# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/7cedad06-d6c9-4fee-b65d-2ccb6872eff1/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 Na5InO4 / Pmmn (59) / materials id 8840](https://mdr.nims.go.jp/datasets/13cdd21f-6a8f-4470-b025-1a667f8c8d48) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pmmn" number: 59 Hall_symbol: "P 2 2ab -1ab"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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.372759769999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.611956330000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.474782560000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.233063058004224, 0.017845039028273 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.766936941995776, 0.017845039028273 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.761446254268978, 0.000000000000000, 0.421481290043682 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.238553745731022, 0.000000000000000, 0.421481290043682 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.261446254268978, 0.500000000000000, 0.578518709956318 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.738553745731022, 0.500000000000000, 0.578518709956318 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.266936941995776, 0.982154960971727 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.733063058004224, 0.982154960971727 ] mass: 15.999400 - symbol: Na # 9 coordinates: [ 0.739658634692882, 0.694228849291462, 0.255698079489576 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.239658634692882, 0.805771150708538, 0.744301920510424 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.805059882116103 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.194940117883897 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.260341365307118, 0.694228849291462, 0.255698079489576 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.739658634692882, 0.305771150708538, 0.255698079489576 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.760341365307118, 0.805771150708538, 0.744301920510424 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.239658634692882, 0.194228849291462, 0.744301920510424 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.760341365307118, 0.194228849291462, 0.744301920510424 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.260341365307118, 0.305771150708538, 0.255698079489576 ] mass: 22.989769 - symbol: In # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.220742895754217 ] mass: 114.818000 - symbol: In # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.779257104245783 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ 0.135634420650600, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.131372272336723, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.182655656008373 ] # c*unit_cell: lattice: - [ 7.372759769999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.611956330000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.474782560000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.233063058004224, 0.017845039028273 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.766936941995776, 0.017845039028273 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.761446254268978, 0.000000000000000, 0.421481290043682 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.238553745731022, 0.000000000000000, 0.421481290043682 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.261446254268978, 0.500000000000000, 0.578518709956318 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.738553745731022, 0.500000000000000, 0.578518709956318 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.266936941995776, 0.982154960971727 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.733063058004224, 0.982154960971727 ] mass: 15.999400 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.739658634692882, 0.694228849291462, 0.255698079489576 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.239658634692882, 0.805771150708538, 0.744301920510424 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.805059882116103 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.194940117883897 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.260341365307118, 0.694228849291462, 0.255698079489576 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.739658634692882, 0.305771150708538, 0.255698079489576 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.760341365307118, 0.805771150708538, 0.744301920510424 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.239658634692882, 0.194228849291462, 0.744301920510424 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.760341365307118, 0.194228849291462, 0.744301920510424 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.260341365307118, 0.305771150708538, 0.255698079489576 ] mass: 22.989769 reduced_to: 18 - symbol: In # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.220742895754217 ] mass: 114.818000 reduced_to: 19 - symbol: In # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.779257104245783 ] mass: 114.818000 reduced_to: 20supercell: lattice: - [ 14.745519539999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.611956330000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.949565120000001 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.233063058004224, 0.008922519514136 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.233063058004224, 0.008922519514136 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.233063058004224, 0.508922519514136 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.233063058004224, 0.508922519514136 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.766936941995776, 0.008922519514136 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.766936941995776, 0.008922519514136 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.766936941995776, 0.508922519514136 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.766936941995776, 0.508922519514136 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.380723127134489, 0.000000000000000, 0.210740645021841 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.880723127134489, 0.000000000000000, 0.210740645021841 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.380723127134489, 0.000000000000000, 0.710740645021841 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.880723127134489, 0.000000000000000, 0.710740645021841 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.119276872865511, 0.000000000000000, 0.210740645021841 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.619276872865511, 0.000000000000000, 0.210740645021841 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.119276872865511, 0.000000000000000, 0.710740645021841 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.619276872865511, 0.000000000000000, 0.710740645021841 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.130723127134489, 0.500000000000000, 0.289259354978159 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.630723127134489, 0.500000000000000, 0.289259354978159 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.130723127134489, 0.500000000000000, 0.789259354978159 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.630723127134489, 0.500000000000000, 0.789259354978159 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.369276872865511, 0.500000000000000, 0.289259354978159 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.869276872865511, 0.500000000000000, 0.289259354978159 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.369276872865511, 0.500000000000000, 0.789259354978159 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.869276872865511, 0.500000000000000, 0.789259354978159 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.250000000000000, 0.266936941995776, 0.491077480485864 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.750000000000000, 0.266936941995776, 0.491077480485864 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.250000000000000, 0.266936941995776, 0.991077480485864 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.750000000000000, 0.266936941995776, 0.991077480485864 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.250000000000000, 0.733063058004224, 0.491077480485864 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.750000000000000, 0.733063058004224, 0.491077480485864 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.250000000000000, 0.733063058004224, 0.991077480485864 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.750000000000000, 0.733063058004224, 0.991077480485864 ] mass: 15.999400 reduced_to: 29 - symbol: Na # 33 coordinates: [ 0.369829317346441, 0.694228849291462, 0.127849039744788 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.869829317346441, 0.694228849291462, 0.127849039744788 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.369829317346441, 0.694228849291462, 0.627849039744788 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.869829317346441, 0.694228849291462, 0.627849039744788 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.119829317346441, 0.805771150708538, 0.372150960255212 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.619829317346441, 0.805771150708538, 0.372150960255212 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.119829317346441, 0.805771150708538, 0.872150960255212 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.619829317346441, 0.805771150708538, 0.872150960255212 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.402529941058052 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.500000000000000, 0.500000000000000, 0.402529941058052 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.902529941058052 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.902529941058052 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.097470058941949 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.097470058941949 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 47 coordinates: [ 0.250000000000000, 0.000000000000000, 0.597470058941948 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 48 coordinates: [ 0.750000000000000, 0.000000000000000, 0.597470058941948 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 49 coordinates: [ 0.130170682653559, 0.694228849291462, 0.127849039744788 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.630170682653559, 0.694228849291462, 0.127849039744788 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.130170682653559, 0.694228849291462, 0.627849039744788 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.630170682653559, 0.694228849291462, 0.627849039744788 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.369829317346441, 0.305771150708538, 0.127849039744788 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.869829317346441, 0.305771150708538, 0.127849039744788 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.369829317346441, 0.305771150708538, 0.627849039744788 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.869829317346441, 0.305771150708538, 0.627849039744788 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.380170682653559, 0.805771150708538, 0.372150960255212 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.880170682653559, 0.805771150708538, 0.372150960255212 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.380170682653559, 0.805771150708538, 0.872150960255212 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.880170682653559, 0.805771150708538, 0.872150960255212 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.119829317346441, 0.194228849291462, 0.372150960255212 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.619829317346441, 0.194228849291462, 0.372150960255212 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.119829317346441, 0.194228849291462, 0.872150960255212 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.619829317346441, 0.194228849291462, 0.872150960255212 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 65 coordinates: [ 0.380170682653559, 0.194228849291462, 0.372150960255212 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.880170682653559, 0.194228849291462, 0.372150960255212 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.380170682653559, 0.194228849291462, 0.872150960255212 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.880170682653559, 0.194228849291462, 0.872150960255212 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.130170682653559, 0.305771150708538, 0.127849039744788 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.630170682653559, 0.305771150708538, 0.127849039744788 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.130170682653559, 0.305771150708538, 0.627849039744788 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.630170682653559, 0.305771150708538, 0.627849039744788 ] mass: 22.989769 reduced_to: 69 - symbol: In # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.110371447877108 ] mass: 114.818000 reduced_to: 73 - symbol: In # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.110371447877108 ] mass: 114.818000 reduced_to: 73 - symbol: In # 75 coordinates: [ 0.000000000000000, 0.000000000000000, 0.610371447877109 ] mass: 114.818000 reduced_to: 73 - symbol: In # 76 coordinates: [ 0.500000000000000, 0.000000000000000, 0.610371447877109 ] mass: 114.818000 reduced_to: 73 - symbol: In # 77 coordinates: [ 0.250000000000000, 0.500000000000000, 0.389628552122891 ] mass: 114.818000 reduced_to: 77 - symbol: In # 78 coordinates: [ 0.750000000000000, 0.500000000000000, 0.389628552122891 ] mass: 114.818000 reduced_to: 77 - symbol: In # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.889628552122891 ] mass: 114.818000 reduced_to: 77 - symbol: In # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.889628552122891 ] mass: 114.818000 reduced_to: 77nac: born_effective_charge: - # 1 (O) - [ -1.575292181000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.061050538000000, 0.397506170000000 ] - [ 0.000000000000000, 0.345021840000000, -1.682990749000000 ] - # 2 (O) - [ -1.575292181000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.061050538000000, -0.397506170000000 ] - [ 0.000000000000000, -0.345021840000000, -1.682990749000000 ] - # 3 (O) - [ -1.957196681000000, 0.000000000000000, 0.315153040000000 ] - [ 0.000000000000000, -1.587332088000000, 0.000000000000000 ] - [ 0.248171780000000, -0.000000000000000, -1.752720089000000 ] - # 4 (O) - [ -1.957196681000000, 0.000000000000000, -0.315153040000000 ] - [ 0.000000000000000, -1.587332088000000, 0.000000000000000 ] - [ -0.248171780000000, -0.000000000000000, -1.752720089000000 ] - # 5 (O) - [ -1.957196681000000, 0.000000000000000, -0.315153040000000 ] - [ 0.000000000000000, -1.587332088000000, 0.000000000000000 ] - [ -0.248171780000000, -0.000000000000000, -1.752720089000000 ] - # 6 (O) - [ -1.957196681000000, 0.000000000000000, 0.315153040000000 ] - [ 0.000000000000000, -1.587332088000000, 0.000000000000000 ] - [ 0.248171780000000, -0.000000000000000, -1.752720089000000 ] - # 7 (O) - [ -1.575292181000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.061050538000000, 0.397506170000000 ] - [ 0.000000000000000, 0.345021840000000, -1.682990749000000 ] - # 8 (O) - [ -1.575292181000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.061050538000000, -0.397506170000000 ] - [ 0.000000000000000, -0.345021840000000, -1.682990749000000 ] - # 9 (Na) - [ 0.915631389000000, 0.159486510000000, -0.016316060000000 ] - [ 0.161862170000000, 0.967699652000000, 0.003245530000000 ] - [ 0.091057360000000, -0.076911200000000, 0.984262841000000 ] - # 10 (Na) - [ 0.915631389000000, -0.159486510000000, 0.016316060000000 ] - [ -0.161862170000000, 0.967699652000000, 0.003245530000000 ] - [ -0.091057360000000, -0.076911200000000, 0.984262841000000 ] - # 11 (Na) - [ 1.084917599000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.104863402000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.824378701000001 ] - # 12 (Na) - [ 1.084917599000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.104863402000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.824378701000001 ] - # 13 (Na) - [ 0.915631389000000, -0.159486510000000, 0.016316060000000 ] - [ -0.161862170000000, 0.967699652000000, 0.003245530000000 ] - [ -0.091057360000000, -0.076911200000000, 0.984262841000000 ] - # 14 (Na) - [ 0.915631389000000, -0.159486510000000, -0.016316060000000 ] - [ -0.161862170000000, 0.967699652000000, -0.003245530000000 ] - [ 0.091057360000000, 0.076911200000000, 0.984262841000000 ] - # 15 (Na) - [ 0.915631389000000, 0.159486510000000, -0.016316060000000 ] - [ 0.161862170000000, 0.967699652000000, 0.003245530000000 ] - [ 0.091057360000000, -0.076911200000000, 0.984262841000000 ] - # 16 (Na) - [ 0.915631389000000, 0.159486510000000, 0.016316060000000 ] - [ 0.161862170000000, 0.967699652000000, -0.003245530000000 ] - [ -0.091057360000000, 0.076911200000000, 0.984262841000000 ] - # 17 (Na) - [ 0.915631389000000, -0.159486510000000, -0.016316060000000 ] - [ -0.161862170000000, 0.967699652000000, -0.003245530000000 ] - [ 0.091057360000000, 0.076911200000000, 0.984262841000000 ] - # 18 (Na) - [ 0.915631389000000, 0.159486510000000, 0.016316060000000 ] - [ 0.161862170000000, 0.967699652000000, -0.003245530000000 ] - [ -0.091057360000000, 0.076911200000000, 0.984262841000000 ] - # 19 (In) - [ 2.317534569000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.321103242000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.109991611000000 ] - # 20 (In) - [ 2.317534569000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.321103242000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.109991611000000 ] dielectric_constant: - [ 3.273944340000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.337802930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.193037830000001 ] 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: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 31, 32, 33, 34, 35, 36 ] - atom: 2 pair_distance: 7.37275977 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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