# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a7a5c382-1c73-423d-b244-9312da3d2542/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 Na2UO4 / Pbca (61) / materials id 17560](https://mdr.nims.go.jp/datasets/3725d752-c135-4baa-b56f-d7951ba4a437) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.771392890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.927336230000000, 0.000000000000000 ] # b - 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symbol: Na # 20 coordinates: [ 0.500262530000000, 0.945637210000000, 0.835847240000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.499737470000000, 0.054362790000000, 0.164152760000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.999737470000000, 0.445637210000000, 0.835847240000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.500262530000000, 0.554362790000000, 0.335847240000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.000262530000000, 0.945637210000000, 0.664152760000000 ] mass: 22.989769 - symbol: U # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 - symbol: U # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 - symbol: U # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 - symbol: U # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reciprocal_lattice: # without 2pi - [ 0.173268397951677, 0.000000000000000, 0.000000000000000 ] # a* - 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symbol: U # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 25 - symbol: U # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 26 - symbol: U # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 27 - symbol: U # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 28supercell: lattice: - [ 11.542785780000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.854672460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.790296290000001 ] # c points: - symbol: O # 1 coordinates: [ 0.303155575000000, 0.481172185000000, 0.345804760000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.803155575000000, 0.481172185000000, 0.345804760000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.303155575000000, 0.981172185000000, 0.345804760000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Na # 67 coordinates: [ 0.499868735000000, 0.527181395000000, 0.335847240000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.999868735000000, 0.527181395000000, 0.335847240000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.249868735000000, 0.222818605000000, 0.664152760000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.749868735000000, 0.222818605000000, 0.664152760000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.249868735000000, 0.722818605000000, 0.664152760000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.749868735000000, 0.722818605000000, 0.664152760000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 73 coordinates: [ 0.000131265000000, 0.277181395000000, 0.164152760000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 74 coordinates: [ 0.500131265000000, 0.277181395000000, 0.164152760000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.000131265000000, 0.777181395000000, 0.164152760000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.500131265000000, 0.777181395000000, 0.164152760000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.250131265000000, 0.472818605000000, 0.835847240000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 78 coordinates: [ 0.750131265000000, 0.472818605000000, 0.835847240000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 79 coordinates: [ 0.250131265000000, 0.972818605000000, 0.835847240000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 80 coordinates: [ 0.750131265000000, 0.972818605000000, 0.835847240000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 81 coordinates: [ 0.249868735000000, 0.027181395000000, 0.164152760000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 82 coordinates: [ 0.749868735000000, 0.027181395000000, 0.164152760000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 83 coordinates: [ 0.249868735000000, 0.527181395000000, 0.164152760000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 84 coordinates: [ 0.749868735000000, 0.527181395000000, 0.164152760000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 85 coordinates: [ 0.499868735000000, 0.222818605000000, 0.835847240000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 86 coordinates: [ 0.999868735000000, 0.222818605000000, 0.835847240000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 87 coordinates: [ 0.499868735000000, 0.722818605000000, 0.835847240000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 88 coordinates: [ 0.999868735000000, 0.722818605000000, 0.835847240000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 89 coordinates: [ 0.250131265000000, 0.277181395000000, 0.335847240000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 90 coordinates: [ 0.750131265000000, 0.277181395000000, 0.335847240000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 91 coordinates: [ 0.250131265000000, 0.777181395000000, 0.335847240000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 92 coordinates: [ 0.750131265000000, 0.777181395000000, 0.335847240000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 93 coordinates: [ 0.000131265000000, 0.472818605000000, 0.664152760000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 94 coordinates: [ 0.500131265000000, 0.472818605000000, 0.664152760000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 95 coordinates: [ 0.000131265000000, 0.972818605000000, 0.664152760000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 96 coordinates: [ 0.500131265000000, 0.972818605000000, 0.664152760000000 ] mass: 22.989769 reduced_to: 93 - symbol: U # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 101 - symbol: U # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 101 - symbol: U # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 101 - symbol: U # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 101 - symbol: U # 105 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 105 - symbol: U # 106 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 105 - symbol: U # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 105 - symbol: U # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 105 - symbol: U # 109 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 109 - symbol: U # 110 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 109 - symbol: U # 111 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 109 - symbol: U # 112 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.184921000000000, 0.095921610000000, 0.564458540000000 ] - [ 0.010683190000000, -0.985170450000000, -0.174320640000000 ] - [ 0.512501600000000, -0.190897360000000, -2.639318360000000 ]- # 2 (O) - [ -1.184921000000000, -0.095921610000000, -0.564458540000000 ] - [ -0.010683190000000, -0.985170450000000, -0.174320640000000 ] - [ -0.512501600000000, -0.190897360000000, -2.639318360000000 ]- # 3 (O) - [ -1.184921000000000, -0.095921610000000, 0.564458540000000 ] - [ -0.010683190000000, -0.985170450000000, 0.174320640000000 ] - [ 0.512501600000000, 0.190897360000000, -2.639318360000000 ]- # 4 (O) - [ -1.184921000000000, 0.095921610000000, -0.564458540000000 ] - [ 0.010683190000000, -0.985170450000000, 0.174320640000000 ] - [ -0.512501600000000, 0.190897360000000, -2.639318360000000 ]- # 5 (O) - [ -1.184921000000000, 0.095921610000000, 0.564458540000000 ] - [ 0.010683190000000, -0.985170450000000, -0.174320640000000 ] - [ 0.512501600000000, -0.190897360000000, -2.639318360000000 ]- # 6 (O) - [ -1.184921000000000, -0.095921610000000, -0.564458540000000 ] - [ -0.010683190000000, -0.985170450000000, -0.174320640000000 ] - [ -0.512501600000000, -0.190897360000000, -2.639318360000000 ]- # 7 (O) - [ -1.184921000000000, -0.095921610000000, 0.564458540000000 ] - [ -0.010683190000000, -0.985170450000000, 0.174320640000000 ] - [ 0.512501600000000, 0.190897360000000, -2.639318360000000 ]- # 8 (O) - [ -1.184921000000000, 0.095921610000000, -0.564458540000000 ] - [ 0.010683190000000, -0.985170450000000, 0.174320640000000 ] - [ -0.512501600000000, 0.190897360000000, -2.639318360000000 ]- # 9 (O) - [ -3.180049260000000, -2.203136930000000, -0.042553030000000 ] - [ -2.220769460000000, -3.350528860000000, 0.102876720000000 ] - [ -0.050562230000000, 0.064923290000000, -0.739790680000000 ]- # 10 (O) - [ -3.180049260000000, 2.203136930000000, 0.042553030000000 ] - [ 2.220769460000000, -3.350528860000000, 0.102876720000000 ] - [ 0.050562230000000, 0.064923290000000, -0.739790680000000 ]- # 11 (O) - [ -3.180049260000000, 2.203136930000000, -0.042553030000000 ] - [ 2.220769460000000, -3.350528860000000, -0.102876720000000 ] - [ -0.050562230000000, -0.064923290000000, -0.739790680000000 ]- # 12 (O) - [ -3.180049260000000, -2.203136930000000, 0.042553030000000 ] - [ -2.220769460000000, -3.350528860000000, -0.102876720000000 ] - [ 0.050562230000000, -0.064923290000000, -0.739790680000000 ]- # 13 (O) - [ -3.180049260000000, -2.203136930000000, 0.042553030000000 ] - [ -2.220769460000000, -3.350528860000000, -0.102876720000000 ] - [ 0.050562230000000, -0.064923290000000, -0.739790680000000 ]- # 14 (O) - [ -3.180049260000000, 2.203136930000000, -0.042553030000000 ] - [ 2.220769460000000, -3.350528860000000, -0.102876720000000 ] - [ -0.050562230000000, -0.064923290000000, -0.739790680000000 ]- # 15 (O) - [ -3.180049260000000, 2.203136930000000, 0.042553030000000 ] - 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