# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6224d3da-f674-4c1d-b390-d0606324fbb8/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 Sr(AlTe2)2 / I422 (97) / materials id 37091](https://mdr.nims.go.jp/datasets/15958a77-a132-4822-a25c-b6d6b2e6df64) ## 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: "I422" number: 97 Hall_symbol: "I 4 2"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: - [ -4.102410295000000, 4.102410295000000, 3.325962980000000 ] # a - [ 4.102410295000000, -4.102410295000000, 3.325962980000000 ] # b - [ 4.102410295000000, 4.102410295000000, -3.325962980000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Te # 4 coordinates: [ 0.073518030000000, 0.926481970000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.573518030000000, 0.073518030000000, 0.147036060000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.926481970000000, 0.426481970000000, 0.852963940000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.426481970000000, 0.573518030000000, 0.500000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.121879569337420, 0.150332400873566 ] # a* - [ 0.121879569337420, 0.000000000000000, 0.150332400873566 ] # b* - [ 0.121879569337420, 0.121879569337420, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.204820590000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.204820590000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.651925960000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Sr # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Te # 7 coordinates: [ 0.676481970000000, 0.823518030000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.323518030000000, 0.823518030000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.676481970000000, 0.176481970000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.323518030000000, 0.176481970000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.176481970000000, 0.323518030000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 12 coordinates: [ 0.823518030000000, 0.323518030000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 13 coordinates: [ 0.176481970000000, 0.676481970000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 14 coordinates: [ 0.823518030000000, 0.676481970000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 10supercell: lattice: - [ 16.409641180000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.409641180000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.303851920000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Sr # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Te # 49 coordinates: [ 0.338240985000000, 0.411759015000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.838240985000000, 0.411759015000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.338240985000000, 0.911759015000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.838240985000000, 0.911759015000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.338240985000000, 0.411759015000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.838240985000000, 0.411759015000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.338240985000000, 0.911759015000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 56 coordinates: [ 0.838240985000000, 0.911759015000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 57 coordinates: [ 0.161759015000000, 0.411759015000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.661759015000000, 0.411759015000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.161759015000000, 0.911759015000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.661759015000000, 0.911759015000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.161759015000000, 0.411759015000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 62 coordinates: [ 0.661759015000000, 0.411759015000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 63 coordinates: [ 0.161759015000000, 0.911759015000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 64 coordinates: [ 0.661759015000000, 0.911759015000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 65 coordinates: [ 0.338240985000000, 0.088240985000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.838240985000000, 0.088240985000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.338240985000000, 0.588240985000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.838240985000000, 0.588240985000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.338240985000000, 0.088240985000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 70 coordinates: [ 0.838240985000000, 0.088240985000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 71 coordinates: [ 0.338240985000000, 0.588240985000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 72 coordinates: [ 0.838240985000000, 0.588240985000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 73 coordinates: [ 0.161759015000000, 0.088240985000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.661759015000000, 0.088240985000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.161759015000000, 0.588240985000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.661759015000000, 0.588240985000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.161759015000000, 0.088240985000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.661759015000000, 0.088240985000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.161759015000000, 0.588240985000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 80 coordinates: [ 0.661759015000000, 0.588240985000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 81 coordinates: [ 0.088240985000000, 0.161759015000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 82 coordinates: [ 0.588240985000000, 0.161759015000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 83 coordinates: [ 0.088240985000000, 0.661759015000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 84 coordinates: [ 0.588240985000000, 0.661759015000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 85 coordinates: [ 0.088240985000000, 0.161759015000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 86 coordinates: [ 0.588240985000000, 0.161759015000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 87 coordinates: [ 0.088240985000000, 0.661759015000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 88 coordinates: [ 0.588240985000000, 0.661759015000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 89 coordinates: [ 0.411759015000000, 0.161759015000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 90 coordinates: [ 0.911759015000000, 0.161759015000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 91 coordinates: [ 0.411759015000000, 0.661759015000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 92 coordinates: [ 0.911759015000000, 0.661759015000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 93 coordinates: [ 0.411759015000000, 0.161759015000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 94 coordinates: [ 0.911759015000000, 0.161759015000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 95 coordinates: [ 0.411759015000000, 0.661759015000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 96 coordinates: [ 0.911759015000000, 0.661759015000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 97 coordinates: [ 0.088240985000000, 0.338240985000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 98 coordinates: [ 0.588240985000000, 0.338240985000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 99 coordinates: [ 0.088240985000000, 0.838240985000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 100 coordinates: [ 0.588240985000000, 0.838240985000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 101 coordinates: [ 0.088240985000000, 0.338240985000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 102 coordinates: [ 0.588240985000000, 0.338240985000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 103 coordinates: [ 0.088240985000000, 0.838240985000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 104 coordinates: [ 0.588240985000000, 0.838240985000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 105 coordinates: [ 0.411759015000000, 0.338240985000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 106 coordinates: [ 0.911759015000000, 0.338240985000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 107 coordinates: [ 0.411759015000000, 0.838240985000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 108 coordinates: [ 0.911759015000000, 0.838240985000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 109 coordinates: [ 0.411759015000000, 0.338240985000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 110 coordinates: [ 0.911759015000000, 0.338240985000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 111 coordinates: [ 0.411759015000000, 0.838240985000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 112 coordinates: [ 0.911759015000000, 0.838240985000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73born_effective_charge:- # 1 (Al) - [ 2.082963300000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.169165820000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.307454210000000 ]- # 2 (Al) - [ 2.169165820000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.082963300000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.307454210000000 ]- # 3 (Sr) - [ 2.977176090000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.977176090000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.205872080000000 ]- # 4 (Te) - [ -1.807326300000000, 0.174575850000000, 0.294040720000000 ] - [ 0.174575850000000, -1.807326300000000, 0.294040720000000 ] - [ 0.459402960000000, 0.459402960000000, -2.205195130000000 ]- # 5 (Te) - [ -1.807326300000000, -0.174575850000000, 0.294040720000000 ] - [ -0.174575850000000, -1.807326300000000, -0.294040720000000 ] - [ 0.459402960000000, -0.459402960000000, -2.205195130000000 ]- # 6 (Te) - [ -1.807326300000000, -0.174575850000000, -0.294040720000000 ] - [ -0.174575850000000, -1.807326300000000, 0.294040720000000 ] - [ -0.459402960000000, 0.459402960000000, -2.205195130000000 ]- # 7 (Te) - [ -1.807326300000000, 0.174575850000000, -0.294040720000000 ] - [ 0.174575850000000, -1.807326300000000, -0.294040720000000 ] - [ -0.459402960000000, -0.459402960000000, -2.205195130000000 ]dielectric_constant: - [ 7.553519100000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.553519100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.411249639999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0761513400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004053000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002407800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003126900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000127700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002393300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004671000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002583200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0066563300000000, 0.0063001000000000, -0.0000206200000000 ] - [ 0.0003289700000000, -0.0000927200000000, 0.0000003400000000 ] - [ -0.0003742800000000, -0.0000927500000000, 0.0000003200000000 ] - 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