# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2941e89c-3664-497c-b42d-fc70a6eb1776/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 Zn(GaTe2)2 / I-4 (82) / materials id 15777](https://mdr.nims.go.jp/datasets/cf6c9897-adbf-45b6-bb25-3b3bc3f07f97) ## 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: - [ -2.967668140000000, 2.967668140000000, 5.871785580000000 ] # a - [ 2.967668140000000, -2.967668140000000, 5.871785580000000 ] # b - [ 2.967668140000000, 2.967668140000000, -5.871785580000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Ga # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Te # 4 coordinates: [ 0.095568990000000, 0.594044500000000, 0.959797170000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.864228180000000, 0.904431010000000, 0.498475510000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.405955500000000, 0.365752670000000, 0.501524490000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.634247330000000, 0.135771820000000, 0.040202830000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.168482450332199, 0.085152973177880 ] # a* - [ 0.168482450332199, 0.000000000000000, 0.085152973177880 ] # b* - [ 0.168482450332199, 0.168482450332199, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.935336280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.935336280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.743571160000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 4 - symbol: Te # 7 coordinates: [ 0.229136340000000, 0.730660830000000, 0.364908160000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.769339170000000, 0.729136340000000, 0.135091840000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.230660830000000, 0.270863660000000, 0.135091840000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.770863660000000, 0.269339170000000, 0.364908160000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.729136340000000, 0.230660830000000, 0.864908160000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 12 coordinates: [ 0.269339170000000, 0.229136340000000, 0.635091840000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 13 coordinates: [ 0.730660830000000, 0.770863660000000, 0.635091840000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 14 coordinates: [ 0.270863660000000, 0.769339170000000, 0.864908160000000 ] mass: 127.600000 reduced_to: 10supercell: lattice: - [ 11.870672559999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.870672559999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.487142320000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Ga # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 45 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 47 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Te # 49 coordinates: [ 0.114568170000000, 0.365330415000000, 0.182454080000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.614568170000000, 0.365330415000000, 0.182454080000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.114568170000000, 0.865330415000000, 0.182454080000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.614568170000000, 0.865330415000000, 0.182454080000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.114568170000000, 0.365330415000000, 0.682454080000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.614568170000000, 0.365330415000000, 0.682454080000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.114568170000000, 0.865330415000000, 0.682454080000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 56 coordinates: [ 0.614568170000000, 0.865330415000000, 0.682454080000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 57 coordinates: [ 0.384669585000000, 0.364568170000000, 0.067545920000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.884669585000000, 0.364568170000000, 0.067545920000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.384669585000000, 0.864568170000000, 0.067545920000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.884669585000000, 0.864568170000000, 0.067545920000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.384669585000000, 0.364568170000000, 0.567545920000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 62 coordinates: [ 0.884669585000000, 0.364568170000000, 0.567545920000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 63 coordinates: [ 0.384669585000000, 0.864568170000000, 0.567545920000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 64 coordinates: [ 0.884669585000000, 0.864568170000000, 0.567545920000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 65 coordinates: [ 0.115330415000000, 0.135431830000000, 0.067545920000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.615330415000000, 0.135431830000000, 0.067545920000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.115330415000000, 0.635431830000000, 0.067545920000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.615330415000000, 0.635431830000000, 0.067545920000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.115330415000000, 0.135431830000000, 0.567545920000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 70 coordinates: [ 0.615330415000000, 0.135431830000000, 0.567545920000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 71 coordinates: [ 0.115330415000000, 0.635431830000000, 0.567545920000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 72 coordinates: [ 0.615330415000000, 0.635431830000000, 0.567545920000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 73 coordinates: [ 0.385431830000000, 0.134669585000000, 0.182454080000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.885431830000000, 0.134669585000000, 0.182454080000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.385431830000000, 0.634669585000000, 0.182454080000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.885431830000000, 0.634669585000000, 0.182454080000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.385431830000000, 0.134669585000000, 0.682454080000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.885431830000000, 0.134669585000000, 0.682454080000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.385431830000000, 0.634669585000000, 0.682454080000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 80 coordinates: [ 0.885431830000000, 0.634669585000000, 0.682454080000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 81 coordinates: [ 0.364568170000000, 0.115330415000000, 0.432454080000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 82 coordinates: [ 0.864568170000000, 0.115330415000000, 0.432454080000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 83 coordinates: [ 0.364568170000000, 0.615330415000000, 0.432454080000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 84 coordinates: [ 0.864568170000000, 0.615330415000000, 0.432454080000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 85 coordinates: [ 0.364568170000000, 0.115330415000000, 0.932454080000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 86 coordinates: [ 0.864568170000000, 0.115330415000000, 0.932454080000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 87 coordinates: [ 0.364568170000000, 0.615330415000000, 0.932454080000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 88 coordinates: [ 0.864568170000000, 0.615330415000000, 0.932454080000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 89 coordinates: [ 0.134669585000000, 0.114568170000000, 0.317545920000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 90 coordinates: [ 0.634669585000000, 0.114568170000000, 0.317545920000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 91 coordinates: [ 0.134669585000000, 0.614568170000000, 0.317545920000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 92 coordinates: [ 0.634669585000000, 0.614568170000000, 0.317545920000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 93 coordinates: [ 0.134669585000000, 0.114568170000000, 0.817545920000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 94 coordinates: [ 0.634669585000000, 0.114568170000000, 0.817545920000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 95 coordinates: [ 0.134669585000000, 0.614568170000000, 0.817545920000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 96 coordinates: [ 0.634669585000000, 0.614568170000000, 0.817545920000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 97 coordinates: [ 0.365330415000000, 0.385431830000000, 0.317545920000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 98 coordinates: [ 0.865330415000000, 0.385431830000000, 0.317545920000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 99 coordinates: [ 0.365330415000000, 0.885431830000000, 0.317545920000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 100 coordinates: [ 0.865330415000000, 0.885431830000000, 0.317545920000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 101 coordinates: [ 0.365330415000000, 0.385431830000000, 0.817545920000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 102 coordinates: [ 0.865330415000000, 0.385431830000000, 0.817545920000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 103 coordinates: [ 0.365330415000000, 0.885431830000000, 0.817545920000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 104 coordinates: [ 0.865330415000000, 0.885431830000000, 0.817545920000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 105 coordinates: [ 0.135431830000000, 0.384669585000000, 0.432454080000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 106 coordinates: [ 0.635431830000000, 0.384669585000000, 0.432454080000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 107 coordinates: [ 0.135431830000000, 0.884669585000000, 0.432454080000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 108 coordinates: [ 0.635431830000000, 0.884669585000000, 0.432454080000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 109 coordinates: [ 0.135431830000000, 0.384669585000000, 0.932454080000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 110 coordinates: [ 0.635431830000000, 0.384669585000000, 0.932454080000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 111 coordinates: [ 0.135431830000000, 0.884669585000000, 0.932454080000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 112 coordinates: [ 0.635431830000000, 0.884669585000000, 0.932454080000000 ] mass: 127.600000 reduced_to: 73born_effective_charge:- # 1 (Zn) - [ 2.230737630000000, 0.353549740000000, 0.000000000000000 ] - [ -0.353549740000000, 2.230737630000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.962652520000000 ]- # 2 (Ga) - [ 2.620085270000000, -0.609792980000000, -0.000000000000000 ] - [ 0.609792980000000, 2.620085270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.581224470000000 ]- # 3 (Ga) - [ 2.585300740000000, 0.226300900000000, 0.000000000000000 ] - [ -0.226300900000000, 2.585300740000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.705257780000000 ]- # 4 (Te) - [ -2.041084860000000, 0.465839920000000, 0.483005070000000 ] - [ 0.450868750000000, -1.676976960000000, 0.496681550000000 ] - [ 0.328089620000000, 0.476386000000000, -1.812283690000000 ]- # 5 (Te) - [ -1.676976960000000, -0.450868750000000, 0.496681550000000 ] - [ -0.465839920000000, -2.041084860000000, -0.483005070000000 ] - [ 0.476386000000000, -0.328089620000000, -1.812283690000000 ]- # 6 (Te) - [ -1.676976960000000, -0.450868750000000, -0.496681550000000 ] - [ -0.465839920000000, -2.041084860000000, 0.483005070000000 ] - [ -0.476386000000000, 0.328089620000000, -1.812283690000000 ]- # 7 (Te) - [ -2.041084860000000, 0.465839920000000, -0.483005070000000 ] - [ 0.450868750000000, -1.676976960000000, -0.496681550000000 ] - [ -0.328089620000000, -0.476386000000000, -1.812283690000000 ]dielectric_constant: - [ 14.057733349999999, 0.000001000000000, 0.000000000000000 ] - [ -0.000001000000000, 14.057733349999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 11.642472910000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0496569400000000, 0.0000008000000000, 0.0001196900000000 ] - [ 0.0007505200000000, 0.0001316500000000, -0.0000049000000000 ] - [ -0.0002373500000000, -0.0001317800000000, 0.0000002000000000 ] - [ 0.0004154900000000, -0.0000006300000000, 0.0000002000000000 ] - [ -0.0001069300000000, -0.0000000400000000, 0.0000000700000000 ] - [ 0.0000267400000000, 0.0000090700000000, -0.0000000500000000 ] - [ -0.0000079900000000, -0.0000099600000000, 0.0000000000000000 ] - [ 0.0000087400000000, 0.0000000100000000, -0.0000001100000000 ] - [ 0.0000339900000000, -0.0000363200000000, 0.0001417800000000 ] - [ 0.0001948800000000, 0.0000353300000000, -0.0000483200000000 ] - [ 0.0001959900000000, 0.0000352700000000, 0.0000487800000000 ] - [ 0.0000334900000000, -0.0000354700000000, -0.0001422900000000 ] - [ 0.0000345400000000, -0.0002145400000000, 0.0000456900000000 ] - [ 0.0001947400000000, 0.0002136900000000, 0.0001781000000000 ] - [ 0.0001953500000000, 0.0002144800000000, -0.0001782600000000 ] - [ 0.0000336900000000, -0.0002146600000000, -0.0000463700000000 ] - [ -0.0002754700000000, 0.0002127400000000, -0.0000001100000000 ] - [ 0.0002141700000000, -0.0005531500000000, -0.0000002200000000 ] - [ -0.0012582100000000, 0.0003046000000000, 0.0000009600000000 ] - [ 0.0001436500000000, -0.0000279600000000, -0.0000008200000000 ] - [ 0.0000848600000000, 0.0001778900000000, -0.0000000800000000 ] - [ 0.0000436200000000, 0.0004245900000000, 0.0000003900000000 ] - [ -0.0015551100000000, -0.0004711300000000, -0.0000006100000000 ] - [ 0.0002051400000000, -0.0000008400000000, 0.0000009200000000 ] - [ 0.0020700600000000, -0.0014746600000000, 0.0022222100000000 ] - [ 0.0020611000000000, -0.0014797600000000, -0.0022112800000000 ] - [ 0.0003492200000000, 0.0000972800000000, -0.0000322300000000 ] - 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