# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8e603e09-e465-4917-8e0d-203ae5052a42/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 Li2U3P2O15 / I4_1/amd (141) / materials id 559539](https://mdr.nims.go.jp/datasets/f7f422d0-455b-49fe-bbac-ce49403ce810)

## 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: "I4_1/amd"  number: 141  Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -3.563387685000000,     3.563387685000000,    12.536469490000000 ] # a  - [     3.563387685000000,    -3.563387685000000,    12.536469490000000 ] # b  - [     3.563387685000000,     3.563387685000000,   -12.536469490000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.684416200000000,  0.684416200000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.434416200000000,  0.934416200000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.065583800000000,  0.565583800000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.315583800000000,  0.315583800000000,  0.000000000000000 ]    mass: 6.941000  - symbol: U  # 5    coordinates: [  0.916064960000000,  0.916064960000000,  0.000000000000000 ]    mass: 238.028910  - symbol: U  # 6    coordinates: [  0.833935040000000,  0.333935040000000,  0.500000000000000 ]    mass: 238.028910  - symbol: U  # 7    coordinates: [  0.083935040000000,  0.083935040000000,  0.000000000000000 ]    mass: 238.028910  - symbol: U  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910  - symbol: U  # 9    coordinates: [  0.666064960000000,  0.166064960000000,  0.500000000000000 ]    mass: 238.028910  - symbol: U  # 10    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 238.028910  - symbol: P  # 11    coordinates: [  0.211527680000000,  0.211527680000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.961527680000000,  0.461527680000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.538472320000000,  0.038472320000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.788472320000000,  0.788472320000000,  0.000000000000000 ]    mass: 30.973762  - symbol: O  # 15    coordinates: [  0.091404680000000,  0.336917370000000,  0.754487310000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.578300910000000,  0.751383170000000,  0.826917740000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.003623460000000,  0.172519480000000,  0.831103980000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.658595320000000,  0.913082630000000,  0.745512690000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.924465430000000,  0.751383170000000,  0.173082260000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.501383170000000,  0.174465430000000,  0.673082260000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.663082630000000,  0.417569940000000,  0.754487310000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.922519480000000,  0.591415500000000,  0.668896020000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.922519480000000,  0.253623460000000,  0.331103980000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.167569940000000,  0.913082630000000,  0.254487310000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.663082630000000,  0.908595320000000,  0.245512690000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.408584500000000,  0.077480520000000,  0.331103980000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.501383170000000,  0.828300910000000,  0.326917740000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.582430060000000,  0.336917370000000,  0.245512690000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.178529970000000,  0.678529970000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.086917370000000,  0.832430060000000,  0.745512690000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.571470030000000,  0.571470030000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.827480520000000,  0.658584500000000,  0.831103980000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.248616830000000,  0.421699090000000,  0.173082260000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.746376540000000,  0.077480520000000,  0.668896020000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.827480520000000,  0.996376540000000,  0.168896020000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.171699090000000,  0.498616830000000,  0.673082260000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.321470030000000,  0.821470030000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.341415500000000,  0.172519480000000,  0.168896020000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.428529970000000,  0.428529970000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.086917370000000,  0.341404680000000,  0.254487310000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.248616830000000,  0.075534570000000,  0.826917740000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.825534570000000,  0.498616830000000,  0.326917740000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.140315914012034,     0.039883637127569 ] # a*  - [     0.140315914012034,     0.000000000000000,     0.039883637127569 ] # b*  - [     0.140315914012034,     0.140315914012034,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.126775370000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.126775370000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.072938980000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.184416200000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.434416200000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.565583800000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.315583800000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.684416200000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.934416200000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.065583800000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.815583800000000 ]    mass: 6.941000    reduced_to: 4  - symbol: U  # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.416064960000000 ]    mass: 238.028910    reduced_to: 9  - symbol: U  # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.333935040000000 ]    mass: 238.028910    reduced_to: 10  - symbol: U  # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.583935040000000 ]    mass: 238.028910    reduced_to: 11  - symbol: U  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 12  - symbol: U  # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.166064960000000 ]    mass: 238.028910    reduced_to: 13  - symbol: U  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 238.028910    reduced_to: 14  - symbol: U  # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.916064960000000 ]    mass: 238.028910    reduced_to: 9  - symbol: U  # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.833935040000000 ]    mass: 238.028910    reduced_to: 10  - symbol: U  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.083935040000000 ]    mass: 238.028910    reduced_to: 11  - symbol: U  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 12  - symbol: U  # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.666064960000000 ]    mass: 238.028910    reduced_to: 13  - symbol: U  # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 238.028910    reduced_to: 14  - symbol: P  # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.211527680000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.461527680000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.538472320000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.288472320000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.711527680000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.961527680000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.038472320000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.788472320000000 ]    mass: 30.973762    reduced_to: 24  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.754487310000000,  0.336917370000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.326917740000000,  0.251383170000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.831103980000000,  0.172519480000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.500000000000000,  0.245512690000000,  0.413082630000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.673082260000000,  0.251383170000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.673082260000000,  0.000000000000000,  0.501383170000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.254487310000000,  0.500000000000000,  0.163082630000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.168896020000000,  0.500000000000000,  0.422519480000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.831103980000000,  0.500000000000000,  0.422519480000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.500000000000000,  0.754487310000000,  0.413082630000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.745512690000000,  0.500000000000000,  0.163082630000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.831103980000000,  0.577480520000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.326917740000000,  0.000000000000000,  0.501383170000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.245512690000000,  0.336917370000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.000000000000000,  0.178529970000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.245512690000000,  0.500000000000000,  0.586917370000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.571470030000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.331103980000000,  0.500000000000000,  0.327480520000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.173082260000000,  0.000000000000000,  0.248616830000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.500000000000000,  0.168896020000000,  0.577480520000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.668896020000000,  0.500000000000000,  0.327480520000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.000000000000000,  0.673082260000000,  0.498616830000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.000000000000000,  0.321470030000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.168896020000000,  0.172519480000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.000000000000000,  0.000000000000000,  0.428529970000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.754487310000000,  0.500000000000000,  0.586917370000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.826917740000000,  0.000000000000000,  0.248616830000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.000000000000000,  0.326917740000000,  0.498616830000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.254487310000000,  0.836917370000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 60    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 61    coordinates: [  0.000000000000000,  0.826917740000000,  0.751383170000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 62    coordinates: [  0.500000000000000,  0.331103980000000,  0.672519480000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 63    coordinates: [  0.000000000000000,  0.745512690000000,  0.913082630000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 64    coordinates: [  0.000000000000000,  0.173082260000000,  0.751383170000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 65    coordinates: [  0.173082260000000,  0.500000000000000,  0.001383170000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 66    coordinates: [  0.754487310000000,  0.000000000000000,  0.663082630000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 67    coordinates: [  0.668896020000000,  0.000000000000000,  0.922519480000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 68    coordinates: [  0.331103980000000,  0.000000000000000,  0.922519480000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 69    coordinates: [  0.000000000000000,  0.254487310000000,  0.913082630000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 70    coordinates: [  0.245512690000000,  0.000000000000000,  0.663082630000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.331103980000000,  0.077480520000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 72    coordinates: [  0.826917740000000,  0.500000000000000,  0.001383170000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 73    coordinates: [  0.500000000000000,  0.745512690000000,  0.836917370000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 74    coordinates: [  0.000000000000000,  0.500000000000000,  0.678529970000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 75    coordinates: [  0.745512690000000,  0.000000000000000,  0.086917370000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.071470030000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 77    coordinates: [  0.831103980000000,  0.000000000000000,  0.827480520000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 78    coordinates: [  0.673082260000000,  0.500000000000000,  0.748616830000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 79    coordinates: [  0.000000000000000,  0.668896020000000,  0.077480520000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 80    coordinates: [  0.168896020000000,  0.000000000000000,  0.827480520000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 81    coordinates: [  0.500000000000000,  0.173082260000000,  0.998616830000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 82    coordinates: [  0.000000000000000,  0.500000000000000,  0.821470030000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 83    coordinates: [  0.500000000000000,  0.668896020000000,  0.672519480000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 84    coordinates: [  0.500000000000000,  0.500000000000000,  0.928529970000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 85    coordinates: [  0.254487310000000,  0.000000000000000,  0.086917370000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 86    coordinates: [  0.326917740000000,  0.500000000000000,  0.748616830000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 87    coordinates: [  0.500000000000000,  0.826917740000000,  0.998616830000000 ]    mass: 15.999400    reduced_to: 57  - 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