# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6a870de6-bdb9-475a-a4ed-2a2a4e70c95f/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 Sr5U3O14 / Pbca (61) / materials id 29743](https://mdr.nims.go.jp/datasets/02167a85-4283-479e-a0ba-b952e99d1bad)

## 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: "Pbca"  number: 61  Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    11.103509640000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.149262269999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.173332080000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.157401280000000,  0.967136690000000,  0.929205550000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.657401280000000,  0.532863310000000,  0.070794450000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.842598720000000,  0.467136690000000,  0.570794450000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.342598720000000,  0.032863310000000,  0.429205550000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.842598720000000,  0.032863310000000,  0.070794450000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.342598720000000,  0.467136690000000,  0.929205550000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.157401280000000,  0.532863310000000,  0.429205550000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.657401280000000,  0.967136690000000,  0.570794450000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.086625040000000,  0.130642700000000,  0.109483790000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.586625040000000,  0.369357300000000,  0.890516210000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.913374960000000,  0.630642700000000,  0.390516210000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.413374960000000,  0.869357300000000,  0.609483790000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.913374960000000,  0.869357300000000,  0.890516210000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.413374960000000,  0.630642700000000,  0.109483790000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.086625040000000,  0.369357300000000,  0.609483790000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.586625040000000,  0.130642700000000,  0.390516210000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.067649380000000,  0.621111990000000,  0.630307690000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.567649380000000,  0.878888010000000,  0.369692310000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.932350620000000,  0.121111990000000,  0.869692310000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.432350620000000,  0.378888010000000,  0.130307690000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.932350620000000,  0.378888010000000,  0.369692310000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.432350620000000,  0.121111990000000,  0.630307690000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.067649380000000,  0.878888010000000,  0.130307690000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.567649380000000,  0.621111990000000,  0.869692310000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.113389210000000,  0.168647950000000,  0.361656160000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.613389210000000,  0.331352050000000,  0.638343840000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.886610790000000,  0.668647950000000,  0.138343840000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.386610790000000,  0.831352050000000,  0.861656160000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.886610790000000,  0.831352050000000,  0.638343840000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.386610790000000,  0.668647950000000,  0.361656160000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.113389210000000,  0.331352050000000,  0.861656160000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.613389210000000,  0.168647950000000,  0.138343840000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.113960390000000,  0.660056240000000,  0.872566020000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.613960390000000,  0.839943760000000,  0.127433980000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.886039610000000,  0.160056240000000,  0.627433980000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.386039610000000,  0.339943760000000,  0.372566020000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.886039610000000,  0.339943760000000,  0.127433980000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.386039610000000,  0.160056240000000,  0.872566020000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.113960390000000,  0.839943760000000,  0.372566020000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.613960390000000,  0.660056240000000,  0.627433980000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.876829440000000,  0.145406310000000,  0.323637600000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.376829440000000,  0.354593690000000,  0.676362400000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.123170560000000,  0.645406310000000,  0.176362400000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.623170560000000,  0.854593690000000,  0.823637600000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.123170560000000,  0.854593690000000,  0.676362400000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.623170560000000,  0.645406310000000,  0.323637600000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.876829440000000,  0.354593690000000,  0.823637600000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.376829440000000,  0.145406310000000,  0.176362400000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.876247360000000,  0.634668790000000,  0.830132140000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.376247360000000,  0.865331210000000,  0.169867860000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.123752640000000,  0.134668790000000,  0.669867860000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.623752640000000,  0.365331210000000,  0.330132140000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.123752640000000,  0.365331210000000,  0.169867860000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.623752640000000,  0.134668790000000,  0.830132140000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.876247360000000,  0.865331210000000,  0.330132140000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.376247360000000,  0.634668790000000,  0.669867860000000 ]    mass: 15.999400  - symbol: Sr # 57    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 58    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 60    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 61    coordinates: [  0.258417700000000,  0.263046390000000,  0.020003480000000 ]    mass: 87.620000  - symbol: Sr # 62    coordinates: [  0.758417700000000,  0.236953610000000,  0.979996520000000 ]    mass: 87.620000  - symbol: Sr # 63    coordinates: [  0.741582300000000,  0.763046390000000,  0.479996520000000 ]    mass: 87.620000  - symbol: Sr # 64    coordinates: [  0.241582300000000,  0.736953610000000,  0.520003480000000 ]    mass: 87.620000  - symbol: Sr # 65    coordinates: [  0.741582300000000,  0.736953610000000,  0.979996520000000 ]    mass: 87.620000  - symbol: Sr # 66    coordinates: [  0.241582300000000,  0.763046390000000,  0.020003480000000 ]    mass: 87.620000  - symbol: Sr # 67    coordinates: [  0.258417700000000,  0.236953610000000,  0.520003480000000 ]    mass: 87.620000  - symbol: Sr # 68    coordinates: [  0.758417700000000,  0.263046390000000,  0.479996520000000 ]    mass: 87.620000  - symbol: Sr # 69    coordinates: [  0.275827750000000,  0.504424230000000,  0.249716510000000 ]    mass: 87.620000  - symbol: Sr # 70    coordinates: [  0.775827750000000,  0.995575770000000,  0.750283490000000 ]    mass: 87.620000  - symbol: Sr # 71    coordinates: [  0.724172250000000,  0.004424230000000,  0.250283490000000 ]    mass: 87.620000  - symbol: Sr # 72    coordinates: [  0.224172250000000,  0.495575770000000,  0.749716510000000 ]    mass: 87.620000  - symbol: Sr # 73    coordinates: [  0.724172250000000,  0.495575770000000,  0.750283490000000 ]    mass: 87.620000  - symbol: Sr # 74    coordinates: [  0.224172250000000,  0.004424230000000,  0.249716510000000 ]    mass: 87.620000  - symbol: Sr # 75    coordinates: [  0.275827750000000,  0.995575770000000,  0.749716510000000 ]    mass: 87.620000  - symbol: Sr # 76    coordinates: [  0.775827750000000,  0.504424230000000,  0.250283490000000 ]    mass: 87.620000  - symbol: U  # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910  - symbol: U  # 78    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910  - symbol: U  # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 238.028910  - symbol: U  # 80    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 238.028910  - symbol: U  # 81    coordinates: [  0.000866560000000,  0.250926280000000,  0.242329590000000 ]    mass: 238.028910  - symbol: U  # 82    coordinates: [  0.500866560000000,  0.249073720000000,  0.757670410000000 ]    mass: 238.028910  - symbol: U  # 83    coordinates: [  0.999133440000000,  0.750926280000000,  0.257670410000000 ]    mass: 238.028910  - symbol: U  # 84    coordinates: [  0.499133440000000,  0.749073720000000,  0.742329590000000 ]    mass: 238.028910  - symbol: U  # 85    coordinates: [  0.999133440000000,  0.749073720000000,  0.757670410000000 ]    mass: 238.028910  - symbol: U  # 86    coordinates: [  0.499133440000000,  0.750926280000000,  0.242329590000000 ]    mass: 238.028910  - symbol: U  # 87    coordinates: [  0.000866560000000,  0.249073720000000,  0.742329590000000 ]    mass: 238.028910  - symbol: U  # 88    coordinates: [  0.500866560000000,  0.250926280000000,  0.257670410000000 ]    mass: 238.028910  reciprocal_lattice: # without 2pi  - [     0.090061614068180,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.089692033049645,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.089498816721824 ] # c*unit_cell:  lattice:  - [    11.103509640000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.149262269999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.173332080000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.157401280000000,  0.967136690000000,  0.929205550000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.657401280000000,  0.532863310000000,  0.070794450000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.842598720000000,  0.467136690000000,  0.570794450000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.342598720000000,  0.032863310000000,  0.429205550000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.842598720000000,  0.032863310000000,  0.070794450000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.342598720000000,  0.467136690000000,  0.929205550000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.157401280000000,  0.532863310000000,  0.429205550000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.657401280000000,  0.967136690000000,  0.570794450000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.086625040000000,  0.130642700000000,  0.109483790000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.586625040000000,  0.369357300000000,  0.890516210000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.913374960000000,  0.630642700000000,  0.390516210000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.413374960000000,  0.869357300000000,  0.609483790000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.913374960000000,  0.869357300000000,  0.890516210000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.413374960000000,  0.630642700000000,  0.109483790000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.086625040000000,  0.369357300000000,  0.609483790000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.586625040000000,  0.130642700000000,  0.390516210000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.067649380000000,  0.621111990000000,  0.630307690000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.567649380000000,  0.878888010000000,  0.369692310000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.932350620000000,  0.121111990000000,  0.869692310000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.432350620000000,  0.378888010000000,  0.130307690000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.932350620000000,  0.378888010000000,  0.369692310000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.432350620000000,  0.121111990000000,  0.630307690000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.067649380000000,  0.878888010000000,  0.130307690000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.567649380000000,  0.621111990000000,  0.869692310000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.113389210000000,  0.168647950000000,  0.361656160000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.613389210000000,  0.331352050000000,  0.638343840000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.886610790000000,  0.668647950000000,  0.138343840000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.386610790000000,  0.831352050000000,  0.861656160000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.886610790000000,  0.831352050000000,  0.638343840000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.386610790000000,  0.668647950000000,  0.361656160000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.113389210000000,  0.331352050000000,  0.861656160000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.613389210000000,  0.168647950000000,  0.138343840000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.113960390000000,  0.660056240000000,  0.872566020000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.613960390000000,  0.839943760000000,  0.127433980000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.886039610000000,  0.160056240000000,  0.627433980000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.386039610000000,  0.339943760000000,  0.372566020000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.886039610000000,  0.339943760000000,  0.127433980000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.386039610000000,  0.160056240000000,  0.872566020000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.113960390000000,  0.839943760000000,  0.372566020000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.613960390000000,  0.660056240000000,  0.627433980000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.876829440000000,  0.145406310000000,  0.323637600000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.376829440000000,  0.354593690000000,  0.676362400000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.123170560000000,  0.645406310000000,  0.176362400000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.623170560000000,  0.854593690000000,  0.823637600000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.123170560000000,  0.854593690000000,  0.676362400000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.623170560000000,  0.645406310000000,  0.323637600000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.876829440000000,  0.354593690000000,  0.823637600000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.376829440000000,  0.145406310000000,  0.176362400000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.876247360000000,  0.634668790000000,  0.830132140000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.376247360000000,  0.865331210000000,  0.169867860000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.123752640000000,  0.134668790000000,  0.669867860000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.623752640000000,  0.365331210000000,  0.330132140000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.123752640000000,  0.365331210000000,  0.169867860000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.623752640000000,  0.134668790000000,  0.830132140000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.876247360000000,  0.865331210000000,  0.330132140000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.376247360000000,  0.634668790000000,  0.669867860000000 ]    mass: 15.999400    reduced_to: 56  - symbol: Sr # 57    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 57  - symbol: Sr # 58    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 58  - symbol: Sr # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 59  - symbol: Sr # 60    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 60  - symbol: Sr # 61    coordinates: [  0.258417700000000,  0.263046390000000,  0.020003480000000 ]    mass: 87.620000    reduced_to: 61  - symbol: Sr # 62    coordinates: [  0.758417700000000,  0.236953610000000,  0.979996520000000 ]    mass: 87.620000    reduced_to: 62  - symbol: Sr # 63    coordinates: [  0.741582300000000,  0.763046390000000,  0.479996520000000 ]    mass: 87.620000    reduced_to: 63  - symbol: Sr # 64    coordinates: [  0.241582300000000,  0.736953610000000,  0.520003480000000 ]    mass: 87.620000    reduced_to: 64  - symbol: Sr # 65    coordinates: [  0.741582300000000,  0.736953610000000,  0.979996520000000 ]    mass: 87.620000    reduced_to: 65  - 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