# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ee6b49fd-9eda-4802-8b01-871dd326a21e/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 CsTeF5 / Pnma (62) / materials id 541628](https://mdr.nims.go.jp/datasets/1699f809-ebad-4a41-a358-852147fb67cc) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.467415320000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.427901200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.229306390000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.168150160000000, 0.250000000000000, 0.629448390000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.831849840000000, 0.750000000000000, 0.370551610000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.331849840000000, 0.750000000000000, 0.129448390000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.668150160000000, 0.250000000000000, 0.870551610000000 ] mass: 132.905452 - symbol: Te # 5 coordinates: [ 0.066816010000000, 0.250000000000000, 0.134538610000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.933183990000000, 0.750000000000000, 0.865461390000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.433183990000000, 0.750000000000000, 0.634538610000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.566816010000000, 0.250000000000000, 0.365461390000000 ] mass: 127.600000 - symbol: F # 9 coordinates: [ 0.131703700000000, 0.035818940000000, 0.974953140000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.868296300000000, 0.535818940000000, 0.025046860000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.368296300000000, 0.964181060000000, 0.474953140000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.631703700000000, 0.464181060000000, 0.525046860000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.868296300000000, 0.964181060000000, 0.025046860000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.131703700000000, 0.464181060000000, 0.974953140000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.631703700000000, 0.035818940000000, 0.525046860000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.368296300000000, 0.535818940000000, 0.474953140000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.066837480000000, 0.031848250000000, 0.306977650000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.933162520000000, 0.531848250000000, 0.693022350000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.433162520000000, 0.968151750000000, 0.806977650000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.566837480000000, 0.468151750000000, 0.193022350000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.933162520000000, 0.968151750000000, 0.693022350000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.066837480000000, 0.468151750000000, 0.306977650000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.566837480000000, 0.031848250000000, 0.193022350000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.433162520000000, 0.531848250000000, 0.806977650000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.244399720000000, 0.250000000000000, 0.188752340000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.755600280000000, 0.750000000000000, 0.811247660000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.255600280000000, 0.750000000000000, 0.688752340000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.744399720000000, 0.250000000000000, 0.311247660000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.095534567935726, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.155571775123115, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.121516924101303 ] # c*unit_cell: lattice: - [ 10.467415320000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.427901200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.229306390000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.168150160000000, 0.250000000000000, 0.629448390000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.831849840000000, 0.750000000000000, 0.370551610000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.331849840000000, 0.750000000000000, 0.129448390000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.668150160000000, 0.250000000000000, 0.870551610000000 ] mass: 132.905452 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.066816010000000, 0.250000000000000, 0.134538610000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.933183990000000, 0.750000000000000, 0.865461390000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.433183990000000, 0.750000000000000, 0.634538610000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.566816010000000, 0.250000000000000, 0.365461390000000 ] mass: 127.600000 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.131703700000000, 0.035818940000000, 0.974953140000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.868296300000000, 0.535818940000000, 0.025046860000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.368296300000000, 0.964181060000000, 0.474953140000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.631703700000000, 0.464181060000000, 0.525046860000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.868296300000000, 0.964181060000000, 0.025046860000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.131703700000000, 0.464181060000000, 0.974953140000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.631703700000000, 0.035818940000000, 0.525046860000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.368296300000000, 0.535818940000000, 0.474953140000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.066837480000000, 0.031848250000000, 0.306977650000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.933162520000000, 0.531848250000000, 0.693022350000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.433162520000000, 0.968151750000000, 0.806977650000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.566837480000000, 0.468151750000000, 0.193022350000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.933162520000000, 0.968151750000000, 0.693022350000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.066837480000000, 0.468151750000000, 0.306977650000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.566837480000000, 0.031848250000000, 0.193022350000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.433162520000000, 0.531848250000000, 0.806977650000000 ] mass: 18.998403 reduced_to: 24 - symbol: F # 25 coordinates: [ 0.244399720000000, 0.250000000000000, 0.188752340000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.755600280000000, 0.750000000000000, 0.811247660000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.255600280000000, 0.750000000000000, 0.688752340000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.744399720000000, 0.250000000000000, 0.311247660000000 ] mass: 18.998403 reduced_to: 28supercell: lattice: - [ 10.467415320000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.855802400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.458612779999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.168150160000000, 0.125000000000000, 0.314724195000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.168150160000000, 0.625000000000000, 0.314724195000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.168150160000000, 0.125000000000000, 0.814724195000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.168150160000000, 0.625000000000000, 0.814724195000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.831849840000000, 0.375000000000000, 0.185275805000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.831849840000000, 0.875000000000000, 0.185275805000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.831849840000000, 0.375000000000000, 0.685275805000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.831849840000000, 0.875000000000000, 0.685275805000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.331849840000000, 0.375000000000000, 0.064724195000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.331849840000000, 0.875000000000000, 0.064724195000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.331849840000000, 0.375000000000000, 0.564724195000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.331849840000000, 0.875000000000000, 0.564724195000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.668150160000000, 0.125000000000000, 0.435275805000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.668150160000000, 0.625000000000000, 0.435275805000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.668150160000000, 0.125000000000000, 0.935275805000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.668150160000000, 0.625000000000000, 0.935275805000000 ] mass: 132.905452 reduced_to: 13 - symbol: Te # 17 coordinates: [ 0.066816010000000, 0.125000000000000, 0.067269305000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.066816010000000, 0.625000000000000, 0.067269305000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 19 coordinates: [ 0.066816010000000, 0.125000000000000, 0.567269305000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 20 coordinates: [ 0.066816010000000, 0.625000000000000, 0.567269305000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 21 coordinates: [ 0.933183990000000, 0.375000000000000, 0.432730695000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.933183990000000, 0.875000000000000, 0.432730695000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 23 coordinates: [ 0.933183990000000, 0.375000000000000, 0.932730695000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 24 coordinates: [ 0.933183990000000, 0.875000000000000, 0.932730695000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 25 coordinates: [ 0.433183990000000, 0.375000000000000, 0.317269305000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.433183990000000, 0.875000000000000, 0.317269305000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.433183990000000, 0.375000000000000, 0.817269305000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.433183990000000, 0.875000000000000, 0.817269305000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.566816010000000, 0.125000000000000, 0.182730695000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.566816010000000, 0.625000000000000, 0.182730695000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 31 coordinates: [ 0.566816010000000, 0.125000000000000, 0.682730695000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 32 coordinates: [ 0.566816010000000, 0.625000000000000, 0.682730695000000 ] mass: 127.600000 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.131703700000000, 0.017909470000000, 0.487476570000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.131703700000000, 0.517909470000000, 0.487476570000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.131703700000000, 0.017909470000000, 0.987476570000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.131703700000000, 0.517909470000000, 0.987476570000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.868296300000000, 0.267909470000000, 0.012523430000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.868296300000000, 0.767909470000000, 0.012523430000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.868296300000000, 0.267909470000000, 0.512523430000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.868296300000000, 0.767909470000000, 0.512523430000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.368296300000000, 0.482090530000000, 0.237476570000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.368296300000000, 0.982090530000000, 0.237476570000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.368296300000000, 0.482090530000000, 0.737476570000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.368296300000000, 0.982090530000000, 0.737476570000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.631703700000000, 0.232090530000000, 0.262523430000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.631703700000000, 0.732090530000000, 0.262523430000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.631703700000000, 0.232090530000000, 0.762523430000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.631703700000000, 0.732090530000000, 0.762523430000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.868296300000000, 0.482090530000000, 0.012523430000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.868296300000000, 0.982090530000000, 0.012523430000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.868296300000000, 0.482090530000000, 0.512523430000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.868296300000000, 0.982090530000000, 0.512523430000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.131703700000000, 0.232090530000000, 0.487476570000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.131703700000000, 0.732090530000000, 0.487476570000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.131703700000000, 0.232090530000000, 0.987476570000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.131703700000000, 0.732090530000000, 0.987476570000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.631703700000000, 0.017909470000000, 0.262523430000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.631703700000000, 0.517909470000000, 0.262523430000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.631703700000000, 0.017909470000000, 0.762523430000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.631703700000000, 0.517909470000000, 0.762523430000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.368296300000000, 0.267909470000000, 0.237476570000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.368296300000000, 0.767909470000000, 0.237476570000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.368296300000000, 0.267909470000000, 0.737476570000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.368296300000000, 0.767909470000000, 0.737476570000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.066837480000000, 0.015924125000000, 0.153488825000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.066837480000000, 0.515924125000000, 0.153488825000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.066837480000000, 0.015924125000000, 0.653488825000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.066837480000000, 0.515924125000000, 0.653488825000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.933162520000000, 0.265924125000000, 0.346511175000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.933162520000000, 0.765924125000000, 0.346511175000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 71 coordinates: [ 0.933162520000000, 0.265924125000000, 0.846511175000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 72 coordinates: [ 0.933162520000000, 0.765924125000000, 0.846511175000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 73 coordinates: [ 0.433162520000000, 0.484075875000000, 0.403488825000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.433162520000000, 0.984075875000000, 0.403488825000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.433162520000000, 0.484075875000000, 0.903488825000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.433162520000000, 0.984075875000000, 0.903488825000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.566837480000000, 0.234075875000000, 0.096511175000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.566837480000000, 0.734075875000000, 0.096511175000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 79 coordinates: [ 0.566837480000000, 0.234075875000000, 0.596511175000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 80 coordinates: [ 0.566837480000000, 0.734075875000000, 0.596511175000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 81 coordinates: [ 0.933162520000000, 0.484075875000000, 0.346511175000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 82 coordinates: [ 0.933162520000000, 0.984075875000000, 0.346511175000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 83 coordinates: [ 0.933162520000000, 0.484075875000000, 0.846511175000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 84 coordinates: [ 0.933162520000000, 0.984075875000000, 0.846511175000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 85 coordinates: [ 0.066837480000000, 0.234075875000000, 0.153488825000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 86 coordinates: [ 0.066837480000000, 0.734075875000000, 0.153488825000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 87 coordinates: [ 0.066837480000000, 0.234075875000000, 0.653488825000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 88 coordinates: [ 0.066837480000000, 0.734075875000000, 0.653488825000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 89 coordinates: [ 0.566837480000000, 0.015924125000000, 0.096511175000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 90 coordinates: [ 0.566837480000000, 0.515924125000000, 0.096511175000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 91 coordinates: [ 0.566837480000000, 0.015924125000000, 0.596511175000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 92 coordinates: [ 0.566837480000000, 0.515924125000000, 0.596511175000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 93 coordinates: [ 0.433162520000000, 0.265924125000000, 0.403488825000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 94 coordinates: [ 0.433162520000000, 0.765924125000000, 0.403488825000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 95 coordinates: [ 0.433162520000000, 0.265924125000000, 0.903488825000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 96 coordinates: [ 0.433162520000000, 0.765924125000000, 0.903488825000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 97 coordinates: [ 0.244399720000000, 0.125000000000000, 0.094376170000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 98 coordinates: [ 0.244399720000000, 0.625000000000000, 0.094376170000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 99 coordinates: [ 0.244399720000000, 0.125000000000000, 0.594376170000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 100 coordinates: [ 0.244399720000000, 0.625000000000000, 0.594376170000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 101 coordinates: [ 0.755600280000000, 0.375000000000000, 0.405623830000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 102 coordinates: [ 0.755600280000000, 0.875000000000000, 0.405623830000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 103 coordinates: [ 0.755600280000000, 0.375000000000000, 0.905623830000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 104 coordinates: [ 0.755600280000000, 0.875000000000000, 0.905623830000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 105 coordinates: [ 0.255600280000000, 0.375000000000000, 0.344376170000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 106 coordinates: [ 0.255600280000000, 0.875000000000000, 0.344376170000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 107 coordinates: [ 0.255600280000000, 0.375000000000000, 0.844376170000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 108 coordinates: [ 0.255600280000000, 0.875000000000000, 0.844376170000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 109 coordinates: [ 0.744399720000000, 0.125000000000000, 0.155623830000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 110 coordinates: [ 0.744399720000000, 0.625000000000000, 0.155623830000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 111 coordinates: [ 0.744399720000000, 0.125000000000000, 0.655623830000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 112 coordinates: [ 0.744399720000000, 0.625000000000000, 0.655623830000000 ] mass: 18.998403 reduced_to: 109born_effective_charge:- # 1 (Cs) - [ 1.307051210000000, 0.000000000000000, -0.111934270000000 ] - [ 0.000000000000000, 1.339958510000000, 0.000000000000000 ] - [ -0.129905260000000, 0.000000000000000, 1.410335130000000 ]- # 2 (Cs) - [ 1.307051210000000, 0.000000000000000, -0.111934270000000 ] - [ 0.000000000000000, 1.339958510000000, 0.000000000000000 ] - [ -0.129905260000000, 0.000000000000000, 1.410335130000000 ]- # 3 (Cs) - [ 1.307051210000000, 0.000000000000000, 0.111934270000000 ] - [ 0.000000000000000, 1.339958510000000, 0.000000000000000 ] - [ 0.129905260000000, 0.000000000000000, 1.410335130000000 ]- # 4 (Cs) - [ 1.307051210000000, 0.000000000000000, 0.111934270000000 ] - [ 0.000000000000000, 1.339958510000000, 0.000000000000000 ] - [ 0.129905260000000, 0.000000000000000, 1.410335130000000 ]- # 5 (Te) - [ 2.947056740000000, 0.000000000000000, -0.081962470000000 ] - 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