# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3734939e-ac34-4726-8eab-1e874c1ea6a2/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 Al2ZnTe4 / I-4 (82) / materials id 7908](https://mdr.nims.go.jp/datasets/5c7bc46a-73d9-4543-a0e1-61bbc1690c60) ## 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: - [ -2.985456410000000, 2.985456410000000, 5.881451105000000 ] # a - [ 2.985456410000000, -2.985456410000000, 5.881451105000000 ] # b - [ 2.985456410000000, 2.985456410000000, -5.881451105000000 ] # 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: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Te # 4 coordinates: [ 0.402654700000000, 0.901012840000000, 0.034999580000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.098987160000000, 0.133986740000000, 0.501641860000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.632344880000000, 0.597345300000000, 0.498358140000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.866013260000000, 0.367655120000000, 0.965000420000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.167478579933445, 0.085013033530949 ] # a* - [ 0.167478579933445, 0.000000000000000, 0.085013033530949 ] # b* - [ 0.167478579933445, 0.167478579933445, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.970912820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.970912820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.762902210000000 ] # 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: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Te # 7 coordinates: [ 0.766678860000000, 0.268320720000000, 0.134333980000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.768320720000000, 0.733321140000000, 0.365666020000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.231679280000000, 0.266678860000000, 0.365666020000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.233321140000000, 0.731679280000000, 0.134333980000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.266678860000000, 0.768320720000000, 0.634333980000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 12 coordinates: [ 0.268320720000000, 0.233321140000000, 0.865666020000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 13 coordinates: [ 0.731679280000000, 0.766678860000000, 0.865666020000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 14 coordinates: [ 0.733321140000000, 0.231679280000000, 0.634333980000000 ] mass: 127.600000 reduced_to: 10supercell: lattice: - [ 11.941825639999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.941825639999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.525804420000000 ] # 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: Zn # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Te # 49 coordinates: [ 0.383339430000000, 0.134160360000000, 0.067166990000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.883339430000000, 0.134160360000000, 0.067166990000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.383339430000000, 0.634160360000000, 0.067166990000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.883339430000000, 0.634160360000000, 0.067166990000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.383339430000000, 0.134160360000000, 0.567166990000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.883339430000000, 0.134160360000000, 0.567166990000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.383339430000000, 0.634160360000000, 0.567166990000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 56 coordinates: [ 0.883339430000000, 0.634160360000000, 0.567166990000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 57 coordinates: [ 0.384160360000000, 0.366660570000000, 0.182833010000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.884160360000000, 0.366660570000000, 0.182833010000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.384160360000000, 0.866660570000000, 0.182833010000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.884160360000000, 0.866660570000000, 0.182833010000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.384160360000000, 0.366660570000000, 0.682833010000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 62 coordinates: [ 0.884160360000000, 0.366660570000000, 0.682833010000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 63 coordinates: [ 0.384160360000000, 0.866660570000000, 0.682833010000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 64 coordinates: [ 0.884160360000000, 0.866660570000000, 0.682833010000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 65 coordinates: [ 0.115839640000000, 0.133339430000000, 0.182833010000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.615839640000000, 0.133339430000000, 0.182833010000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.115839640000000, 0.633339430000000, 0.182833010000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.615839640000000, 0.633339430000000, 0.182833010000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.115839640000000, 0.133339430000000, 0.682833010000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 70 coordinates: [ 0.615839640000000, 0.133339430000000, 0.682833010000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 71 coordinates: [ 0.115839640000000, 0.633339430000000, 0.682833010000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 72 coordinates: [ 0.615839640000000, 0.633339430000000, 0.682833010000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 73 coordinates: [ 0.116660570000000, 0.365839640000000, 0.067166990000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.616660570000000, 0.365839640000000, 0.067166990000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.116660570000000, 0.865839640000000, 0.067166990000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.616660570000000, 0.865839640000000, 0.067166990000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.116660570000000, 0.365839640000000, 0.567166990000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.616660570000000, 0.365839640000000, 0.567166990000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.116660570000000, 0.865839640000000, 0.567166990000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 80 coordinates: [ 0.616660570000000, 0.865839640000000, 0.567166990000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 81 coordinates: [ 0.133339430000000, 0.384160360000000, 0.317166990000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 82 coordinates: [ 0.633339430000000, 0.384160360000000, 0.317166990000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 83 coordinates: [ 0.133339430000000, 0.884160360000000, 0.317166990000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 84 coordinates: [ 0.633339430000000, 0.884160360000000, 0.317166990000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 85 coordinates: [ 0.133339430000000, 0.384160360000000, 0.817166990000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 86 coordinates: [ 0.633339430000000, 0.384160360000000, 0.817166990000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 87 coordinates: [ 0.133339430000000, 0.884160360000000, 0.817166990000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 88 coordinates: [ 0.633339430000000, 0.884160360000000, 0.817166990000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 89 coordinates: [ 0.134160360000000, 0.116660570000000, 0.432833010000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 90 coordinates: [ 0.634160360000000, 0.116660570000000, 0.432833010000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 91 coordinates: [ 0.134160360000000, 0.616660570000000, 0.432833010000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 92 coordinates: [ 0.634160360000000, 0.616660570000000, 0.432833010000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 93 coordinates: [ 0.134160360000000, 0.116660570000000, 0.932833010000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 94 coordinates: [ 0.634160360000000, 0.116660570000000, 0.932833010000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 95 coordinates: [ 0.134160360000000, 0.616660570000000, 0.932833010000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 96 coordinates: [ 0.634160360000000, 0.616660570000000, 0.932833010000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 97 coordinates: [ 0.365839640000000, 0.383339430000000, 0.432833010000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 98 coordinates: [ 0.865839640000000, 0.383339430000000, 0.432833010000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 99 coordinates: [ 0.365839640000000, 0.883339430000000, 0.432833010000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 100 coordinates: [ 0.865839640000000, 0.883339430000000, 0.432833010000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 101 coordinates: [ 0.365839640000000, 0.383339430000000, 0.932833010000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 102 coordinates: [ 0.865839640000000, 0.383339430000000, 0.932833010000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 103 coordinates: [ 0.365839640000000, 0.883339430000000, 0.932833010000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 104 coordinates: [ 0.865839640000000, 0.883339430000000, 0.932833010000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 105 coordinates: [ 0.366660570000000, 0.115839640000000, 0.317166990000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 106 coordinates: [ 0.866660570000000, 0.115839640000000, 0.317166990000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 107 coordinates: [ 0.366660570000000, 0.615839640000000, 0.317166990000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 108 coordinates: [ 0.866660570000000, 0.615839640000000, 0.317166990000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 109 coordinates: [ 0.366660570000000, 0.115839640000000, 0.817166990000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 110 coordinates: [ 0.866660570000000, 0.115839640000000, 0.817166990000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 111 coordinates: [ 0.366660570000000, 0.615839640000000, 0.817166990000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 112 coordinates: [ 0.866660570000000, 0.615839640000000, 0.817166990000000 ] mass: 127.600000 reduced_to: 73born_effective_charge:- # 1 (Al) - [ 2.275232580000000, -0.059838830000000, 0.000000000000000 ] - [ 0.059838830000000, 2.275232580000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.694468150000000 ]- # 2 (Al) - [ 2.484260920000000, 0.500529890000000, -0.000000000000000 ] - [ -0.500529890000000, 2.484260920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.289967960000000 ]- # 3 (Zn) - [ 2.196087970000000, -0.286701770000000, -0.000000000000000 ] - [ 0.286701770000000, 2.196087970000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.874402250000000 ]- # 4 (Te) - [ -1.640970420000000, 0.444621120000000, 0.382467070000000 ] - [ 0.521615770000000, -1.836820310000000, 0.478679190000000 ] - [ 0.426850970000000, 0.414727300000000, -1.714709590000000 ]- # 5 (Te) - [ -1.836820310000000, -0.521615770000000, -0.478679190000000 ] - [ -0.444621120000000, -1.640970420000000, 0.382467070000000 ] - [ -0.414727300000000, 0.426850970000000, -1.714709590000000 ]- # 6 (Te) - [ -1.836820310000000, -0.521615770000000, 0.478679190000000 ] - [ -0.444621120000000, -1.640970420000000, -0.382467070000000 ] - [ 0.414727300000000, -0.426850970000000, -1.714709590000000 ]- # 7 (Te) - [ -1.640970420000000, 0.444621120000000, -0.382467070000000 ] - [ 0.521615770000000, -1.836820310000000, -0.478679190000000 ] - [ -0.426850970000000, -0.414727300000000, -1.714709590000000 ]dielectric_constant: - [ 9.533709860000000, -0.000000250000000, 0.000000000000000 ] - [ 0.000000250000000, 9.533709860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.774409479999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0892229700000000, 0.0000001900000000, -0.0000140900000000 ] - [ 0.0011117300000000, -0.0000819800000000, -0.0000000500000000 ] - [ 0.0001694700000000, 0.0000819400000000, -0.0000000900000000 ] - [ 0.0002327400000000, 0.0000000100000000, 0.0000002700000000 ] - [ -0.0001483900000000, 0.0000000200000000, -0.0000000400000000 ] - [ 0.0000891400000000, 0.0000015800000000, -0.0000000500000000 ] - [ -0.0000303600000000, -0.0000015100000000, -0.0000000600000000 ] - [ -0.0000220000000000, -0.0000000100000000, -0.0000001000000000 ] - [ -0.0053675300000000, 0.0021463800000000, -0.0023334500000000 ] - [ 0.0005520800000000, -0.0001480100000000, 0.0005622400000000 ] - [ -0.0053643700000000, 0.0021443000000000, 0.0023344200000000 ] - 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