# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/12cce29c-9bcd-4722-b85b-3b2f96f61b66/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 In3Te3I / Pnma (62) / materials id 616327](https://mdr.nims.go.jp/datasets/6bf99432-554a-45d8-8aef-2e5fa1e3024e) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 11.566663500000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.314673619999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.704818159999999 ] # c points: - symbol: In # 1 coordinates: [ 0.818738060000000, 0.250000000000000, 0.485910730000000 ] mass: 114.818000 - symbol: In # 2 coordinates: [ 0.348426060000000, 0.250000000000000, 0.366581350000000 ] mass: 114.818000 - symbol: In # 3 coordinates: [ 0.943548320000000, 0.250000000000000, 0.606394230000000 ] mass: 114.818000 - symbol: In # 4 coordinates: [ 0.056451680000000, 0.750000000000000, 0.393605770000000 ] mass: 114.818000 - symbol: In # 5 coordinates: [ 0.181261940000000, 0.750000000000000, 0.514089270000000 ] mass: 114.818000 - symbol: In # 6 coordinates: [ 0.556451680000000, 0.750000000000000, 0.106394230000000 ] mass: 114.818000 - symbol: In # 7 coordinates: [ 0.651573940000000, 0.750000000000000, 0.633418650000000 ] mass: 114.818000 - symbol: In # 8 coordinates: [ 0.443548320000000, 0.250000000000000, 0.893605770000000 ] mass: 114.818000 - symbol: In # 9 coordinates: [ 0.681261940000000, 0.750000000000000, 0.985910730000000 ] mass: 114.818000 - symbol: In # 10 coordinates: [ 0.318738060000000, 0.250000000000000, 0.014089270000000 ] mass: 114.818000 - symbol: In # 11 coordinates: [ 0.848426060000000, 0.250000000000000, 0.133418650000000 ] mass: 114.818000 - symbol: In # 12 coordinates: [ 0.151573940000000, 0.750000000000000, 0.866581350000000 ] mass: 114.818000 - symbol: Te # 13 coordinates: [ 0.242357690000000, 0.750000000000000, 0.298214540000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.155709110000000, 0.750000000000000, 0.008989510000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.844290890000000, 0.250000000000000, 0.991010490000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.344290890000000, 0.250000000000000, 0.508989510000000 ] mass: 127.600000 - symbol: Te # 17 coordinates: [ 0.655709110000000, 0.750000000000000, 0.491010490000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.911504870000000, 0.250000000000000, 0.353205380000000 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.411504870000000, 0.250000000000000, 0.146794620000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.257642310000000, 0.250000000000000, 0.798214540000000 ] mass: 127.600000 - symbol: Te # 21 coordinates: [ 0.588495130000000, 0.750000000000000, 0.853205380000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.088495130000000, 0.750000000000000, 0.646794620000000 ] mass: 127.600000 - symbol: Te # 23 coordinates: [ 0.742357690000000, 0.750000000000000, 0.201785460000000 ] mass: 127.600000 - symbol: Te # 24 coordinates: [ 0.757642310000000, 0.250000000000000, 0.701785460000000 ] mass: 127.600000 - symbol: I # 25 coordinates: [ 0.075244920000000, 0.250000000000000, 0.173864700000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.924755080000000, 0.750000000000000, 0.826135300000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.575244920000000, 0.250000000000000, 0.326135300000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.424755080000000, 0.750000000000000, 0.673864700000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.086455355081437, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.231767240832460, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.050749009297125 ] # c*unit_cell: lattice: - [ 11.566663500000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.314673620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.704818159999999 ] # c points: - symbol: In # 1 coordinates: [ 0.818738060000000, 0.250000000000000, 0.485910730000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 2 coordinates: [ 0.348426060000000, 0.250000000000000, 0.366581350000000 ] mass: 114.818000 reduced_to: 2 - symbol: In # 3 coordinates: [ 0.943548320000000, 0.250000000000000, 0.606394230000000 ] mass: 114.818000 reduced_to: 3 - symbol: In # 4 coordinates: [ 0.056451680000000, 0.750000000000000, 0.393605770000000 ] mass: 114.818000 reduced_to: 4 - symbol: In # 5 coordinates: [ 0.181261940000000, 0.750000000000000, 0.514089270000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 6 coordinates: [ 0.556451680000000, 0.750000000000000, 0.106394230000000 ] mass: 114.818000 reduced_to: 6 - symbol: In # 7 coordinates: [ 0.651573940000000, 0.750000000000000, 0.633418650000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 8 coordinates: [ 0.443548320000000, 0.250000000000000, 0.893605770000000 ] mass: 114.818000 reduced_to: 8 - symbol: In # 9 coordinates: [ 0.681261940000000, 0.750000000000000, 0.985910730000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 10 coordinates: [ 0.318738060000000, 0.250000000000000, 0.014089270000000 ] mass: 114.818000 reduced_to: 10 - symbol: In # 11 coordinates: [ 0.848426060000000, 0.250000000000000, 0.133418650000000 ] mass: 114.818000 reduced_to: 11 - symbol: In # 12 coordinates: [ 0.151573940000000, 0.750000000000000, 0.866581350000000 ] mass: 114.818000 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.242357690000000, 0.750000000000000, 0.298214540000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.155709110000000, 0.750000000000000, 0.008989510000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.844290890000000, 0.250000000000000, 0.991010490000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.344290890000000, 0.250000000000000, 0.508989510000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.655709110000000, 0.750000000000000, 0.491010490000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.911504870000000, 0.250000000000000, 0.353205380000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.411504870000000, 0.250000000000000, 0.146794620000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.257642310000000, 0.250000000000000, 0.798214540000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.588495130000000, 0.750000000000000, 0.853205380000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.088495130000000, 0.750000000000000, 0.646794620000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.742357690000000, 0.750000000000000, 0.201785460000000 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 24 coordinates: [ 0.757642310000000, 0.250000000000000, 0.701785460000000 ] mass: 127.600000 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.075244920000000, 0.250000000000000, 0.173864700000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.924755080000000, 0.750000000000000, 0.826135300000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.575244920000000, 0.250000000000000, 0.326135300000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.424755080000000, 0.750000000000000, 0.673864700000000 ] mass: 126.904470 reduced_to: 28supercell: lattice: - [ 11.566663500000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.944020859999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.704818159999999 ] # c points: - symbol: In # 1 coordinates: [ 0.818738060000000, 0.083333333333333, 0.485910730000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 2 coordinates: [ 0.818738060000000, 0.416666666666667, 0.485910730000000 ] mass: 114.818000 reduced_to: 1 - 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symbol: In # 21 coordinates: [ 0.651573940000000, 0.916666666666667, 0.633418650000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 22 coordinates: [ 0.443548320000000, 0.083333333333333, 0.893605770000000 ] mass: 114.818000 reduced_to: 22 - symbol: In # 23 coordinates: [ 0.443548320000000, 0.416666666666667, 0.893605770000000 ] mass: 114.818000 reduced_to: 22 - symbol: In # 24 coordinates: [ 0.443548320000000, 0.750000000000000, 0.893605770000000 ] mass: 114.818000 reduced_to: 22 - symbol: In # 25 coordinates: [ 0.681261940000000, 0.250000000000000, 0.985910730000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 26 coordinates: [ 0.681261940000000, 0.583333333333333, 0.985910730000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 27 coordinates: [ 0.681261940000000, 0.916666666666667, 0.985910730000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 28 coordinates: [ 0.318738060000000, 0.083333333333333, 0.014089270000000 ] mass: 114.818000 reduced_to: 28 - symbol: In # 29 coordinates: [ 0.318738060000000, 0.416666666666667, 0.014089270000000 ] mass: 114.818000 reduced_to: 28 - symbol: In # 30 coordinates: [ 0.318738060000000, 0.750000000000000, 0.014089270000000 ] mass: 114.818000 reduced_to: 28 - symbol: In # 31 coordinates: [ 0.848426060000000, 0.083333333333333, 0.133418650000000 ] mass: 114.818000 reduced_to: 31 - symbol: In # 32 coordinates: [ 0.848426060000000, 0.416666666666667, 0.133418650000000 ] mass: 114.818000 reduced_to: 31 - symbol: In # 33 coordinates: [ 0.848426060000000, 0.750000000000000, 0.133418650000000 ] mass: 114.818000 reduced_to: 31 - symbol: In # 34 coordinates: [ 0.151573940000000, 0.250000000000000, 0.866581350000000 ] mass: 114.818000 reduced_to: 34 - symbol: In # 35 coordinates: [ 0.151573940000000, 0.583333333333333, 0.866581350000000 ] mass: 114.818000 reduced_to: 34 - symbol: In # 36 coordinates: [ 0.151573940000000, 0.916666666666667, 0.866581350000000 ] mass: 114.818000 reduced_to: 34 - symbol: Te # 37 coordinates: [ 0.242357690000000, 0.250000000000000, 0.298214540000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.242357690000000, 0.583333333333333, 0.298214540000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.242357690000000, 0.916666666666667, 0.298214540000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.155709110000000, 0.250000000000000, 0.008989510000000 ] mass: 127.600000 reduced_to: 40 - symbol: Te # 41 coordinates: [ 0.155709110000000, 0.583333333333333, 0.008989510000000 ] mass: 127.600000 reduced_to: 40 - symbol: Te # 42 coordinates: [ 0.155709110000000, 0.916666666666667, 0.008989510000000 ] mass: 127.600000 reduced_to: 40 - symbol: Te # 43 coordinates: [ 0.844290890000000, 0.083333333333333, 0.991010490000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 44 coordinates: [ 0.844290890000000, 0.416666666666667, 0.991010490000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 45 coordinates: [ 0.844290890000000, 0.750000000000000, 0.991010490000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 46 coordinates: [ 0.344290890000000, 0.083333333333333, 0.508989510000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 47 coordinates: [ 0.344290890000000, 0.416666666666667, 0.508989510000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 48 coordinates: [ 0.344290890000000, 0.750000000000000, 0.508989510000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 49 coordinates: [ 0.655709110000000, 0.250000000000000, 0.491010490000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.655709110000000, 0.583333333333333, 0.491010490000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.655709110000000, 0.916666666666667, 0.491010490000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.911504870000000, 0.083333333333333, 0.353205380000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 53 coordinates: [ 0.911504870000000, 0.416666666666667, 0.353205380000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 54 coordinates: [ 0.911504870000000, 0.750000000000000, 0.353205380000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 55 coordinates: [ 0.411504870000000, 0.083333333333333, 0.146794620000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.411504870000000, 0.416666666666667, 0.146794620000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.411504870000000, 0.750000000000000, 0.146794620000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.257642310000000, 0.083333333333333, 0.798214540000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 59 coordinates: [ 0.257642310000000, 0.416666666666667, 0.798214540000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 60 coordinates: [ 0.257642310000000, 0.750000000000000, 0.798214540000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 61 coordinates: [ 0.588495130000000, 0.250000000000000, 0.853205380000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.588495130000000, 0.583333333333333, 0.853205380000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.588495130000000, 0.916666666666667, 0.853205380000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.088495130000000, 0.250000000000000, 0.646794620000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 65 coordinates: [ 0.088495130000000, 0.583333333333333, 0.646794620000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 66 coordinates: [ 0.088495130000000, 0.916666666666667, 0.646794620000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 67 coordinates: [ 0.742357690000000, 0.250000000000000, 0.201785460000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 68 coordinates: [ 0.742357690000000, 0.583333333333333, 0.201785460000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 69 coordinates: [ 0.742357690000000, 0.916666666666667, 0.201785460000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 70 coordinates: [ 0.757642310000000, 0.083333333333333, 0.701785460000000 ] mass: 127.600000 reduced_to: 70 - symbol: Te # 71 coordinates: [ 0.757642310000000, 0.416666666666667, 0.701785460000000 ] mass: 127.600000 reduced_to: 70 - symbol: Te # 72 coordinates: [ 0.757642310000000, 0.750000000000000, 0.701785460000000 ] mass: 127.600000 reduced_to: 70 - symbol: I # 73 coordinates: [ 0.075244920000000, 0.083333333333333, 0.173864700000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.075244920000000, 0.416666666666667, 0.173864700000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.075244920000000, 0.750000000000000, 0.173864700000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.924755080000000, 0.250000000000000, 0.826135300000000 ] mass: 126.904470 reduced_to: 76 - symbol: I # 77 coordinates: [ 0.924755080000000, 0.583333333333333, 0.826135300000000 ] mass: 126.904470 reduced_to: 76 - symbol: I # 78 coordinates: [ 0.924755080000000, 0.916666666666667, 0.826135300000000 ] mass: 126.904470 reduced_to: 76 - symbol: I # 79 coordinates: [ 0.575244920000000, 0.083333333333333, 0.326135300000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 80 coordinates: [ 0.575244920000000, 0.416666666666667, 0.326135300000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 81 coordinates: [ 0.575244920000000, 0.750000000000000, 0.326135300000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 82 coordinates: [ 0.424755080000000, 0.250000000000000, 0.673864700000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 83 coordinates: [ 0.424755080000000, 0.583333333333333, 0.673864700000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 84 coordinates: [ 0.424755080000000, 0.916666666666667, 0.673864700000000 ] mass: 126.904470 reduced_to: 82born_effective_charge:- # 1 (In) - [ 1.740634280000000, 0.000000000000000, -0.584869370000000 ] - [ 0.000000000000000, 2.446975580000000, 0.000000000000000 ] - [ -0.460954160000000, 0.000000000000000, 1.715558190000000 ]- # 2 (In) - [ 2.948862290000000, 0.000000000000000, -0.608285920000000 ] - [ 0.000000000000000, 2.911651000000000, 0.000000000000000 ] - [ -0.572993680000000, 0.000000000000000, 1.810930770000000 ]- # 3 (In) - [ 1.824698300000000, 0.000000000000000, -0.127419200000000 ] - [ 0.000000000000000, 2.570950480000000, 0.000000000000000 ] - [ -0.676874330000000, 0.000000000000000, 1.064407980000000 ]- # 4 (In) - [ 1.824698300000000, 0.000000000000000, -0.127419200000000 ] - [ 0.000000000000000, 2.570950480000000, 0.000000000000000 ] - [ -0.676874330000000, 0.000000000000000, 1.064407980000000 ]- # 5 (In) - [ 1.740634280000000, 0.000000000000000, -0.584869370000000 ] - [ 0.000000000000000, 2.446975580000000, 0.000000000000000 ] - [ -0.460954160000000, 0.000000000000000, 1.715558190000000 ]- # 6 (In) - [ 1.824698300000000, 0.000000000000000, 0.127419200000000 ] - [ 0.000000000000000, 2.570950480000000, 0.000000000000000 ] - [ 0.676874330000000, 0.000000000000000, 1.064407980000000 ]- # 7 (In) - [ 2.948862290000000, 0.000000000000000, -0.608285920000000 ] - [ 0.000000000000000, 2.911651000000000, 0.000000000000000 ] - [ -0.572993680000000, 0.000000000000000, 1.810930770000000 ]- # 8 (In) - [ 1.824698300000000, 0.000000000000000, 0.127419200000000 ] - [ 0.000000000000000, 2.570950480000000, 0.000000000000000 ] - [ 0.676874330000000, 0.000000000000000, 1.064407980000000 ]- # 9 (In) - [ 1.740634280000000, 0.000000000000000, 0.584869370000000 ] - [ 0.000000000000000, 2.446975580000000, 0.000000000000000 ] - [ 0.460954160000000, 0.000000000000000, 1.715558190000000 ]- # 10 (In) - [ 1.740634280000000, 0.000000000000000, 0.584869370000000 ] - [ 0.000000000000000, 2.446975580000000, 0.000000000000000 ] - [ 0.460954160000000, 0.000000000000000, 1.715558190000000 ]- # 11 (In) - [ 2.948862290000000, 0.000000000000000, 0.608285920000000 ] - [ 0.000000000000000, 2.911651000000000, 0.000000000000000 ] - [ 0.572993680000000, 0.000000000000000, 1.810930770000000 ]- # 12 (In) - [ 2.948862290000000, 0.000000000000000, 0.608285920000000 ] - [ 0.000000000000000, 2.911651000000000, 0.000000000000000 ] - [ 0.572993680000000, 0.000000000000000, 1.810930770000000 ]- # 13 (Te) - [ -1.336824730000000, 0.000000000000000, 0.554800030000000 ] - [ 0.000000000000000, -2.289155890000000, 0.000000000000000 ] - [ 1.007546140000000, 0.000000000000000, -0.861846900000000 ]- # 14 (Te) - [ -1.276347360000000, 0.000000000000000, -0.640220010000000 ] - [ 0.000000000000000, -2.292208330000000, 0.000000000000000 ] - [ -0.331308460000000, 0.000000000000000, -0.919395570000000 ]- # 15 (Te) - [ -1.276347360000000, 0.000000000000000, -0.640220010000000 ] - [ 0.000000000000000, -2.292208330000000, 0.000000000000000 ] - [ -0.331308460000000, 0.000000000000000, -0.919395570000000 ]- # 16 (Te) - 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