# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/96a2da34-8896-4da6-b0ef-1bfc0d205564/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 BaMg2FeH8 / P-3m1 (164) / materials id 643264](https://mdr.nims.go.jp/datasets/19263d50-a410-4d19-bf0a-514fd7cf499b) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.504133354223626, 0.000000000000000, 0.000000000000000 ] # a - [ -2.252066677111813, 3.900693906790473, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.874390530000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Mg # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.112948648108583 ] mass: 24.305000 - symbol: Mg # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.887051351891417 ] mass: 24.305000 - symbol: Fe # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 - symbol: H # 5 coordinates: [ 0.840489750265067, 0.680979500530133, 0.862345493214129 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.319020499469867, 0.159510249734933, 0.862345493214129 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.840489750265067, 0.159510249734933, 0.862345493214129 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.159510249734933, 0.319020499469867, 0.137654506785871 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.680979500530133, 0.840489750265067, 0.137654506785871 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.159510249734933, 0.840489750265067, 0.137654506785871 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.666666666666667, 0.333333333333333, 0.392863255993694 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.333333333333333, 0.666666666666667, 0.607136744006305 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.222018293277724, 0.128182321388915, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.256364642777831, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.145467441169654 ] # c*unit_cell: lattice: - [ 4.504133354223626, 0.000000000000000, 0.000000000000000 ] # a - [ -2.252066677111813, 3.900693906790473, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.874390530000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.112948648108583 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.887051351891417 ] mass: 24.305000 reduced_to: 3 - symbol: Fe # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.840489750265067, 0.680979500530133, 0.862345493214129 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.319020499469867, 0.159510249734933, 0.862345493214129 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.840489750265067, 0.159510249734933, 0.862345493214129 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.159510249734933, 0.319020499469867, 0.137654506785871 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.680979500530133, 0.840489750265067, 0.137654506785871 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.159510249734933, 0.840489750265067, 0.137654506785871 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.666666666666667, 0.333333333333333, 0.392863255993694 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.333333333333333, 0.666666666666667, 0.607136744006305 ] mass: 1.007940 reduced_to: 12supercell: lattice: - [ 9.008266708447252, 0.000000000000000, 0.000000000000000 ] # a - [ -4.504133354223626, 7.801387813580946, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.748781060000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.333333333333333, 0.166666666666666, 0.056474324054292 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.833333333333333, 0.166666666666666, 0.056474324054292 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 11 coordinates: [ 0.333333333333333, 0.666666666666667, 0.056474324054292 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 12 coordinates: [ 0.833333333333333, 0.666666666666667, 0.056474324054292 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 13 coordinates: [ 0.333333333333333, 0.166666666666666, 0.556474324054292 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 14 coordinates: [ 0.833333333333333, 0.166666666666666, 0.556474324054292 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 15 coordinates: [ 0.333333333333333, 0.666666666666667, 0.556474324054292 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 16 coordinates: [ 0.833333333333333, 0.666666666666667, 0.556474324054292 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 17 coordinates: [ 0.166666666666666, 0.333333333333333, 0.443525675945709 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.666666666666667, 0.333333333333333, 0.443525675945709 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 19 coordinates: [ 0.166666666666666, 0.833333333333333, 0.443525675945709 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 20 coordinates: [ 0.666666666666667, 0.833333333333333, 0.443525675945709 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 21 coordinates: [ 0.166666666666666, 0.333333333333333, 0.943525675945708 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 22 coordinates: [ 0.666666666666667, 0.333333333333333, 0.943525675945708 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 23 coordinates: [ 0.166666666666666, 0.833333333333333, 0.943525675945708 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 24 coordinates: [ 0.666666666666667, 0.833333333333333, 0.943525675945708 ] mass: 24.305000 reduced_to: 17 - symbol: Fe # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 25 - symbol: Fe # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 25 - symbol: Fe # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 25 - symbol: Fe # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 25 - symbol: Fe # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 25 - symbol: Fe # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 25 - symbol: Fe # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 25 - symbol: Fe # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 25 - symbol: H # 33 coordinates: [ 0.420244875132534, 0.340489750265067, 0.431172746607065 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.920244875132534, 0.340489750265067, 0.431172746607065 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.420244875132534, 0.840489750265067, 0.431172746607065 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.920244875132534, 0.840489750265067, 0.431172746607065 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.420244875132534, 0.340489750265067, 0.931172746607065 ] mass: 1.007940 reduced_to: 33 - symbol: H # 38 coordinates: [ 0.920244875132534, 0.340489750265067, 0.931172746607065 ] mass: 1.007940 reduced_to: 33 - symbol: H # 39 coordinates: [ 0.420244875132534, 0.840489750265067, 0.931172746607065 ] mass: 1.007940 reduced_to: 33 - symbol: H # 40 coordinates: [ 0.920244875132534, 0.840489750265067, 0.931172746607065 ] mass: 1.007940 reduced_to: 33 - symbol: H # 41 coordinates: [ 0.159510249734933, 0.079755124867466, 0.431172746607065 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.659510249734933, 0.079755124867466, 0.431172746607065 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.159510249734933, 0.579755124867466, 0.431172746607065 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.659510249734933, 0.579755124867466, 0.431172746607065 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.159510249734933, 0.079755124867466, 0.931172746607065 ] mass: 1.007940 reduced_to: 41 - symbol: H # 46 coordinates: [ 0.659510249734933, 0.079755124867466, 0.931172746607065 ] mass: 1.007940 reduced_to: 41 - symbol: H # 47 coordinates: [ 0.159510249734933, 0.579755124867466, 0.931172746607065 ] mass: 1.007940 reduced_to: 41 - symbol: H # 48 coordinates: [ 0.659510249734933, 0.579755124867466, 0.931172746607065 ] mass: 1.007940 reduced_to: 41 - symbol: H # 49 coordinates: [ 0.420244875132534, 0.079755124867466, 0.431172746607065 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.920244875132534, 0.079755124867466, 0.431172746607065 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.420244875132534, 0.579755124867466, 0.431172746607065 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.920244875132534, 0.579755124867466, 0.431172746607065 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.420244875132534, 0.079755124867466, 0.931172746607065 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.920244875132534, 0.079755124867466, 0.931172746607065 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.420244875132534, 0.579755124867466, 0.931172746607065 ] mass: 1.007940 reduced_to: 49 - symbol: H # 56 coordinates: [ 0.920244875132534, 0.579755124867466, 0.931172746607065 ] mass: 1.007940 reduced_to: 49 - symbol: H # 57 coordinates: [ 0.079755124867466, 0.159510249734933, 0.068827253392935 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.579755124867466, 0.159510249734933, 0.068827253392935 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.079755124867466, 0.659510249734933, 0.068827253392935 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.579755124867466, 0.659510249734933, 0.068827253392935 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.079755124867466, 0.159510249734933, 0.568827253392935 ] mass: 1.007940 reduced_to: 57 - symbol: H # 62 coordinates: [ 0.579755124867466, 0.159510249734933, 0.568827253392935 ] mass: 1.007940 reduced_to: 57 - symbol: H # 63 coordinates: [ 0.079755124867466, 0.659510249734933, 0.568827253392935 ] mass: 1.007940 reduced_to: 57 - symbol: H # 64 coordinates: [ 0.579755124867466, 0.659510249734933, 0.568827253392935 ] mass: 1.007940 reduced_to: 57 - symbol: H # 65 coordinates: [ 0.340489750265067, 0.420244875132534, 0.068827253392935 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.840489750265067, 0.420244875132534, 0.068827253392935 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.340489750265067, 0.920244875132534, 0.068827253392935 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.840489750265067, 0.920244875132534, 0.068827253392935 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.340489750265067, 0.420244875132534, 0.568827253392935 ] mass: 1.007940 reduced_to: 65 - symbol: H # 70 coordinates: [ 0.840489750265067, 0.420244875132534, 0.568827253392935 ] mass: 1.007940 reduced_to: 65 - symbol: H # 71 coordinates: [ 0.340489750265067, 0.920244875132534, 0.568827253392935 ] mass: 1.007940 reduced_to: 65 - symbol: H # 72 coordinates: [ 0.840489750265067, 0.920244875132534, 0.568827253392935 ] mass: 1.007940 reduced_to: 65 - symbol: H # 73 coordinates: [ 0.079755124867466, 0.420244875132534, 0.068827253392935 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.579755124867466, 0.420244875132534, 0.068827253392935 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.079755124867466, 0.920244875132534, 0.068827253392935 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.579755124867466, 0.920244875132534, 0.068827253392935 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.079755124867466, 0.420244875132534, 0.568827253392935 ] mass: 1.007940 reduced_to: 73 - symbol: H # 78 coordinates: [ 0.579755124867466, 0.420244875132534, 0.568827253392935 ] mass: 1.007940 reduced_to: 73 - symbol: H # 79 coordinates: [ 0.079755124867466, 0.920244875132534, 0.568827253392935 ] mass: 1.007940 reduced_to: 73 - symbol: H # 80 coordinates: [ 0.579755124867466, 0.920244875132534, 0.568827253392935 ] mass: 1.007940 reduced_to: 73 - symbol: H # 81 coordinates: [ 0.333333333333333, 0.166666666666666, 0.196431627996847 ] mass: 1.007940 reduced_to: 81 - symbol: H # 82 coordinates: [ 0.833333333333333, 0.166666666666666, 0.196431627996847 ] mass: 1.007940 reduced_to: 81 - symbol: H # 83 coordinates: [ 0.333333333333333, 0.666666666666667, 0.196431627996847 ] mass: 1.007940 reduced_to: 81 - symbol: H # 84 coordinates: [ 0.833333333333333, 0.666666666666667, 0.196431627996847 ] mass: 1.007940 reduced_to: 81 - symbol: H # 85 coordinates: [ 0.333333333333333, 0.166666666666666, 0.696431627996847 ] mass: 1.007940 reduced_to: 81 - symbol: H # 86 coordinates: [ 0.833333333333333, 0.166666666666666, 0.696431627996847 ] mass: 1.007940 reduced_to: 81 - symbol: H # 87 coordinates: [ 0.333333333333333, 0.666666666666667, 0.696431627996847 ] mass: 1.007940 reduced_to: 81 - symbol: H # 88 coordinates: [ 0.833333333333333, 0.666666666666667, 0.696431627996847 ] mass: 1.007940 reduced_to: 81 - symbol: H # 89 coordinates: [ 0.166666666666666, 0.333333333333333, 0.303568372003153 ] mass: 1.007940 reduced_to: 89 - symbol: H # 90 coordinates: [ 0.666666666666667, 0.333333333333333, 0.303568372003153 ] mass: 1.007940 reduced_to: 89 - symbol: H # 91 coordinates: [ 0.166666666666666, 0.833333333333333, 0.303568372003153 ] mass: 1.007940 reduced_to: 89 - symbol: H # 92 coordinates: [ 0.666666666666667, 0.833333333333333, 0.303568372003153 ] mass: 1.007940 reduced_to: 89 - symbol: H # 93 coordinates: [ 0.166666666666666, 0.333333333333333, 0.803568372003153 ] mass: 1.007940 reduced_to: 89 - symbol: H # 94 coordinates: [ 0.666666666666667, 0.333333333333333, 0.803568372003153 ] mass: 1.007940 reduced_to: 89 - symbol: H # 95 coordinates: [ 0.166666666666666, 0.833333333333333, 0.803568372003153 ] mass: 1.007940 reduced_to: 89 - symbol: H # 96 coordinates: [ 0.666666666666667, 0.833333333333333, 0.803568372003153 ] mass: 1.007940 reduced_to: 89nac: born_effective_charge: - # 1 (Ba) - [ 2.114314740000001, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.114314740000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.178291020000000 ] - # 2 (Mg) - [ 2.104961820000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.104961820000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.530951120000000 ] - # 3 (Mg) - [ 2.104961820000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.104961820000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.530951120000000 ] - # 4 (Fe) - [ -3.085895630000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -3.085895630000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.608927580000000 ] - # 5 (H) - [ 0.105863827288532, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.518353637288532, -0.437603977992453 ] - [ 0.000000000000000, -0.318559732357919, -0.237970490000000 ] - # 6 (H) - [ -0.362299271144266, -0.270294090904822, 0.378976161738586 ] - [ -0.270294090904828, -0.050190538855734, 0.218801988996227 ] - [ 0.275880820844733, 0.159279866178960, -0.237970490000000 ] - # 7 (H) - [ -0.362299271144266, 0.270294090904822, -0.378976161738586 ] - [ 0.270294090904828, -0.050190538855734, 0.218801988996227 ] - [ -0.275880820844733, 0.159279866178960, -0.237970490000000 ] - # 8 (H) - [ 0.105863827288532, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.518353637288532, -0.437603977992453 ] - [ 0.000000000000000, -0.318559732357919, -0.237970490000000 ] - # 9 (H) - [ -0.362299271144266, -0.270294090904822, 0.378976161738586 ] - [ -0.270294090904828, -0.050190538855734, 0.218801988996227 ] - [ 0.275880820844733, 0.159279866178960, -0.237970490000000 ] - # 10 (H) - [ -0.362299271144266, 0.270294090904822, -0.378976161738586 ] - [ 0.270294090904828, -0.050190538855734, 0.218801988996227 ] - [ -0.275880820844733, 0.159279866178960, -0.237970490000000 ] - # 11 (H) - [ -1.000436660000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.000436660000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.101721370000000 ] - # 12 (H) - [ -1.000436660000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.000436660000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.101721370000000 ] dielectric_constant: - [ 4.959873289999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.959873289999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.911566020000001 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - 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