# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/44cd29fe-410c-4ec9-9cd7-afcab8868260/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 Cs4SiTe4 / P-43n (218) / materials id 574224](https://mdr.nims.go.jp/datasets/90d1a661-3a90-4adb-8643-b423efb0e9a1) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-43n" number: 218 Hall_symbol: "P -4n 2 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 15.021104149999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.021104149999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.021104149999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.634728220000000, 0.411529220000000, 0.850982270000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.911529220000000, 0.134728220000000, 0.350982270000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.365271780000000, 0.411529220000000, 0.149017730000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.088470780000000, 0.134728220000000, 0.649017730000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.088470780000000, 0.865271780000000, 0.350982270000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.850982270000000, 0.365271780000000, 0.588470780000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.588470780000000, 0.850982270000000, 0.365271780000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.149485800000000, 0.149485800000000, 0.149485800000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.865271780000000, 0.350982270000000, 0.088470780000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.350514200000000, 0.350514200000000, 0.649485800000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.134728220000000, 0.649017730000000, 0.088470780000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.365271780000000, 0.588470780000000, 0.850982270000000 ] mass: 132.905452 - symbol: Cs # 13 coordinates: [ 0.634728220000000, 0.588470780000000, 0.149017730000000 ] mass: 132.905452 - symbol: Cs # 14 coordinates: [ 0.350982270000000, 0.088470780000000, 0.865271780000000 ] mass: 132.905452 - symbol: Cs # 15 coordinates: [ 0.649485800000000, 0.350514200000000, 0.350514200000000 ] mass: 132.905452 - symbol: Cs # 16 coordinates: [ 0.411529220000000, 0.149017730000000, 0.365271780000000 ] mass: 132.905452 - symbol: Cs # 17 coordinates: [ 0.149017730000000, 0.634728220000000, 0.588470780000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.911529220000000, 0.865271780000000, 0.649017730000000 ] mass: 132.905452 - symbol: Cs # 19 coordinates: [ 0.411529220000000, 0.850982270000000, 0.634728220000000 ] mass: 132.905452 - symbol: Cs # 20 coordinates: [ 0.850982270000000, 0.634728220000000, 0.411529220000000 ] mass: 132.905452 - symbol: Cs # 21 coordinates: [ 0.865271780000000, 0.649017730000000, 0.911529220000000 ] mass: 132.905452 - symbol: Cs # 22 coordinates: [ 0.850514200000000, 0.149485800000000, 0.850514200000000 ] mass: 132.905452 - symbol: Cs # 23 coordinates: [ 0.350982270000000, 0.911529220000000, 0.134728220000000 ] mass: 132.905452 - symbol: Cs # 24 coordinates: [ 0.649485800000000, 0.649485800000000, 0.649485800000000 ] mass: 132.905452 - symbol: Cs # 25 coordinates: [ 0.649017730000000, 0.088470780000000, 0.134728220000000 ] mass: 132.905452 - symbol: Cs # 26 coordinates: [ 0.649017730000000, 0.911529220000000, 0.865271780000000 ] mass: 132.905452 - symbol: Cs # 27 coordinates: [ 0.588470780000000, 0.149017730000000, 0.634728220000000 ] mass: 132.905452 - symbol: Cs # 28 coordinates: [ 0.350514200000000, 0.649485800000000, 0.350514200000000 ] mass: 132.905452 - symbol: Cs # 29 coordinates: [ 0.134728220000000, 0.350982270000000, 0.911529220000000 ] mass: 132.905452 - symbol: Cs # 30 coordinates: [ 0.149017730000000, 0.365271780000000, 0.411529220000000 ] mass: 132.905452 - symbol: Cs # 31 coordinates: [ 0.149485800000000, 0.850514200000000, 0.850514200000000 ] mass: 132.905452 - symbol: Cs # 32 coordinates: [ 0.850514200000000, 0.850514200000000, 0.149485800000000 ] mass: 132.905452 - symbol: Si # 33 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 35 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 37 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 38 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Te # 41 coordinates: [ 0.104772160000000, 0.405407870000000, 0.158188280000000 ] mass: 127.600000 - symbol: Te # 42 coordinates: [ 0.341811720000000, 0.094592130000000, 0.604772160000000 ] mass: 127.600000 - symbol: Te # 43 coordinates: [ 0.841811720000000, 0.895227840000000, 0.405407870000000 ] mass: 127.600000 - symbol: Te # 44 coordinates: [ 0.158188280000000, 0.895227840000000, 0.594592130000000 ] mass: 127.600000 - symbol: Te # 45 coordinates: [ 0.341811720000000, 0.905407870000000, 0.395227840000000 ] mass: 127.600000 - symbol: Te # 46 coordinates: [ 0.604772160000000, 0.341811720000000, 0.094592130000000 ] mass: 127.600000 - symbol: Te # 47 coordinates: [ 0.104772160000000, 0.594592130000000, 0.841811720000000 ] mass: 127.600000 - symbol: Te # 48 coordinates: [ 0.094592130000000, 0.395227840000000, 0.658188280000000 ] mass: 127.600000 - symbol: Te # 49 coordinates: [ 0.903029360000000, 0.903029360000000, 0.903029360000000 ] mass: 127.600000 - symbol: Te # 50 coordinates: [ 0.658188280000000, 0.094592130000000, 0.395227840000000 ] mass: 127.600000 - symbol: Te # 51 coordinates: [ 0.395227840000000, 0.341811720000000, 0.905407870000000 ] mass: 127.600000 - symbol: Te # 52 coordinates: [ 0.594592130000000, 0.841811720000000, 0.104772160000000 ] mass: 127.600000 - symbol: Te # 53 coordinates: [ 0.658188280000000, 0.905407870000000, 0.604772160000000 ] mass: 127.600000 - symbol: Te # 54 coordinates: [ 0.895227840000000, 0.594592130000000, 0.158188280000000 ] mass: 127.600000 - symbol: Te # 55 coordinates: [ 0.905407870000000, 0.395227840000000, 0.341811720000000 ] mass: 127.600000 - symbol: Te # 56 coordinates: [ 0.094592130000000, 0.604772160000000, 0.341811720000000 ] mass: 127.600000 - symbol: Te # 57 coordinates: [ 0.596970640000000, 0.596970640000000, 0.403029360000000 ] mass: 127.600000 - symbol: Te # 58 coordinates: [ 0.096970640000000, 0.903029360000000, 0.096970640000000 ] mass: 127.600000 - symbol: Te # 59 coordinates: [ 0.841811720000000, 0.104772160000000, 0.594592130000000 ] mass: 127.600000 - symbol: Te # 60 coordinates: [ 0.903029360000000, 0.096970640000000, 0.096970640000000 ] mass: 127.600000 - symbol: Te # 61 coordinates: [ 0.594592130000000, 0.158188280000000, 0.895227840000000 ] mass: 127.600000 - symbol: Te # 62 coordinates: [ 0.405407870000000, 0.841811720000000, 0.895227840000000 ] mass: 127.600000 - symbol: Te # 63 coordinates: [ 0.395227840000000, 0.658188280000000, 0.094592130000000 ] mass: 127.600000 - symbol: Te # 64 coordinates: [ 0.096970640000000, 0.096970640000000, 0.903029360000000 ] mass: 127.600000 - symbol: Te # 65 coordinates: [ 0.604772160000000, 0.658188280000000, 0.905407870000000 ] mass: 127.600000 - symbol: Te # 66 coordinates: [ 0.403029360000000, 0.403029360000000, 0.403029360000000 ] mass: 127.600000 - symbol: Te # 67 coordinates: [ 0.596970640000000, 0.403029360000000, 0.596970640000000 ] mass: 127.600000 - symbol: Te # 68 coordinates: [ 0.905407870000000, 0.604772160000000, 0.658188280000000 ] mass: 127.600000 - symbol: Te # 69 coordinates: [ 0.403029360000000, 0.596970640000000, 0.596970640000000 ] mass: 127.600000 - symbol: Te # 70 coordinates: [ 0.158188280000000, 0.104772160000000, 0.405407870000000 ] mass: 127.600000 - symbol: Te # 71 coordinates: [ 0.895227840000000, 0.405407870000000, 0.841811720000000 ] mass: 127.600000 - symbol: Te # 72 coordinates: [ 0.405407870000000, 0.158188280000000, 0.104772160000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.066573002225006, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.066573002225006, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.066573002225006 ] # c*unit_cell: lattice: - [ 15.021104149999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.021104149999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.021104149999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.634728220000000, 0.411529220000000, 0.850982270000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.911529220000000, 0.134728220000000, 0.350982270000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.365271780000000, 0.411529220000000, 0.149017730000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.088470780000000, 0.134728220000000, 0.649017730000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.088470780000000, 0.865271780000000, 0.350982270000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.850982270000000, 0.365271780000000, 0.588470780000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.588470780000000, 0.850982270000000, 0.365271780000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.149485800000000, 0.149485800000000, 0.149485800000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.865271780000000, 0.350982270000000, 0.088470780000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.350514200000000, 0.350514200000000, 0.649485800000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.134728220000000, 0.649017730000000, 0.088470780000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.365271780000000, 0.588470780000000, 0.850982270000000 ] mass: 132.905452 reduced_to: 12 - symbol: Cs # 13 coordinates: [ 0.634728220000000, 0.588470780000000, 0.149017730000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.350982270000000, 0.088470780000000, 0.865271780000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.649485800000000, 0.350514200000000, 0.350514200000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.411529220000000, 0.149017730000000, 0.365271780000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.149017730000000, 0.634728220000000, 0.588470780000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.911529220000000, 0.865271780000000, 0.649017730000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.411529220000000, 0.850982270000000, 0.634728220000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.850982270000000, 0.634728220000000, 0.411529220000000 ] mass: 132.905452 reduced_to: 20 - symbol: Cs # 21 coordinates: [ 0.865271780000000, 0.649017730000000, 0.911529220000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.850514200000000, 0.149485800000000, 0.850514200000000 ] mass: 132.905452 reduced_to: 22 - symbol: Cs # 23 coordinates: [ 0.350982270000000, 0.911529220000000, 0.134728220000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.649485800000000, 0.649485800000000, 0.649485800000000 ] mass: 132.905452 reduced_to: 24 - symbol: Cs # 25 coordinates: [ 0.649017730000000, 0.088470780000000, 0.134728220000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.649017730000000, 0.911529220000000, 0.865271780000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 27 coordinates: [ 0.588470780000000, 0.149017730000000, 0.634728220000000 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 28 coordinates: [ 0.350514200000000, 0.649485800000000, 0.350514200000000 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 29 coordinates: [ 0.134728220000000, 0.350982270000000, 0.911529220000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.149017730000000, 0.365271780000000, 0.411529220000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 31 coordinates: [ 0.149485800000000, 0.850514200000000, 0.850514200000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 32 coordinates: [ 0.850514200000000, 0.850514200000000, 0.149485800000000 ] mass: 132.905452 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 37 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 40 - symbol: Te # 41 coordinates: [ 0.104772160000000, 0.405407870000000, 0.158188280000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.341811720000000, 0.094592130000000, 0.604772160000000 ] mass: 127.600000 reduced_to: 42 - symbol: Te # 43 coordinates: [ 0.841811720000000, 0.895227840000000, 0.405407870000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 44 coordinates: [ 0.158188280000000, 0.895227840000000, 0.594592130000000 ] mass: 127.600000 reduced_to: 44 - symbol: Te # 45 coordinates: [ 0.341811720000000, 0.905407870000000, 0.395227840000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 46 coordinates: [ 0.604772160000000, 0.341811720000000, 0.094592130000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 47 coordinates: [ 0.104772160000000, 0.594592130000000, 0.841811720000000 ] mass: 127.600000 reduced_to: 47 - symbol: Te # 48 coordinates: [ 0.094592130000000, 0.395227840000000, 0.658188280000000 ] mass: 127.600000 reduced_to: 48 - symbol: Te # 49 coordinates: [ 0.903029360000000, 0.903029360000000, 0.903029360000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.658188280000000, 0.094592130000000, 0.395227840000000 ] mass: 127.600000 reduced_to: 50 - symbol: Te # 51 coordinates: [ 0.395227840000000, 0.341811720000000, 0.905407870000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 52 coordinates: [ 0.594592130000000, 0.841811720000000, 0.104772160000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 53 coordinates: [ 0.658188280000000, 0.905407870000000, 0.604772160000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.895227840000000, 0.594592130000000, 0.158188280000000 ] mass: 127.600000 reduced_to: 54 - symbol: Te # 55 coordinates: [ 0.905407870000000, 0.395227840000000, 0.341811720000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.094592130000000, 0.604772160000000, 0.341811720000000 ] mass: 127.600000 reduced_to: 56 - symbol: Te # 57 coordinates: [ 0.596970640000000, 0.596970640000000, 0.403029360000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.096970640000000, 0.903029360000000, 0.096970640000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 59 coordinates: [ 0.841811720000000, 0.104772160000000, 0.594592130000000 ] mass: 127.600000 reduced_to: 59 - symbol: Te # 60 coordinates: [ 0.903029360000000, 0.096970640000000, 0.096970640000000 ] mass: 127.600000 reduced_to: 60 - symbol: Te # 61 coordinates: [ 0.594592130000000, 0.158188280000000, 0.895227840000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.405407870000000, 0.841811720000000, 0.895227840000000 ] mass: 127.600000 reduced_to: 62 - symbol: Te # 63 coordinates: [ 0.395227840000000, 0.658188280000000, 0.094592130000000 ] mass: 127.600000 reduced_to: 63 - symbol: Te # 64 coordinates: [ 0.096970640000000, 0.096970640000000, 0.903029360000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 65 coordinates: [ 0.604772160000000, 0.658188280000000, 0.905407870000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.403029360000000, 0.403029360000000, 0.403029360000000 ] mass: 127.600000 reduced_to: 66 - symbol: Te # 67 coordinates: [ 0.596970640000000, 0.403029360000000, 0.596970640000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 68 coordinates: [ 0.905407870000000, 0.604772160000000, 0.658188280000000 ] mass: 127.600000 reduced_to: 68 - symbol: Te # 69 coordinates: [ 0.403029360000000, 0.596970640000000, 0.596970640000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 70 coordinates: [ 0.158188280000000, 0.104772160000000, 0.405407870000000 ] mass: 127.600000 reduced_to: 70 - symbol: Te # 71 coordinates: [ 0.895227840000000, 0.405407870000000, 0.841811720000000 ] mass: 127.600000 reduced_to: 71 - symbol: Te # 72 coordinates: [ 0.405407870000000, 0.158188280000000, 0.104772160000000 ] mass: 127.600000 reduced_to: 72supercell: lattice: - [ 15.021104149999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.021104149999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.021104149999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.634728220000000, 0.411529220000000, 0.850982270000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.911529220000000, 0.134728220000000, 0.350982270000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.365271780000000, 0.411529220000000, 0.149017730000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.088470780000000, 0.134728220000000, 0.649017730000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.088470780000000, 0.865271780000000, 0.350982270000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.850982270000000, 0.365271780000000, 0.588470780000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.588470780000000, 0.850982270000000, 0.365271780000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.149485800000000, 0.149485800000000, 0.149485800000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.865271780000000, 0.350982270000000, 0.088470780000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.350514200000000, 0.350514200000000, 0.649485800000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.134728220000000, 0.649017730000000, 0.088470780000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.365271780000000, 0.588470780000000, 0.850982270000000 ] mass: 132.905452 reduced_to: 12 - symbol: Cs # 13 coordinates: [ 0.634728220000000, 0.588470780000000, 0.149017730000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.350982270000000, 0.088470780000000, 0.865271780000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.649485800000000, 0.350514200000000, 0.350514200000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.411529220000000, 0.149017730000000, 0.365271780000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.149017730000000, 0.634728220000000, 0.588470780000000 ] mass: 132.905452 reduced_to: 17 - 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