000,     0.000000000000000,    12.880668379999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.646972760000000,  0.651793140000000,  0.079084090000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.353027240000000,  0.151793140000000,  0.920915910000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.149650700000000,  0.704099150000000,  0.112365790000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.272920870000000,  0.738209360000000,  0.596554660000000 ]    mass: 138.905470  - symbol: La # 5    coordinates: [  0.779593820000000,  0.745277370000000,  0.616000660000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.850349300000000,  0.204099150000000,  0.887634210000000 ]    mass: 138.905470  - symbol: La # 7    coordinates: [  0.220406180000000,  0.245277370000000,  0.383999340000000 ]    mass: 138.905470  - symbol: La # 8    coordinates: [  0.727079130000000,  0.238209360000000,  0.403445340000000 ]    mass: 138.905470  - symbol: Ti # 9    coordinates: [  0.917697930000000,  0.204024380000000,  0.174397950000000 ]    mass: 47.867000  - symbol: Ti # 10    coordinates: [  0.531350530000000,  0.232979720000000,  0.618263430000000 ]    mass: 47.867000  - symbol: Ti # 11    coordinates: [  0.972649260000000,  0.734440220000000,  0.379845910000000 ]    mass: 47.867000  - symbol: Ti # 12    coordinates: [  0.423992790000000,  0.209139460000000,  0.178515930000000 ]    mass: 47.867000  - symbol: Ti # 13    coordinates: [  0.468649470000000,  0.732979720000000,  0.381736570000000 ]    mass: 47.867000  - symbol: Ti # 14    coordinates: [  0.027350740000000,  0.234440220000000,  0.620154090000000 ]    mass: 47.867000  - symbol: Ti # 15    coordinates: [  0.082302070000000,  0.704024380000000,  0.825602050000000 ]    mass: 47.867000  - symbol: Ti # 16    coordinates: [  0.576007210000000,  0.709139460000000,  0.821484070000000 ]    mass: 47.867000  - symbol: O  # 17    coordinates: [  0.376096850000000,  0.429180920000000,  0.069808400000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.623903150000000,  0.929180920000000,  0.930191600000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.674255350000000,  0.289833750000000,  0.196275550000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.471732230000000,  0.045137780000000,  0.314783560000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.095095610000000,  0.917484220000000,  0.939799210000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.227029110000000,  0.810684670000000,  0.407932510000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.391830170000000,  0.532279210000000,  0.273463480000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.415105980000000,  0.945304710000000,  0.091521640000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.025553980000000,  0.473814400000000,  0.480771220000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.974446020000000,  0.973814400000000,  0.519228780000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.881406950000000,  0.927229250000000,  0.104037410000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.528267770000000,  0.545137780000000,  0.685216440000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.827431380000000,  0.661084960000000,  0.807991950000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.465128380000000,  0.474234990000000,  0.482728860000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.937168350000000,  0.049961010000000,  0.316320680000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.772970890000000,  0.310684670000000,  0.592067490000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.608169830000000,  0.032279210000000,  0.726536520000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.118593050000000,  0.427229250000000,  0.895962590000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.276720030000000,  0.194091700000000,  0.607546760000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.005488560000000,  0.038615640000000,  0.729807500000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.534871620000000,  0.974234990000000,  0.517271140000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.172568620000000,  0.161084960000000,  0.192008050000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.062831650000000,  0.549961010000000,  0.683679320000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.584894020000000,  0.445304710000000,  0.908478360000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.904904390000000,  0.417484220000000,  0.060200790000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.723279970000000,  0.694091700000000,  0.392453240000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.325744650000000,  0.789833750000000,  0.803724450000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.994511440000000,  0.538615640000000,  0.270192500000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.129113357005473,     0.000000000000000,     0.019480926974525 ] # a*  - [     0.000000000000000,     0.181328872778455,     0.000000000000000 ] # b*  - [     0.000002000050569,     0.000000000000000,     0.077636024585656 ] # c*unit_cell:  lattice:  - [     7.745162160000000,     0.000000000000000,    -0.000199530000000 ] # a  - [     0.000000000000000,     5.514841540000000,     0.000000000000000 ] # b  - [    -1.943465540000000,     0.000000000000000,    12.880668379999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.646972760000000,  0.651793140000000,  0.079084090000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.353027240000000,  0.151793140000000,  0.920915910000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.149650700000000,  0.704099150000000,  0.112365790000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.272920870000000,  0.738209360000000,  0.596554660000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.779593820000000,  0.745277370000000,  0.616000660000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.850349300000000,  0.204099150000000,  0.887634210000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 7    coordinates: [  0.220406180000000,  0.245277370000000,  0.383999340000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.727079130000000,  0.238209360000000,  0.403445340000000 ]    mass: 138.905470    reduced_to: 8  - symbol: Ti # 9    coordinates: [  0.917697930000000,  0.204024380000000,  0.174397950000000 ]    mass: 47.867000    reduced_to: 9  - symbol: Ti # 10    coordinates: [  0.531350530000000,  0.232979720000000,  0.618263430000000 ]    mass: 47.867000    reduced_to: 10  - symbol: Ti # 11    coordinates: [  0.972649260000000,  0.734440220000000,  0.379845910000000 ]    mass: 47.867000    reduced_to: 11  - symbol: Ti # 12    coordinates: [  0.423992790000000,  0.209139460000000,  0.178515930000000 ]    mass: 47.867000    reduced_to: 12  - symbol: Ti # 13    coordinates: [  0.468649470000000,  0.732979720000000,  0.381736570000000 ]    mass: 47.867000    reduced_to: 13  - symbol: Ti # 14    coordinates: [  0.027350740000000,  0.234440220000000,  0.620154090000000 ]    mass: 47.867000    reduced_to: 14  - symbol: Ti # 15    coordinates: [  0.082302070000000,  0.704024380000000,  0.825602050000000 ]    mass: 47.867000    reduced_to: 15  - symbol: Ti # 16    coordinates: [  0.576007210000000,  0.709139460000000,  0.821484070000000 ]    mass: 47.867000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.376096850000000,  0.429180920000000,  0.069808400000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.623903150000000,  0.929180920000000,  0.930191600000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.674255350000000,  0.289833750000000,  0.196275550000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.471732230000000,  0.045137780000000,  0.314783560000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.095095610000000,  0.917484220000000,  0.939799210000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.227029110000000,  0.810684670000000,  0.407932510000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.391830170000000,  0.532279210000000,  0.273463480000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.415105980000000,  0.945304710000000,  0.091521640000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.025553980000000,  0.473814400000000,  0.480771220000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.974446020000000,  0.973814400000000,  0.519228780000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.881406950000000,  0.927229250000000,  0.104037410000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.528267770000000,  0.545137780000000,  0.685216440000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.827431380000000,  0.661084960000000,  0.807991950000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.465128380000000,  0.474234990000000,  0.482728860000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.937168350000000,  0.049961010000000,  0.316320680000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.772970890000000,  0.310684670000000,  0.592067490000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.608169830000000,  0.032279210000000,  0.726536520000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.118593050000000,  0.427229250000000,  0.895962590000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.276720030000000,  0.194091700000000,  0.607546760000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.005488560000000,  0.038615640000000,  0.729807500000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.534871620000000,  0.974234990000000,  0.517271140000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.172568620000000,  0.161084960000000,  0.192008050000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.062831650000000,  0.549961010000000,  0.683679320000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.584894020000000,  0.445304710000000,  0.908478360000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.904904390000000,  0.417484220000000,  0.060200790000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.723279970000000,  0.694091700000000,  0.392453240000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.325744650000000,  0.789833750000000,  0.803724450000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.994511440000000,  0.538615640000000,  0.270192500000000 ]    mass: 15.999400    reduced_to: 44supercell:  lattice:  - [     7.745162160000000,     0.000000000000000,    -0.000199530000000 ] # a  - [     0.000000000000000,    11.029683080000000,     0.000000000000000 ] # b  - [    -1.943465540000000,     0.000000000000000,    12.880668379999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.646972760000000,  0.325896570000000,  0.079084090000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.646972760000000,  0.825896570000000,  0.079084090000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 3    coordinates: [  0.353027240000000,  0.075896570000000,  0.920915910000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.353027240000000,  0.575896570000000,  0.920915910000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 5    coordinates: [  0.149650700000000,  0.352049575000000,  0.112365790000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.149650700000000,  0.852049575000000,  0.112365790000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 7    coordinates: [  0.272920870000000,  0.369104680000000,  0.596554660000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.272920870000000,  0.869104680000000,  0.596554660000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 9    coordinates: [  0.779593820000000,  0.372638685000000,  0.616000660000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 10    coordinates: [  0.779593820000000,  0.872638685000000,  0.616000660000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 11    coordinates: [  0.850349300000000,  0.102049575000000,  0.887634210000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 12    coordinates: [  0.850349300000000,  0.602049575000000,  0.887634210000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 13    coordinates: [  0.220406180000000,  0.122638685000000,  0.383999340000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 14    coordinates: [  0.220406180000000,  0.622638685000000,  0.383999340000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 15    coordinates: [  0.727079130000000,  0.119104680000000,  0.403445340000000 ]    mass: 138.905470    reduced_to: 15  - symbol: La # 16    coordinates: [  0.727079130000000,  0.619104680000000,  0.403445340000000 ]    mass: 138.905470    reduced_to: 15  - symbol: Ti # 17    coordinates: [  0.917697930000000,  0.102012190000000,  0.174397950000000 ]    mass: 47.867000    reduced_to: 17  - symbol: Ti # 18    coordinates: [  0.917697930000000,  0.602012190000000,  0.174397950000000 ]    mass: 47.867000    reduced_to: 17  - symbol: Ti # 19    coordinates: [  0.531350530000000,  0.116489860000000,  0.618263430000000 ]    mass: 47.867000    reduced_to: 19  - symbol: Ti # 20    coordinates: [  0.531350530000000,  0.616489860000000,  0.618263430000000 ]    mass: 47.867000    reduced_to: 19  - symbol: Ti # 21    coordinates: [  0.972649260000000,  0.367220110000000,  0.379845910000000 ]    mass: 47.867000    reduced_to: 21  - symbol: Ti # 22    coordinates: [  0.972649260000000,  0.867220110000000,  0.379845910000000 ]    mass: 47.867000    reduced_to: 21  - symbol: Ti # 23    coordinates: [  0.423992790000000,  0.104569730000000,  0.178515930000000 ]    mass: 47.867000    reduced_to: 23  - symbol: Ti # 24    coordinates: [  0.423992790000000,  0.604569730000000,  0.178515930000000 ]    mass: 47.867000    reduced_to: 23  - symbol: Ti # 25    coordinates: [  0.468649470000000,  0.366489860000000,  0.381736570000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 26    coordinates: [  0.468649470000000,  0.866489860000000,  0.381736570000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 27    coordinates: [  0.027350740000000,  0.117220110000000,  0.620154090000000 ]    mass: 47.867000    reduced_to: 27  - symbol: Ti # 28    coordinates: [  0.027350740000000,  0.617220110000000,  0.620154090000000 ]    mass: 47.867000    reduced_to: 27  - symbol: Ti # 29    coordinates: [  0.082302070000000,  0.352012190000000,  0.825602050000000 ]    mass: 47.867000    reduced_to: 29  - symbol: Ti # 30    coordinates: [  0.082302070000000,  0.852012190000000,  0.825602050000000 ]    mass: 47.867000    reduced_to: 29  - symbol: Ti # 31    coordinates: [  0.576007210000000,  0.354569730000000,  0.821484070000000 ]    mass: 47.867000    reduced_to: 31  - symbol: Ti # 32    coordinates: [  0.576007210000000,  0.854569730000000,  0.821484070000000 ]    mass: 47.867000    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.376096850000000,  0.214590460000000,  0.069808400000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.376096850000000,  0.714590460000000,  0.069808400000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.623903150000000,  0.464590460000000,  0.930191600000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.623903150000000,  0.964590460000000,  0.930191600000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.674255350000000,  0.144916875000000,  0.196275550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.674255350000000,  0.644916875000000,  0.196275550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.471732230000000,  0.022568890000000,  0.314783560000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.471732230000000,  0.522568890000000,  0.314783560000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.095095610000000,  0.458742110000000,  0.939799210000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.095095610000000,  0.958742110000000,  0.939799210000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.227029110000000,  0.405342335000000,  0.407932510000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.227029110000000,  0.905342335000000,  0.407932510000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.391830170000000,  0.266139605000000,  0.273463480000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.391830170000000,  0.766139605000000,  0.273463480000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.415105980000000,  0.472652355000000,  0.091521640000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.415105980000000,  0.972652355000000,  0.091521640000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.025553980000000,  0.236907200000000,  0.480771220000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.025553980000000,  0.736907200000000,  0.480771220000000 ]    mass: 15.999400    reduced_to: 49  - 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