# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ee1e4c01-91a4-45c5-ae97-dc9452019d1b/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 SbTeI / C2/m (12) / materials id 28051](https://mdr.nims.go.jp/datasets/29ac2489-aa3c-4402-8379-559b8424a43e) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.863722715000000, -2.103303445000000, 0.092332145000000 ] # a - [ 6.863722715000000, 2.103303445000000, 0.092332145000000 ] # b - [ -5.847544170000000, 0.000000000000000, 7.035277720000000 ] # c points: - symbol: Sb # 1 coordinates: [ 0.867775390000000, 0.867775390000000, 0.251092720000000 ] mass: 121.760000 - symbol: Sb # 2 coordinates: [ 0.132224610000000, 0.132224610000000, 0.748907280000000 ] mass: 121.760000 - symbol: Te # 3 coordinates: [ 0.825944720000000, 0.825944720000000, 0.903655210000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.174055280000000, 0.174055280000000, 0.096344790000000 ] mass: 127.600000 - symbol: I # 5 coordinates: [ 0.581014310000000, 0.581014310000000, 0.366501060000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.418985690000000, 0.418985690000000, 0.633498940000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.072041263343940, -0.237721286098117, 0.059878868501341 ] # a* - [ 0.072041263343940, 0.237721286098117, 0.059878868501341 ] # b* - [ -0.001890962841210, 0.000000000000000, 0.140569079234899 ] # c*unit_cell: lattice: - [ 13.727445430000000, 0.000000000000000, 0.184664290000000 ] # a - [ 0.000000000000000, 4.206606890000000, 0.000000000000000 ] # b - [ -5.847544170000000, 0.000000000000000, 7.035277720000000 ] # c points: - symbol: Sb # 1 coordinates: [ 0.867775390000000, 0.000000000000000, 0.251092720000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 2 coordinates: [ 0.132224610000000, 0.000000000000000, 0.748907280000000 ] mass: 121.760000 reduced_to: 2 - symbol: Sb # 3 coordinates: [ 0.367775390000000, 0.500000000000000, 0.251092720000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 4 coordinates: [ 0.632224610000000, 0.500000000000000, 0.748907280000000 ] mass: 121.760000 reduced_to: 2 - symbol: Te # 5 coordinates: [ 0.325944720000000, 0.500000000000000, 0.903655210000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.674055280000000, 0.500000000000000, 0.096344790000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.825944720000000, 0.000000000000000, 0.903655210000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 8 coordinates: [ 0.174055280000000, 0.000000000000000, 0.096344790000000 ] mass: 127.600000 reduced_to: 6 - symbol: I # 9 coordinates: [ 0.081014310000000, 0.500000000000000, 0.366501060000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.918985690000000, 0.500000000000000, 0.633498940000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.581014310000000, 0.000000000000000, 0.366501060000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 12 coordinates: [ 0.418985690000000, 0.000000000000000, 0.633498940000000 ] mass: 126.904470 reduced_to: 10supercell: lattice: - [ 13.727445430000000, 0.000000000000000, 0.184664290000000 ] # a - [ 0.000000000000000, 16.826427559999999, 0.000000000000000 ] # b - [ -11.695088340000000, 0.000000000000000, 14.070555440000000 ] # c points: - symbol: Sb # 1 coordinates: [ 0.867775390000000, 0.000000000000000, 0.125546360000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 2 coordinates: [ 0.867775390000000, 0.250000000000000, 0.125546360000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 3 coordinates: [ 0.867775390000000, 0.500000000000000, 0.125546360000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 4 coordinates: [ 0.867775390000000, 0.750000000000000, 0.125546360000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 5 coordinates: [ 0.867775390000000, 0.000000000000000, 0.625546360000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 6 coordinates: [ 0.867775390000000, 0.250000000000000, 0.625546360000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 7 coordinates: [ 0.867775390000000, 0.500000000000000, 0.625546360000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 8 coordinates: [ 0.867775390000000, 0.750000000000000, 0.625546360000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 9 coordinates: [ 0.132224610000000, 0.000000000000000, 0.374453640000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.132224610000000, 0.250000000000000, 0.374453640000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 11 coordinates: [ 0.132224610000000, 0.500000000000000, 0.374453640000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 12 coordinates: [ 0.132224610000000, 0.750000000000000, 0.374453640000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 13 coordinates: [ 0.132224610000000, 0.000000000000000, 0.874453640000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 14 coordinates: [ 0.132224610000000, 0.250000000000000, 0.874453640000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 15 coordinates: [ 0.132224610000000, 0.500000000000000, 0.874453640000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 16 coordinates: [ 0.132224610000000, 0.750000000000000, 0.874453640000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 17 coordinates: [ 0.367775390000000, 0.125000000000000, 0.125546360000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 18 coordinates: [ 0.367775390000000, 0.375000000000000, 0.125546360000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 19 coordinates: [ 0.367775390000000, 0.625000000000000, 0.125546360000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 20 coordinates: [ 0.367775390000000, 0.875000000000000, 0.125546360000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 21 coordinates: [ 0.367775390000000, 0.125000000000000, 0.625546360000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 22 coordinates: [ 0.367775390000000, 0.375000000000000, 0.625546360000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 23 coordinates: [ 0.367775390000000, 0.625000000000000, 0.625546360000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 24 coordinates: [ 0.367775390000000, 0.875000000000000, 0.625546360000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 25 coordinates: [ 0.632224610000000, 0.125000000000000, 0.374453640000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 26 coordinates: [ 0.632224610000000, 0.375000000000000, 0.374453640000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 27 coordinates: [ 0.632224610000000, 0.625000000000000, 0.374453640000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 28 coordinates: [ 0.632224610000000, 0.875000000000000, 0.374453640000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 29 coordinates: [ 0.632224610000000, 0.125000000000000, 0.874453640000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 30 coordinates: [ 0.632224610000000, 0.375000000000000, 0.874453640000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 31 coordinates: [ 0.632224610000000, 0.625000000000000, 0.874453640000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 32 coordinates: [ 0.632224610000000, 0.875000000000000, 0.874453640000000 ] mass: 121.760000 reduced_to: 9 - symbol: Te # 33 coordinates: [ 0.325944720000000, 0.125000000000000, 0.451827605000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.325944720000000, 0.375000000000000, 0.451827605000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.325944720000000, 0.625000000000000, 0.451827605000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.325944720000000, 0.875000000000000, 0.451827605000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.325944720000000, 0.125000000000000, 0.951827605000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 38 coordinates: [ 0.325944720000000, 0.375000000000000, 0.951827605000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 39 coordinates: [ 0.325944720000000, 0.625000000000000, 0.951827605000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 40 coordinates: [ 0.325944720000000, 0.875000000000000, 0.951827605000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 41 coordinates: [ 0.674055280000000, 0.125000000000000, 0.048172395000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.674055280000000, 0.375000000000000, 0.048172395000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.674055280000000, 0.625000000000000, 0.048172395000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 44 coordinates: [ 0.674055280000000, 0.875000000000000, 0.048172395000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 45 coordinates: [ 0.674055280000000, 0.125000000000000, 0.548172395000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 46 coordinates: [ 0.674055280000000, 0.375000000000000, 0.548172395000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 47 coordinates: [ 0.674055280000000, 0.625000000000000, 0.548172395000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 48 coordinates: [ 0.674055280000000, 0.875000000000000, 0.548172395000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 49 coordinates: [ 0.825944720000000, 0.000000000000000, 0.451827605000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 50 coordinates: [ 0.825944720000000, 0.250000000000000, 0.451827605000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 51 coordinates: [ 0.825944720000000, 0.500000000000000, 0.451827605000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 52 coordinates: [ 0.825944720000000, 0.750000000000000, 0.451827605000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 53 coordinates: [ 0.825944720000000, 0.000000000000000, 0.951827605000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 54 coordinates: [ 0.825944720000000, 0.250000000000000, 0.951827605000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 55 coordinates: [ 0.825944720000000, 0.500000000000000, 0.951827605000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 56 coordinates: [ 0.825944720000000, 0.750000000000000, 0.951827605000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 57 coordinates: [ 0.174055280000000, 0.000000000000000, 0.048172395000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 58 coordinates: [ 0.174055280000000, 0.250000000000000, 0.048172395000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 59 coordinates: [ 0.174055280000000, 0.500000000000000, 0.048172395000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 60 coordinates: [ 0.174055280000000, 0.750000000000000, 0.048172395000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 61 coordinates: [ 0.174055280000000, 0.000000000000000, 0.548172395000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 62 coordinates: [ 0.174055280000000, 0.250000000000000, 0.548172395000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 63 coordinates: [ 0.174055280000000, 0.500000000000000, 0.548172395000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 64 coordinates: [ 0.174055280000000, 0.750000000000000, 0.548172395000000 ] mass: 127.600000 reduced_to: 41 - symbol: I # 65 coordinates: [ 0.081014310000000, 0.125000000000000, 0.183250530000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.081014310000000, 0.375000000000000, 0.183250530000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.081014310000000, 0.625000000000000, 0.183250530000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.081014310000000, 0.875000000000000, 0.183250530000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.081014310000000, 0.125000000000000, 0.683250530000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 70 coordinates: [ 0.081014310000000, 0.375000000000000, 0.683250530000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 71 coordinates: [ 0.081014310000000, 0.625000000000000, 0.683250530000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 72 coordinates: [ 0.081014310000000, 0.875000000000000, 0.683250530000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 73 coordinates: [ 0.918985690000000, 0.125000000000000, 0.316749470000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.918985690000000, 0.375000000000000, 0.316749470000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.918985690000000, 0.625000000000000, 0.316749470000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.918985690000000, 0.875000000000000, 0.316749470000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.918985690000000, 0.125000000000000, 0.816749470000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.918985690000000, 0.375000000000000, 0.816749470000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.918985690000000, 0.625000000000000, 0.816749470000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 80 coordinates: [ 0.918985690000000, 0.875000000000000, 0.816749470000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 81 coordinates: [ 0.581014310000000, 0.000000000000000, 0.183250530000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 82 coordinates: [ 0.581014310000000, 0.250000000000000, 0.183250530000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 83 coordinates: [ 0.581014310000000, 0.500000000000000, 0.183250530000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 84 coordinates: [ 0.581014310000000, 0.750000000000000, 0.183250530000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 85 coordinates: [ 0.581014310000000, 0.000000000000000, 0.683250530000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 86 coordinates: [ 0.581014310000000, 0.250000000000000, 0.683250530000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 87 coordinates: [ 0.581014310000000, 0.500000000000000, 0.683250530000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 88 coordinates: [ 0.581014310000000, 0.750000000000000, 0.683250530000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 89 coordinates: [ 0.418985690000000, 0.000000000000000, 0.316749470000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 90 coordinates: [ 0.418985690000000, 0.250000000000000, 0.316749470000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 91 coordinates: [ 0.418985690000000, 0.500000000000000, 0.316749470000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 92 coordinates: [ 0.418985690000000, 0.750000000000000, 0.316749470000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 93 coordinates: [ 0.418985690000000, 0.000000000000000, 0.816749470000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 94 coordinates: [ 0.418985690000000, 0.250000000000000, 0.816749470000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 95 coordinates: [ 0.418985690000000, 0.500000000000000, 0.816749470000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 96 coordinates: [ 0.418985690000000, 0.750000000000000, 0.816749470000000 ] mass: 126.904470 reduced_to: 73born_effective_charge:- # 1 (Sb) - [ 1.772248350000000, -0.000000000000000, 0.969038840000000 ] - [ -0.000000000000000, 6.058326030000000, 0.000000000000000 ] - [ 1.252266780000000, -0.000000000000000, 3.567329370000000 ]- # 2 (Sb) - [ 1.772248350000000, -0.000000000000000, 0.969038840000000 ] - [ -0.000000000000001, 6.058326030000000, 0.000000000000000 ] - [ 1.252266780000000, -0.000000000000000, 3.567329370000001 ]- # 3 (Te) - [ 0.015683100000000, 0.000000000000000, -0.562433370000000 ] - [ 0.000000000000000, -2.521418830000000, -0.000000000000000 ] - [ -0.312943450000000, 0.000000000000000, -0.952230450000000 ]- # 4 (Te) - [ 0.015683100000000, 0.000000000000000, -0.562433370000000 ] - [ 0.000000000000000, -2.521418830000000, -0.000000000000000 ] - [ -0.312943450000000, 0.000000000000000, -0.952230450000000 ]- # 5 (I) - [ -1.787931450000000, 0.000000000000000, -0.406605470000000 ] - [ 0.000000000000000, -3.536907190000000, -0.000000000000000 ] - [ -0.939323330000000, 0.000000000000000, -2.615098920000000 ]- # 6 (I) - [ -1.787931450000000, 0.000000000000000, -0.406605470000000 ] - [ 0.000000000000000, -3.536907190000000, -0.000000000000000 ] - [ -0.939323330000000, 0.000000000000000, -2.615098920000000 ]dielectric_constant: - [ 10.074429100000000, 0.000000000000000, 1.398846660000000 ] - [ 0.000000000000000, 17.075385610000001, 0.000000000000000 ] - [ 1.398849620000000, 0.000000000000000, 12.941053640000000 ]displacements:- atom: 1 displacement: [ 0.0099990953148627, 0.0000000000000000, 0.0001345097925450 ] forces: - 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