# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ff1caba3-4a34-41f4-bb40-076920255041/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 Cs6K3GaSb4 / P6_3/mmc (194) / materials id 541811](https://mdr.nims.go.jp/datasets/d268301f-5287-4014-9201-01199e94bf8c) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.920958990000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.460479490000000, 9.457827910000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.404677810000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.209303140000000, 0.790696860000000, 0.458635830000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.790696860000000, 0.581393730000000, 0.958635830000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.418606270000000, 0.209303140000000, 0.958635830000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.581393730000000, 0.790696860000000, 0.458635830000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.209303140000000, 0.418606270000000, 0.458635830000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.790696860000000, 0.209303140000000, 0.541364170000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.790696860000000, 0.581393730000000, 0.541364170000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.790696860000000, 0.209303140000000, 0.958635830000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.418606270000000, 0.209303140000000, 0.541364170000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.581393730000000, 0.790696860000000, 0.041364170000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.209303140000000, 0.790696860000000, 0.041364170000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.209303140000000, 0.418606270000000, 0.041364170000000 ] mass: 132.905452 - symbol: Ga # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 69.723000 - symbol: Ga # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 69.723000 - symbol: Sb # 15 coordinates: [ 0.473412210000000, 0.946824420000000, 0.750000000000000 ] mass: 121.760000 - symbol: Sb # 16 coordinates: [ 0.946824420000000, 0.473412210000000, 0.250000000000000 ] mass: 121.760000 - symbol: Sb # 17 coordinates: [ 0.526587790000000, 0.473412210000000, 0.250000000000000 ] mass: 121.760000 - symbol: Sb # 18 coordinates: [ 0.473412210000000, 0.526587790000000, 0.750000000000000 ] mass: 121.760000 - symbol: Sb # 19 coordinates: [ 0.053175580000000, 0.526587790000000, 0.750000000000000 ] mass: 121.760000 - symbol: Sb # 20 coordinates: [ 0.526587790000000, 0.053175580000000, 0.250000000000000 ] mass: 121.760000 - symbol: Sb # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 - symbol: K # 23 coordinates: [ 0.119045940000000, 0.880954060000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 24 coordinates: [ 0.880954060000000, 0.761908110000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 25 coordinates: [ 0.238091890000000, 0.119045940000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 26 coordinates: [ 0.761908110000000, 0.880954060000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 27 coordinates: [ 0.119045940000000, 0.238091890000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 28 coordinates: [ 0.880954060000000, 0.119045940000000, 0.250000000000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.091567050193639, 0.052866261080253, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.105732522257322, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.087683318780226 ] # c*unit_cell: lattice: - [ 10.920958990000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.460479490000000, 9.457827910000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.404677810000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.209303140000000, 0.790696860000000, 0.458635830000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.790696860000000, 0.581393730000000, 0.958635830000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.418606270000000, 0.209303140000000, 0.958635830000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.581393730000000, 0.790696860000000, 0.458635830000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.209303140000000, 0.418606270000000, 0.458635830000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.790696860000000, 0.209303140000000, 0.541364170000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.790696860000000, 0.581393730000000, 0.541364170000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.790696860000000, 0.209303140000000, 0.958635830000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.418606270000000, 0.209303140000000, 0.541364170000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.581393730000000, 0.790696860000000, 0.041364170000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.209303140000000, 0.790696860000000, 0.041364170000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.209303140000000, 0.418606270000000, 0.041364170000000 ] mass: 132.905452 reduced_to: 12 - symbol: Ga # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.473412210000000, 0.946824420000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.946824420000000, 0.473412210000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 16 - symbol: Sb # 17 coordinates: [ 0.526587790000000, 0.473412210000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 18 coordinates: [ 0.473412210000000, 0.526587790000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 18 - symbol: Sb # 19 coordinates: [ 0.053175580000000, 0.526587790000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 19 - symbol: Sb # 20 coordinates: [ 0.526587790000000, 0.053175580000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 20 - symbol: Sb # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 22 - symbol: K # 23 coordinates: [ 0.119045940000000, 0.880954060000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 23 - symbol: K # 24 coordinates: [ 0.880954060000000, 0.761908110000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 24 - symbol: K # 25 coordinates: [ 0.238091890000000, 0.119045940000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.761908110000000, 0.880954060000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 26 - symbol: K # 27 coordinates: [ 0.119045940000000, 0.238091890000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 27 - symbol: K # 28 coordinates: [ 0.880954060000000, 0.119045940000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 28supercell: lattice: - [ 21.841917980000002, 0.000000000000000, 0.000000000000000 ] # a - [ -10.920958980000000, 18.915655820000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.404677810000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.104651570000000, 0.395348430000000, 0.458635830000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.604651570000000, 0.395348430000000, 0.458635830000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.104651570000000, 0.895348430000000, 0.458635830000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.604651570000000, 0.895348430000000, 0.458635830000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.395348430000000, 0.290696865000000, 0.958635830000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.895348430000000, 0.290696865000000, 0.958635830000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.395348430000000, 0.790696865000000, 0.958635830000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.895348430000000, 0.790696865000000, 0.958635830000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.209303135000000, 0.104651570000000, 0.958635830000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.709303135000000, 0.104651570000000, 0.958635830000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.209303135000000, 0.604651570000000, 0.958635830000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.709303135000000, 0.604651570000000, 0.958635830000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.290696865000000, 0.395348430000000, 0.458635830000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.790696865000000, 0.395348430000000, 0.458635830000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.290696865000000, 0.895348430000000, 0.458635830000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.790696865000000, 0.895348430000000, 0.458635830000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.104651570000000, 0.209303135000000, 0.458635830000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.604651570000000, 0.209303135000000, 0.458635830000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.104651570000000, 0.709303135000000, 0.458635830000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.604651570000000, 0.709303135000000, 0.458635830000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.395348430000000, 0.104651570000000, 0.541364170000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.895348430000000, 0.104651570000000, 0.541364170000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.395348430000000, 0.604651570000000, 0.541364170000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.895348430000000, 0.604651570000000, 0.541364170000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 25 coordinates: [ 0.395348430000000, 0.290696865000000, 0.541364170000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.895348430000000, 0.290696865000000, 0.541364170000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.395348430000000, 0.790696865000000, 0.541364170000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.895348430000000, 0.790696865000000, 0.541364170000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.395348430000000, 0.104651570000000, 0.958635830000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.895348430000000, 0.104651570000000, 0.958635830000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 31 coordinates: [ 0.395348430000000, 0.604651570000000, 0.958635830000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.895348430000000, 0.604651570000000, 0.958635830000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 33 coordinates: [ 0.209303135000000, 0.104651570000000, 0.541364170000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.709303135000000, 0.104651570000000, 0.541364170000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 35 coordinates: [ 0.209303135000000, 0.604651570000000, 0.541364170000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 36 coordinates: [ 0.709303135000000, 0.604651570000000, 0.541364170000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 37 coordinates: [ 0.290696865000000, 0.395348430000000, 0.041364170000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.790696865000000, 0.395348430000000, 0.041364170000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 39 coordinates: [ 0.290696865000000, 0.895348430000000, 0.041364170000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 40 coordinates: [ 0.790696865000000, 0.895348430000000, 0.041364170000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 41 coordinates: [ 0.104651570000000, 0.395348430000000, 0.041364170000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 42 coordinates: [ 0.604651570000000, 0.395348430000000, 0.041364170000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 43 coordinates: [ 0.104651570000000, 0.895348430000000, 0.041364170000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 44 coordinates: [ 0.604651570000000, 0.895348430000000, 0.041364170000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 45 coordinates: [ 0.104651570000000, 0.209303135000000, 0.041364170000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 46 coordinates: [ 0.604651570000000, 0.209303135000000, 0.041364170000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 47 coordinates: [ 0.104651570000000, 0.709303135000000, 0.041364170000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 48 coordinates: [ 0.604651570000000, 0.709303135000000, 0.041364170000000 ] mass: 132.905452 reduced_to: 45 - symbol: Ga # 49 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 50 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 51 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 52 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 53 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 54 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 55 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 56 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 53 - symbol: Sb # 57 coordinates: [ 0.236706105000000, 0.473412210000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 58 coordinates: [ 0.736706105000000, 0.473412210000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 59 coordinates: [ 0.236706105000000, 0.973412210000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 60 coordinates: [ 0.736706105000000, 0.973412210000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 61 coordinates: [ 0.473412210000000, 0.236706105000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 62 coordinates: [ 0.973412210000000, 0.236706105000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 63 coordinates: [ 0.473412210000000, 0.736706105000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 64 coordinates: [ 0.973412210000000, 0.736706105000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 65 coordinates: [ 0.263293895000000, 0.236706105000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 66 coordinates: [ 0.763293895000000, 0.236706105000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 67 coordinates: [ 0.263293895000000, 0.736706105000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 68 coordinates: [ 0.763293895000000, 0.736706105000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 69 coordinates: [ 0.236706105000000, 0.263293895000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 70 coordinates: [ 0.736706105000000, 0.263293895000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 71 coordinates: [ 0.236706105000000, 0.763293895000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 72 coordinates: [ 0.736706105000000, 0.763293895000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 73 coordinates: [ 0.026587790000000, 0.263293895000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 74 coordinates: [ 0.526587790000000, 0.263293895000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 75 coordinates: [ 0.026587790000000, 0.763293895000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 76 coordinates: [ 0.526587790000000, 0.763293895000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 77 coordinates: [ 0.263293895000000, 0.026587790000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 78 coordinates: [ 0.763293895000000, 0.026587790000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 79 coordinates: [ 0.263293895000000, 0.526587790000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 80 coordinates: [ 0.763293895000000, 0.526587790000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 85 - symbol: K # 89 coordinates: [ 0.059522970000000, 0.440477030000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 90 coordinates: [ 0.559522970000000, 0.440477030000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 91 coordinates: [ 0.059522970000000, 0.940477030000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 92 coordinates: [ 0.559522970000000, 0.940477030000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 93 coordinates: [ 0.440477030000000, 0.380954055000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 94 coordinates: [ 0.940477030000000, 0.380954055000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 95 coordinates: [ 0.440477030000000, 0.880954055000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 96 coordinates: [ 0.940477030000000, 0.880954055000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 97 coordinates: [ 0.119045945000000, 0.059522970000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 98 coordinates: [ 0.619045945000000, 0.059522970000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 99 coordinates: [ 0.119045945000000, 0.559522970000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 100 coordinates: [ 0.619045945000000, 0.559522970000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 101 coordinates: [ 0.380954055000000, 0.440477030000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 101 - symbol: K # 102 coordinates: [ 0.880954055000000, 0.440477030000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 101 - symbol: K # 103 coordinates: [ 0.380954055000000, 0.940477030000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 101 - symbol: K # 104 coordinates: [ 0.880954055000000, 0.940477030000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 101 - symbol: K # 105 coordinates: [ 0.059522970000000, 0.119045945000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 106 coordinates: [ 0.559522970000000, 0.119045945000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 107 coordinates: [ 0.059522970000000, 0.619045945000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 108 coordinates: [ 0.559522970000000, 0.619045945000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 109 coordinates: [ 0.440477030000000, 0.059522970000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 110 coordinates: [ 0.940477030000000, 0.059522970000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 111 coordinates: [ 0.440477030000000, 0.559522970000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 112 coordinates: [ 0.940477030000000, 0.559522970000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 109born_effective_charge:- # 1 (Cs) - [ 1.140572460000000, 0.043945570000000, 0.276385960000000 ] - [ 0.043945570000000, 1.191316430000000, -0.159571510000000 ] - [ 0.081121820000000, -0.046835710000000, 1.150299260000000 ]- # 2 (Cs) - [ 1.216688417503788, -0.000000001363374, -0.000000001121790 ] - [ -0.000000001527750, 1.115200472496213, -0.319143017764773 ] - [ -0.000000004740139, -0.093671411875610, 1.150299260000000 ]- # 3 (Cs) - [ 1.140572457496213, -0.043945568470540, 0.276385961121790 ] - [ -0.043945568638335, 1.191316432503787, 0.159571507764773 ] - [ 0.081121824740139, 0.046835701875610, 1.150299260000000 ]- # 4 (Cs) - [ 1.140572457496213, -0.043945568470540, -0.276385961121790 ] - [ -0.043945568638335, 1.191316432503787, -0.159571507764773 ] - [ -0.081121824740139, -0.046835701875610, 1.150299260000000 ]- # 5 (Cs) - [ 1.216688417503788, -0.000000001363374, 0.000000001121790 ] - [ -0.000000001527750, 1.115200472496213, 0.319143017764773 ] - [ 0.000000004740139, 0.093671411875610, 1.150299260000000 ]- # 6 (Cs) - [ 1.140572460000000, 0.043945570000000, 0.276385960000000 ] - [ 0.043945570000000, 1.191316430000000, -0.159571510000000 ] - [ 0.081121820000000, -0.046835710000000, 1.150299260000000 ]- # 7 (Cs) - [ 1.216688417503788, -0.000000001363374, 0.000000001121790 ] - [ -0.000000001527750, 1.115200472496213, 0.319143017764773 ] - [ 0.000000004740139, 0.093671411875610, 1.150299260000000 ]- # 8 (Cs) - [ 1.140572460000000, 0.043945570000000, -0.276385960000000 ] - [ 0.043945570000000, 1.191316430000000, 0.159571510000000 ] - [ -0.081121820000000, 0.046835710000000, 1.150299260000000 ]- # 9 (Cs) - [ 1.140572457496213, -0.043945568470540, -0.276385961121790 ] - [ -0.043945568638335, 1.191316432503787, -0.159571507764773 ] - [ -0.081121824740139, -0.046835701875610, 1.150299260000000 ]- # 10 (Cs) - [ 1.140572457496213, -0.043945568470540, 0.276385961121790 ] - [ -0.043945568638335, 1.191316432503787, 0.159571507764773 ] - [ 0.081121824740139, 0.046835701875610, 1.150299260000000 ]- # 11 (Cs) - [ 1.140572460000000, 0.043945570000000, -0.276385960000000 ] - [ 0.043945570000000, 1.191316430000000, 0.159571510000000 ] - [ -0.081121820000000, 0.046835710000000, 1.150299260000000 ]- # 12 (Cs) - [ 1.216688417503788, -0.000000001363374, -0.000000001121790 ] - [ -0.000000001527750, 1.115200472496213, -0.319143017764773 ] - [ -0.000000004740139, -0.093671411875610, 1.150299260000000 ]- # 13 (Ga) - [ 2.798459910000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.798459910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.047752630000000 ]- # 14 (Ga) - [ 2.798459910000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.798459910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.047752630000000 ]- # 15 (Sb) - [ -2.254817060000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -4.149480300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.039813180000000 ]- # 16 (Sb) - [ -3.675814490000000, -0.820413248696362, 0.000000000000000 ] - [ -0.820413248760170, -2.728482870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.039813180000000 ]- # 17 (Sb) - [ -3.675814490000000, 0.820413247193906, 0.000000000000000 ] - [ 0.820413250262627, -2.728482870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.039813180000000 ]- # 18 (Sb) - [ -3.675814490000000, 0.820413247193906, 0.000000000000000 ] - [ 0.820413250262627, -2.728482870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.039813180000000 ]- # 19 (Sb) - [ -3.675814490000000, -0.820413248696362, 0.000000000000000 ] - [ -0.820413248760170, -2.728482870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.039813180000000 ]- # 20 (Sb) - [ -2.254817060000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -4.149480300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.039813180000000 ]- # 21 (Sb) - [ -3.098641580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.098641580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.582050760000000 ]- # 22 (Sb) - [ -3.098641580000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.098641580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.582050760000000 ]- # 23 (K) - [ 1.147360140000000, -0.306641940000000, 0.000000000000000 ] - [ -0.306641940000000, 0.793280530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.949149120000000 ]- # 24 (K) - [ 0.616240722594256, 0.000000000815466, 0.000000000000000 ] - [ 0.000000001962447, 1.324399947405744, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.949149120000000 ]- # 25 (K) - [ 1.147360142405744, 0.306641938025628, 0.000000000000000 ] - [ 0.306641939196458, 0.793280527594256, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.949149120000000 ]- # 26 (K) - [ 1.147360142405744, 0.306641938025628, 0.000000000000000 ] - [ 0.306641939196458, 0.793280527594256, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.949149120000000 ]- # 27 (K) - [ 0.616240722594256, 0.000000000815466, 0.000000000000000 ] - [ 0.000000001962447, 1.324399947405744, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.949149120000000 ]- # 28 (K) - [ 1.147360140000000, -0.306641940000000, 0.000000000000000 ] - [ -0.306641940000000, 0.793280530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.949149120000000 ]dielectric_constant: - [ 9.903099790000001, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.903099790000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.092743310000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0145394700000000, 0.0007591900000000, 0.0000893600000000 ] - [ 0.0001052400000000, -0.0000197900000000, 0.0000337900000000 ] - [ 0.0000225200000000, -0.0000673200000000, 0.0000253200000000 ] - 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