# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/4d46900e-f508-4c9a-bbcc-95fc19aacbce/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 [First-principles lattice thermal conductivity calculation for Li4UO5 / I4/m (87) / materials id 561623](https://mdr.nims.go.jp/datasets/be8f735f-ea2a-4474-8475-8c935e663be3) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4/m" number: 87 Hall_symbol: "-I 4"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, 2 ]primitive_cell: lattice: - [ -3.337401605000000, 3.337401605000000, 2.200123470000000 ] # a - [ 3.337401605000000, -3.337401605000000, 2.200123470000000 ] # b - [ 3.337401605000000, 3.337401605000000, -2.200123470000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.416089697483968, 0.814483096577334, 0.230572794061302 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.814483096577334, 0.583910302516032, 0.398393399093366 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.583910302516032, 0.185516903422666, 0.769427205938698 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.185516903422666, 0.416089697483968, 0.601606600906634 ] mass: 6.941000 - symbol: U # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 - symbol: O # 6 coordinates: [ 0.711223741660721, 0.910655399026916, 0.621879140687637 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.288776258339279, 0.089344600973084, 0.378120859312363 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.089344600973084, 0.711223741660721, 0.800568342633805 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.910655399026916, 0.288776258339279, 0.199431657366195 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.149817150938896, 0.227259972823253 ] # a* - [ 0.149817150938896, 0.000000000000000, 0.227259972823253 ] # b* - [ 0.149817150938896, 0.149817150938896, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.674803210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.674803210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.400246940000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.314483096577334, 0.916089697483968, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.583910302516032, 0.814483096577334, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.685516903422666, 0.083910302516032, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.416089697483968, 0.185516903422666, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.814483096577334, 0.416089697483968, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.083910302516032, 0.314483096577334, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.185516903422666, 0.583910302516032, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.916089697483968, 0.685516903422666, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: U # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 9 - symbol: U # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.410655399026916, 0.211223741660721, 0.500000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.589344600973084, 0.788776258339279, 0.500000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.711223741660721, 0.089344600973084, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.288776258339279, 0.910655399026916, 0.000000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.910655399026916, 0.711223741660721, 0.000000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 17 coordinates: [ 0.089344600973084, 0.288776258339279, 0.000000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 18 coordinates: [ 0.211223741660721, 0.589344600973084, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 19 coordinates: [ 0.788776258339279, 0.410655399026916, 0.500000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 15supercell: lattice: - [ 6.674803210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.674803210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.800493879999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.314483096577334, 0.916089697483968, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.314483096577334, 0.916089697483968, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.583910302516032, 0.814483096577334, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.583910302516032, 0.814483096577334, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.685516903422666, 0.083910302516032, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.685516903422666, 0.083910302516032, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.416089697483968, 0.185516903422666, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.416089697483968, 0.185516903422666, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.814483096577334, 0.416089697483968, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.814483096577334, 0.416089697483968, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.083910302516032, 0.314483096577334, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 12 coordinates: [ 0.083910302516032, 0.314483096577334, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 13 coordinates: [ 0.185516903422666, 0.583910302516032, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.185516903422666, 0.583910302516032, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 15 coordinates: [ 0.916089697483968, 0.685516903422666, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 16 coordinates: [ 0.916089697483968, 0.685516903422666, 0.750000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: U # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 17 - symbol: U # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 17 - symbol: U # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 238.028910 reduced_to: 17 - symbol: U # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 238.028910 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.410655399026916, 0.211223741660721, 0.250000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.410655399026916, 0.211223741660721, 0.750000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.589344600973084, 0.788776258339279, 0.250000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.589344600973084, 0.788776258339279, 0.750000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.711223741660721, 0.089344600973084, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.711223741660721, 0.089344600973084, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.288776258339279, 0.910655399026916, 0.000000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.288776258339279, 0.910655399026916, 0.500000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.910655399026916, 0.711223741660721, 0.000000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 32 coordinates: [ 0.910655399026916, 0.711223741660721, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 33 coordinates: [ 0.089344600973084, 0.288776258339279, 0.000000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 34 coordinates: [ 0.089344600973084, 0.288776258339279, 0.500000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 35 coordinates: [ 0.211223741660721, 0.589344600973084, 0.250000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 36 coordinates: [ 0.211223741660721, 0.589344600973084, 0.750000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 37 coordinates: [ 0.788776258339279, 0.410655399026916, 0.250000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 38 coordinates: [ 0.788776258339279, 0.410655399026916, 0.750000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 29nac: born_effective_charge: - # 1 (Li) - [ 1.003102170999999, -0.094037219000000, 0.000000000000000 ] - [ -0.149601201000000, 1.379818091000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.031120657000000 ] - # 2 (Li) - [ 1.379818091000000, 0.149601201000000, 0.000000000000000 ] - [ 0.094037219000000, 1.003102170999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.031120657000000 ] - # 3 (Li) - [ 1.003102170999999, -0.094037219000000, 0.000000000000000 ] - [ -0.149601201000000, 1.379818091000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.031120657000000 ] - # 4 (Li) - [ 1.379818091000000, 0.149601201000000, 0.000000000000000 ] - [ 0.094037219000000, 1.003102170999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.031120657000000 ] - # 5 (U) - [ 5.480722241000000, -0.102512119000000, 0.000000000000000 ] - [ 0.102512119000000, 5.480722241000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.861442417000002 ] - # 6 (O) - [ -1.483055029000000, -0.654166009000000, 0.000000000000000 ] - [ -0.593165031000000, -3.063444709000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.242796103000000 ] - # 7 (O) - [ -1.483055029000000, -0.654166009000000, 0.000000000000000 ] - [ -0.593165031000000, -3.063444709000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.242796103000000 ] - # 8 (O) - [ -3.063444709000000, 0.593165031000000, 0.000000000000000 ] - [ 0.654166009000000, -1.483055029000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.242796103000000 ] - 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