# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/be634c28-50e9-43d8-978b-6c4c703e2e08/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 Sr5(Br4Cl)2 / P4/n (85) / materials id 28021](https://mdr.nims.go.jp/datasets/46857e79-6f49-4ea8-b5a1-325b9cc030f8) ## 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: "P4/n" number: 85 Hall_symbol: "P 4ab -1ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.367667500000000, -0.000000010000000, 0.000000000000000 ] # a - [ 0.000000010000000, 11.367667500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.936032540000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Br # 5 coordinates: [ 0.089510570000000, 0.709824860000000, 0.889884980000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.790175140000000, 0.589510570000000, 0.889884980000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.209824860000000, 0.410489430000000, 0.889884980000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.910489430000000, 0.290175140000000, 0.889884980000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.410489430000000, 0.790175140000000, 0.110115020000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.709824860000000, 0.910489430000000, 0.110115020000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.408626000000000, 0.213885960000000, 0.628514230000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.286114040000000, 0.908626000000000, 0.628514230000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.713885960000000, 0.091374000000000, 0.628514230000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.591374000000000, 0.786114040000000, 0.628514230000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.091374000000000, 0.286114040000000, 0.371485770000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.213885960000000, 0.591374000000000, 0.371485770000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.786114040000000, 0.408626000000000, 0.371485770000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.908626000000000, 0.713885960000000, 0.371485770000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.589510570000000, 0.209824860000000, 0.110115020000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.290175140000000, 0.089510570000000, 0.110115020000000 ] mass: 79.904000 - symbol: Sr # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.137249530000000 ] mass: 87.620000 - symbol: Sr # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.862750470000000 ] mass: 87.620000 - symbol: Sr # 23 coordinates: [ 0.855776040000000, 0.846277880000000, 0.750788660000000 ] mass: 87.620000 - symbol: Sr # 24 coordinates: [ 0.653722120000000, 0.355776040000000, 0.750788660000000 ] mass: 87.620000 - symbol: Sr # 25 coordinates: [ 0.346277880000000, 0.644223960000000, 0.750788660000000 ] mass: 87.620000 - symbol: Sr # 26 coordinates: [ 0.144223960000000, 0.153722120000000, 0.750788660000000 ] mass: 87.620000 - symbol: Sr # 27 coordinates: [ 0.644223960000000, 0.653722120000000, 0.249211340000000 ] mass: 87.620000 - symbol: Sr # 28 coordinates: [ 0.846277880000000, 0.144223960000000, 0.249211340000000 ] mass: 87.620000 - symbol: Sr # 29 coordinates: [ 0.153722120000000, 0.855776040000000, 0.249211340000000 ] mass: 87.620000 - symbol: Sr # 30 coordinates: [ 0.355776040000000, 0.346277880000000, 0.249211340000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.087968793950034, -0.000000000077385, 0.000000000000000 ] # a* - [ 0.000000000077385, 0.087968793950034, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.144174640795442 ] # c*unit_cell: lattice: - [ 11.367667500000000, -0.000000010000000, 0.000000000000000 ] # a - [ 0.000000010000000, 11.367667500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.936032540000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.089510570000000, 0.709824860000000, 0.889884980000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.790175140000000, 0.589510570000000, 0.889884980000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.209824860000000, 0.410489430000000, 0.889884980000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.910489430000000, 0.290175140000000, 0.889884980000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.410489430000000, 0.790175140000000, 0.110115020000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.709824860000000, 0.910489430000000, 0.110115020000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.408626000000000, 0.213885960000000, 0.628514230000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.286114040000000, 0.908626000000000, 0.628514230000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.713885960000000, 0.091374000000000, 0.628514230000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.591374000000000, 0.786114040000000, 0.628514230000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.091374000000000, 0.286114040000000, 0.371485770000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.213885960000000, 0.591374000000000, 0.371485770000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.786114040000000, 0.408626000000000, 0.371485770000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.908626000000000, 0.713885960000000, 0.371485770000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.589510570000000, 0.209824860000000, 0.110115020000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.290175140000000, 0.089510570000000, 0.110115020000000 ] mass: 79.904000 reduced_to: 20 - symbol: Sr # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.137249530000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.862750470000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 23 coordinates: [ 0.855776040000000, 0.846277880000000, 0.750788660000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.653722120000000, 0.355776040000000, 0.750788660000000 ] mass: 87.620000 reduced_to: 24 - symbol: Sr # 25 coordinates: [ 0.346277880000000, 0.644223960000000, 0.750788660000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.144223960000000, 0.153722120000000, 0.750788660000000 ] mass: 87.620000 reduced_to: 26 - symbol: Sr # 27 coordinates: [ 0.644223960000000, 0.653722120000000, 0.249211340000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 28 coordinates: [ 0.846277880000000, 0.144223960000000, 0.249211340000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 29 coordinates: [ 0.153722120000000, 0.855776040000000, 0.249211340000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.355776040000000, 0.346277880000000, 0.249211340000000 ] mass: 87.620000 reduced_to: 30supercell: lattice: - [ 11.367667500000000, -0.000000010000000, 0.000000000000000 ] # a - [ 0.000000010000000, 11.367667500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.872065080000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Br # 9 coordinates: [ 0.089510570000000, 0.709824860000000, 0.444942490000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.089510570000000, 0.709824860000000, 0.944942490000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 11 coordinates: [ 0.790175140000000, 0.589510570000000, 0.444942490000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.790175140000000, 0.589510570000000, 0.944942490000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 13 coordinates: [ 0.209824860000000, 0.410489430000000, 0.444942490000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.209824860000000, 0.410489430000000, 0.944942490000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 15 coordinates: [ 0.910489430000000, 0.290175140000000, 0.444942490000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.910489430000000, 0.290175140000000, 0.944942490000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 17 coordinates: [ 0.410489430000000, 0.790175140000000, 0.055057510000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.410489430000000, 0.790175140000000, 0.555057510000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 19 coordinates: [ 0.709824860000000, 0.910489430000000, 0.055057510000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.709824860000000, 0.910489430000000, 0.555057510000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 21 coordinates: [ 0.408626000000000, 0.213885960000000, 0.314257115000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.408626000000000, 0.213885960000000, 0.814257115000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 23 coordinates: [ 0.286114040000000, 0.908626000000000, 0.314257115000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.286114040000000, 0.908626000000000, 0.814257115000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 25 coordinates: [ 0.713885960000000, 0.091374000000000, 0.314257115000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.713885960000000, 0.091374000000000, 0.814257115000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 27 coordinates: [ 0.591374000000000, 0.786114040000000, 0.314257115000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.591374000000000, 0.786114040000000, 0.814257115000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 29 coordinates: [ 0.091374000000000, 0.286114040000000, 0.185742885000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.091374000000000, 0.286114040000000, 0.685742885000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 31 coordinates: [ 0.213885960000000, 0.591374000000000, 0.185742885000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 32 coordinates: [ 0.213885960000000, 0.591374000000000, 0.685742885000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 33 coordinates: [ 0.786114040000000, 0.408626000000000, 0.185742885000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.786114040000000, 0.408626000000000, 0.685742885000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.908626000000000, 0.713885960000000, 0.185742885000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 36 coordinates: [ 0.908626000000000, 0.713885960000000, 0.685742885000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 37 coordinates: [ 0.589510570000000, 0.209824860000000, 0.055057510000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.589510570000000, 0.209824860000000, 0.555057510000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.290175140000000, 0.089510570000000, 0.055057510000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 40 coordinates: [ 0.290175140000000, 0.089510570000000, 0.555057510000000 ] mass: 79.904000 reduced_to: 39 - symbol: Sr # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.068624765000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 42 coordinates: [ 0.000000000000000, 0.500000000000000, 0.568624765000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 43 coordinates: [ 0.500000000000000, 0.000000000000000, 0.431375235000000 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 44 coordinates: [ 0.500000000000000, 0.000000000000000, 0.931375235000000 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 45 coordinates: [ 0.855776040000000, 0.846277880000000, 0.375394330000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 46 coordinates: [ 0.855776040000000, 0.846277880000000, 0.875394330000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 47 coordinates: [ 0.653722120000000, 0.355776040000000, 0.375394330000000 ] mass: 87.620000 reduced_to: 47 - symbol: Sr # 48 coordinates: [ 0.653722120000000, 0.355776040000000, 0.875394330000000 ] mass: 87.620000 reduced_to: 47 - symbol: Sr # 49 coordinates: [ 0.346277880000000, 0.644223960000000, 0.375394330000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.346277880000000, 0.644223960000000, 0.875394330000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.144223960000000, 0.153722120000000, 0.375394330000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 52 coordinates: [ 0.144223960000000, 0.153722120000000, 0.875394330000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 53 coordinates: [ 0.644223960000000, 0.653722120000000, 0.124605670000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 54 coordinates: [ 0.644223960000000, 0.653722120000000, 0.624605670000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 55 coordinates: [ 0.846277880000000, 0.144223960000000, 0.124605670000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 56 coordinates: [ 0.846277880000000, 0.144223960000000, 0.624605670000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 57 coordinates: [ 0.153722120000000, 0.855776040000000, 0.124605670000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 58 coordinates: [ 0.153722120000000, 0.855776040000000, 0.624605670000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 59 coordinates: [ 0.355776040000000, 0.346277880000000, 0.124605670000000 ] mass: 87.620000 reduced_to: 59 - symbol: Sr # 60 coordinates: [ 0.355776040000000, 0.346277880000000, 0.624605670000000 ] mass: 87.620000 reduced_to: 59born_effective_charge:- # 1 (Cl) - [ -1.338532520000000, -0.016547040000000, 0.000000000000000 ] - [ 0.016547040000000, -1.338532520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.304648720000000 ]- # 2 (Cl) - [ -1.338532520000000, -0.016547040000000, 0.000000000000000 ] - [ 0.016547040000000, -1.338532520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.304648720000000 ]- # 3 (Cl) - [ -1.338003300000000, 0.020347140000000, 0.000000000000000 ] - [ -0.020347140000000, -1.338003300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.231627760000000 ]- # 4 (Cl) - [ -1.338003300000000, 0.020347140000000, 0.000000000000000 ] - [ -0.020347140000000, -1.338003300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.231627760000000 ]- # 5 (Br) - [ -1.415689540000000, 0.106308990000000, 0.000285140000000 ] - [ 0.102335050000000, -1.130722660000000, 0.056170580000000 ] - [ 0.046888420000000, 0.061049040000000, -1.144044570000000 ]- # 6 (Br) - [ -1.130722660000000, -0.102335050000000, -0.056170580000000 ] - [ -0.106308990000000, -1.415689540000000, 0.000285140000000 ] - [ -0.061049040000000, 0.046888420000000, -1.144044570000000 ]- # 7 (Br) - [ -1.130722660000000, -0.102335050000000, 0.056170580000000 ] - [ -0.106308990000000, -1.415689540000000, -0.000285140000000 ] - [ 0.061049040000000, -0.046888420000000, -1.144044570000000 ]- # 8 (Br) - [ -1.415689540000000, 0.106308990000000, -0.000285140000000 ] - [ 0.102335050000000, -1.130722660000000, -0.056170580000000 ] - [ -0.046888420000000, -0.061049040000000, -1.144044570000000 ]- # 9 (Br) - [ -1.415689540000000, 0.106308990000000, 0.000285140000000 ] - [ 0.102335050000000, -1.130722660000000, 0.056170580000000 ] - [ 0.046888420000000, 0.061049040000000, -1.144044570000000 ]- # 10 (Br) - [ -1.130722660000000, -0.102335050000000, -0.056170580000000 ] - [ -0.106308990000000, -1.415689540000000, 0.000285140000000 ] - [ -0.061049040000000, 0.046888420000000, -1.144044570000000 ]- # 11 (Br) - [ -1.428933710000000, -0.074022450000000, -0.178863130000000 ] - [ -0.072190720000000, -1.147930110000000, 0.390283660000000 ] - [ -0.139269290000000, 0.377338820000000, -1.249993410000000 ]- # 12 (Br) - [ -1.147930110000000, 0.072190720000000, -0.390283660000000 ] - [ 0.074022450000000, -1.428933710000000, -0.178863130000000 ] - [ -0.377338820000000, -0.139269290000000, -1.249993410000000 ]- # 13 (Br) - [ -1.147930110000000, 0.072190720000000, 0.390283660000000 ] - [ 0.074022450000000, -1.428933710000000, 0.178863130000000 ] - [ 0.377338820000000, 0.139269290000000, -1.249993410000000 ]- # 14 (Br) - [ -1.428933710000000, -0.074022450000000, 0.178863130000000 ] - [ -0.072190720000000, -1.147930110000000, -0.390283660000000 ] - [ 0.139269290000000, -0.377338820000000, -1.249993410000000 ]- # 15 (Br) - [ -1.428933710000000, -0.074022450000000, -0.178863130000000 ] - [ -0.072190720000000, -1.147930110000000, 0.390283660000000 ] - [ -0.139269290000000, 0.377338820000000, -1.249993410000000 ]- # 16 (Br) - [ -1.147930110000000, 0.072190720000000, -0.390283660000000 ] - [ 0.074022450000000, -1.428933710000000, -0.178863130000000 ] - [ -0.377338820000000, -0.139269290000000, -1.249993410000000 ]- # 17 (Br) - [ -1.147930110000000, 0.072190720000000, 0.390283660000000 ] - [ 0.074022450000000, -1.428933710000000, 0.178863130000000 ] - [ 0.377338820000000, 0.139269290000000, -1.249993410000000 ]- # 18 (Br) - [ -1.428933710000000, -0.074022450000000, 0.178863130000000 ] - [ -0.072190720000000, -1.147930110000000, -0.390283660000000 ] - [ 0.139269290000000, -0.377338820000000, -1.249993410000000 ]- # 19 (Br) - [ -1.415689540000000, 0.106308990000000, -0.000285140000000 ] - [ 0.102335050000000, -1.130722660000000, -0.056170580000000 ] - [ -0.046888420000000, -0.061049040000000, -1.144044570000000 ]- # 20 (Br) - [ -1.130722660000000, -0.102335050000000, 0.056170580000000 ] - [ -0.106308990000000, -1.415689540000000, -0.000285140000000 ] - [ 0.061049040000000, -0.046888420000000, -1.144044570000000 ]- # 21 (Sr) - [ 2.577128550000000, -0.007003350000000, 0.000000000000000 ] - [ 0.007003350000000, 2.577128550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.149137650000000 ]- # 22 (Sr) - [ 2.577128550000000, -0.007003350000000, 0.000000000000000 ] - [ 0.007003350000000, 2.577128550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.149137650000000 ]- # 23 (Sr) - [ 2.580988540000000, 0.028082320000000, -0.033666160000000 ] - [ 0.028622900000000, 2.591991120000000, 0.024498920000000 ] - [ -0.007029040000000, -0.046127690000000, 2.490822680000000 ]- # 24 (Sr) - [ 2.591991120000000, -0.028622900000000, -0.024498920000000 ] - [ -0.028082320000000, 2.580988540000000, -0.033666160000000 ] - [ 0.046127690000000, -0.007029040000000, 2.490822680000000 ]- # 25 (Sr) - [ 2.591991120000000, -0.028622900000000, 0.024498920000000 ] - [ -0.028082320000000, 2.580988540000000, 0.033666160000000 ] - [ -0.046127690000000, 0.007029040000000, 2.490822680000000 ]- # 26 (Sr) - [ 2.580988540000000, 0.028082320000000, 0.033666160000000 ] - [ 0.028622900000000, 2.591991120000000, -0.024498920000000 ] - [ 0.007029040000000, 0.046127690000000, 2.490822680000000 ]- # 27 (Sr) - [ 2.580988540000000, 0.028082320000000, -0.033666160000000 ] - [ 0.028622900000000, 2.591991120000000, 0.024498920000000 ] - [ -0.007029040000000, -0.046127690000000, 2.490822680000000 ]- # 28 (Sr) - [ 2.591991120000000, -0.028622900000000, -0.024498920000000 ] - [ -0.028082320000000, 2.580988540000000, -0.033666160000000 ] - [ 0.046127690000000, -0.007029040000000, 2.490822680000000 ]- # 29 (Sr) - [ 2.591991120000000, -0.028622900000000, 0.024498920000000 ] - [ -0.028082320000000, 2.580988540000000, 0.033666160000000 ] - [ -0.046127690000000, 0.007029040000000, 2.490822680000000 ]- # 30 (Sr) - [ 2.580988540000000, 0.028082320000000, 0.033666160000000 ] - [ 0.028622900000000, 2.591991120000000, -0.024498920000000 ] - [ 0.007029040000000, 0.046127690000000, 2.490822680000000 ]dielectric_constant: - [ 3.586110450000000, -0.000000300000000, 0.000000000000000 ] - [ 0.000000300000000, 3.586110450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.481926370000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000087969, 0.0000000000000000 ] forces: - 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