# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f3d65560-a467-44d4-b902-11045ebcbb73/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 Ca3UO6 / R-3 (148) / materials id 14252](https://mdr.nims.go.jp/datasets/96d0b8e2-b2f3-489d-8f7b-c880f7e18263)

## 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: "R-3"  number: 148  Hall_symbol: "-R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.782499776666671,     2.761177533333330,     3.778712879999996 ] # a  - [    -4.782499773333329,     2.761177533333330,     3.778712879999996 ] # b  - [    -0.000000003333328,    -5.522355066666669,     3.778712879999996 ] # c  points:  - symbol: O  # 1    coordinates: [  0.064462810000000,  0.294598220000001,  0.924397020000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.924397020000000,  0.064462810000001,  0.294598220000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.294598220000000,  0.924397020000001,  0.064462810000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.935537190000000,  0.705401780000002,  0.075602980000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.075602980000000,  0.935537190000002,  0.705401780000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.705401780000000,  0.075602980000002,  0.935537190000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.412166070000000,  0.204433080000001,  0.541095750000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.541095750000000,  0.412166060000001,  0.204433090000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.795566910000000,  0.458904260000002,  0.587833930000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.458904250000000,  0.587833940000002,  0.795566910000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.587833930000000,  0.795566920000002,  0.458904250000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.204433090000000,  0.541095740000001,  0.412166070000000 ]    mass: 15.999400  - symbol: Ca # 13    coordinates: [  0.443837010000000,  0.939711020000002,  0.749560870000000 ]    mass: 40.078000  - symbol: Ca # 14    coordinates: [  0.939711030000000,  0.749560860000002,  0.443837010000000 ]    mass: 40.078000  - symbol: Ca # 15    coordinates: [  0.250439130000000,  0.556163000000001,  0.060288970000000 ]    mass: 40.078000  - symbol: Ca # 16    coordinates: [  0.060288970000000,  0.250439140000001,  0.556162990000000 ]    mass: 40.078000  - symbol: Ca # 17    coordinates: [  0.556162990000000,  0.060288980000001,  0.250439130000000 ]    mass: 40.078000  - symbol: Ca # 18    coordinates: [  0.749560870000000,  0.443837000000002,  0.939711030000000 ]    mass: 40.078000  - symbol: U  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910  - symbol: U  # 20    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 238.028910  reciprocal_lattice: # without 2pi  - [     0.104547835551127,     0.060360720917216,     0.088213458899617 ] # a*  - [    -0.104547835551127,     0.060360721043428,     0.088213458899617 ] # b*  - [     0.000000000000000,    -0.120721441960644,     0.088213458899617 ] # c*unit_cell:  lattice:  - [     9.564999550000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.782499770000000,     8.283532599999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.336138640000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.636643460000000,  0.503422330000000,  0.427819350000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.496577670000000,  0.133221130000000,  0.427819350000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.866778870000000,  0.363356540000000,  0.427819350000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.363356540000000,  0.496577670000000,  0.572180650000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.503422330000000,  0.866778870000000,  0.572180650000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.133221130000000,  0.636643460000000,  0.572180650000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.026267770000000,  0.844802550000000,  0.385898300000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.155197450000000,  0.181465210000000,  0.385898300000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.181465210000000,  0.026267770000000,  0.614101700000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.844802550000000,  0.818534790000000,  0.614101700000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.973732230000000,  0.155197450000000,  0.614101700000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.818534790000000,  0.973732230000000,  0.385898300000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.303310130000000,  0.836755670000000,  0.761152680000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.163244330000000,  0.466554460000000,  0.761152680000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.533445540000000,  0.696689870000000,  0.761152680000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.030023200000000,  0.829911000000000,  0.905513980000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.170089000000000,  0.200112200000000,  0.905513980000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.799887800000000,  0.969976800000000,  0.905513980000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.692934440000000,  0.178135890000000,  0.719231630000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.821864110000000,  0.514798540000000,  0.719231630000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.848131880000000,  0.359601110000000,  0.947435040000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.511469220000000,  0.151868120000000,  0.947435040000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.640398890000000,  0.488530780000000,  0.947435040000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.485201460000000,  0.307065560000000,  0.719231630000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.969976800000000,  0.170089000000000,  0.094486020000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.829911000000000,  0.799887800000000,  0.094486020000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.200112200000000,  0.030023200000000,  0.094486020000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.696689870000000,  0.163244330000000,  0.238847320000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.836755670000000,  0.533445540000000,  0.238847320000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.466554460000000,  0.303310130000000,  0.238847320000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.359601110000000,  0.511469220000000,  0.052564960000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.488530780000000,  0.848131880000000,  0.052564960000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.514798540000000,  0.692934440000000,  0.280768370000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.178135890000000,  0.485201460000000,  0.280768370000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.307065560000000,  0.821864110000000,  0.280768370000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.151868120000000,  0.640398890000000,  0.052564960000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Ca # 37    coordinates: [  0.732800710000000,  0.961475430000000,  0.711036300000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 38    coordinates: [  0.228674730000000,  0.267199290000000,  0.711036300000000 ]    mass: 40.078000    reduced_to: 38  - symbol: Ca # 39    coordinates: [  0.961475430000000,  0.228674730000000,  0.288963700000000 ]    mass: 40.078000    reduced_to: 39  - symbol: Ca # 40    coordinates: [  0.771325270000000,  0.732800710000000,  0.288963700000000 ]    mass: 40.078000    reduced_to: 40  - symbol: Ca # 41    coordinates: [  0.267199290000000,  0.038524570000000,  0.288963700000000 ]    mass: 40.078000    reduced_to: 41  - symbol: Ca # 42    coordinates: [  0.038524570000000,  0.771325270000000,  0.711036300000000 ]    mass: 40.078000    reduced_to: 42  - symbol: Ca # 43    coordinates: [  0.399467370000000,  0.294808770000000,  0.044369640000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 44    coordinates: [  0.895341400000000,  0.600532630000000,  0.044369640000000 ]    mass: 40.078000    reduced_to: 38  - symbol: Ca # 45    coordinates: [  0.628142100000000,  0.562008070000000,  0.622297030000000 ]    mass: 40.078000    reduced_to: 39  - symbol: Ca # 46    coordinates: [  0.437991930000000,  0.066134040000000,  0.622297030000000 ]    mass: 40.078000    reduced_to: 40  - symbol: Ca # 47    coordinates: [  0.933865960000000,  0.371857900000000,  0.622297030000000 ]    mass: 40.078000    reduced_to: 41  - symbol: Ca # 48    coordinates: [  0.705191230000000,  0.104658600000000,  0.044369640000000 ]    mass: 40.078000    reduced_to: 42  - symbol: Ca # 49    coordinates: [  0.066134040000000,  0.628142100000000,  0.377702970000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 50    coordinates: [  0.562008070000000,  0.933865960000000,  0.377702970000000 ]    mass: 40.078000    reduced_to: 38  - symbol: Ca # 51    coordinates: [  0.294808770000000,  0.895341400000000,  0.955630360000000 ]    mass: 40.078000    reduced_to: 39  - symbol: Ca # 52    coordinates: [  0.104658600000000,  0.399467370000000,  0.955630360000000 ]    mass: 40.078000    reduced_to: 40  - symbol: Ca # 53    coordinates: [  0.600532630000000,  0.705191230000000,  0.955630360000000 ]    mass: 40.078000    reduced_to: 41  - symbol: Ca # 54    coordinates: [  0.371857900000000,  0.437991930000000,  0.377702970000000 ]    mass: 40.078000    reduced_to: 42  - symbol: U  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 55  - symbol: U  # 56    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 56  - symbol: U  # 57    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 238.028910    reduced_to: 55  - symbol: U  # 58    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 238.028910    reduced_to: 56  - symbol: U  # 59    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 238.028910    reduced_to: 55  - symbol: U  # 60    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 238.028910    reduced_to: 56supercell:  lattice:  - [     9.564999550000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.782499770000000,     8.283532599999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.336138640000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.636643460000000,  0.503422330000000,  0.427819350000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.496577670000000,  0.133221130000000,  0.427819350000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.866778870000000,  0.363356540000000,  0.427819350000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.363356540000000,  0.496577670000000,  0.572180650000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.503422330000000,  0.866778870000000,  0.572180650000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.133221130000000,  0.636643460000000,  0.572180650000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.026267770000000,  0.844802550000000,  0.385898300000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.155197450000000,  0.181465210000000,  0.385898300000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.181465210000000,  0.026267770000000,  0.614101700000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.844802550000000,  0.818534790000000,  0.614101700000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.973732230000000,  0.155197450000000,  0.614101700000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.818534790000000,  0.973732230000000,  0.385898300000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.303310130000000,  0.836755670000000,  0.761152680000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.163244330000000,  0.466554460000000,  0.761152680000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.533445540000000,  0.696689870000000,  0.761152680000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.030023200000000,  0.829911000000000,  0.905513980000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.170089000000000,  0.200112200000000,  0.905513980000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.799887800000000,  0.969976800000000,  0.905513980000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.692934440000000,  0.178135890000000,  0.719231630000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.821864110000000,  0.514798540000000,  0.719231630000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.848131880000000,  0.359601110000000,  0.947435040000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.511469220000000,  0.151868120000000,  0.947435040000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.640398890000000,  0.488530780000000,  0.947435040000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.485201460000000,  0.307065560000000,  0.719231630000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.969976800000000,  0.170089000000000,  0.094486020000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.829911000000000,  0.799887800000000,  0.094486020000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.200112200000000,  0.030023200000000,  0.094486020000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.696689870000000,  0.163244330000000,  0.238847320000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.836755670000000,  0.533445540000000,  0.238847320000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.466554460000000,  0.303310130000000,  0.238847320000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.359601110000000,  0.511469220000000,  0.052564960000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.488530780000000,  0.848131880000000,  0.052564960000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.514798540000000,  0.692934440000000,  0.280768370000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.178135890000000,  0.485201460000000,  0.280768370000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.307065560000000,  0.821864110000000,  0.280768370000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.151868120000000,  0.640398890000000,  0.052564960000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Ca # 37    coordinates: [  0.732800710000000,  0.961475430000000,  0.711036300000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 38    coordinates: [  0.228674730000000,  0.267199290000000,  0.711036300000000 ]    mass: 40.078000    reduced_to: 38  - symbol: Ca # 39    coordinates: [  0.961475430000000,  0.228674730000000,  0.288963700000000 ]    mass: 40.078000    reduced_to: 39  - symbol: Ca # 40    coordinates: [  0.771325270000000,  0.732800710000000,  0.288963700000000 ]    mass: 40.078000    reduced_to: 40  - symbol: Ca # 41    coordinates: [  0.267199290000000,  0.038524570000000,  0.288963700000000 ]    mass: 40.078000    reduced_to: 41  - symbol: Ca # 42    coordinates: [  0.038524570000000,  0.771325270000000,  0.711036300000000 ]    mass: 40.078000    reduced_to: 42  - symbol: Ca # 43    coordinates: [  0.399467370000000,  0.294808770000000,  0.044369640000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 44    coordinates: [  0.895341400000000,  0.600532630000000,  0.044369640000000 ]    mass: 40.078000    reduced_to: 38  - symbol: Ca # 45    coordinates: [  0.628142100000000,  0.562008070000000,  0.622297030000000 ]    mass: 40.078000    reduced_to: 39  - symbol: Ca # 46    coordinates: [  0.437991930000000,  0.066134040000000,  0.622297030000000 ]    mass: 40.078000    reduced_to: 40  - symbol: Ca # 47    coordinates: [  0.933865960000000,  0.371857900000000,  0.622297030000000 ]    mass: 40.078000    reduced_to: 41  - symbol: Ca # 48    coordinates: [  0.705191230000000,  0.104658600000000,  0.044369640000000 ]    mass: 40.078000    reduced_to: 42  - symbol: Ca # 49    coordinates: [  0.066134040000000,  0.628142100000000,  0.377702970000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 50    coordinates: [  0.562008070000000,  0.933865960000000,  0.377702970000000 ]    mass: 40.078000    reduced_to: 38  - symbol: Ca # 51    coordinates: [  0.294808770000000,  0.895341400000000,  0.955630360000000 ]    mass: 40.078000    reduced_to: 39  - symbol: Ca # 52    coordinates: [  0.104658600000000,  0.399467370000000,  0.955630360000000 ]    mass: 40.078000    reduced_to: 40  - symbol: Ca # 53    coordinates: [  0.600532630000000,  0.705191230000000,  0.955630360000000 ]    mass: 40.078000    reduced_to: 41  - symbol: Ca # 54    coordinates: [  0.371857900000000,  0.437991930000000,  0.377702970000000 ]    mass: 40.078000    reduced_to: 42  - symbol: U  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 55  - symbol: U  # 56    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 56  - symbol: U  # 57    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 238.028910    reduced_to: 55  - symbol: U  # 58    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 238.028910    reduced_to: 56  - symbol: U  # 59    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 238.028910    reduced_to: 55  - symbol: U  # 60    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 238.028910    reduced_to: 56displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0868772100000000,  0.0337140100000000,  0.0345174700000000 ]  - 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