# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/199f3271-c24c-4e54-bdc1-5a7934688b9a/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 SrZnCl4 / I4_1/a (88) / materials id 23034](https://mdr.nims.go.jp/datasets/44bf222d-2112-48bf-8b0d-db08c69f2226) ## 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: "I4_1/a" number: 88 Hall_symbol: "I 4bw -1bw"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, 1 ]primitive_cell: lattice: - [ -3.219252660000000, 3.219252670000000, 7.138653645000000 ] # a - [ 3.219252660000000, -3.219252670000000, 7.138653645000000 ] # b - [ 3.219252670000000, 3.219252660000000, -7.138653645000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.675981010000000, 0.574617080000000, 0.415500910000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.324617080000000, 0.409116170000000, 0.398636070000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.074018990000000, 0.675382920000000, 0.084499090000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.739519900000000, 0.324018990000000, 0.898636070000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.010480100000000, 0.925981010000000, 0.601363930000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.590883830000000, 0.989519900000000, 0.915500910000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.425382920000000, 0.840883830000000, 0.101363930000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.159116170000000, 0.260480100000000, 0.584499090000000 ] mass: 35.453000 - symbol: Zn # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Sr # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.000000000241229, 0.155315550542536, 0.070041218535684 ] # a* - [ 0.155315550542536, -0.000000000241229, 0.070041218535684 ] # b* - [ 0.155315550783765, 0.155315550301306, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.438505330000000, -0.000000010000000, 0.000000000000000 ] # a - [ 0.000000010000000, 6.438505330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.277307290000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.157068490000000, 0.258432420000000, 0.417548590000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.741567580000000, 0.657068490000000, 0.667548590000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.842931510000000, 0.241567580000000, 0.832451410000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.741567580000000, 0.157068490000000, 0.582451410000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.258432420000000, 0.342931510000000, 0.667548590000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.157068490000000, 0.758432420000000, 0.832451410000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.258432420000000, 0.842931510000000, 0.582451410000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.842931510000000, 0.741567580000000, 0.417548590000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.657068490000000, 0.758432420000000, 0.917548590000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 10 coordinates: [ 0.241567580000000, 0.157068490000000, 0.167548590000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 11 coordinates: [ 0.342931510000000, 0.741567580000000, 0.332451410000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 12 coordinates: [ 0.241567580000000, 0.657068490000000, 0.082451410000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 13 coordinates: [ 0.758432420000000, 0.842931510000000, 0.167548590000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 14 coordinates: [ 0.657068490000000, 0.258432420000000, 0.332451410000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 15 coordinates: [ 0.758432420000000, 0.342931510000000, 0.082451410000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 16 coordinates: [ 0.342931510000000, 0.241567580000000, 0.917548590000000 ] mass: 35.453000 reduced_to: 8 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 18 - symbol: Sr # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 22supercell: lattice: - [ 12.877010660000000, -0.000000020000000, 0.000000000000000 ] # a - [ 0.000000020000000, 12.877010660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.277307290000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.078534245000000, 0.129216210000000, 0.417548590000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.578534245000000, 0.129216210000000, 0.417548590000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.078534245000000, 0.629216210000000, 0.417548590000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.578534245000000, 0.629216210000000, 0.417548590000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.370783790000000, 0.328534245000000, 0.667548590000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.870783790000000, 0.328534245000000, 0.667548590000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.370783790000000, 0.828534245000000, 0.667548590000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 8 coordinates: [ 0.870783790000000, 0.828534245000000, 0.667548590000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 9 coordinates: [ 0.421465755000000, 0.120783790000000, 0.832451410000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.921465755000000, 0.120783790000000, 0.832451410000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.421465755000000, 0.620783790000000, 0.832451410000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.921465755000000, 0.620783790000000, 0.832451410000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.370783790000000, 0.078534245000000, 0.582451410000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.870783790000000, 0.078534245000000, 0.582451410000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.370783790000000, 0.578534245000000, 0.582451410000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.870783790000000, 0.578534245000000, 0.582451410000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.129216210000000, 0.171465755000000, 0.667548590000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.629216210000000, 0.171465755000000, 0.667548590000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.129216210000000, 0.671465755000000, 0.667548590000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.629216210000000, 0.671465755000000, 0.667548590000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.078534245000000, 0.379216210000000, 0.832451410000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.578534245000000, 0.379216210000000, 0.832451410000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.078534245000000, 0.879216210000000, 0.832451410000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 24 coordinates: [ 0.578534245000000, 0.879216210000000, 0.832451410000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 25 coordinates: [ 0.129216210000000, 0.421465755000000, 0.582451410000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.629216210000000, 0.421465755000000, 0.582451410000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.129216210000000, 0.921465755000000, 0.582451410000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.629216210000000, 0.921465755000000, 0.582451410000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.421465755000000, 0.370783790000000, 0.417548590000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.921465755000000, 0.370783790000000, 0.417548590000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.421465755000000, 0.870783790000000, 0.417548590000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 32 coordinates: [ 0.921465755000000, 0.870783790000000, 0.417548590000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.328534245000000, 0.379216210000000, 0.917548590000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 34 coordinates: [ 0.828534245000000, 0.379216210000000, 0.917548590000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 35 coordinates: [ 0.328534245000000, 0.879216210000000, 0.917548590000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 36 coordinates: [ 0.828534245000000, 0.879216210000000, 0.917548590000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 37 coordinates: [ 0.120783790000000, 0.078534245000000, 0.167548590000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 38 coordinates: [ 0.620783790000000, 0.078534245000000, 0.167548590000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 39 coordinates: [ 0.120783790000000, 0.578534245000000, 0.167548590000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 40 coordinates: [ 0.620783790000000, 0.578534245000000, 0.167548590000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 41 coordinates: [ 0.171465755000000, 0.370783790000000, 0.332451410000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 42 coordinates: [ 0.671465755000000, 0.370783790000000, 0.332451410000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 43 coordinates: [ 0.171465755000000, 0.870783790000000, 0.332451410000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 44 coordinates: [ 0.671465755000000, 0.870783790000000, 0.332451410000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 45 coordinates: [ 0.120783790000000, 0.328534245000000, 0.082451410000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 46 coordinates: [ 0.620783790000000, 0.328534245000000, 0.082451410000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 47 coordinates: [ 0.120783790000000, 0.828534245000000, 0.082451410000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 48 coordinates: [ 0.620783790000000, 0.828534245000000, 0.082451410000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 49 coordinates: [ 0.379216210000000, 0.421465755000000, 0.167548590000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 50 coordinates: [ 0.879216210000000, 0.421465755000000, 0.167548590000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 51 coordinates: [ 0.379216210000000, 0.921465755000000, 0.167548590000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 52 coordinates: [ 0.879216210000000, 0.921465755000000, 0.167548590000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 53 coordinates: [ 0.328534245000000, 0.129216210000000, 0.332451410000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 54 coordinates: [ 0.828534245000000, 0.129216210000000, 0.332451410000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 55 coordinates: [ 0.328534245000000, 0.629216210000000, 0.332451410000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 56 coordinates: [ 0.828534245000000, 0.629216210000000, 0.332451410000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 57 coordinates: [ 0.379216210000000, 0.171465755000000, 0.082451410000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 58 coordinates: [ 0.879216210000000, 0.171465755000000, 0.082451410000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 59 coordinates: [ 0.379216210000000, 0.671465755000000, 0.082451410000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 60 coordinates: [ 0.879216210000000, 0.671465755000000, 0.082451410000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 61 coordinates: [ 0.171465755000000, 0.120783790000000, 0.917548590000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 62 coordinates: [ 0.671465755000000, 0.120783790000000, 0.917548590000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 63 coordinates: [ 0.171465755000000, 0.620783790000000, 0.917548590000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 64 coordinates: [ 0.671465755000000, 0.620783790000000, 0.917548590000000 ] mass: 35.453000 reduced_to: 29 - symbol: Zn # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 66 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 67 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Sr # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 85born_effective_charge:- # 1 (Cl) - [ -1.088257470000000, -0.363894100000000, -0.041734160000000 ] - [ -0.355832070000000, -1.284011940000000, 0.345813900000000 ] - [ -0.010093800000000, 0.400784080000000, -1.164758320000000 ]- # 2 (Cl) - [ -1.284011940000000, 0.355832070000000, -0.345813900000000 ] - [ 0.363894100000000, -1.088257470000000, -0.041734160000000 ] - [ -0.400784080000000, -0.010093800000000, -1.164758320000000 ]- # 3 (Cl) - [ -1.088257470000000, -0.363894100000000, -0.041734160000000 ] - [ -0.355832070000000, -1.284011940000000, 0.345813900000000 ] - [ -0.010093800000000, 0.400784080000000, -1.164758320000000 ]- # 4 (Cl) - [ -1.284011940000000, 0.355832070000000, 0.345813900000000 ] - [ 0.363894100000000, -1.088257470000000, 0.041734160000000 ] - [ 0.400784080000000, 0.010093800000000, -1.164758320000000 ]- # 5 (Cl) - [ -1.284011940000000, 0.355832070000000, 0.345813900000000 ] - [ 0.363894100000000, -1.088257470000000, 0.041734160000000 ] - [ 0.400784080000000, 0.010093800000000, -1.164758320000000 ]- # 6 (Cl) - [ -1.088257470000000, -0.363894100000000, 0.041734160000000 ] - [ -0.355832070000000, -1.284011940000000, -0.345813900000000 ] - [ 0.010093800000000, -0.400784080000000, -1.164758320000000 ]- # 7 (Cl) - [ -1.284011940000000, 0.355832070000000, -0.345813900000000 ] - [ 0.363894100000000, -1.088257470000000, -0.041734160000000 ] - [ -0.400784080000000, -0.010093800000000, -1.164758320000000 ]- # 8 (Cl) - [ -1.088257470000000, -0.363894100000000, 0.041734160000000 ] - [ -0.355832070000000, -1.284011940000000, -0.345813900000000 ] - [ 0.010093800000000, -0.400784080000000, -1.164758320000000 ]- # 9 (Zn) - [ 2.183463050000000, -0.033828710000000, -0.000000000000000 ] - [ 0.033828710000000, 2.183463060000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.951152130000000 ]- # 10 (Zn) - [ 2.183463060000000, -0.033828710000000, 0.000000000000000 ] - [ 0.033828710000000, 2.183463050000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.951152130000000 ]- # 11 (Sr) - [ 2.561075750000000, 0.049952760000000, 0.000000000000000 ] - [ -0.049952760000000, 2.561075750000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.707881160000000 ]- # 12 (Sr) - [ 2.561075750000000, 0.049952760000000, -0.000000000000000 ] - [ -0.049952760000000, 2.561075750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.707881160000000 ]dielectric_constant: - [ 3.307168260000000, -0.000000860000000, 0.000000000000000 ] - [ 0.000000860000000, 3.307168260000000, 0.000000000000000 ] - 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