# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0f23f051-14f9-46ae-9f36-bb7a185b21f8/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 MgUB2O7 / Pbcm (57) / materials id 557384](https://mdr.nims.go.jp/datasets/016a3dab-26e9-4d47-be86-e87e2e3e5a45)

## 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: "Pbcm"  number: 57  Hall_symbol: "-P 2c 2b"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.325193150000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.796284379999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.908798660000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.233899700000000,  0.951953360000000,  0.750000000000000 ]    mass: 24.305000  - symbol: Mg # 2    coordinates: [  0.766100300000000,  0.451953360000000,  0.750000000000000 ]    mass: 24.305000  - symbol: Mg # 3    coordinates: [  0.233899700000000,  0.548046640000000,  0.250000000000000 ]    mass: 24.305000  - symbol: Mg # 4    coordinates: [  0.766100300000000,  0.048046640000000,  0.250000000000000 ]    mass: 24.305000  - symbol: U  # 5    coordinates: [  0.223570120000000,  0.948314730000000,  0.250000000000000 ]    mass: 238.028910  - symbol: U  # 6    coordinates: [  0.776429880000000,  0.051685270000000,  0.750000000000000 ]    mass: 238.028910  - symbol: U  # 7    coordinates: [  0.776429880000000,  0.448314730000000,  0.250000000000000 ]    mass: 238.028910  - symbol: U  # 8    coordinates: [  0.223570120000000,  0.551685270000000,  0.750000000000000 ]    mass: 238.028910  - symbol: B  # 9    coordinates: [  0.870288580000000,  0.740759030000000,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.129711420000000,  0.259240970000000,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.529373370000000,  0.711561490000000,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.529373370000000,  0.788438510000000,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 13    coordinates: [  0.129711420000000,  0.240759030000000,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.470626630000000,  0.288438510000000,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.470626630000000,  0.211561490000000,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.870288580000000,  0.759240970000000,  0.750000000000000 ]    mass: 10.811000  - symbol: O  # 17    coordinates: [  0.541621500000000,  0.572547160000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.072281680000000,  0.371317850000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.357136010000000,  0.734919840000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.772577270000000,  0.451184990000000,  0.018384020000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.227422730000000,  0.548815010000000,  0.518384020000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.772577270000000,  0.451184990000000,  0.481615980000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.682372950000000,  0.797736920000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.227422730000000,  0.951184990000000,  0.018384020000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.927718320000000,  0.628682150000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.458378500000000,  0.072547160000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.021356140000000,  0.371149980000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.978643860000000,  0.628850020000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.642863990000000,  0.265080160000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.978643860000000,  0.871149980000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.317627050000000,  0.202263080000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.772577270000000,  0.048815010000000,  0.981615980000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.927718320000000,  0.871317850000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.227422730000000,  0.548815010000000,  0.981615980000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.458378500000000,  0.427452840000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.227422730000000,  0.951184990000000,  0.481615980000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.682372950000000,  0.702263080000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.642863990000000,  0.234919840000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.021356140000000,  0.128850020000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.772577270000000,  0.048815010000000,  0.518384020000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.072281680000000,  0.128682150000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.317627050000000,  0.297736920000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.541621500000000,  0.927452840000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.357136010000000,  0.765080160000000,  0.750000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.136515171617011,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.102079519255442,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.126441453751713 ] # c*unit_cell:  lattice:  - [     7.325193150000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.796284379999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.908798660000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.233899700000000,  0.951953360000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.766100300000000,  0.451953360000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.233899700000000,  0.548046640000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 4    coordinates: [  0.766100300000000,  0.048046640000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 4  - symbol: U  # 5    coordinates: [  0.223570120000000,  0.948314730000000,  0.250000000000000 ]    mass: 238.028910    reduced_to: 5  - symbol: U  # 6    coordinates: [  0.776429880000000,  0.051685270000000,  0.750000000000000 ]    mass: 238.028910    reduced_to: 6  - symbol: U  # 7    coordinates: [  0.776429880000000,  0.448314730000000,  0.250000000000000 ]    mass: 238.028910    reduced_to: 7  - symbol: U  # 8    coordinates: [  0.223570120000000,  0.551685270000000,  0.750000000000000 ]    mass: 238.028910    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.870288580000000,  0.740759030000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.129711420000000,  0.259240970000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.529373370000000,  0.711561490000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.529373370000000,  0.788438510000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.129711420000000,  0.240759030000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.470626630000000,  0.288438510000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.470626630000000,  0.211561490000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.870288580000000,  0.759240970000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.541621500000000,  0.572547160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.072281680000000,  0.371317850000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.357136010000000,  0.734919840000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.772577270000000,  0.451184990000000,  0.018384020000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.227422730000000,  0.548815010000000,  0.518384020000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.772577270000000,  0.451184990000000,  0.481615980000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.682372950000000,  0.797736920000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.227422730000000,  0.951184990000000,  0.018384020000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.927718320000000,  0.628682150000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.458378500000000,  0.072547160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.021356140000000,  0.371149980000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.978643860000000,  0.628850020000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.642863990000000,  0.265080160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.978643860000000,  0.871149980000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.317627050000000,  0.202263080000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.772577270000000,  0.048815010000000,  0.981615980000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.927718320000000,  0.871317850000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.227422730000000,  0.548815010000000,  0.981615980000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.458378500000000,  0.427452840000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.227422730000000,  0.951184990000000,  0.481615980000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.682372950000000,  0.702263080000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.642863990000000,  0.234919840000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.021356140000000,  0.128850020000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.772577270000000,  0.048815010000000,  0.518384020000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.072281680000000,  0.128682150000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.317627050000000,  0.297736920000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.541621500000000,  0.927452840000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.357136010000000,  0.765080160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 44supercell:  lattice:  - [    14.650386299999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.796284379999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.908798660000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.116949850000000,  0.951953360000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.616949850000000,  0.951953360000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 3    coordinates: [  0.383050150000000,  0.451953360000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 4    coordinates: [  0.883050150000000,  0.451953360000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 5    coordinates: [  0.116949850000000,  0.548046640000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 6    coordinates: [  0.616949850000000,  0.548046640000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 7    coordinates: [  0.383050150000000,  0.048046640000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 8    coordinates: [  0.883050150000000,  0.048046640000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 7  - symbol: U  # 9    coordinates: [  0.111785060000000,  0.948314730000000,  0.250000000000000 ]    mass: 238.028910    reduced_to: 9  - symbol: U  # 10    coordinates: [  0.611785060000000,  0.948314730000000,  0.250000000000000 ]    mass: 238.028910    reduced_to: 9  - symbol: U  # 11    coordinates: [  0.388214940000000,  0.051685270000000,  0.750000000000000 ]    mass: 238.028910    reduced_to: 11  - symbol: U  # 12    coordinates: [  0.888214940000000,  0.051685270000000,  0.750000000000000 ]    mass: 238.028910    reduced_to: 11  - symbol: U  # 13    coordinates: [  0.388214940000000,  0.448314730000000,  0.250000000000000 ]    mass: 238.028910    reduced_to: 13  - symbol: U  # 14    coordinates: [  0.888214940000000,  0.448314730000000,  0.250000000000000 ]    mass: 238.028910    reduced_to: 13  - symbol: U  # 15    coordinates: [  0.111785060000000,  0.551685270000000,  0.750000000000000 ]    mass: 238.028910    reduced_to: 15  - symbol: U  # 16    coordinates: [  0.611785060000000,  0.551685270000000,  0.750000000000000 ]    mass: 238.028910    reduced_to: 15  - symbol: B  # 17    coordinates: [  0.435144290000000,  0.740759030000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.935144290000000,  0.740759030000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 19    coordinates: [  0.064855710000000,  0.259240970000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.564855710000000,  0.259240970000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 21    coordinates: [  0.264686685000000,  0.711561490000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.764686685000000,  0.711561490000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 23    coordinates: [  0.264686685000000,  0.788438510000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.764686685000000,  0.788438510000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 25    coordinates: [  0.064855710000000,  0.240759030000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.564855710000000,  0.240759030000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 27    coordinates: [  0.235313315000000,  0.288438510000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.735313315000000,  0.288438510000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 29    coordinates: [  0.235313315000000,  0.211561490000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 30    coordinates: [  0.735313315000000,  0.211561490000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 31    coordinates: [  0.435144290000000,  0.759240970000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 32    coordinates: [  0.935144290000000,  0.759240970000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.270810750000000,  0.572547160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.770810750000000,  0.572547160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.036140840000000,  0.371317850000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.536140840000000,  0.371317850000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.178568005000000,  0.734919840000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.678568005000000,  0.734919840000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.386288635000000,  0.451184990000000,  0.018384020000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.886288635000000,  0.451184990000000,  0.018384020000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.113711365000000,  0.548815010000000,  0.518384020000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.613711365000000,  0.548815010000000,  0.518384020000000 ]    mass: 15.999400    reduced_to: 41  - 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