# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/78499049-fa60-426c-b4eb-d9662eea6f2b/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 Cs3Sb2Cl9 / Pnma (62) / materials id 669473](https://mdr.nims.go.jp/datasets/c65377ec-97a5-4b7a-824d-c0c2c3756ccf) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 18.450320829999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.509147070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.944067190000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.751575000000000, 0.750000000000000, 0.751467460000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.413469430000000, 0.750000000000000, 0.417512860000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.248425000000000, 0.250000000000000, 0.248532540000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.586530570000000, 0.250000000000000, 0.582487140000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.086530570000000, 0.250000000000000, 0.917512860000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.251575000000000, 0.750000000000000, 0.748532540000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.086347770000000, 0.750000000000000, 0.414012440000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.748425000000000, 0.250000000000000, 0.251467460000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.913469430000000, 0.750000000000000, 0.082487140000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.413652230000000, 0.250000000000000, 0.914012440000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.913652230000000, 0.250000000000000, 0.585987560000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.586347770000000, 0.750000000000000, 0.085987560000000 ] mass: 132.905452 - symbol: Sb # 13 coordinates: [ 0.818662740000000, 0.750000000000000, 0.416743260000000 ] mass: 121.760000 - symbol: Sb # 14 coordinates: [ 0.681337260000000, 0.250000000000000, 0.916743260000000 ] mass: 121.760000 - symbol: Sb # 15 coordinates: [ 0.181337260000000, 0.250000000000000, 0.583256740000000 ] mass: 121.760000 - symbol: Sb # 16 coordinates: [ 0.001260940000000, 0.250000000000000, 0.238153790000000 ] mass: 121.760000 - symbol: Sb # 17 coordinates: [ 0.318662740000000, 0.750000000000000, 0.083256740000000 ] mass: 121.760000 - symbol: Sb # 18 coordinates: [ 0.501260940000000, 0.250000000000000, 0.261846210000000 ] mass: 121.760000 - symbol: Sb # 19 coordinates: [ 0.498739060000000, 0.750000000000000, 0.738153790000000 ] mass: 121.760000 - symbol: Sb # 20 coordinates: [ 0.998739060000000, 0.750000000000000, 0.761846210000000 ] mass: 121.760000 - symbol: Cl # 21 coordinates: [ 0.920702240000000, 0.510225960000000, 0.835911740000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.079297760000000, 0.010225960000000, 0.164088260000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.922379410000000, 0.250000000000000, 0.082594500000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.750549300000000, 0.998526620000000, 0.001578030000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.750549300000000, 0.501473380000000, 0.001578030000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.911864700000000, 0.750000000000000, 0.583790270000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.411388720000000, 0.996625100000000, 0.169751370000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.420702240000000, 0.510225960000000, 0.664088260000000 ] mass: 35.453000 - symbol: Cl # 29 coordinates: [ 0.749450700000000, 0.001473380000000, 0.501578030000000 ] mass: 35.453000 - symbol: Cl # 30 coordinates: [ 0.579297760000000, 0.489774040000000, 0.335911740000000 ] mass: 35.453000 - symbol: Cl # 31 coordinates: [ 0.088611280000000, 0.496625100000000, 0.669751370000000 ] mass: 35.453000 - symbol: Cl # 32 coordinates: [ 0.749450700000000, 0.498526620000000, 0.501578030000000 ] mass: 35.453000 - symbol: Cl # 33 coordinates: [ 0.250549300000000, 0.501473380000000, 0.498421970000000 ] mass: 35.453000 - symbol: Cl # 34 coordinates: [ 0.088135300000000, 0.250000000000000, 0.416209730000000 ] mass: 35.453000 - symbol: Cl # 35 coordinates: [ 0.411388720000000, 0.503374900000000, 0.169751370000000 ] mass: 35.453000 - symbol: Cl # 36 coordinates: [ 0.250549300000000, 0.998526620000000, 0.498421970000000 ] mass: 35.453000 - symbol: Cl # 37 coordinates: [ 0.577620590000000, 0.750000000000000, 0.582594500000000 ] mass: 35.453000 - symbol: Cl # 38 coordinates: [ 0.588135300000000, 0.250000000000000, 0.083790270000000 ] mass: 35.453000 - symbol: Cl # 39 coordinates: [ 0.920702240000000, 0.989774040000000, 0.835911740000000 ] mass: 35.453000 - symbol: Cl # 40 coordinates: [ 0.079297760000000, 0.489774040000000, 0.164088260000000 ] mass: 35.453000 - symbol: Cl # 41 coordinates: [ 0.246614350000000, 0.750000000000000, 0.249315070000000 ] mass: 35.453000 - symbol: Cl # 42 coordinates: [ 0.588611280000000, 0.003374900000000, 0.830248630000000 ] mass: 35.453000 - symbol: Cl # 43 coordinates: [ 0.911388720000000, 0.996625100000000, 0.330248630000000 ] mass: 35.453000 - symbol: Cl # 44 coordinates: [ 0.420702240000000, 0.989774040000000, 0.664088260000000 ] mass: 35.453000 - symbol: Cl # 45 coordinates: [ 0.579297760000000, 0.010225960000000, 0.335911740000000 ] mass: 35.453000 - symbol: Cl # 46 coordinates: [ 0.753385650000000, 0.250000000000000, 0.750684930000000 ] mass: 35.453000 - symbol: Cl # 47 coordinates: [ 0.422379410000000, 0.250000000000000, 0.417405500000000 ] mass: 35.453000 - symbol: Cl # 48 coordinates: [ 0.249450700000000, 0.001473380000000, 0.998421970000000 ] mass: 35.453000 - symbol: Cl # 49 coordinates: [ 0.249450700000000, 0.498526620000000, 0.998421970000000 ] mass: 35.453000 - symbol: Cl # 50 coordinates: [ 0.588611280000000, 0.496625100000000, 0.830248630000000 ] mass: 35.453000 - symbol: Cl # 51 coordinates: [ 0.253385650000000, 0.250000000000000, 0.749315070000000 ] mass: 35.453000 - symbol: Cl # 52 coordinates: [ 0.411864700000000, 0.750000000000000, 0.916209730000000 ] mass: 35.453000 - symbol: Cl # 53 coordinates: [ 0.746614350000000, 0.750000000000000, 0.250684930000000 ] mass: 35.453000 - symbol: Cl # 54 coordinates: [ 0.077620590000000, 0.750000000000000, 0.917405500000000 ] mass: 35.453000 - symbol: Cl # 55 coordinates: [ 0.911388720000000, 0.503374900000000, 0.330248630000000 ] mass: 35.453000 - symbol: Cl # 56 coordinates: [ 0.088611280000000, 0.003374900000000, 0.669751370000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.054199599519918, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.133170916840226, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.077255470426834 ] # c*unit_cell: lattice: - [ 18.450320829999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.509147070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.944067190000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.751575000000000, 0.750000000000000, 0.751467460000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.413469430000000, 0.750000000000000, 0.417512860000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.248425000000000, 0.250000000000000, 0.248532540000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.586530570000000, 0.250000000000000, 0.582487140000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.086530570000000, 0.250000000000000, 0.917512860000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.251575000000000, 0.750000000000000, 0.748532540000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.086347770000000, 0.750000000000000, 0.414012440000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.748425000000000, 0.250000000000000, 0.251467460000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.913469430000000, 0.750000000000000, 0.082487140000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.413652230000000, 0.250000000000000, 0.914012440000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.913652230000000, 0.250000000000000, 0.585987560000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.586347770000000, 0.750000000000000, 0.085987560000000 ] mass: 132.905452 reduced_to: 12 - symbol: Sb # 13 coordinates: [ 0.818662740000000, 0.750000000000000, 0.416743260000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.681337260000000, 0.250000000000000, 0.916743260000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.181337260000000, 0.250000000000000, 0.583256740000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.001260940000000, 0.250000000000000, 0.238153790000000 ] mass: 121.760000 reduced_to: 16 - symbol: Sb # 17 coordinates: [ 0.318662740000000, 0.750000000000000, 0.083256740000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 18 coordinates: [ 0.501260940000000, 0.250000000000000, 0.261846210000000 ] mass: 121.760000 reduced_to: 18 - symbol: Sb # 19 coordinates: [ 0.498739060000000, 0.750000000000000, 0.738153790000000 ] mass: 121.760000 reduced_to: 19 - symbol: Sb # 20 coordinates: [ 0.998739060000000, 0.750000000000000, 0.761846210000000 ] mass: 121.760000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.920702240000000, 0.510225960000000, 0.835911740000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.079297760000000, 0.010225960000000, 0.164088260000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.922379410000000, 0.250000000000000, 0.082594500000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.750549300000000, 0.998526620000000, 0.001578030000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.750549300000000, 0.501473380000000, 0.001578030000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.911864700000000, 0.750000000000000, 0.583790270000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.411388720000000, 0.996625100000000, 0.169751370000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.420702240000000, 0.510225960000000, 0.664088260000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.749450700000000, 0.001473380000000, 0.501578030000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.579297760000000, 0.489774040000000, 0.335911740000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.088611280000000, 0.496625100000000, 0.669751370000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.749450700000000, 0.498526620000000, 0.501578030000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.250549300000000, 0.501473380000000, 0.498421970000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.088135300000000, 0.250000000000000, 0.416209730000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.411388720000000, 0.503374900000000, 0.169751370000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.250549300000000, 0.998526620000000, 0.498421970000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 37 coordinates: [ 0.577620590000000, 0.750000000000000, 0.582594500000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.588135300000000, 0.250000000000000, 0.083790270000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 39 coordinates: [ 0.920702240000000, 0.989774040000000, 0.835911740000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.079297760000000, 0.489774040000000, 0.164088260000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 41 coordinates: [ 0.246614350000000, 0.750000000000000, 0.249315070000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.588611280000000, 0.003374900000000, 0.830248630000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 43 coordinates: [ 0.911388720000000, 0.996625100000000, 0.330248630000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.420702240000000, 0.989774040000000, 0.664088260000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 45 coordinates: [ 0.579297760000000, 0.010225960000000, 0.335911740000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.753385650000000, 0.250000000000000, 0.750684930000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 47 coordinates: [ 0.422379410000000, 0.250000000000000, 0.417405500000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 48 coordinates: [ 0.249450700000000, 0.001473380000000, 0.998421970000000 ] mass: 35.453000 reduced_to: 48 - symbol: Cl # 49 coordinates: [ 0.249450700000000, 0.498526620000000, 0.998421970000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.588611280000000, 0.496625100000000, 0.830248630000000 ] mass: 35.453000 reduced_to: 50 - symbol: Cl # 51 coordinates: [ 0.253385650000000, 0.250000000000000, 0.749315070000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 52 coordinates: [ 0.411864700000000, 0.750000000000000, 0.916209730000000 ] mass: 35.453000 reduced_to: 52 - symbol: Cl # 53 coordinates: [ 0.746614350000000, 0.750000000000000, 0.250684930000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.077620590000000, 0.750000000000000, 0.917405500000000 ] mass: 35.453000 reduced_to: 54 - symbol: Cl # 55 coordinates: [ 0.911388720000000, 0.503374900000000, 0.330248630000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.088611280000000, 0.003374900000000, 0.669751370000000 ] mass: 35.453000 reduced_to: 56supercell: lattice: - [ 18.450320829999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.018294140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.944067190000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.751575000000000, 0.375000000000000, 0.751467460000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.751575000000000, 0.875000000000000, 0.751467460000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.413469430000000, 0.375000000000000, 0.417512860000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.413469430000000, 0.875000000000000, 0.417512860000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.248425000000000, 0.125000000000000, 0.248532540000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.248425000000000, 0.625000000000000, 0.248532540000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.586530570000000, 0.125000000000000, 0.582487140000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.586530570000000, 0.625000000000000, 0.582487140000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.086530570000000, 0.125000000000000, 0.917512860000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.086530570000000, 0.625000000000000, 0.917512860000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.251575000000000, 0.375000000000000, 0.748532540000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.251575000000000, 0.875000000000000, 0.748532540000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 13 coordinates: [ 0.086347770000000, 0.375000000000000, 0.414012440000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.086347770000000, 0.875000000000000, 0.414012440000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.748425000000000, 0.125000000000000, 0.251467460000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.748425000000000, 0.625000000000000, 0.251467460000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 17 coordinates: [ 0.913469430000000, 0.375000000000000, 0.082487140000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.913469430000000, 0.875000000000000, 0.082487140000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.413652230000000, 0.125000000000000, 0.914012440000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.413652230000000, 0.625000000000000, 0.914012440000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 21 coordinates: [ 0.913652230000000, 0.125000000000000, 0.585987560000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.913652230000000, 0.625000000000000, 0.585987560000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.586347770000000, 0.375000000000000, 0.085987560000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.586347770000000, 0.875000000000000, 0.085987560000000 ] mass: 132.905452 reduced_to: 23 - symbol: Sb # 25 coordinates: [ 0.818662740000000, 0.375000000000000, 0.416743260000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.818662740000000, 0.875000000000000, 0.416743260000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 27 coordinates: [ 0.681337260000000, 0.125000000000000, 0.916743260000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 28 coordinates: [ 0.681337260000000, 0.625000000000000, 0.916743260000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 29 coordinates: [ 0.181337260000000, 0.125000000000000, 0.583256740000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 30 coordinates: [ 0.181337260000000, 0.625000000000000, 0.583256740000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 31 coordinates: [ 0.001260940000000, 0.125000000000000, 0.238153790000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 32 coordinates: [ 0.001260940000000, 0.625000000000000, 0.238153790000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 33 coordinates: [ 0.318662740000000, 0.375000000000000, 0.083256740000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.318662740000000, 0.875000000000000, 0.083256740000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 35 coordinates: [ 0.501260940000000, 0.125000000000000, 0.261846210000000 ] mass: 121.760000 reduced_to: 35 - symbol: Sb # 36 coordinates: [ 0.501260940000000, 0.625000000000000, 0.261846210000000 ] mass: 121.760000 reduced_to: 35 - symbol: Sb # 37 coordinates: [ 0.498739060000000, 0.375000000000000, 0.738153790000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 38 coordinates: [ 0.498739060000000, 0.875000000000000, 0.738153790000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 39 coordinates: [ 0.998739060000000, 0.375000000000000, 0.761846210000000 ] mass: 121.760000 reduced_to: 39 - symbol: Sb # 40 coordinates: [ 0.998739060000000, 0.875000000000000, 0.761846210000000 ] mass: 121.760000 reduced_to: 39 - symbol: Cl # 41 coordinates: [ 0.920702240000000, 0.255112980000000, 0.835911740000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.920702240000000, 0.755112980000000, 0.835911740000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.079297760000000, 0.005112980000000, 0.164088260000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.079297760000000, 0.505112980000000, 0.164088260000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 45 coordinates: [ 0.922379410000000, 0.125000000000000, 0.082594500000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.922379410000000, 0.625000000000000, 0.082594500000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.750549300000000, 0.499263310000000, 0.001578030000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 48 coordinates: [ 0.750549300000000, 0.999263310000000, 0.001578030000000 ] mass: 35.453000 reduced_to: 47 - 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