# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5934590e-4768-4b16-8217-c75ffbb6f2b4/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 Sr2UO5 / P2_1/c (14) / materials id 18471](https://mdr.nims.go.jp/datasets/257a0a4b-a655-45b9-9584-9cee86fc1d8e)

## 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/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.036427800000000,     0.000000000000000,     0.008018870000000 ] # a  - [     0.000000000000000,     5.653340420000000,     0.000000000000000 ] # b  - [    -3.743942240000000,     0.000000000000000,    11.260738350000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.749549380000000,  0.347046230000000,  0.001762710000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.250450620000000,  0.847046230000000,  0.498237290000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.250450620000000,  0.652953770000000,  0.998237290000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.749549380000000,  0.152953770000000,  0.501762710000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.980055050000000,  0.239344630000000,  0.878453790000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.019944950000000,  0.739344630000000,  0.621546210000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.019944950000000,  0.760655370000000,  0.121546210000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.980055050000000,  0.260655370000000,  0.378453790000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.394413870000000,  0.198483370000000,  0.926473450000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.605586130000000,  0.698483370000000,  0.573526550000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.605586130000000,  0.801516630000000,  0.073526550000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.394413870000000,  0.301516630000000,  0.426473450000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.554354330000000,  0.331435450000000,  0.165137690000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.445645670000000,  0.831435450000000,  0.334862310000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.445645670000000,  0.668564550000000,  0.834862310000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.554354330000000,  0.168564550000000,  0.665137690000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.108227550000000,  0.289951030000000,  0.142315510000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.891772450000000,  0.789951030000000,  0.357684490000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.891772450000000,  0.710048970000000,  0.857684490000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.108227550000000,  0.210048970000000,  0.642315510000000 ]    mass: 15.999400  - symbol: Sr # 21    coordinates: [  0.844141480000000,  0.068742770000000,  0.181703270000000 ]    mass: 87.620000  - symbol: Sr # 22    coordinates: [  0.155858520000000,  0.568742770000000,  0.318296730000000 ]    mass: 87.620000  - symbol: Sr # 23    coordinates: [  0.155858520000000,  0.931257230000000,  0.818296730000000 ]    mass: 87.620000  - symbol: Sr # 24    coordinates: [  0.844141480000000,  0.431257230000000,  0.681703270000000 ]    mass: 87.620000  - symbol: Sr # 25    coordinates: [  0.660645660000000,  0.500609730000000,  0.362792400000000 ]    mass: 87.620000  - symbol: Sr # 26    coordinates: [  0.339354340000000,  0.000609730000000,  0.137207600000000 ]    mass: 87.620000  - symbol: Sr # 27    coordinates: [  0.339354340000000,  0.499390270000000,  0.637207600000000 ]    mass: 87.620000  - symbol: Sr # 28    coordinates: [  0.660645660000000,  0.999390270000000,  0.862792400000000 ]    mass: 87.620000  - symbol: U  # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 238.028910  - symbol: U  # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910  - symbol: U  # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 238.028910  - symbol: U  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910  reciprocal_lattice: # without 2pi  - [     0.124392128415820,     0.000000000000000,     0.041357585037885 ] # a*  - [     0.000000000000000,     0.176886570718839,     0.000000000000000 ] # b*  - [    -0.000088580719646,     0.000000000000000,     0.088774672479808 ] # c*unit_cell:  lattice:  - [     8.036427800000000,     0.000000000000000,     0.008018870000000 ] # a  - [     0.000000000000000,     5.653340420000000,     0.000000000000000 ] # b  - [    -3.743942240000000,     0.000000000000000,    11.260738350000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.749549380000000,  0.347046230000000,  0.001762710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.250450620000000,  0.847046230000000,  0.498237290000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.250450620000000,  0.652953770000000,  0.998237290000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.749549380000000,  0.152953770000000,  0.501762710000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.980055050000000,  0.239344630000000,  0.878453790000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.019944950000000,  0.739344630000000,  0.621546210000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.019944950000000,  0.760655370000000,  0.121546210000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.980055050000000,  0.260655370000000,  0.378453790000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.394413870000000,  0.198483370000000,  0.926473450000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.605586130000000,  0.698483370000000,  0.573526550000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.605586130000000,  0.801516630000000,  0.073526550000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.394413870000000,  0.301516630000000,  0.426473450000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.554354330000000,  0.331435450000000,  0.165137690000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.445645670000000,  0.831435450000000,  0.334862310000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.445645670000000,  0.668564550000000,  0.834862310000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.554354330000000,  0.168564550000000,  0.665137690000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.108227550000000,  0.289951030000000,  0.142315510000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.891772450000000,  0.789951030000000,  0.357684490000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.891772450000000,  0.710048970000000,  0.857684490000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.108227550000000,  0.210048970000000,  0.642315510000000 ]    mass: 15.999400    reduced_to: 20  - symbol: Sr # 21    coordinates: [  0.844141480000000,  0.068742770000000,  0.181703270000000 ]    mass: 87.620000    reduced_to: 21  - symbol: Sr # 22    coordinates: [  0.155858520000000,  0.568742770000000,  0.318296730000000 ]    mass: 87.620000    reduced_to: 22  - symbol: Sr # 23    coordinates: [  0.155858520000000,  0.931257230000000,  0.818296730000000 ]    mass: 87.620000    reduced_to: 23  - symbol: Sr # 24    coordinates: [  0.844141480000000,  0.431257230000000,  0.681703270000000 ]    mass: 87.620000    reduced_to: 24  - symbol: Sr # 25    coordinates: [  0.660645660000000,  0.500609730000000,  0.362792400000000 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 26    coordinates: [  0.339354340000000,  0.000609730000000,  0.137207600000000 ]    mass: 87.620000    reduced_to: 26  - symbol: Sr # 27    coordinates: [  0.339354340000000,  0.499390270000000,  0.637207600000000 ]    mass: 87.620000    reduced_to: 27  - symbol: Sr # 28    coordinates: [  0.660645660000000,  0.999390270000000,  0.862792400000000 ]    mass: 87.620000    reduced_to: 28  - symbol: U  # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 29  - symbol: U  # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 30  - symbol: U  # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 31  - symbol: U  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 32supercell:  lattice:  - [    16.072855600000000,     0.000000000000000,     0.016037740000000 ] # a  - [     0.000000000000000,    11.306680840000000,     0.000000000000000 ] # b  - [    -3.743942240000000,     0.000000000000000,    11.260738350000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.374774690000000,  0.173523115000000,  0.001762710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.874774690000000,  0.173523115000000,  0.001762710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.374774690000000,  0.673523115000000,  0.001762710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.874774690000000,  0.673523115000000,  0.001762710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.125225310000000,  0.423523115000000,  0.498237290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.625225310000000,  0.423523115000000,  0.498237290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.125225310000000,  0.923523115000000,  0.498237290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.625225310000000,  0.923523115000000,  0.498237290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.125225310000000,  0.326476885000000,  0.998237290000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.625225310000000,  0.326476885000000,  0.998237290000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.125225310000000,  0.826476885000000,  0.998237290000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.625225310000000,  0.826476885000000,  0.998237290000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.374774690000000,  0.076476885000000,  0.501762710000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.874774690000000,  0.076476885000000,  0.501762710000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.374774690000000,  0.576476885000000,  0.501762710000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.874774690000000,  0.576476885000000,  0.501762710000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.490027525000000,  0.119672315000000,  0.878453790000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.990027525000000,  0.119672315000000,  0.878453790000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.490027525000000,  0.619672315000000,  0.878453790000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.990027525000000,  0.619672315000000,  0.878453790000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.009972475000000,  0.369672315000000,  0.621546210000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.509972475000000,  0.369672315000000,  0.621546210000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.009972475000000,  0.869672315000000,  0.621546210000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.509972475000000,  0.869672315000000,  0.621546210000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.009972475000000,  0.380327685000000,  0.121546210000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.509972475000000,  0.380327685000000,  0.121546210000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.009972475000000,  0.880327685000000,  0.121546210000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.509972475000000,  0.880327685000000,  0.121546210000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.490027525000000,  0.130327685000000,  0.378453790000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.990027525000000,  0.130327685000000,  0.378453790000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.490027525000000,  0.630327685000000,  0.378453790000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.990027525000000,  0.630327685000000,  0.378453790000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.197206935000000,  0.099241685000000,  0.926473450000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.697206935000000,  0.099241685000000,  0.926473450000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.197206935000000,  0.599241685000000,  0.926473450000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.697206935000000,  0.599241685000000,  0.926473450000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.302793065000000,  0.349241685000000,  0.573526550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.802793065000000,  0.349241685000000,  0.573526550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.302793065000000,  0.849241685000000,  0.573526550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.802793065000000,  0.849241685000000,  0.573526550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.302793065000000,  0.400758315000000,  0.073526550000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.802793065000000,  0.400758315000000,  0.073526550000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.302793065000000,  0.900758315000000,  0.073526550000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.802793065000000,  0.900758315000000,  0.073526550000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.197206935000000,  0.150758315000000,  0.426473450000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.697206935000000,  0.150758315000000,  0.426473450000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.197206935000000,  0.650758315000000,  0.426473450000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.697206935000000,  0.650758315000000,  0.426473450000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.277177165000000,  0.165717725000000,  0.165137690000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.777177165000000,  0.165717725000000,  0.165137690000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.277177165000000,  0.665717725000000,  0.165137690000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.777177165000000,  0.665717725000000,  0.165137690000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.222822835000000,  0.415717725000000,  0.334862310000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.722822835000000,  0.415717725000000,  0.334862310000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.222822835000000,  0.915717725000000,  0.334862310000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.722822835000000,  0.915717725000000,  0.334862310000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.222822835000000,  0.334282275000000,  0.834862310000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.722822835000000,  0.334282275000000,  0.834862310000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.222822835000000,  0.834282275000000,  0.834862310000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.722822835000000,  0.834282275000000,  0.834862310000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.277177165000000,  0.084282275000000,  0.665137690000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.777177165000000,  0.084282275000000,  0.665137690000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.277177165000000,  0.584282275000000,  0.665137690000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.777177165000000,  0.584282275000000,  0.665137690000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.054113775000000,  0.144975515000000,  0.142315510000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.554113775000000,  0.144975515000000,  0.142315510000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.054113775000000,  0.644975515000000,  0.142315510000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.554113775000000,  0.644975515000000,  0.142315510000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.445886225000000,  0.394975515000000,  0.357684490000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.945886225000000,  0.394975515000000,  0.357684490000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.445886225000000,  0.894975515000000,  0.357684490000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.945886225000000,  0.894975515000000,  0.357684490000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 73    coordinates: [  0.445886225000000,  0.355024485000000,  0.857684490000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.945886225000000,  0.355024485000000,  0.857684490000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.445886225000000,  0.855024485000000,  0.857684490000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.945886225000000,  0.855024485000000,  0.857684490000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.054113775000000,  0.105024485000000,  0.642315510000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.554113775000000,  0.105024485000000,  0.642315510000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 79    coordinates: [  0.054113775000000,  0.605024485000000,  0.642315510000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 80    coordinates: [  0.554113775000000,  0.605024485000000,  0.642315510000000 ]    mass: 15.999400    reduced_to: 77  - symbol: Sr # 81    coordinates: [  0.422070740000000,  0.034371385000000,  0.181703270000000 ]    mass: 87.620000    reduced_to: 81  - 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