# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a4f9a94c-b1dd-4a54-9958-d3960067aab3/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 Cs6K3AlSb4 / P6_3/mmc (194) / materials id 17120](https://mdr.nims.go.jp/datasets/f507ef24-0cb5-4586-8045-6bea79a156dd) ## 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: - [ 10.926892130000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.463446060000000, 9.462966170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.418542120000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 26.981539 - symbol: K # 3 coordinates: [ 0.119263580000000, 0.238527150000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.761472850000000, 0.880736420000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.880736420000000, 0.761472850000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.880736420000000, 0.119263580000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.238527150000000, 0.119263580000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.119263580000000, 0.880736420000000, 0.750000000000000 ] mass: 39.098300 - symbol: Sb # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 10 coordinates: [ 0.526244750000000, 0.052489520000000, 0.250000000000000 ] mass: 121.760000 - symbol: Sb # 11 coordinates: [ 0.526244750000000, 0.473755250000000, 0.250000000000000 ] mass: 121.760000 - symbol: Sb # 12 coordinates: [ 0.473755250000000, 0.526244750000000, 0.750000000000000 ] mass: 121.760000 - symbol: Sb # 13 coordinates: [ 0.052489520000000, 0.526244750000000, 0.750000000000000 ] mass: 121.760000 - symbol: Sb # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 15 coordinates: [ 0.947510480000000, 0.473755250000000, 0.250000000000000 ] mass: 121.760000 - symbol: Sb # 16 coordinates: [ 0.473755250000000, 0.947510480000000, 0.750000000000000 ] mass: 121.760000 - symbol: Cs # 17 coordinates: [ 0.418015370000000, 0.209007680000000, 0.957186200000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.790992320000000, 0.209007680000000, 0.957186200000000 ] mass: 132.905452 - symbol: Cs # 19 coordinates: [ 0.790992320000000, 0.581984630000000, 0.957186200000000 ] mass: 132.905452 - symbol: Cs # 20 coordinates: [ 0.209007680000000, 0.418015370000000, 0.457186200000000 ] mass: 132.905452 - symbol: Cs # 21 coordinates: [ 0.209007680000000, 0.790992320000000, 0.042813800000000 ] mass: 132.905452 - symbol: Cs # 22 coordinates: [ 0.581984630000000, 0.790992320000000, 0.457186200000000 ] mass: 132.905452 - symbol: Cs # 23 coordinates: [ 0.209007680000000, 0.790992320000000, 0.457186200000000 ] mass: 132.905452 - symbol: Cs # 24 coordinates: [ 0.418015370000000, 0.209007680000000, 0.542813800000000 ] mass: 132.905452 - symbol: Cs # 25 coordinates: [ 0.790992320000000, 0.581984630000000, 0.542813800000000 ] mass: 132.905452 - symbol: Cs # 26 coordinates: [ 0.209007680000000, 0.418015370000000, 0.042813800000000 ] mass: 132.905452 - symbol: Cs # 27 coordinates: [ 0.581984630000000, 0.790992320000000, 0.042813800000000 ] mass: 132.905452 - symbol: Cs # 28 coordinates: [ 0.790992320000000, 0.209007680000000, 0.542813800000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.091517330646514, 0.052837555430298, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.105675110957308, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.087576854338389 ] # c*unit_cell: lattice: - [ 10.926892130000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.463446060000000, 9.462966170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.418542120000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.119263580000000, 0.238527150000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.761472850000000, 0.880736420000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.880736420000000, 0.761472850000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.880736420000000, 0.119263580000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.238527150000000, 0.119263580000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.119263580000000, 0.880736420000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 8 - symbol: Sb # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.526244750000000, 0.052489520000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 11 coordinates: [ 0.526244750000000, 0.473755250000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 12 coordinates: [ 0.473755250000000, 0.526244750000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 12 - symbol: Sb # 13 coordinates: [ 0.052489520000000, 0.526244750000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.947510480000000, 0.473755250000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.473755250000000, 0.947510480000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.418015370000000, 0.209007680000000, 0.957186200000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.790992320000000, 0.209007680000000, 0.957186200000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.790992320000000, 0.581984630000000, 0.957186200000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.209007680000000, 0.418015370000000, 0.457186200000000 ] mass: 132.905452 reduced_to: 20 - symbol: Cs # 21 coordinates: [ 0.209007680000000, 0.790992320000000, 0.042813800000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.581984630000000, 0.790992320000000, 0.457186200000000 ] mass: 132.905452 reduced_to: 22 - symbol: Cs # 23 coordinates: [ 0.209007680000000, 0.790992320000000, 0.457186200000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.418015370000000, 0.209007680000000, 0.542813800000000 ] mass: 132.905452 reduced_to: 24 - symbol: Cs # 25 coordinates: [ 0.790992320000000, 0.581984630000000, 0.542813800000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.209007680000000, 0.418015370000000, 0.042813800000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 27 coordinates: [ 0.581984630000000, 0.790992320000000, 0.042813800000000 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 28 coordinates: [ 0.790992320000000, 0.209007680000000, 0.542813800000000 ] mass: 132.905452 reduced_to: 28supercell: lattice: - [ 21.853784260000001, 0.000000000000000, 0.000000000000000 ] # a - [ -10.926892120000000, 18.925932339999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.418542120000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.059631790000000, 0.119263575000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.559631790000000, 0.119263575000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.059631790000000, 0.619263575000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.559631790000000, 0.619263575000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.380736425000000, 0.440368210000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.880736425000000, 0.440368210000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.380736425000000, 0.940368210000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.880736425000000, 0.940368210000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.440368210000000, 0.380736425000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.940368210000000, 0.380736425000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.440368210000000, 0.880736425000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.940368210000000, 0.880736425000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.440368210000000, 0.059631790000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.940368210000000, 0.059631790000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.440368210000000, 0.559631790000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 24 coordinates: [ 0.940368210000000, 0.559631790000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 25 coordinates: [ 0.119263575000000, 0.059631790000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.619263575000000, 0.059631790000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.119263575000000, 0.559631790000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.619263575000000, 0.559631790000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.059631790000000, 0.440368210000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 30 coordinates: [ 0.559631790000000, 0.440368210000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 31 coordinates: [ 0.059631790000000, 0.940368210000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 32 coordinates: [ 0.559631790000000, 0.940368210000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: Sb # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 37 coordinates: [ 0.263122375000000, 0.026244760000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 38 coordinates: [ 0.763122375000000, 0.026244760000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 39 coordinates: [ 0.263122375000000, 0.526244760000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 40 coordinates: [ 0.763122375000000, 0.526244760000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 41 coordinates: [ 0.263122375000000, 0.236877625000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 42 coordinates: [ 0.763122375000000, 0.236877625000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 43 coordinates: [ 0.263122375000000, 0.736877625000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 44 coordinates: [ 0.763122375000000, 0.736877625000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 45 coordinates: [ 0.236877625000000, 0.263122375000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 45 - symbol: Sb # 46 coordinates: [ 0.736877625000000, 0.263122375000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 45 - symbol: Sb # 47 coordinates: [ 0.236877625000000, 0.763122375000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 45 - symbol: Sb # 48 coordinates: [ 0.736877625000000, 0.763122375000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 45 - symbol: Sb # 49 coordinates: [ 0.026244760000000, 0.263122375000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 50 coordinates: [ 0.526244760000000, 0.263122375000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 51 coordinates: [ 0.026244760000000, 0.763122375000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 52 coordinates: [ 0.526244760000000, 0.763122375000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 57 coordinates: [ 0.473755240000000, 0.236877625000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 58 coordinates: [ 0.973755240000000, 0.236877625000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 59 coordinates: [ 0.473755240000000, 0.736877625000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 60 coordinates: [ 0.973755240000000, 0.736877625000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 61 coordinates: [ 0.236877625000000, 0.473755240000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 62 coordinates: [ 0.736877625000000, 0.473755240000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 63 coordinates: [ 0.236877625000000, 0.973755240000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 64 coordinates: [ 0.736877625000000, 0.973755240000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: Cs # 65 coordinates: [ 0.209007685000000, 0.104503840000000, 0.957186200000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 66 coordinates: [ 0.709007685000000, 0.104503840000000, 0.957186200000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 67 coordinates: [ 0.209007685000000, 0.604503840000000, 0.957186200000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 68 coordinates: [ 0.709007685000000, 0.604503840000000, 0.957186200000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 69 coordinates: [ 0.395496160000000, 0.104503840000000, 0.957186200000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 70 coordinates: [ 0.895496160000000, 0.104503840000000, 0.957186200000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 71 coordinates: [ 0.395496160000000, 0.604503840000000, 0.957186200000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 72 coordinates: [ 0.895496160000000, 0.604503840000000, 0.957186200000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 73 coordinates: [ 0.395496160000000, 0.290992315000000, 0.957186200000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 74 coordinates: [ 0.895496160000000, 0.290992315000000, 0.957186200000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 75 coordinates: [ 0.395496160000000, 0.790992315000000, 0.957186200000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 76 coordinates: [ 0.895496160000000, 0.790992315000000, 0.957186200000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 77 coordinates: [ 0.104503840000000, 0.209007685000000, 0.457186200000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 78 coordinates: [ 0.604503840000000, 0.209007685000000, 0.457186200000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 79 coordinates: [ 0.104503840000000, 0.709007685000000, 0.457186200000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 80 coordinates: [ 0.604503840000000, 0.709007685000000, 0.457186200000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 81 coordinates: [ 0.104503840000000, 0.395496160000000, 0.042813800000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 82 coordinates: [ 0.604503840000000, 0.395496160000000, 0.042813800000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 83 coordinates: [ 0.104503840000000, 0.895496160000000, 0.042813800000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 84 coordinates: [ 0.604503840000000, 0.895496160000000, 0.042813800000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 85 coordinates: [ 0.290992315000000, 0.395496160000000, 0.457186200000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 86 coordinates: [ 0.790992315000000, 0.395496160000000, 0.457186200000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 87 coordinates: [ 0.290992315000000, 0.895496160000000, 0.457186200000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 88 coordinates: [ 0.790992315000000, 0.895496160000000, 0.457186200000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 89 coordinates: [ 0.104503840000000, 0.395496160000000, 0.457186200000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 90 coordinates: [ 0.604503840000000, 0.395496160000000, 0.457186200000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 91 coordinates: [ 0.104503840000000, 0.895496160000000, 0.457186200000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 92 coordinates: [ 0.604503840000000, 0.895496160000000, 0.457186200000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 93 coordinates: [ 0.209007685000000, 0.104503840000000, 0.542813800000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 94 coordinates: [ 0.709007685000000, 0.104503840000000, 0.542813800000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 95 coordinates: [ 0.209007685000000, 0.604503840000000, 0.542813800000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 96 coordinates: [ 0.709007685000000, 0.604503840000000, 0.542813800000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 97 coordinates: [ 0.395496160000000, 0.290992315000000, 0.542813800000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.895496160000000, 0.290992315000000, 0.542813800000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.395496160000000, 0.790992315000000, 0.542813800000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.895496160000000, 0.790992315000000, 0.542813800000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.104503840000000, 0.209007685000000, 0.042813800000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 102 coordinates: [ 0.604503840000000, 0.209007685000000, 0.042813800000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 103 coordinates: [ 0.104503840000000, 0.709007685000000, 0.042813800000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 104 coordinates: [ 0.604503840000000, 0.709007685000000, 0.042813800000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 105 coordinates: [ 0.290992315000000, 0.395496160000000, 0.042813800000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 106 coordinates: [ 0.790992315000000, 0.395496160000000, 0.042813800000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 107 coordinates: [ 0.290992315000000, 0.895496160000000, 0.042813800000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 108 coordinates: [ 0.790992315000000, 0.895496160000000, 0.042813800000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 109 coordinates: [ 0.395496160000000, 0.104503840000000, 0.542813800000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.895496160000000, 0.104503840000000, 0.542813800000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 111 coordinates: [ 0.395496160000000, 0.604503840000000, 0.542813800000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 112 coordinates: [ 0.895496160000000, 0.604503840000000, 0.542813800000000 ] mass: 132.905452 reduced_to: 109born_effective_charge:- # 1 (Al) - [ 2.599829550000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.599829550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.046866970000000 ]- # 2 (Al) - [ 2.599829550000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.599829550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.046866970000000 ]- # 3 (K) - [ 0.633728260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.292181090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.946521630000000 ]- # 4 (K) - [ 1.127567882500000, 0.285118439278174, 0.000000000000000 ] - [ 0.285118438695582, 0.798341467500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.946521630000000 ]- # 5 (K) - [ 0.633728260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.292181090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.946521630000000 ]- # 6 (K) - [ 1.127567882500000, -0.285118438756309, 0.000000000000000 ] - [ -0.285118439217448, 0.798341467500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.946521630000000 ]- # 7 (K) - [ 1.127567882500000, 0.285118439278174, 0.000000000000000 ] - [ 0.285118438695582, 0.798341467500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.946521630000000 ]- # 8 (K) - [ 1.127567882500000, -0.285118438756309, 0.000000000000000 ] - [ -0.285118439217448, 0.798341467500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.946521630000000 ]- # 9 (Sb) - [ -3.060621200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.060621200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.577628200000000 ]- # 10 (Sb) - [ -2.311527670000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.916797160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.049260010000000 ]- # 11 (Sb) - [ -3.515479787500000, 0.695102078567930, 0.000000000000000 ] - [ 0.695102079692160, -2.712845042500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.049260010000000 ]- # 12 (Sb) - [ -3.515479787500000, 0.695102078567930, 0.000000000000000 ] - [ 0.695102079692160, -2.712845042500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.049260010000000 ]- # 13 (Sb) - [ -3.515479787500000, -0.695102079840208, 0.000000000000000 ] - [ -0.695102078419882, -2.712845042500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.049260010000000 ]- # 14 (Sb) - [ -3.060621200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.060621200000000, 0.000000000000000 ] - 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[ -0.000000000216737, -0.091677980291498, 1.155451720000000 ]- # 20 (Cs) - [ 1.211360116547003, -0.000000001941424, 0.000000000733242 ] - [ -0.000000002045754, 1.093444843452997, 0.248233641497190 ] - [ 0.000000000216737, 0.091677980291498, 1.155451720000000 ]- # 21 (Cs) - [ 1.122923663452997, 0.051058812004464, -0.214976639266758 ] - [ 0.051058811982714, 1.181881296547003, 0.124116821497190 ] - [ -0.079395459783263, 0.045838990291498, 1.155451720000000 ]- # 22 (Cs) - [ 1.122923660000000, -0.051058810000000, -0.214976640000000 ] - [ -0.051058810000000, 1.181881300000000, -0.124116820000000 ] - [ -0.079395460000000, -0.045838990000000, 1.155451720000000 ]- # 23 (Cs) - [ 1.122923663452997, 0.051058812004464, 0.214976639266758 ] - [ 0.051058811982714, 1.181881296547003, -0.124116821497190 ] - [ 0.079395459783263, -0.045838990291498, 1.155451720000000 ]- # 24 (Cs) - [ 1.122923660000000, -0.051058810000000, -0.214976640000000 ] - [ -0.051058810000000, 1.181881300000000, -0.124116820000000 ] - 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