# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/400c168a-5902-453c-85ee-34f08f948917/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 Cs3InO3 / P2_1/c (14) / materials id 28381](https://mdr.nims.go.jp/datasets/83e9ba58-1769-40c1-af55-fd46e5dc3b8a) ## 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: - [ 8.081821229999999, 0.000000000000000, 0.020905350000000 ] # a - [ 0.000000000000000, 7.293123080000000, 0.000000000000000 ] # b - [ -1.112242740000000, 0.000000000000000, 11.678043320000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.849110090000000, 0.165969050000000, 0.427834760000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.124597500000000, 0.178489130000000, 0.192691950000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.875402500000000, 0.678489130000000, 0.307308050000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.124597500000000, 0.321510870000000, 0.692691950000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.548312820000000, 0.375003850000000, 0.156838930000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.150889910000000, 0.834030950000000, 0.572165240000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.548312820000000, 0.124996150000000, 0.656838930000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.875402500000000, 0.821510870000000, 0.807308050000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.849110090000000, 0.334030950000000, 0.927834760000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.451687180000000, 0.624996150000000, 0.843161070000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.451687180000000, 0.875003850000000, 0.343161070000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.150889910000000, 0.665969050000000, 0.072165240000000 ] mass: 132.905452 - symbol: In # 13 coordinates: [ 0.656204020000000, 0.586356850000000, 0.568476920000000 ] mass: 114.818000 - symbol: In # 14 coordinates: [ 0.656204020000000, 0.913643150000000, 0.068476920000000 ] mass: 114.818000 - symbol: In # 15 coordinates: [ 0.343795980000000, 0.413643150000000, 0.431523080000000 ] mass: 114.818000 - symbol: In # 16 coordinates: [ 0.343795980000000, 0.086356850000000, 0.931523080000000 ] mass: 114.818000 - symbol: O # 17 coordinates: [ 0.790116360000000, 0.053770450000000, 0.196835340000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.746615780000000, 0.843879400000000, 0.541767800000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.397005010000000, 0.551085660000000, 0.591657640000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.746615780000000, 0.656120600000000, 0.041767800000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.790116360000000, 0.446229550000000, 0.696835340000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.602994990000000, 0.448914340000000, 0.408342360000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.209883640000000, 0.946229550000000, 0.803164660000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.209883640000000, 0.553770450000000, 0.303164660000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.253384220000000, 0.156120600000000, 0.458232200000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.253384220000000, 0.343879400000000, 0.958232200000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.397005010000000, 0.948914340000000, 0.091657640000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.602994990000000, 0.051085660000000, 0.908342360000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.123704010268325, 0.000000000000000, 0.011781844231918 ] # a* - [ 0.000000000000000, 0.137115470153289, 0.000000000000000 ] # b* - [ -0.000221447682647, 0.000000000000000, 0.085609692396884 ] # c*unit_cell: lattice: - [ 8.081821229999999, 0.000000000000000, 0.020905350000000 ] # a - [ 0.000000000000000, 7.293123080000000, 0.000000000000000 ] # b - [ -1.112242740000000, 0.000000000000000, 11.678043320000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.849110090000000, 0.165969050000000, 0.427834760000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.124597500000000, 0.178489130000000, 0.192691950000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.875402500000000, 0.678489130000000, 0.307308050000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.124597500000000, 0.321510870000000, 0.692691950000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.548312820000000, 0.375003850000000, 0.156838930000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.150889910000000, 0.834030950000000, 0.572165240000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.548312820000000, 0.124996150000000, 0.656838930000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.875402500000000, 0.821510870000000, 0.807308050000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.849110090000000, 0.334030950000000, 0.927834760000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.451687180000000, 0.624996150000000, 0.843161070000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.451687180000000, 0.875003850000000, 0.343161070000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.150889910000000, 0.665969050000000, 0.072165240000000 ] mass: 132.905452 reduced_to: 12 - symbol: In # 13 coordinates: [ 0.656204020000000, 0.586356850000000, 0.568476920000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 14 coordinates: [ 0.656204020000000, 0.913643150000000, 0.068476920000000 ] mass: 114.818000 reduced_to: 14 - symbol: In # 15 coordinates: [ 0.343795980000000, 0.413643150000000, 0.431523080000000 ] mass: 114.818000 reduced_to: 15 - symbol: In # 16 coordinates: [ 0.343795980000000, 0.086356850000000, 0.931523080000000 ] mass: 114.818000 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.790116360000000, 0.053770450000000, 0.196835340000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.746615780000000, 0.843879400000000, 0.541767800000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.397005010000000, 0.551085660000000, 0.591657640000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.746615780000000, 0.656120600000000, 0.041767800000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.790116360000000, 0.446229550000000, 0.696835340000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.602994990000000, 0.448914340000000, 0.408342360000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.209883640000000, 0.946229550000000, 0.803164660000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.209883640000000, 0.553770450000000, 0.303164660000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.253384220000000, 0.156120600000000, 0.458232200000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.253384220000000, 0.343879400000000, 0.958232200000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.397005010000000, 0.948914340000000, 0.091657640000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.602994990000000, 0.051085660000000, 0.908342360000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 16.163642459999998, 0.000000000000000, 0.041810700000000 ] # a - [ 0.000000000000000, 14.586246160000000, 0.000000000000000 ] # b - [ -1.112242740000000, 0.000000000000000, 11.678043320000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.424555045000000, 0.082984525000000, 0.427834760000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.924555045000000, 0.082984525000000, 0.427834760000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.424555045000000, 0.582984525000000, 0.427834760000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.924555045000000, 0.582984525000000, 0.427834760000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.062298750000000, 0.089244565000000, 0.192691950000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.562298750000000, 0.089244565000000, 0.192691950000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.062298750000000, 0.589244565000000, 0.192691950000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.562298750000000, 0.589244565000000, 0.192691950000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.437701250000000, 0.339244565000000, 0.307308050000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.937701250000000, 0.339244565000000, 0.307308050000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.437701250000000, 0.839244565000000, 0.307308050000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.937701250000000, 0.839244565000000, 0.307308050000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.062298750000000, 0.160755435000000, 0.692691950000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.562298750000000, 0.160755435000000, 0.692691950000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.062298750000000, 0.660755435000000, 0.692691950000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.562298750000000, 0.660755435000000, 0.692691950000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.274156410000000, 0.187501925000000, 0.156838930000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.774156410000000, 0.187501925000000, 0.156838930000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.274156410000000, 0.687501925000000, 0.156838930000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.774156410000000, 0.687501925000000, 0.156838930000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.075444955000000, 0.417015475000000, 0.572165240000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.575444955000000, 0.417015475000000, 0.572165240000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.075444955000000, 0.917015475000000, 0.572165240000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.575444955000000, 0.917015475000000, 0.572165240000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 25 coordinates: [ 0.274156410000000, 0.062498075000000, 0.656838930000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.774156410000000, 0.062498075000000, 0.656838930000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.274156410000000, 0.562498075000000, 0.656838930000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.774156410000000, 0.562498075000000, 0.656838930000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.437701250000000, 0.410755435000000, 0.807308050000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.937701250000000, 0.410755435000000, 0.807308050000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 31 coordinates: [ 0.437701250000000, 0.910755435000000, 0.807308050000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.937701250000000, 0.910755435000000, 0.807308050000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 33 coordinates: [ 0.424555045000000, 0.167015475000000, 0.927834760000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.924555045000000, 0.167015475000000, 0.927834760000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 35 coordinates: [ 0.424555045000000, 0.667015475000000, 0.927834760000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 36 coordinates: [ 0.924555045000000, 0.667015475000000, 0.927834760000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 37 coordinates: [ 0.225843590000000, 0.312498075000000, 0.843161070000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.725843590000000, 0.312498075000000, 0.843161070000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 39 coordinates: [ 0.225843590000000, 0.812498075000000, 0.843161070000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 40 coordinates: [ 0.725843590000000, 0.812498075000000, 0.843161070000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 41 coordinates: [ 0.225843590000000, 0.437501925000000, 0.343161070000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 42 coordinates: [ 0.725843590000000, 0.437501925000000, 0.343161070000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 43 coordinates: [ 0.225843590000000, 0.937501925000000, 0.343161070000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 44 coordinates: [ 0.725843590000000, 0.937501925000000, 0.343161070000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 45 coordinates: [ 0.075444955000000, 0.332984525000000, 0.072165240000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 46 coordinates: [ 0.575444955000000, 0.332984525000000, 0.072165240000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 47 coordinates: [ 0.075444955000000, 0.832984525000000, 0.072165240000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 48 coordinates: [ 0.575444955000000, 0.832984525000000, 0.072165240000000 ] mass: 132.905452 reduced_to: 45 - symbol: In # 49 coordinates: [ 0.328102010000000, 0.293178425000000, 0.568476920000000 ] mass: 114.818000 reduced_to: 49 - symbol: In # 50 coordinates: [ 0.828102010000000, 0.293178425000000, 0.568476920000000 ] mass: 114.818000 reduced_to: 49 - symbol: In # 51 coordinates: [ 0.328102010000000, 0.793178425000000, 0.568476920000000 ] mass: 114.818000 reduced_to: 49 - symbol: In # 52 coordinates: [ 0.828102010000000, 0.793178425000000, 0.568476920000000 ] mass: 114.818000 reduced_to: 49 - symbol: In # 53 coordinates: [ 0.328102010000000, 0.456821575000000, 0.068476920000000 ] mass: 114.818000 reduced_to: 53 - symbol: In # 54 coordinates: [ 0.828102010000000, 0.456821575000000, 0.068476920000000 ] mass: 114.818000 reduced_to: 53 - symbol: In # 55 coordinates: [ 0.328102010000000, 0.956821575000000, 0.068476920000000 ] mass: 114.818000 reduced_to: 53 - symbol: In # 56 coordinates: [ 0.828102010000000, 0.956821575000000, 0.068476920000000 ] mass: 114.818000 reduced_to: 53 - symbol: In # 57 coordinates: [ 0.171897990000000, 0.206821575000000, 0.431523080000000 ] mass: 114.818000 reduced_to: 57 - 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[ 0.048380270000000, 1.382733310000000, -0.003222460000000 ] - [ 0.014479010000000, 0.036527380000000, 1.395222300000000 ]- # 6 (Cs) - [ 1.324821130000000, -0.093435620000000, 0.016998140000000 ] - [ -0.045635370000000, 1.372738540000000, -0.009517960000000 ] - [ -0.042363800000000, 0.010509980000000, 1.386507910000000 ]- # 7 (Cs) - [ 1.101208040000000, 0.004181350000000, 0.031504440000000 ] - [ -0.048380270000000, 1.382733310000000, 0.003222460000000 ] - [ 0.014479010000000, -0.036527380000000, 1.395222300000000 ]- # 8 (Cs) - [ 1.505015270000000, 0.124241660000000, -0.114743320000000 ] - [ 0.148203480000000, 1.178889890000000, 0.095532110000000 ] - [ -0.028646920000000, 0.117224470000000, 1.305611530000000 ]- # 9 (Cs) - [ 1.324821130000000, 0.093435620000000, 0.016998140000000 ] - [ 0.045635370000000, 1.372738540000000, 0.009517960000000 ] - [ -0.042363800000000, -0.010509980000000, 1.386507910000000 ]- # 10 (Cs) - [ 1.101208040000000, -0.004181350000000, 0.031504440000000 ] - [ 0.048380270000000, 1.382733310000000, -0.003222460000000 ] - 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