# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1d08c4c4-a666-4feb-ab8c-8ec021db9552/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 Al2CdTe4 / I-4 (82) / materials id 7909](https://mdr.nims.go.jp/datasets/b2f9155e-342d-4010-b954-9026fd05790c) ## 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: "I-4" number: 82 Hall_symbol: "I -4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -3.070046425000000, 3.070046425000000, 5.883803125000000 ] # a - [ 3.070046425000000, -3.070046425000000, 5.883803125000000 ] # b - [ 3.070046425000000, 3.070046425000000, -5.883803125000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Te # 4 coordinates: [ 0.416579530000000, 0.890178870000000, 0.028154320000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.109821130000000, 0.137975450000000, 0.526400660000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.611574790000000, 0.583420470000000, 0.473599340000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.862024550000000, 0.388425210000000, 0.971845680000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.162863986657791, 0.084979050008578 ] # a* - [ 0.162863986657791, 0.000000000000000, 0.084979050008578 ] # b* - [ 0.162863986657791, 0.162863986657791, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.140092850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.140092850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.767606250000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Te # 7 coordinates: [ 0.750876830000000, 0.277277490000000, 0.139302040000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.777277490000000, 0.749123170000000, 0.360697960000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.222722510000000, 0.250876830000000, 0.360697960000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.249123170000000, 0.722722510000000, 0.139302040000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.250876830000000, 0.777277490000000, 0.639302040000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 12 coordinates: [ 0.277277490000000, 0.249123170000000, 0.860697960000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 13 coordinates: [ 0.722722510000000, 0.750876830000000, 0.860697960000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 14 coordinates: [ 0.749123170000000, 0.222722510000000, 0.639302040000000 ] mass: 127.600000 reduced_to: 10supercell: lattice: - [ 12.280185700000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.280185700000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.535212500000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Cd # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Te # 49 coordinates: [ 0.375438415000000, 0.138638745000000, 0.069651020000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.875438415000000, 0.138638745000000, 0.069651020000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.375438415000000, 0.638638745000000, 0.069651020000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.875438415000000, 0.638638745000000, 0.069651020000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.375438415000000, 0.138638745000000, 0.569651020000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.875438415000000, 0.138638745000000, 0.569651020000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.375438415000000, 0.638638745000000, 0.569651020000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 56 coordinates: [ 0.875438415000000, 0.638638745000000, 0.569651020000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 57 coordinates: [ 0.388638745000000, 0.374561585000000, 0.180348980000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.888638745000000, 0.374561585000000, 0.180348980000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.388638745000000, 0.874561585000000, 0.180348980000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.888638745000000, 0.874561585000000, 0.180348980000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.388638745000000, 0.374561585000000, 0.680348980000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 62 coordinates: [ 0.888638745000000, 0.374561585000000, 0.680348980000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 63 coordinates: [ 0.388638745000000, 0.874561585000000, 0.680348980000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 64 coordinates: [ 0.888638745000000, 0.874561585000000, 0.680348980000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 65 coordinates: [ 0.111361255000000, 0.125438415000000, 0.180348980000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.611361255000000, 0.125438415000000, 0.180348980000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.111361255000000, 0.625438415000000, 0.180348980000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.611361255000000, 0.625438415000000, 0.180348980000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.111361255000000, 0.125438415000000, 0.680348980000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 70 coordinates: [ 0.611361255000000, 0.125438415000000, 0.680348980000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 71 coordinates: [ 0.111361255000000, 0.625438415000000, 0.680348980000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 72 coordinates: [ 0.611361255000000, 0.625438415000000, 0.680348980000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 73 coordinates: [ 0.124561585000000, 0.361361255000000, 0.069651020000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.624561585000000, 0.361361255000000, 0.069651020000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.124561585000000, 0.861361255000000, 0.069651020000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.624561585000000, 0.861361255000000, 0.069651020000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.124561585000000, 0.361361255000000, 0.569651020000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.624561585000000, 0.361361255000000, 0.569651020000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.124561585000000, 0.861361255000000, 0.569651020000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 80 coordinates: [ 0.624561585000000, 0.861361255000000, 0.569651020000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 81 coordinates: [ 0.125438415000000, 0.388638745000000, 0.319651020000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 82 coordinates: [ 0.625438415000000, 0.388638745000000, 0.319651020000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 83 coordinates: [ 0.125438415000000, 0.888638745000000, 0.319651020000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 84 coordinates: [ 0.625438415000000, 0.888638745000000, 0.319651020000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 85 coordinates: [ 0.125438415000000, 0.388638745000000, 0.819651020000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 86 coordinates: [ 0.625438415000000, 0.388638745000000, 0.819651020000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 87 coordinates: [ 0.125438415000000, 0.888638745000000, 0.819651020000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 88 coordinates: [ 0.625438415000000, 0.888638745000000, 0.819651020000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 89 coordinates: [ 0.138638745000000, 0.124561585000000, 0.430348980000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 90 coordinates: [ 0.638638745000000, 0.124561585000000, 0.430348980000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 91 coordinates: [ 0.138638745000000, 0.624561585000000, 0.430348980000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 92 coordinates: [ 0.638638745000000, 0.624561585000000, 0.430348980000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 93 coordinates: [ 0.138638745000000, 0.124561585000000, 0.930348980000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 94 coordinates: [ 0.638638745000000, 0.124561585000000, 0.930348980000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 95 coordinates: [ 0.138638745000000, 0.624561585000000, 0.930348980000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 96 coordinates: [ 0.638638745000000, 0.624561585000000, 0.930348980000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 97 coordinates: [ 0.361361255000000, 0.375438415000000, 0.430348980000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 98 coordinates: [ 0.861361255000000, 0.375438415000000, 0.430348980000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 99 coordinates: [ 0.361361255000000, 0.875438415000000, 0.430348980000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 100 coordinates: [ 0.861361255000000, 0.875438415000000, 0.430348980000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 101 coordinates: [ 0.361361255000000, 0.375438415000000, 0.930348980000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 102 coordinates: [ 0.861361255000000, 0.375438415000000, 0.930348980000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 103 coordinates: [ 0.361361255000000, 0.875438415000000, 0.930348980000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 104 coordinates: [ 0.861361255000000, 0.875438415000000, 0.930348980000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 105 coordinates: [ 0.374561585000000, 0.111361255000000, 0.319651020000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 106 coordinates: [ 0.874561585000000, 0.111361255000000, 0.319651020000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 107 coordinates: [ 0.374561585000000, 0.611361255000000, 0.319651020000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 108 coordinates: [ 0.874561585000000, 0.611361255000000, 0.319651020000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 109 coordinates: [ 0.374561585000000, 0.111361255000000, 0.819651020000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 110 coordinates: [ 0.874561585000000, 0.111361255000000, 0.819651020000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 111 coordinates: [ 0.374561585000000, 0.611361255000000, 0.819651020000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 112 coordinates: [ 0.874561585000000, 0.611361255000000, 0.819651020000000 ] mass: 127.600000 reduced_to: 73born_effective_charge:- # 1 (Al) - [ 2.322755480000000, -0.068593450000000, 0.000000000000000 ] - [ 0.068593450000000, 2.322755480000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.552814100000000 ]- # 2 (Al) - [ 2.407224110000000, 0.534273730000000, -0.000000000000000 ] - [ -0.534273730000000, 2.407224110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.458752310000000 ]- # 3 (Cd) - [ 2.326626030000000, -0.259357460000000, -0.000000000000000 ] - [ 0.259357460000000, 2.326626030000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.975062040000000 ]- # 4 (Te) - [ -1.612110500000000, 0.400622820000000, 0.340814230000000 ] - [ 0.503784230000000, -1.916192310000000, 0.490683910000000 ] - [ 0.482810890000000, 0.456159970000000, -1.746657110000000 ]- # 5 (Te) - [ -1.916192310000000, -0.503784230000000, -0.490683910000000 ] - [ -0.400622820000000, -1.612110500000000, 0.340814230000000 ] - [ -0.456159970000000, 0.482810890000000, -1.746657110000000 ]- # 6 (Te) - [ -1.916192310000000, -0.503784230000000, 0.490683910000000 ] - [ -0.400622820000000, -1.612110500000000, -0.340814230000000 ] - [ 0.456159970000000, -0.482810890000000, -1.746657110000000 ]- # 7 (Te) - [ -1.612110500000000, 0.400622820000000, -0.340814230000000 ] - [ 0.503784230000000, -1.916192310000000, -0.490683910000000 ] - [ -0.482810890000000, -0.456159970000000, -1.746657110000000 ]dielectric_constant: - [ 9.202334620000000, -0.000000110000000, 0.000000000000000 ] - [ 0.000000110000000, 9.202334620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.455413730000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0892327600000000, 0.0000012600000000, -0.0001150600000000 ] - [ 0.0011017500000000, -0.0001539100000000, 0.0000000900000000 ] - [ 0.0002353700000000, 0.0001539000000000, 0.0000000800000000 ] - [ 0.0002867000000000, -0.0000000100000000, 0.0000004800000000 ] - [ -0.0001190500000000, 0.0000000000000000, -0.0000000900000000 ] - [ 0.0000885400000000, 0.0000059600000000, -0.0000000800000000 ] - [ -0.0000434200000000, -0.0000059700000000, -0.0000000300000000 ] - [ -0.0000129600000000, -0.0000000100000000, -0.0000001100000000 ] - [ -0.0052478700000000, 0.0020582900000000, -0.0024890400000000 ] - [ 0.0004876500000000, -0.0001392500000000, 0.0005539100000000 ] - [ -0.0052462200000000, 0.0020561800000000, 0.0024878700000000 ] - 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