# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d0468634-8123-4c88-8ae9-563b5292298f/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 CsSiBiS4 / P2_1/c (14) / materials id 558426](https://mdr.nims.go.jp/datasets/2f4b6b3b-044c-4e5f-b060-db77481771e7) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.264408939999999, 0.000000000000000, -0.006757930000000 ] # a - [ 0.000000000000000, 6.780473030000000, 0.000000000000000 ] # b - [ -3.977562250000000, 0.000000000000000, 12.291240970000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.564575900000000, 0.758299660000000, 0.386135590000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.435424100000000, 0.258299660000000, 0.113864410000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.435424100000000, 0.241700340000000, 0.613864410000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.564575900000000, 0.741700340000000, 0.886135590000000 ] mass: 132.905452 - symbol: Si # 5 coordinates: [ 0.831015980000000, 0.257715070000000, 0.354050400000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.168984020000000, 0.757715070000000, 0.145949600000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.168984020000000, 0.742284930000000, 0.645949600000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.831015980000000, 0.242284930000000, 0.854050400000000 ] mass: 28.085500 - symbol: Bi # 9 coordinates: [ 0.048974100000000, 0.832969280000000, 0.368433450000000 ] mass: 208.980400 - symbol: Bi # 10 coordinates: [ 0.951025900000000, 0.332969280000000, 0.131566550000000 ] mass: 208.980400 - symbol: Bi # 11 coordinates: [ 0.951025900000000, 0.167030720000000, 0.631566550000000 ] mass: 208.980400 - symbol: Bi # 12 coordinates: [ 0.048974100000000, 0.667030720000000, 0.868433450000000 ] mass: 208.980400 - symbol: S # 13 coordinates: [ 0.801005210000000, 0.977240030000000, 0.761645200000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.064849880000000, 0.219800350000000, 0.450784420000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.788145410000000, 0.472365480000000, 0.736863150000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.064849880000000, 0.280199650000000, 0.950784420000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.691318000000000, 0.250838140000000, 0.455819360000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.198994790000000, 0.022759970000000, 0.238354800000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.308682000000000, 0.750838140000000, 0.044180640000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.935150120000000, 0.780199650000000, 0.549215580000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.691318000000000, 0.249161860000000, 0.955819360000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.211854590000000, 0.527634520000000, 0.263136850000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.211854590000000, 0.972365480000000, 0.763136850000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.308682000000000, 0.749161860000000, 0.544180640000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.801005210000000, 0.522759970000000, 0.261645200000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.788145410000000, 0.027634520000000, 0.236863150000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.198994790000000, 0.477240030000000, 0.738354800000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.935150120000000, 0.719800350000000, 0.049215580000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.107965453532892, 0.000000000000000, 0.034938645603379 ] # a* - [ 0.000000000000000, 0.147482335756743, 0.000000000000000 ] # b* - [ 0.000059361213337, 0.000000000000000, 0.081377959748948 ] # c*unit_cell: lattice: - [ 9.264408939999999, 0.000000000000000, -0.006757930000000 ] # a - [ 0.000000000000000, 6.780473030000000, 0.000000000000000 ] # b - [ -3.977562250000000, 0.000000000000000, 12.291240970000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.564575900000000, 0.758299660000000, 0.386135590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.435424100000000, 0.258299660000000, 0.113864410000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.435424100000000, 0.241700340000000, 0.613864410000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.564575900000000, 0.741700340000000, 0.886135590000000 ] mass: 132.905452 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.831015980000000, 0.257715070000000, 0.354050400000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.168984020000000, 0.757715070000000, 0.145949600000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.168984020000000, 0.742284930000000, 0.645949600000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.831015980000000, 0.242284930000000, 0.854050400000000 ] mass: 28.085500 reduced_to: 8 - symbol: Bi # 9 coordinates: [ 0.048974100000000, 0.832969280000000, 0.368433450000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.951025900000000, 0.332969280000000, 0.131566550000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 11 coordinates: [ 0.951025900000000, 0.167030720000000, 0.631566550000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 12 coordinates: [ 0.048974100000000, 0.667030720000000, 0.868433450000000 ] mass: 208.980400 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.801005210000000, 0.977240030000000, 0.761645200000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.064849880000000, 0.219800350000000, 0.450784420000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.788145410000000, 0.472365480000000, 0.736863150000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.064849880000000, 0.280199650000000, 0.950784420000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.691318000000000, 0.250838140000000, 0.455819360000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.198994790000000, 0.022759970000000, 0.238354800000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.308682000000000, 0.750838140000000, 0.044180640000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.935150120000000, 0.780199650000000, 0.549215580000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.691318000000000, 0.249161860000000, 0.955819360000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.211854590000000, 0.527634520000000, 0.263136850000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.211854590000000, 0.972365480000000, 0.763136850000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.308682000000000, 0.749161860000000, 0.544180640000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.801005210000000, 0.522759970000000, 0.261645200000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.788145410000000, 0.027634520000000, 0.236863150000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.198994790000000, 0.477240030000000, 0.738354800000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.935150120000000, 0.719800350000000, 0.049215580000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 18.528817879999998, 0.000000000000000, -0.013515860000000 ] # a - [ 0.000000000000000, 13.560946059999999, 0.000000000000000 ] # b - [ -3.977562250000000, 0.000000000000000, 12.291240970000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.282287950000000, 0.379149830000000, 0.386135590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.782287950000000, 0.379149830000000, 0.386135590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.282287950000000, 0.879149830000000, 0.386135590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.782287950000000, 0.879149830000000, 0.386135590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.217712050000000, 0.129149830000000, 0.113864410000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.717712050000000, 0.129149830000000, 0.113864410000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.217712050000000, 0.629149830000000, 0.113864410000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.717712050000000, 0.629149830000000, 0.113864410000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.217712050000000, 0.120850170000000, 0.613864410000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.717712050000000, 0.120850170000000, 0.613864410000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.217712050000000, 0.620850170000000, 0.613864410000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.717712050000000, 0.620850170000000, 0.613864410000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.282287950000000, 0.370850170000000, 0.886135590000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.782287950000000, 0.370850170000000, 0.886135590000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.282287950000000, 0.870850170000000, 0.886135590000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.782287950000000, 0.870850170000000, 0.886135590000000 ] mass: 132.905452 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.415507990000000, 0.128857535000000, 0.354050400000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.915507990000000, 0.128857535000000, 0.354050400000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.415507990000000, 0.628857535000000, 0.354050400000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.915507990000000, 0.628857535000000, 0.354050400000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.084492010000000, 0.378857535000000, 0.145949600000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.584492010000000, 0.378857535000000, 0.145949600000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.084492010000000, 0.878857535000000, 0.145949600000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 24 coordinates: [ 0.584492010000000, 0.878857535000000, 0.145949600000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 25 coordinates: [ 0.084492010000000, 0.371142465000000, 0.645949600000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.584492010000000, 0.371142465000000, 0.645949600000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.084492010000000, 0.871142465000000, 0.645949600000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.584492010000000, 0.871142465000000, 0.645949600000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.415507990000000, 0.121142465000000, 0.854050400000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.915507990000000, 0.121142465000000, 0.854050400000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.415507990000000, 0.621142465000000, 0.854050400000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 32 coordinates: [ 0.915507990000000, 0.621142465000000, 0.854050400000000 ] mass: 28.085500 reduced_to: 29 - symbol: Bi # 33 coordinates: [ 0.024487050000000, 0.416484640000000, 0.368433450000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 34 coordinates: [ 0.524487050000000, 0.416484640000000, 0.368433450000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 35 coordinates: [ 0.024487050000000, 0.916484640000000, 0.368433450000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 36 coordinates: [ 0.524487050000000, 0.916484640000000, 0.368433450000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 37 coordinates: [ 0.475512950000000, 0.166484640000000, 0.131566550000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 38 coordinates: [ 0.975512950000000, 0.166484640000000, 0.131566550000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 39 coordinates: [ 0.475512950000000, 0.666484640000000, 0.131566550000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 40 coordinates: [ 0.975512950000000, 0.666484640000000, 0.131566550000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 41 coordinates: [ 0.475512950000000, 0.083515360000000, 0.631566550000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 42 coordinates: [ 0.975512950000000, 0.083515360000000, 0.631566550000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 43 coordinates: [ 0.475512950000000, 0.583515360000000, 0.631566550000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 44 coordinates: [ 0.975512950000000, 0.583515360000000, 0.631566550000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 45 coordinates: [ 0.024487050000000, 0.333515360000000, 0.868433450000000 ] mass: 208.980400 reduced_to: 45 - symbol: Bi # 46 coordinates: [ 0.524487050000000, 0.333515360000000, 0.868433450000000 ] mass: 208.980400 reduced_to: 45 - symbol: Bi # 47 coordinates: [ 0.024487050000000, 0.833515360000000, 0.868433450000000 ] mass: 208.980400 reduced_to: 45 - symbol: Bi # 48 coordinates: [ 0.524487050000000, 0.833515360000000, 0.868433450000000 ] mass: 208.980400 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.400502605000000, 0.488620015000000, 0.761645200000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.900502605000000, 0.488620015000000, 0.761645200000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.400502605000000, 0.988620015000000, 0.761645200000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.900502605000000, 0.988620015000000, 0.761645200000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.032424940000000, 0.109900175000000, 0.450784420000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.532424940000000, 0.109900175000000, 0.450784420000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.032424940000000, 0.609900175000000, 0.450784420000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.532424940000000, 0.609900175000000, 0.450784420000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.394072705000000, 0.236182740000000, 0.736863150000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.894072705000000, 0.236182740000000, 0.736863150000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.394072705000000, 0.736182740000000, 0.736863150000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.894072705000000, 0.736182740000000, 0.736863150000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.032424940000000, 0.140099825000000, 0.950784420000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.532424940000000, 0.140099825000000, 0.950784420000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.032424940000000, 0.640099825000000, 0.950784420000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.532424940000000, 0.640099825000000, 0.950784420000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.345659000000000, 0.125419070000000, 0.455819360000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.845659000000000, 0.125419070000000, 0.455819360000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.345659000000000, 0.625419070000000, 0.455819360000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.845659000000000, 0.625419070000000, 0.455819360000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.099497395000000, 0.011379985000000, 0.238354800000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.599497395000000, 0.011379985000000, 0.238354800000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.099497395000000, 0.511379985000000, 0.238354800000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.599497395000000, 0.511379985000000, 0.238354800000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.154341000000000, 0.375419070000000, 0.044180640000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.654341000000000, 0.375419070000000, 0.044180640000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.154341000000000, 0.875419070000000, 0.044180640000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.654341000000000, 0.875419070000000, 0.044180640000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.467575060000000, 0.390099825000000, 0.549215580000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.967575060000000, 0.390099825000000, 0.549215580000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.467575060000000, 0.890099825000000, 0.549215580000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.967575060000000, 0.890099825000000, 0.549215580000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.345659000000000, 0.124580930000000, 0.955819360000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.845659000000000, 0.124580930000000, 0.955819360000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.345659000000000, 0.624580930000000, 0.955819360000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.845659000000000, 0.624580930000000, 0.955819360000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.105927295000000, 0.263817260000000, 0.263136850000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.605927295000000, 0.263817260000000, 0.263136850000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.105927295000000, 0.763817260000000, 0.263136850000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.605927295000000, 0.763817260000000, 0.263136850000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.105927295000000, 0.486182740000000, 0.763136850000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.605927295000000, 0.486182740000000, 0.763136850000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.105927295000000, 0.986182740000000, 0.763136850000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.605927295000000, 0.986182740000000, 0.763136850000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.154341000000000, 0.374580930000000, 0.544180640000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.654341000000000, 0.374580930000000, 0.544180640000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.154341000000000, 0.874580930000000, 0.544180640000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.654341000000000, 0.874580930000000, 0.544180640000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.400502605000000, 0.261379985000000, 0.261645200000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.900502605000000, 0.261379985000000, 0.261645200000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.400502605000000, 0.761379985000000, 0.261645200000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.900502605000000, 0.761379985000000, 0.261645200000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.394072705000000, 0.013817260000000, 0.236863150000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.894072705000000, 0.013817260000000, 0.236863150000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 103 coordinates: [ 0.394072705000000, 0.513817260000000, 0.236863150000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.894072705000000, 0.513817260000000, 0.236863150000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.099497395000000, 0.238620015000000, 0.738354800000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.599497395000000, 0.238620015000000, 0.738354800000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.099497395000000, 0.738620015000000, 0.738354800000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.599497395000000, 0.738620015000000, 0.738354800000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.467575060000000, 0.359900175000000, 0.049215580000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.967575060000000, 0.359900175000000, 0.049215580000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.467575060000000, 0.859900175000000, 0.049215580000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.967575060000000, 0.859900175000000, 0.049215580000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (Cs) - [ 2.060981450000000, 0.024760370000000, 0.180477590000000 ] - [ 0.046076180000000, 1.300170980000000, 0.088392990000000 ] - [ 0.186081430000000, 0.044624730000000, 1.197515520000000 ]- # 2 (Cs) - [ 2.060981450000000, -0.024760370000000, 0.180477590000000 ] - [ -0.046076180000000, 1.300170980000000, -0.088392990000000 ] - [ 0.186081430000000, -0.044624730000000, 1.197515520000000 ]- # 3 (Cs) - [ 2.060981450000000, 0.024760370000000, 0.180477590000000 ] - [ 0.046076180000000, 1.300170980000000, 0.088392990000000 ] - [ 0.186081430000000, 0.044624730000000, 1.197515520000000 ]- # 4 (Cs) - [ 2.060981450000000, -0.024760370000000, 0.180477590000000 ] - [ -0.046076180000000, 1.300170980000000, -0.088392990000000 ] - [ 0.186081430000000, -0.044624730000000, 1.197515520000000 ]- # 5 (Si) - [ 1.240043500000000, 0.089034230000000, -1.158294210000000 ] - [ -0.556784910000000, 2.523341610000000, -1.109585180000000 ] - [ -0.612711750000000, -0.723501680000000, 3.015707480000001 ]- # 6 (Si) - [ 1.240043500000000, -0.089034230000000, -1.158294210000000 ] - [ 0.556784910000000, 2.523341610000000, 1.109585180000001 ] - [ -0.612711750000000, 0.723501680000000, 3.015707480000001 ]- # 7 (Si) - [ 1.240043500000000, 0.089034230000000, -1.158294210000000 ] - [ -0.556784910000000, 2.523341610000000, -1.109585180000001 ] - [ -0.612711750000000, -0.723501680000000, 3.015707480000001 ]- # 8 (Si) - [ 1.240043500000000, -0.089034230000000, -1.158294210000000 ] - [ 0.556784910000000, 2.523341610000000, 1.109585180000001 ] - [ -0.612711750000000, 0.723501680000000, 3.015707480000001 ]- # 9 (Bi) - [ 2.768324860000000, -0.600473550000000, -0.899204100000000 ] - [ -0.837748790000000, 4.609381110000000, 0.259872920000000 ] - [ -1.024889560000000, 0.347792740000000, 5.693699400000000 ]- # 10 (Bi) - [ 2.768324860000000, 0.600473550000000, -0.899204100000000 ] - [ 0.837748790000000, 4.609381110000000, -0.259872920000000 ] - [ -1.024889560000000, -0.347792740000000, 5.693699400000000 ]- # 11 (Bi) - [ 2.768324860000000, -0.600473550000000, -0.899204100000000 ] - [ -0.837748790000000, 4.609381110000000, 0.259872920000000 ] - [ -1.024889560000000, 0.347792740000000, 5.693699400000000 ]- # 12 (Bi) - [ 2.768324860000000, 0.600473550000000, -0.899204100000000 ] - [ 0.837748790000000, 4.609381110000000, -0.259872920000000 ] - [ -1.024889560000000, -0.347792740000000, 5.693699400000000 ]- # 13 (S) - [ -1.444492710000000, -0.003625930000000, 0.731675420000000 ] - [ 0.353769530000000, -2.749228630000000, 0.021638450000000 ] - [ 0.885999340000000, 0.023818700000000, -2.283862890000000 ]- # 14 (S) - [ -1.283609550000000, 0.363107200000000, 0.628030170000000 ] - [ 0.609289510000000, -2.056539370000000, -0.112483460000000 ] - [ 0.439239750000000, -0.484840390000000, -2.737429860000000 ]- # 15 (S) - [ -1.449823110000000, -0.118163590000000, 0.219395330000000 ] - [ -0.235054750000000, -2.524666370000000, -0.631580320000000 ] - [ -0.118332760000000, -0.463110700000000, -2.158648350000000 ]- # 16 (S) - [ -1.283609550000000, -0.363107200000000, 0.628030170000000 ] - [ -0.609289510000000, -2.056539370000000, 0.112483460000000 ] - [ 0.439239750000000, 0.484840390000000, -2.737429860000000 ]- # 17 (S) - [ -1.891424420000000, 0.038919180000000, 0.297919780000000 ] - [ 0.402518650000000, -1.102459350000000, 0.625320900000000 ] - [ 0.244613560000000, 0.354177860000000, -2.726981280000000 ]- # 18 (S) - [ -1.444492710000000, -0.003625930000000, 0.731675420000000 ] - [ 0.353769530000000, -2.749228630000000, 0.021638450000000 ] - [ 0.885999340000000, 0.023818700000000, -2.283862890000000 ]- # 19 (S) - [ -1.891424420000000, -0.038919180000000, 0.297919780000000 ] - [ -0.402518650000000, -1.102459350000000, -0.625320900000000 ] - [ 0.244613560000000, -0.354177860000000, -2.726981280000000 ]- # 20 (S) - [ -1.283609550000000, 0.363107200000000, 0.628030170000000 ] - [ 0.609289510000000, -2.056539370000000, -0.112483460000000 ] - [ 0.439239750000000, -0.484840390000000, -2.737429860000000 ]- # 21 (S) - [ -1.891424420000000, -0.038919180000000, 0.297919780000000 ] - [ -0.402518650000000, -1.102459350000000, -0.625320900000000 ] - [ 0.244613560000000, -0.354177860000000, -2.726981280000000 ]- # 22 (S) - [ -1.449823110000000, -0.118163590000000, 0.219395330000000 ] - [ -0.235054750000000, -2.524666370000000, -0.631580320000000 ] - [ -0.118332760000000, -0.463110700000000, -2.158648350000000 ]- # 23 (S) - [ -1.449823110000000, 0.118163590000000, 0.219395330000000 ] - [ 0.235054750000000, -2.524666370000000, 0.631580320000000 ] - [ -0.118332760000000, 0.463110700000000, -2.158648350000000 ]- # 24 (S) - [ -1.891424420000000, 0.038919180000000, 0.297919780000000 ] - [ 0.402518650000000, -1.102459350000000, 0.625320900000000 ] - [ 0.244613560000000, 0.354177860000000, -2.726981280000000 ]- # 25 (S) - [ -1.444492710000000, 0.003625930000000, 0.731675420000000 ] - [ -0.353769530000000, -2.749228630000000, -0.021638450000000 ] - [ 0.885999340000000, -0.023818700000000, -2.283862890000000 ]- # 26 (S) - [ -1.449823110000000, 0.118163590000000, 0.219395330000000 ] - [ 0.235054750000000, -2.524666370000000, 0.631580320000000 ] - [ -0.118332760000000, 0.463110700000000, -2.158648350000000 ]- # 27 (S) - [ -1.444492710000000, 0.003625930000000, 0.731675420000000 ] - [ -0.353769530000000, -2.749228630000000, -0.021638450000000 ] - [ 0.885999340000000, -0.023818700000000, -2.283862890000000 ]- # 28 (S) - [ -1.283609550000000, -0.363107200000000, 0.628030170000000 ] - [ -0.609289510000000, -2.056539370000000, 0.112483460000000 ] - [ 0.439239750000000, 0.484840390000000, -2.737429860000000 ]dielectric_constant: - [ 4.773462550000000, 0.000000000000000, -0.772969590000000 ] - [ 0.000000000000000, 6.430366380000000, 0.000000000000000 ] - [ -0.772971560000000, 0.000000000000000, 6.626945700000000 ]displacements:- atom: 1 displacement: [ 0.0099999973395091, 0.0000000000000000, -0.0000072945055058 ] forces: - 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