# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5a08ab0c-a34d-4333-8b96-74b37235f890/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 Al2ZnSe4 / I-4 (82) / materials id 7907](https://mdr.nims.go.jp/datasets/1139af22-fa2e-43c0-8ce8-e1965d17157d) ## 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: - [ -2.758429470000000, 2.758429470000000, 5.415216690000000 ] # a - [ 2.758429470000000, -2.758429470000000, 5.415216690000000 ] # b - [ 2.758429470000000, 2.758429470000000, -5.415216690000000 ] # 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: Se # 4 coordinates: [ 0.625093870000000, 0.132912340000000, 0.025403750000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.400309880000000, 0.374906130000000, 0.507818470000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.867087660000000, 0.892491410000000, 0.492181530000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.107508590000000, 0.599690120000000, 0.974596250000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.181262564599848, 0.092332408585482 ] # a* - [ 0.181262564599848, 0.000000000000000, 0.092332408585482 ] # b* - [ 0.181262564599848, 0.181262564599848, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.516858940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.516858940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.830433380000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] 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: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] 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: Se # 7 coordinates: [ 0.766611110000000, 0.258792640000000, 0.366301230000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.241207360000000, 0.266611110000000, 0.133698770000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.758792640000000, 0.733388890000000, 0.133698770000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.233388890000000, 0.741207360000000, 0.366301230000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.266611110000000, 0.758792640000000, 0.866301230000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 12 coordinates: [ 0.741207360000000, 0.766611110000000, 0.633698770000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 13 coordinates: [ 0.258792640000000, 0.233388890000000, 0.633698770000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 14 coordinates: [ 0.733388890000000, 0.241207360000000, 0.866301230000000 ] mass: 78.960000 reduced_to: 10supercell: lattice: - [ 11.033717879999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.033717879999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.660866760000001 ] # 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: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] 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: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] 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: Se # 49 coordinates: [ 0.383305555000000, 0.129396320000000, 0.183150615000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.883305555000000, 0.129396320000000, 0.183150615000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.383305555000000, 0.629396320000000, 0.183150615000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.883305555000000, 0.629396320000000, 0.183150615000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.383305555000000, 0.129396320000000, 0.683150615000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.883305555000000, 0.129396320000000, 0.683150615000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.383305555000000, 0.629396320000000, 0.683150615000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.883305555000000, 0.629396320000000, 0.683150615000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.120603680000000, 0.133305555000000, 0.066849385000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.620603680000000, 0.133305555000000, 0.066849385000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.120603680000000, 0.633305555000000, 0.066849385000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.620603680000000, 0.633305555000000, 0.066849385000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.120603680000000, 0.133305555000000, 0.566849385000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.620603680000000, 0.133305555000000, 0.566849385000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.120603680000000, 0.633305555000000, 0.566849385000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.620603680000000, 0.633305555000000, 0.566849385000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.379396320000000, 0.366694445000000, 0.066849385000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.879396320000000, 0.366694445000000, 0.066849385000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.379396320000000, 0.866694445000000, 0.066849385000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.879396320000000, 0.866694445000000, 0.066849385000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.379396320000000, 0.366694445000000, 0.566849385000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.879396320000000, 0.366694445000000, 0.566849385000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.379396320000000, 0.866694445000000, 0.566849385000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.879396320000000, 0.866694445000000, 0.566849385000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.116694445000000, 0.370603680000000, 0.183150615000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.616694445000000, 0.370603680000000, 0.183150615000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.116694445000000, 0.870603680000000, 0.183150615000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.616694445000000, 0.870603680000000, 0.183150615000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.116694445000000, 0.370603680000000, 0.683150615000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.616694445000000, 0.370603680000000, 0.683150615000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.116694445000000, 0.870603680000000, 0.683150615000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.616694445000000, 0.870603680000000, 0.683150615000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.133305555000000, 0.379396320000000, 0.433150615000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 82 coordinates: [ 0.633305555000000, 0.379396320000000, 0.433150615000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 83 coordinates: [ 0.133305555000000, 0.879396320000000, 0.433150615000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 84 coordinates: [ 0.633305555000000, 0.879396320000000, 0.433150615000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 85 coordinates: [ 0.133305555000000, 0.379396320000000, 0.933150615000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 86 coordinates: [ 0.633305555000000, 0.379396320000000, 0.933150615000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 87 coordinates: [ 0.133305555000000, 0.879396320000000, 0.933150615000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 88 coordinates: [ 0.633305555000000, 0.879396320000000, 0.933150615000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 89 coordinates: [ 0.370603680000000, 0.383305555000000, 0.316849385000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 90 coordinates: [ 0.870603680000000, 0.383305555000000, 0.316849385000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 91 coordinates: [ 0.370603680000000, 0.883305555000000, 0.316849385000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 92 coordinates: [ 0.870603680000000, 0.883305555000000, 0.316849385000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 93 coordinates: [ 0.370603680000000, 0.383305555000000, 0.816849385000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 94 coordinates: [ 0.870603680000000, 0.383305555000000, 0.816849385000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 95 coordinates: [ 0.370603680000000, 0.883305555000000, 0.816849385000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 96 coordinates: [ 0.870603680000000, 0.883305555000000, 0.816849385000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 97 coordinates: [ 0.129396320000000, 0.116694445000000, 0.316849385000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 98 coordinates: [ 0.629396320000000, 0.116694445000000, 0.316849385000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 99 coordinates: [ 0.129396320000000, 0.616694445000000, 0.316849385000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 100 coordinates: [ 0.629396320000000, 0.616694445000000, 0.316849385000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 101 coordinates: [ 0.129396320000000, 0.116694445000000, 0.816849385000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 102 coordinates: [ 0.629396320000000, 0.116694445000000, 0.816849385000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 103 coordinates: [ 0.129396320000000, 0.616694445000000, 0.816849385000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 104 coordinates: [ 0.629396320000000, 0.616694445000000, 0.816849385000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 105 coordinates: [ 0.366694445000000, 0.120603680000000, 0.433150615000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 106 coordinates: [ 0.866694445000000, 0.120603680000000, 0.433150615000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 107 coordinates: [ 0.366694445000000, 0.620603680000000, 0.433150615000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 108 coordinates: [ 0.866694445000000, 0.620603680000000, 0.433150615000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 109 coordinates: [ 0.366694445000000, 0.120603680000000, 0.933150615000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 110 coordinates: [ 0.866694445000000, 0.120603680000000, 0.933150615000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 111 coordinates: [ 0.366694445000000, 0.620603680000000, 0.933150615000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 112 coordinates: [ 0.866694445000000, 0.620603680000000, 0.933150615000000 ] mass: 78.960000 reduced_to: 73born_effective_charge:- # 1 (Al) - [ 2.265708290000000, 0.030168620000000, -0.000000000000000 ] - [ -0.030168620000000, 2.265708290000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.885122390000000 ]- # 2 (Al) - [ 2.557359670000000, -0.476952700000000, 0.000000000000000 ] - [ 0.476952700000000, 2.557359670000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.357060120000000 ]- # 3 (Zn) - [ 2.127528110000000, 0.266462800000000, -0.000000000000000 ] - [ -0.266462800000000, 2.127528110000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.837891000000000 ]- # 4 (Se) - [ -1.820325880000000, 0.464217680000000, -0.479924200000000 ] - [ 0.374057040000000, -1.654972160000000, -0.312603880000000 ] - [ -0.453912610000000, -0.383878990000000, -1.770018380000000 ]- # 5 (Se) - [ -1.654972160000000, -0.374057040000000, -0.312603880000000 ] - [ -0.464217680000000, -1.820325880000000, 0.479924200000000 ] - [ -0.383878990000000, 0.453912610000000, -1.770018380000000 ]- # 6 (Se) - [ -1.654972160000000, -0.374057040000000, 0.312603880000000 ] - [ -0.464217680000000, -1.820325880000000, -0.479924200000000 ] - [ 0.383878990000000, -0.453912610000000, -1.770018380000000 ]- # 7 (Se) - [ -1.820325880000000, 0.464217680000000, 0.479924200000000 ] - [ 0.374057040000000, -1.654972160000000, 0.312603880000000 ] - [ 0.453912610000000, 0.383878990000000, -1.770018380000000 ]dielectric_constant: - [ 6.772916020000000, 0.000002210000000, 0.000000000000000 ] - [ -0.000002210000000, 6.772916020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.783526180000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1123272400000000, -0.0000005100000000, -0.0000572400000000 ] - [ 0.0020139100000000, 0.0001344700000000, 0.0000000400000000 ] - [ 0.0000894900000000, -0.0001346500000000, -0.0000000800000000 ] - [ 0.0004120900000000, 0.0000003000000000, 0.0000003300000000 ] - [ -0.0001279100000000, -0.0000000200000000, -0.0000000200000000 ] - [ 0.0001201900000000, -0.0000030900000000, 0.0000000900000000 ] - [ -0.0000783800000000, 0.0000030000000000, -0.0000000300000000 ] - [ -0.0000143600000000, 0.0000001900000000, 0.0000002400000000 ] - [ 0.0048533700000000, -0.0035560700000000, -0.0041391600000000 ] - [ 0.0048651600000000, -0.0035232700000000, 0.0041461100000000 ] - [ 0.0006146600000000, 0.0008780300000000, 0.0010448300000000 ] - 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