# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/e0d7ca6a-c6e3-4adf-9fae-0d435ab30647/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 PrGaO3 / Pnma (62) / materials id 4535](https://mdr.nims.go.jp/datasets/86d8afcc-35e8-4dc7-afc0-6e75f2f151c6) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"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: - [ 5.519738280000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: O # 10 coordinates: [ 0.016707620494399, 0.750000000000000, 0.579526996263716 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.983292379505601, 0.250000000000000, 0.420473003736284 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.516707620494399, 0.750000000000000, 0.920473003736284 ] mass: 15.999400 - symbol: Ga # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Pr # 17 coordinates: [ 0.956776300117753, 0.750000000000000, 0.010688077887355 ] mass: 140.907650 - symbol: Pr # 18 coordinates: [ 0.543223699882247, 0.250000000000000, 0.510688077887355 ] mass: 140.907650 - symbol: Pr # 19 coordinates: [ 0.456776300117753, 0.750000000000000, 0.489311922112645 ] mass: 140.907650 - symbol: Pr # 20 coordinates: [ 0.043223699882247, 0.250000000000000, 0.989311922112645 ] mass: 140.907650 reciprocal_lattice: # without 2pi - [ 0.181168010016591, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.129236635381062, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.183492588049024 ] # c*unit_cell: lattice: - [ 5.519738280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.737744000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.449811410000000 ] # c points: - symbol: O # 1 coordinates: [ 0.287109662839182, 0.456957354250619, 0.713977894833687 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.212890337160818, 0.543042645749381, 0.213977894833687 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.787109662839182, 0.043042645749381, 0.786022105166313 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.712890337160818, 0.956957354250619, 0.286022105166313 ] mass: 15.999400 reduced_to: 4 - 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symbol: Ga # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 14 - symbol: Ga # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 16 - symbol: Pr # 17 coordinates: [ 0.956776300117753, 0.750000000000000, 0.010688077887355 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 18 coordinates: [ 0.543223699882247, 0.250000000000000, 0.510688077887355 ] mass: 140.907650 reduced_to: 18 - symbol: Pr # 19 coordinates: [ 0.456776300117753, 0.750000000000000, 0.489311922112645 ] mass: 140.907650 reduced_to: 19 - symbol: Pr # 20 coordinates: [ 0.043223699882247, 0.250000000000000, 0.989311922112645 ] mass: 140.907650 reduced_to: 20supercell: lattice: - [ 11.039476560000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.737744000000000, 0.000000000000000 ] # b - 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symbol: O # 27 coordinates: [ 0.106445168580409, 0.956957354250619, 0.606988947416844 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.606445168580409, 0.956957354250619, 0.606988947416844 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.143554831419591, 0.043042645749381, 0.356988947416844 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.643554831419591, 0.043042645749381, 0.356988947416844 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.143554831419591, 0.043042645749381, 0.856988947416844 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.643554831419591, 0.043042645749381, 0.856988947416844 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.241646189752800, 0.250000000000000, 0.039763498131858 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.741646189752800, 0.250000000000000, 0.039763498131858 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.241646189752800, 0.250000000000000, 0.539763498131858 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.741646189752800, 0.250000000000000, 0.539763498131858 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.008353810247200, 0.750000000000000, 0.289763498131858 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.508353810247200, 0.750000000000000, 0.289763498131858 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.008353810247200, 0.750000000000000, 0.789763498131858 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.508353810247200, 0.750000000000000, 0.789763498131858 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.491646189752800, 0.250000000000000, 0.210236501868142 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.991646189752800, 0.250000000000000, 0.210236501868142 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.491646189752800, 0.250000000000000, 0.710236501868142 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.991646189752800, 0.250000000000000, 0.710236501868142 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.258353810247200, 0.750000000000000, 0.460236501868142 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.758353810247200, 0.750000000000000, 0.460236501868142 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.258353810247200, 0.750000000000000, 0.960236501868142 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.758353810247200, 0.750000000000000, 0.960236501868142 ] mass: 15.999400 reduced_to: 45 - symbol: Ga # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 53 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 54 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 58 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 59 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 60 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 64 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 61 - symbol: Pr # 65 coordinates: [ 0.478388150058877, 0.750000000000000, 0.005344038943677 ] mass: 140.907650 reduced_to: 65 - symbol: Pr # 66 coordinates: [ 0.978388150058876, 0.750000000000000, 0.005344038943677 ] mass: 140.907650 reduced_to: 65 - symbol: Pr # 67 coordinates: [ 0.478388150058877, 0.750000000000000, 0.505344038943678 ] mass: 140.907650 reduced_to: 65 - symbol: Pr # 68 coordinates: [ 0.978388150058876, 0.750000000000000, 0.505344038943678 ] mass: 140.907650 reduced_to: 65 - symbol: Pr # 69 coordinates: [ 0.271611849941123, 0.250000000000000, 0.255344038943678 ] mass: 140.907650 reduced_to: 69 - symbol: Pr # 70 coordinates: [ 0.771611849941124, 0.250000000000000, 0.255344038943678 ] mass: 140.907650 reduced_to: 69 - symbol: Pr # 71 coordinates: [ 0.271611849941123, 0.250000000000000, 0.755344038943678 ] mass: 140.907650 reduced_to: 69 - symbol: Pr # 72 coordinates: [ 0.771611849941124, 0.250000000000000, 0.755344038943678 ] mass: 140.907650 reduced_to: 69 - symbol: Pr # 73 coordinates: [ 0.228388150058876, 0.750000000000000, 0.244655961056323 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 74 coordinates: [ 0.728388150058876, 0.750000000000000, 0.244655961056323 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 75 coordinates: [ 0.228388150058876, 0.750000000000000, 0.744655961056322 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 76 coordinates: [ 0.728388150058876, 0.750000000000000, 0.744655961056322 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 77 coordinates: [ 0.021611849941124, 0.250000000000000, 0.494655961056322 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 78 coordinates: [ 0.521611849941124, 0.250000000000000, 0.494655961056322 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 79 coordinates: [ 0.021611849941124, 0.250000000000000, 0.994655961056322 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 80 coordinates: [ 0.521611849941124, 0.250000000000000, 0.994655961056322 ] mass: 140.907650 reduced_to: 77nac: born_effective_charge: - # 1 (O) - [ -2.593656458000000, 0.067838220000000, -0.160567680000000 ] - [ 0.111661090000000, -2.295456940000000, 0.084812500000000 ] - [ -0.134473560000000, 0.119759050000000, -2.530537180000000 ] - # 2 (O) - [ -2.593656458000000, 0.067838220000000, 0.160567680000000 ] - [ 0.111661090000000, -2.295456940000000, -0.084812500000000 ] - [ 0.134473560000000, -0.119759050000000, -2.530537180000000 ] - # 3 (O) - [ -2.593656458000000, -0.067838220000000, 0.160567680000000 ] - [ -0.111661090000000, -2.295456940000000, 0.084812500000000 ] - [ 0.134473560000000, 0.119759050000000, -2.530537180000000 ] - # 4 (O) - [ -2.593656458000000, -0.067838220000000, -0.160567680000000 ] - [ -0.111661090000000, -2.295456940000000, -0.084812500000000 ] - [ -0.134473560000000, -0.119759050000000, -2.530537180000000 ] - # 5 (O) - [ -2.593656458000000, 0.067838220000000, -0.160567680000000 ] - [ 0.111661090000000, -2.295456940000000, 0.084812500000000 ] - [ -0.134473560000000, 0.119759050000000, -2.530537180000000 ] - # 6 (O) - [ -2.593656458000000, 0.067838220000000, 0.160567680000000 ] - [ 0.111661090000000, -2.295456940000000, -0.084812500000000 ] - [ 0.134473560000000, -0.119759050000000, -2.530537180000000 ] - # 7 (O) - [ -2.593656458000000, -0.067838220000000, 0.160567680000000 ] - [ -0.111661090000000, -2.295456940000000, 0.084812500000000 ] - [ 0.134473560000000, 0.119759050000000, -2.530537180000000 ] - # 8 (O) - [ -2.593656458000000, -0.067838220000000, -0.160567680000000 ] - [ -0.111661090000000, -2.295456940000000, -0.084812500000000 ] - [ -0.134473560000000, -0.119759050000000, -2.530537180000000 ] - # 9 (O) - [ -2.221882448000000, 0.000000000000000, -0.218267450000000 ] - [ 0.000000000000000, -2.663812029999999, 0.000000000000000 ] - [ -0.271616350000000, 0.000000000000000, -2.544155500000000 ] - # 10 (O) - [ -2.221882448000000, 0.000000000000000, 0.218267450000000 ] - [ 0.000000000000000, -2.663812029999999, 0.000000000000000 ] - [ 0.271616350000000, 0.000000000000000, -2.544155500000000 ] - # 11 (O) - [ -2.221882448000000, 0.000000000000000, 0.218267450000000 ] - [ 0.000000000000000, -2.663812029999999, 0.000000000000000 ] - [ 0.271616350000000, 0.000000000000000, -2.544155500000000 ] - # 12 (O) - [ -2.221882448000000, 0.000000000000000, -0.218267450000000 ] - [ 0.000000000000000, -2.663812029999999, 0.000000000000000 ] - [ -0.271616350000000, 0.000000000000000, -2.544155500000000 ] - # 13 (Ga) - [ 3.318642912000000, 0.104877640000000, 0.112028400000000 ] - [ 0.011889150000000, 3.359177860000000, -0.116265890000000 ] - [ 0.082038620000000, -0.052555520000000, 3.321535520000000 ] - # 14 (Ga) - [ 3.318642912000000, 0.104877640000000, -0.112028400000000 ] - [ 0.011889150000000, 3.359177860000000, 0.116265890000000 ] - [ -0.082038620000000, 0.052555520000000, 3.321535520000000 ] - # 15 (Ga) - [ 3.318642912000000, -0.104877640000000, -0.112028400000000 ] - [ -0.011889150000000, 3.359177860000000, -0.116265890000000 ] - [ -0.082038620000000, -0.052555520000000, 3.321535520000000 ] - # 16 (Ga) - [ 3.318642912000000, -0.104877640000000, 0.112028400000000 ] - [ -0.011889150000000, 3.359177860000000, 0.116265890000000 ] - [ 0.082038620000000, 0.052555520000000, 3.321535520000000 ] - # 17 (Pr) - [ 4.090552451999999, 0.000000000000000, 0.054084380000000 ] - [ 0.000000000000000, 3.895548049999999, 0.000000000000000 ] - [ 0.250562660000000, 0.000000000000000, 4.283694339999999 ] - # 18 (Pr) - [ 4.090552451999999, 0.000000000000000, -0.054084380000000 ] - [ 0.000000000000000, 3.895548049999999, 0.000000000000000 ] - [ -0.250562660000000, 0.000000000000000, 4.283694339999999 ] - # 19 (Pr) - [ 4.090552451999999, 0.000000000000000, -0.054084380000000 ] - [ 0.000000000000000, 3.895548049999999, 0.000000000000000 ] - [ -0.250562660000000, 0.000000000000000, 4.283694339999999 ] - # 20 (Pr) - [ 4.090552451999999, 0.000000000000000, 0.054084380000000 ] - [ 0.000000000000000, 3.895548049999999, 0.000000000000000 ] - [ 0.250562660000000, 0.000000000000000, 4.283694339999999 ] dielectric_constant: - [ 4.893465240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.800374390000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.981529630000000 ] 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: [ 25, 26, 27, 28, 29, 30 ] - atom: 2 pair_distance: 5.51973828 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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