# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2bd68276-f9d9-4570-8a7d-7214119b178f/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 Cd(GaTe2)2 / I-4 (82) / materials id 13949](https://mdr.nims.go.jp/datasets/8015f793-9c24-4da3-ab5e-fed0cc1823da) ## 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: - [ -3.051891530000000, 3.051891540000000, 5.879028895000000 ] # a - [ 3.051891530000000, -3.051891540000000, 5.879028895000000 ] # b - [ 3.051891540000000, 3.051891530000000, -5.879028895000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Te # 4 coordinates: [ 0.613403990000000, 0.139853950000000, 0.033381140000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.419977150000000, 0.386596010000000, 0.526449960000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.860146050000000, 0.893527190000000, 0.473550040000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.106472810000000, 0.580022850000000, 0.966618860000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.000000000268412, 0.163832821142512, 0.085048059625160 ] # a* - [ 0.163832821142512, -0.000000000268412, 0.085048059625160 ] # b* - [ 0.163832821410923, 0.163832820874100, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.103783070000000, -0.000000010000000, 0.000000000000000 ] # a - [ 0.000000010000000, 6.103783070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.758057790000001 ] # c points: - symbol: Ga # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 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: [ 0.779915550000000, 0.253465590000000, 0.359938400000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.246534410000000, 0.279915550000000, 0.140061600000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.753465590000000, 0.720084450000000, 0.140061600000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.220084450000000, 0.746534410000000, 0.359938400000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.279915550000000, 0.753465590000000, 0.859938400000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 12 coordinates: [ 0.746534410000000, 0.779915550000000, 0.640061600000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 13 coordinates: [ 0.253465590000000, 0.220084450000000, 0.640061600000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 14 coordinates: [ 0.720084450000000, 0.246534410000000, 0.859938400000000 ] mass: 127.600000 reduced_to: 10supercell: lattice: - [ 12.207566140000001, -0.000000020000000, 0.000000000000000 ] # a - [ 0.000000020000000, 12.207566140000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.516115580000001 ] # c points: - symbol: Ga # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 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: [ 0.389957775000000, 0.126732795000000, 0.179969200000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.889957775000000, 0.126732795000000, 0.179969200000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.389957775000000, 0.626732795000000, 0.179969200000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.889957775000000, 0.626732795000000, 0.179969200000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.389957775000000, 0.126732795000000, 0.679969200000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.889957775000000, 0.126732795000000, 0.679969200000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.389957775000000, 0.626732795000000, 0.679969200000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 56 coordinates: [ 0.889957775000000, 0.626732795000000, 0.679969200000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 57 coordinates: [ 0.123267205000000, 0.139957775000000, 0.070030800000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.623267205000000, 0.139957775000000, 0.070030800000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.123267205000000, 0.639957775000000, 0.070030800000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.623267205000000, 0.639957775000000, 0.070030800000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.123267205000000, 0.139957775000000, 0.570030800000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 62 coordinates: [ 0.623267205000000, 0.139957775000000, 0.570030800000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 63 coordinates: [ 0.123267205000000, 0.639957775000000, 0.570030800000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 64 coordinates: [ 0.623267205000000, 0.639957775000000, 0.570030800000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 65 coordinates: [ 0.376732795000000, 0.360042225000000, 0.070030800000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.876732795000000, 0.360042225000000, 0.070030800000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.376732795000000, 0.860042225000000, 0.070030800000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.876732795000000, 0.860042225000000, 0.070030800000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.376732795000000, 0.360042225000000, 0.570030800000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 70 coordinates: [ 0.876732795000000, 0.360042225000000, 0.570030800000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 71 coordinates: [ 0.376732795000000, 0.860042225000000, 0.570030800000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 72 coordinates: [ 0.876732795000000, 0.860042225000000, 0.570030800000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 73 coordinates: [ 0.110042225000000, 0.373267205000000, 0.179969200000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.610042225000000, 0.373267205000000, 0.179969200000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.110042225000000, 0.873267205000000, 0.179969200000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.610042225000000, 0.873267205000000, 0.179969200000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.110042225000000, 0.373267205000000, 0.679969200000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.610042225000000, 0.373267205000000, 0.679969200000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.110042225000000, 0.873267205000000, 0.679969200000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 80 coordinates: [ 0.610042225000000, 0.873267205000000, 0.679969200000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 81 coordinates: [ 0.139957775000000, 0.376732795000000, 0.429969200000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 82 coordinates: [ 0.639957775000000, 0.376732795000000, 0.429969200000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 83 coordinates: [ 0.139957775000000, 0.876732795000000, 0.429969200000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 84 coordinates: [ 0.639957775000000, 0.876732795000000, 0.429969200000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 85 coordinates: [ 0.139957775000000, 0.376732795000000, 0.929969200000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 86 coordinates: [ 0.639957775000000, 0.376732795000000, 0.929969200000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 87 coordinates: [ 0.139957775000000, 0.876732795000000, 0.929969200000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 88 coordinates: [ 0.639957775000000, 0.876732795000000, 0.929969200000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 89 coordinates: [ 0.373267205000000, 0.389957775000000, 0.320030800000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 90 coordinates: [ 0.873267205000000, 0.389957775000000, 0.320030800000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 91 coordinates: [ 0.373267205000000, 0.889957775000000, 0.320030800000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 92 coordinates: [ 0.873267205000000, 0.889957775000000, 0.320030800000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 93 coordinates: [ 0.373267205000000, 0.389957775000000, 0.820030800000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 94 coordinates: [ 0.873267205000000, 0.389957775000000, 0.820030800000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 95 coordinates: [ 0.373267205000000, 0.889957775000000, 0.820030800000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 96 coordinates: [ 0.873267205000000, 0.889957775000000, 0.820030800000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 97 coordinates: [ 0.126732795000000, 0.110042225000000, 0.320030800000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 98 coordinates: [ 0.626732795000000, 0.110042225000000, 0.320030800000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 99 coordinates: [ 0.126732795000000, 0.610042225000000, 0.320030800000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 100 coordinates: [ 0.626732795000000, 0.610042225000000, 0.320030800000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 101 coordinates: [ 0.126732795000000, 0.110042225000000, 0.820030800000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 102 coordinates: [ 0.626732795000000, 0.110042225000000, 0.820030800000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 103 coordinates: [ 0.126732795000000, 0.610042225000000, 0.820030800000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 104 coordinates: [ 0.626732795000000, 0.610042225000000, 0.820030800000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 105 coordinates: [ 0.360042225000000, 0.123267205000000, 0.429969200000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 106 coordinates: [ 0.860042225000000, 0.123267205000000, 0.429969200000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 107 coordinates: [ 0.360042225000000, 0.623267205000000, 0.429969200000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 108 coordinates: [ 0.860042225000000, 0.623267205000000, 0.429969200000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 109 coordinates: [ 0.360042225000000, 0.123267205000000, 0.929969200000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 110 coordinates: [ 0.860042225000000, 0.123267205000000, 0.929969200000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 111 coordinates: [ 0.360042225000000, 0.623267205000000, 0.929969200000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 112 coordinates: [ 0.860042225000000, 0.623267205000000, 0.929969200000000 ] mass: 127.600000 reduced_to: 73born_effective_charge:- # 1 (Ga) - [ 2.604429880000000, 0.241159730000000, -0.000000000000000 ] - [ -0.241159730000000, 2.604429880000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.561355410000000 ]- # 2 (Ga) - [ 2.515293980000000, -0.626896590000000, 0.000000000000000 ] - [ 0.626896590000000, 2.515293980000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.713017670000000 ]- # 3 (Cd) - [ 2.418263770000000, 0.314290530000000, -0.000000000000000 ] - [ -0.314290530000000, 2.418263770000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.066680610000000 ]- # 4 (Te) - [ -2.127118010000000, 0.406107820000000, -0.450175210000000 ] - [ 0.370384660000000, -1.641875810000000, -0.431032760000000 ] - [ -0.371117640000000, -0.577533800000000, -1.835263420000000 ]- # 5 (Te) - [ -1.641875810000000, -0.370384660000000, -0.431032760000000 ] - [ -0.406107820000000, -2.127118010000000, 0.450175210000000 ] - [ -0.577533800000000, 0.371117640000000, -1.835263420000000 ]- # 6 (Te) - [ -1.641875810000000, -0.370384660000000, 0.431032760000000 ] - [ -0.406107820000000, -2.127118010000000, -0.450175210000000 ] - [ 0.577533800000000, -0.371117640000000, -1.835263420000000 ]- # 7 (Te) - [ -2.127118010000000, 0.406107820000000, 0.450175210000000 ] - [ 0.370384660000000, -1.641875810000000, 0.431032760000000 ] - [ 0.371117640000000, 0.577533800000000, -1.835263420000000 ]dielectric_constant: - [ 13.360728659999999, -0.000000600000000, 0.000000000000000 ] - [ 0.000000600000000, 13.360728659999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.932607800000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000163833, 0.0000000000000000 ] forces: - [ -0.0823537900000000, -0.0000014100000000, -0.0001041100000000 ] - [ 0.0010047900000000, 0.0002139700000000, -0.0000039400000000 ] - [ 0.0002265400000000, -0.0002145000000000, 0.0000002200000000 ] - [ 0.0004251300000000, -0.0000001800000000, 0.0000010600000000 ] - [ -0.0001408400000000, -0.0000002400000000, -0.0000003600000000 ] - [ 0.0000753300000000, 0.0000027800000000, -0.0000001800000000 ] - [ -0.0000210400000000, -0.0000031500000000, -0.0000000400000000 ] - [ -0.0000134000000000, -0.0000002400000000, -0.0000004500000000 ] - [ -0.0052276400000000, -0.0018110400000000, 0.0024131900000000 ] - [ 0.0004575500000000, 0.0001546800000000, -0.0005065500000000 ] - [ -0.0052425500000000, -0.0018174400000000, -0.0024188600000000 ] - 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