# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/37b090a8-4a93-47c2-9510-c773a452ffbb/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 Cs2ZnCl4 / Pnma (62) / materials id 540578](https://mdr.nims.go.jp/datasets/c99ffe8f-1015-4a5f-91b1-af1abfc78ba5) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.689309990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.278306620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.869843240000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.736015610000000, 0.750000000000000, 0.422115880000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.263984390000000, 0.250000000000000, 0.577884120000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.236015610000000, 0.750000000000000, 0.077884120000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.763984390000000, 0.250000000000000, 0.922115880000000 ] mass: 65.380000 - symbol: Cs # 5 coordinates: [ 0.136771590000000, 0.750000000000000, 0.406881030000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.863228410000000, 0.250000000000000, 0.593118970000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.636771590000000, 0.750000000000000, 0.093118970000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.363228410000000, 0.250000000000000, 0.906881030000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.477393610000000, 0.750000000000000, 0.672557960000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.522606390000000, 0.250000000000000, 0.327442040000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.977393610000000, 0.750000000000000, 0.827442040000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.022606390000000, 0.250000000000000, 0.172557960000000 ] mass: 132.905452 - symbol: Cl # 13 coordinates: [ 0.505371470000000, 0.750000000000000, 0.401457540000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.494628530000000, 0.250000000000000, 0.598542460000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.005371470000000, 0.750000000000000, 0.098542460000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.994628530000000, 0.250000000000000, 0.901457540000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.810967140000000, 0.750000000000000, 0.588811880000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.189032860000000, 0.250000000000000, 0.411188120000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.310967140000000, 0.750000000000000, 0.911188120000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.689032860000000, 0.250000000000000, 0.088811880000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.828055450000000, 0.002872310000000, 0.348697830000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.171944550000000, 0.502872310000000, 0.651302170000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.328055450000000, 0.497127690000000, 0.151302170000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.671944550000000, 0.997127690000000, 0.848697830000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.171944550000000, 0.997127690000000, 0.651302170000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.828055450000000, 0.497127690000000, 0.348697830000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.671944550000000, 0.502872310000000, 0.848697830000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.328055450000000, 0.002872310000000, 0.151302170000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.103206523584452, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.137394596327133, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.077701024119079 ] # c*unit_cell: lattice: - [ 9.689309990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.278306620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.869843240000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.736015610000000, 0.750000000000000, 0.422115880000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.263984390000000, 0.250000000000000, 0.577884120000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.236015610000000, 0.750000000000000, 0.077884120000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.763984390000000, 0.250000000000000, 0.922115880000000 ] mass: 65.380000 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.136771590000000, 0.750000000000000, 0.406881030000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.863228410000000, 0.250000000000000, 0.593118970000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.636771590000000, 0.750000000000000, 0.093118970000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.363228410000000, 0.250000000000000, 0.906881030000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.477393610000000, 0.750000000000000, 0.672557960000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.522606390000000, 0.250000000000000, 0.327442040000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.977393610000000, 0.750000000000000, 0.827442040000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.022606390000000, 0.250000000000000, 0.172557960000000 ] mass: 132.905452 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.505371470000000, 0.750000000000000, 0.401457540000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.494628530000000, 0.250000000000000, 0.598542460000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.005371470000000, 0.750000000000000, 0.098542460000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.994628530000000, 0.250000000000000, 0.901457540000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.810967140000000, 0.750000000000000, 0.588811880000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.189032860000000, 0.250000000000000, 0.411188120000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.310967140000000, 0.750000000000000, 0.911188120000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.689032860000000, 0.250000000000000, 0.088811880000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.828055450000000, 0.002872310000000, 0.348697830000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.171944550000000, 0.502872310000000, 0.651302170000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.328055450000000, 0.497127690000000, 0.151302170000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.671944550000000, 0.997127690000000, 0.848697830000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.171944550000000, 0.997127690000000, 0.651302170000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.828055450000000, 0.497127690000000, 0.348697830000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.671944550000000, 0.502872310000000, 0.848697830000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.328055450000000, 0.002872310000000, 0.151302170000000 ] mass: 35.453000 reduced_to: 28supercell: lattice: - [ 19.378619980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.556613240000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.869843240000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.368007805000000, 0.375000000000000, 0.422115880000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.868007805000000, 0.375000000000000, 0.422115880000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.368007805000000, 0.875000000000000, 0.422115880000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.868007805000000, 0.875000000000000, 0.422115880000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.131992195000000, 0.125000000000000, 0.577884120000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.631992195000000, 0.125000000000000, 0.577884120000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.131992195000000, 0.625000000000000, 0.577884120000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 8 coordinates: [ 0.631992195000000, 0.625000000000000, 0.577884120000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 9 coordinates: [ 0.118007805000000, 0.375000000000000, 0.077884120000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.618007805000000, 0.375000000000000, 0.077884120000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.118007805000000, 0.875000000000000, 0.077884120000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.618007805000000, 0.875000000000000, 0.077884120000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 13 coordinates: [ 0.381992195000000, 0.125000000000000, 0.922115880000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.881992195000000, 0.125000000000000, 0.922115880000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 15 coordinates: [ 0.381992195000000, 0.625000000000000, 0.922115880000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 16 coordinates: [ 0.881992195000000, 0.625000000000000, 0.922115880000000 ] mass: 65.380000 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.068385795000000, 0.375000000000000, 0.406881030000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.568385795000000, 0.375000000000000, 0.406881030000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.068385795000000, 0.875000000000000, 0.406881030000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.568385795000000, 0.875000000000000, 0.406881030000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.431614205000000, 0.125000000000000, 0.593118970000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.931614205000000, 0.125000000000000, 0.593118970000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.431614205000000, 0.625000000000000, 0.593118970000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.931614205000000, 0.625000000000000, 0.593118970000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 25 coordinates: [ 0.318385795000000, 0.375000000000000, 0.093118970000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.818385795000000, 0.375000000000000, 0.093118970000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.318385795000000, 0.875000000000000, 0.093118970000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.818385795000000, 0.875000000000000, 0.093118970000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.181614205000000, 0.125000000000000, 0.906881030000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.681614205000000, 0.125000000000000, 0.906881030000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 31 coordinates: [ 0.181614205000000, 0.625000000000000, 0.906881030000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.681614205000000, 0.625000000000000, 0.906881030000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 33 coordinates: [ 0.238696805000000, 0.375000000000000, 0.672557960000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.738696805000000, 0.375000000000000, 0.672557960000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 35 coordinates: [ 0.238696805000000, 0.875000000000000, 0.672557960000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 36 coordinates: [ 0.738696805000000, 0.875000000000000, 0.672557960000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 37 coordinates: [ 0.261303195000000, 0.125000000000000, 0.327442040000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.761303195000000, 0.125000000000000, 0.327442040000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 39 coordinates: [ 0.261303195000000, 0.625000000000000, 0.327442040000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 40 coordinates: [ 0.761303195000000, 0.625000000000000, 0.327442040000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 41 coordinates: [ 0.488696805000000, 0.375000000000000, 0.827442040000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 42 coordinates: [ 0.988696805000000, 0.375000000000000, 0.827442040000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 43 coordinates: [ 0.488696805000000, 0.875000000000000, 0.827442040000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 44 coordinates: [ 0.988696805000000, 0.875000000000000, 0.827442040000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 45 coordinates: [ 0.011303195000000, 0.125000000000000, 0.172557960000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 46 coordinates: [ 0.511303195000000, 0.125000000000000, 0.172557960000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 47 coordinates: [ 0.011303195000000, 0.625000000000000, 0.172557960000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 48 coordinates: [ 0.511303195000000, 0.625000000000000, 0.172557960000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.252685735000000, 0.375000000000000, 0.401457540000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.752685735000000, 0.375000000000000, 0.401457540000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.252685735000000, 0.875000000000000, 0.401457540000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.752685735000000, 0.875000000000000, 0.401457540000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.247314265000000, 0.125000000000000, 0.598542460000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.747314265000000, 0.125000000000000, 0.598542460000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.247314265000000, 0.625000000000000, 0.598542460000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.747314265000000, 0.625000000000000, 0.598542460000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.002685735000000, 0.375000000000000, 0.098542460000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.502685735000000, 0.375000000000000, 0.098542460000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.002685735000000, 0.875000000000000, 0.098542460000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.502685735000000, 0.875000000000000, 0.098542460000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.497314265000000, 0.125000000000000, 0.901457540000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.997314265000000, 0.125000000000000, 0.901457540000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.497314265000000, 0.625000000000000, 0.901457540000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.997314265000000, 0.625000000000000, 0.901457540000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.405483570000000, 0.375000000000000, 0.588811880000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.905483570000000, 0.375000000000000, 0.588811880000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.405483570000000, 0.875000000000000, 0.588811880000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.905483570000000, 0.875000000000000, 0.588811880000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.094516430000000, 0.125000000000000, 0.411188120000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.594516430000000, 0.125000000000000, 0.411188120000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.094516430000000, 0.625000000000000, 0.411188120000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.594516430000000, 0.625000000000000, 0.411188120000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.155483570000000, 0.375000000000000, 0.911188120000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.655483570000000, 0.375000000000000, 0.911188120000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.155483570000000, 0.875000000000000, 0.911188120000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.655483570000000, 0.875000000000000, 0.911188120000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.344516430000000, 0.125000000000000, 0.088811880000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.844516430000000, 0.125000000000000, 0.088811880000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.344516430000000, 0.625000000000000, 0.088811880000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.844516430000000, 0.625000000000000, 0.088811880000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 81 coordinates: [ 0.414027725000000, 0.001436155000000, 0.348697830000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.914027725000000, 0.001436155000000, 0.348697830000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.414027725000000, 0.501436155000000, 0.348697830000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.914027725000000, 0.501436155000000, 0.348697830000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.085972275000000, 0.251436155000000, 0.651302170000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.585972275000000, 0.251436155000000, 0.651302170000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.085972275000000, 0.751436155000000, 0.651302170000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.585972275000000, 0.751436155000000, 0.651302170000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.164027725000000, 0.248563845000000, 0.151302170000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.664027725000000, 0.248563845000000, 0.151302170000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.164027725000000, 0.748563845000000, 0.151302170000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.664027725000000, 0.748563845000000, 0.151302170000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.335972275000000, 0.498563845000000, 0.848697830000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 94 coordinates: [ 0.835972275000000, 0.498563845000000, 0.848697830000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 95 coordinates: [ 0.335972275000000, 0.998563845000000, 0.848697830000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 96 coordinates: [ 0.835972275000000, 0.998563845000000, 0.848697830000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 97 coordinates: [ 0.085972275000000, 0.498563845000000, 0.651302170000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.585972275000000, 0.498563845000000, 0.651302170000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.085972275000000, 0.998563845000000, 0.651302170000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.585972275000000, 0.998563845000000, 0.651302170000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.414027725000000, 0.248563845000000, 0.348697830000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 102 coordinates: [ 0.914027725000000, 0.248563845000000, 0.348697830000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 103 coordinates: [ 0.414027725000000, 0.748563845000000, 0.348697830000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 104 coordinates: [ 0.914027725000000, 0.748563845000000, 0.348697830000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 105 coordinates: [ 0.335972275000000, 0.251436155000000, 0.848697830000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 106 coordinates: [ 0.835972275000000, 0.251436155000000, 0.848697830000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 107 coordinates: [ 0.335972275000000, 0.751436155000000, 0.848697830000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 108 coordinates: [ 0.835972275000000, 0.751436155000000, 0.848697830000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 109 coordinates: [ 0.164027725000000, 0.001436155000000, 0.151302170000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 110 coordinates: [ 0.664027725000000, 0.001436155000000, 0.151302170000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 111 coordinates: [ 0.164027725000000, 0.501436155000000, 0.151302170000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 112 coordinates: [ 0.664027725000000, 0.501436155000000, 0.151302170000000 ] mass: 35.453000 reduced_to: 109born_effective_charge:- # 1 (Zn) - [ 1.831405260000000, 0.000000000000000, 0.047638370000000 ] - [ 0.000000000000000, 1.820224990000000, 0.000000000000000 ] - [ 0.056669710000000, 0.000000000000000, 1.696578960000000 ]- # 2 (Zn) - [ 1.831405260000000, 0.000000000000000, 0.047638370000000 ] - [ 0.000000000000000, 1.820224990000000, 0.000000000000000 ] - [ 0.056669710000000, 0.000000000000000, 1.696578960000000 ]- # 3 (Zn) - [ 1.831405260000000, 0.000000000000000, -0.047638370000000 ] - [ 0.000000000000000, 1.820224990000000, 0.000000000000000 ] - [ -0.056669710000000, 0.000000000000000, 1.696578960000000 ]- # 4 (Zn) - [ 1.831405260000000, 0.000000000000000, -0.047638370000000 ] - [ 0.000000000000000, 1.820224990000000, 0.000000000000000 ] - [ -0.056669710000000, 0.000000000000000, 1.696578960000000 ]- # 5 (Cs) - [ 1.408447440000000, 0.000000000000000, 0.007935250000000 ] - 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