# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f743c350-7ca7-46ce-810b-55d6d6e0e58f/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 CsLiSO4 / P2_1/c (14) / materials id 6726](https://mdr.nims.go.jp/datasets/b1cf38d1-4889-48d3-b4df-85340b6a190c) ## 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: - [ 5.402921430000000, 0.000000000000000, -0.007355950000000 ] # a - [ 0.000000000000000, 8.923336300000001, 0.000000000000000 ] # b - [ -5.373741380000000, 0.000000000000000, 9.310490710000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.658627870000000, 0.177713080000000, 0.913577250000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.341372130000000, 0.677713080000000, 0.586422750000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.341372130000000, 0.822286920000000, 0.086422750000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.658627870000000, 0.322286920000000, 0.413577250000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.538082760000000, 0.240867420000000, 0.542032920000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.461917240000000, 0.740867420000000, 0.957967080000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.461917240000000, 0.759132580000000, 0.457967080000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.538082760000000, 0.259132580000000, 0.042032920000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.341764050000000, 0.036128030000000, 0.089501190000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.658235950000000, 0.536128030000000, 0.410498810000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.658235950000000, 0.963871970000000, 0.910498810000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.341764050000000, 0.463871970000000, 0.589501190000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.034613690000000, 0.249343220000000, 0.968101290000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.965386310000000, 0.749343220000000, 0.531898710000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.965386310000000, 0.750656780000000, 0.031898710000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.034613690000000, 0.250656780000000, 0.468101290000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.388501560000000, 0.264446850000000, 0.220854420000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.611498440000000, 0.764446850000000, 0.279145580000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.611498440000000, 0.735553150000000, 0.779145580000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.388501560000000, 0.235553150000000, 0.720854420000000 ] mass: 15.999400 - symbol: S # 21 coordinates: [ 0.326305830000000, 0.298435820000000, 0.580399660000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.673694170000000, 0.798435820000000, 0.919600340000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.673694170000000, 0.701564180000000, 0.419600340000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.326305830000000, 0.201564180000000, 0.080399660000000 ] mass: 32.065000 - symbol: Cs # 25 coordinates: [ 0.038348980000000, 0.498870930000000, 0.778272600000000 ] mass: 132.905452 - symbol: Cs # 26 coordinates: [ 0.961651020000000, 0.998870930000000, 0.721727400000000 ] mass: 132.905452 - symbol: Cs # 27 coordinates: [ 0.961651020000000, 0.501129070000000, 0.221727400000000 ] mass: 132.905452 - symbol: Cs # 28 coordinates: [ 0.038348980000000, 0.001129070000000, 0.278272600000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.185230608120016, 0.000000000000000, 0.106909658652900 ] # a* - [ 0.000000000000000, 0.112065707979649, 0.000000000000000 ] # b* - [ 0.000146345357537, 0.000000000000000, 0.107490190718806 ] # c*unit_cell: lattice: - [ 5.402921430000000, 0.000000000000000, -0.007355950000000 ] # a - [ 0.000000000000000, 8.923336300000001, 0.000000000000000 ] # b - [ -5.373741380000000, 0.000000000000000, 9.310490710000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.658627870000000, 0.177713080000000, 0.913577250000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.341372130000000, 0.677713080000000, 0.586422750000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.341372130000000, 0.822286920000000, 0.086422750000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.658627870000000, 0.322286920000000, 0.413577250000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.538082760000000, 0.240867420000000, 0.542032920000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.461917240000000, 0.740867420000000, 0.957967080000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.461917240000000, 0.759132580000000, 0.457967080000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.538082760000000, 0.259132580000000, 0.042032920000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.341764050000000, 0.036128030000000, 0.089501190000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.658235950000000, 0.536128030000000, 0.410498810000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.658235950000000, 0.963871970000000, 0.910498810000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.341764050000000, 0.463871970000000, 0.589501190000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.034613690000000, 0.249343220000000, 0.968101290000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.965386310000000, 0.749343220000000, 0.531898710000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.965386310000000, 0.750656780000000, 0.031898710000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.034613690000000, 0.250656780000000, 0.468101290000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.388501560000000, 0.264446850000000, 0.220854420000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.611498440000000, 0.764446850000000, 0.279145580000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.611498440000000, 0.735553150000000, 0.779145580000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.388501560000000, 0.235553150000000, 0.720854420000000 ] mass: 15.999400 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.326305830000000, 0.298435820000000, 0.580399660000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.673694170000000, 0.798435820000000, 0.919600340000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.673694170000000, 0.701564180000000, 0.419600340000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.326305830000000, 0.201564180000000, 0.080399660000000 ] mass: 32.065000 reduced_to: 24 - symbol: Cs # 25 coordinates: [ 0.038348980000000, 0.498870930000000, 0.778272600000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.961651020000000, 0.998870930000000, 0.721727400000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 27 coordinates: [ 0.961651020000000, 0.501129070000000, 0.221727400000000 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 28 coordinates: [ 0.038348980000000, 0.001129070000000, 0.278272600000000 ] mass: 132.905452 reduced_to: 28supercell: lattice: - [ 10.805842860000000, 0.000000000000000, -0.014711900000000 ] # a - [ 0.000000000000000, 17.846672600000002, 0.000000000000000 ] # b - [ -5.373741380000000, 0.000000000000000, 9.310490710000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.329313935000000, 0.088856540000000, 0.913577250000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.829313935000000, 0.088856540000000, 0.913577250000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.329313935000000, 0.588856540000000, 0.913577250000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.829313935000000, 0.588856540000000, 0.913577250000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.170686065000000, 0.338856540000000, 0.586422750000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.670686065000000, 0.338856540000000, 0.586422750000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.170686065000000, 0.838856540000000, 0.586422750000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.670686065000000, 0.838856540000000, 0.586422750000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.170686065000000, 0.411143460000000, 0.086422750000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.670686065000000, 0.411143460000000, 0.086422750000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.170686065000000, 0.911143460000000, 0.086422750000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.670686065000000, 0.911143460000000, 0.086422750000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.329313935000000, 0.161143460000000, 0.413577250000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.829313935000000, 0.161143460000000, 0.413577250000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.329313935000000, 0.661143460000000, 0.413577250000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.829313935000000, 0.661143460000000, 0.413577250000000 ] mass: 6.941000 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.269041380000000, 0.120433710000000, 0.542032920000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.769041380000000, 0.120433710000000, 0.542032920000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.269041380000000, 0.620433710000000, 0.542032920000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.769041380000000, 0.620433710000000, 0.542032920000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.230958620000000, 0.370433710000000, 0.957967080000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.730958620000000, 0.370433710000000, 0.957967080000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.230958620000000, 0.870433710000000, 0.957967080000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.730958620000000, 0.870433710000000, 0.957967080000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.230958620000000, 0.379566290000000, 0.457967080000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.730958620000000, 0.379566290000000, 0.457967080000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.230958620000000, 0.879566290000000, 0.457967080000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.730958620000000, 0.879566290000000, 0.457967080000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.269041380000000, 0.129566290000000, 0.042032920000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.769041380000000, 0.129566290000000, 0.042032920000000 ] mass: 15.999400 reduced_to: 29 - 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symbol: O # 49 coordinates: [ 0.017306845000000, 0.124671610000000, 0.968101290000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.517306845000000, 0.124671610000000, 0.968101290000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.017306845000000, 0.624671610000000, 0.968101290000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.517306845000000, 0.624671610000000, 0.968101290000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.482693155000000, 0.374671610000000, 0.531898710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.982693155000000, 0.374671610000000, 0.531898710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.482693155000000, 0.874671610000000, 0.531898710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.982693155000000, 0.874671610000000, 0.531898710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.482693155000000, 0.375328390000000, 0.031898710000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.982693155000000, 0.375328390000000, 0.031898710000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.482693155000000, 0.875328390000000, 0.031898710000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.982693155000000, 0.875328390000000, 0.031898710000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.017306845000000, 0.125328390000000, 0.468101290000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.517306845000000, 0.125328390000000, 0.468101290000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.017306845000000, 0.625328390000000, 0.468101290000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.517306845000000, 0.625328390000000, 0.468101290000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.194250780000000, 0.132223425000000, 0.220854420000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.694250780000000, 0.132223425000000, 0.220854420000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.194250780000000, 0.632223425000000, 0.220854420000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.694250780000000, 0.632223425000000, 0.220854420000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.305749220000000, 0.382223425000000, 0.279145580000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.805749220000000, 0.382223425000000, 0.279145580000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.305749220000000, 0.882223425000000, 0.279145580000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.805749220000000, 0.882223425000000, 0.279145580000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.305749220000000, 0.367776575000000, 0.779145580000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.805749220000000, 0.367776575000000, 0.779145580000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.305749220000000, 0.867776575000000, 0.779145580000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.805749220000000, 0.867776575000000, 0.779145580000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.194250780000000, 0.117776575000000, 0.720854420000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.694250780000000, 0.117776575000000, 0.720854420000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.194250780000000, 0.617776575000000, 0.720854420000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.694250780000000, 0.617776575000000, 0.720854420000000 ] mass: 15.999400 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.163152915000000, 0.149217910000000, 0.580399660000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.663152915000000, 0.149217910000000, 0.580399660000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.163152915000000, 0.649217910000000, 0.580399660000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.663152915000000, 0.649217910000000, 0.580399660000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.336847085000000, 0.399217910000000, 0.919600340000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.836847085000000, 0.399217910000000, 0.919600340000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.336847085000000, 0.899217910000000, 0.919600340000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.836847085000000, 0.899217910000000, 0.919600340000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.336847085000000, 0.350782090000000, 0.419600340000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.836847085000000, 0.350782090000000, 0.419600340000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.336847085000000, 0.850782090000000, 0.419600340000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.836847085000000, 0.850782090000000, 0.419600340000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.163152915000000, 0.100782090000000, 0.080399660000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.663152915000000, 0.100782090000000, 0.080399660000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.163152915000000, 0.600782090000000, 0.080399660000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.663152915000000, 0.600782090000000, 0.080399660000000 ] mass: 32.065000 reduced_to: 93 - symbol: Cs # 97 coordinates: [ 0.019174490000000, 0.249435465000000, 0.778272600000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.519174490000000, 0.249435465000000, 0.778272600000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.019174490000000, 0.749435465000000, 0.778272600000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.519174490000000, 0.749435465000000, 0.778272600000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.480825510000000, 0.499435465000000, 0.721727400000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 102 coordinates: [ 0.980825510000000, 0.499435465000000, 0.721727400000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 103 coordinates: [ 0.480825510000000, 0.999435465000000, 0.721727400000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 104 coordinates: [ 0.980825510000000, 0.999435465000000, 0.721727400000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 105 coordinates: [ 0.480825510000000, 0.250564535000000, 0.221727400000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 106 coordinates: [ 0.980825510000000, 0.250564535000000, 0.221727400000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 107 coordinates: [ 0.480825510000000, 0.750564535000000, 0.221727400000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 108 coordinates: [ 0.980825510000000, 0.750564535000000, 0.221727400000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 109 coordinates: [ 0.019174490000000, 0.000564535000000, 0.278272600000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.519174490000000, 0.000564535000000, 0.278272600000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 111 coordinates: [ 0.019174490000000, 0.500564535000000, 0.278272600000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 112 coordinates: [ 0.519174490000000, 0.500564535000000, 0.278272600000000 ] mass: 132.905452 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 1.172729850000000, -0.019596860000000, -0.077288920000000 ] - [ -0.033088960000000, 1.100086990000000, -0.097940300000000 ] - [ 0.084028410000000, -0.003969920000000, 1.160887160000000 ]- # 2 (Li) - [ 1.172729850000000, 0.019596860000000, -0.077288920000000 ] - [ 0.033088960000000, 1.100086990000000, 0.097940300000000 ] - [ 0.084028410000000, 0.003969920000000, 1.160887160000000 ]- # 3 (Li) - [ 1.172729850000000, -0.019596860000000, -0.077288920000000 ] - [ -0.033088960000000, 1.100086990000000, -0.097940300000000 ] - [ 0.084028410000000, -0.003969920000000, 1.160887160000000 ]- # 4 (Li) - [ 1.172729850000000, 0.019596860000000, -0.077288920000000 ] - [ 0.033088960000000, 1.100086990000000, 0.097940300000000 ] - [ 0.084028410000000, 0.003969920000000, 1.160887160000000 ]- # 5 (O) - [ -2.022002400000000, 0.358196780000000, 0.285605300000000 ] - [ 0.334283580000000, -1.169864710000000, -0.019681950000000 ] - [ 0.207301160000000, -0.039306530000000, -1.133109990000000 ]- # 6 (O) - [ -2.022002400000000, -0.358196780000000, 0.285605300000000 ] - [ -0.334283580000000, -1.169864710000000, 0.019681950000000 ] - [ 0.207301160000000, 0.039306530000000, -1.133109990000000 ]- # 7 (O) - [ -2.022002400000000, 0.358196780000000, 0.285605300000000 ] - [ 0.334283580000000, -1.169864710000000, -0.019681950000000 ] - [ 0.207301160000000, -0.039306530000000, -1.133109990000000 ]- # 8 (O) - [ -2.022002400000000, -0.358196780000000, 0.285605300000000 ] - [ -0.334283580000000, -1.169864710000000, 0.019681950000000 ] - [ 0.207301160000000, 0.039306530000000, -1.133109990000000 ]- # 9 (O) - [ -1.060161920000000, 0.012309360000000, 0.035999870000000 ] - [ 0.033661110000000, -2.262862620000000, 0.047869120000000 ] - [ -0.015709320000000, 0.065108190000000, -1.013018070000000 ]- # 10 (O) - [ -1.060161920000000, -0.012309360000000, 0.035999870000000 ] - [ -0.033661110000000, -2.262862620000000, -0.047869120000000 ] - [ -0.015709320000000, -0.065108190000000, -1.013018070000000 ]- # 11 (O) - [ -1.060161920000000, 0.012309360000000, 0.035999870000000 ] - [ 0.033661110000000, -2.262862620000000, 0.047869120000000 ] - [ -0.015709320000000, 0.065108190000000, -1.013018070000000 ]- # 12 (O) - [ -1.060161920000000, -0.012309360000000, 0.035999870000000 ] - [ -0.033661110000000, -2.262862620000000, -0.047869120000000 ] - [ -0.015709320000000, -0.065108190000000, -1.013018070000000 ]- # 13 (O) - [ -1.550298860000000, 0.149915680000000, -0.465149800000000 ] - [ 0.120862050000000, -1.134633220000000, 0.205207300000000 ] - [ -0.568287930000000, 0.257183450000000, -1.643242620000000 ]- # 14 (O) - [ -1.550298860000000, -0.149915680000000, -0.465149800000000 ] - [ -0.120862050000000, -1.134633220000000, -0.205207300000000 ] - [ -0.568287930000000, -0.257183450000000, -1.643242620000001 ]- # 15 (O) - [ -1.550298860000000, 0.149915680000000, -0.465149800000000 ] - [ 0.120862050000000, -1.134633220000000, 0.205207300000000 ] - [ -0.568287930000000, 0.257183450000000, -1.643242620000001 ]- # 16 (O) - [ -1.550298860000000, -0.149915680000000, -0.465149800000000 ] - [ -0.120862050000000, -1.134633220000000, -0.205207300000000 ] - [ -0.568287930000000, -0.257183450000000, -1.643242620000001 ]- # 17 (O) - [ -1.155393890000000, 0.147803280000000, 0.349063690000000 ] - [ 0.121332830000000, -1.202237920000000, -0.572018520000000 ] - [ 0.254609520000000, -0.488099570000000, -2.006202530000000 ]- # 18 (O) - [ -1.155393890000000, -0.147803280000000, 0.349063690000000 ] - [ -0.121332830000000, -1.202237920000000, 0.572018520000000 ] - [ 0.254609520000000, 0.488099570000000, -2.006202530000001 ]- # 19 (O) - [ -1.155393890000000, 0.147803280000000, 0.349063690000000 ] - [ 0.121332830000000, -1.202237920000000, -0.572018520000000 ] - [ 0.254609520000000, -0.488099570000000, -2.006202530000001 ]- # 20 (O) - [ -1.155393890000000, -0.147803280000000, 0.349063690000000 ] - [ -0.121332830000000, -1.202237920000000, 0.572018520000000 ] - [ 0.254609520000000, 0.488099570000000, -2.006202530000001 ]- # 21 (S) - [ 3.281625690000000, -0.001235100000000, -0.149129980000000 ] - [ 0.012438570000000, 3.251254240000000, -0.170528000000000 ] - [ 0.080627530000000, -0.032511240000000, 3.325373110000001 ]- # 22 (S) - [ 3.281625690000000, 0.001235100000000, -0.149129980000000 ] - [ -0.012438570000000, 3.251254240000000, 0.170528000000000 ] - [ 0.080627530000000, 0.032511240000000, 3.325373110000001 ]- # 23 (S) - [ 3.281625690000000, -0.001235100000000, -0.149129980000000 ] - [ 0.012438570000000, 3.251254240000000, -0.170528000000000 ] - [ 0.080627530000000, -0.032511240000000, 3.325373110000001 ]- # 24 (S) - [ 3.281625690000000, 0.001235100000000, -0.149129980000000 ] - [ -0.012438570000000, 3.251254240000000, 0.170528000000000 ] - [ 0.080627530000000, 0.032511240000000, 3.325373110000001 ]- # 25 (Cs) - [ 1.333501510000000, 0.001876550000000, 0.020899850000000 ] - [ 0.001601590000000, 1.418257240000000, -0.013453820000000 ] - [ -0.042569360000000, -0.026526470000000, 1.309312930000000 ]- # 26 (Cs) - [ 1.333501510000000, -0.001876550000000, 0.020899850000000 ] - [ -0.001601590000000, 1.418257240000000, 0.013453820000000 ] - [ -0.042569360000000, 0.026526470000000, 1.309312930000000 ]- # 27 (Cs) - [ 1.333501510000000, 0.001876550000000, 0.020899850000000 ] - [ 0.001601590000000, 1.418257240000000, -0.013453820000000 ] - [ -0.042569360000000, -0.026526470000000, 1.309312930000000 ]- # 28 (Cs) - [ 1.333501510000000, -0.001876550000000, 0.020899850000000 ] - [ -0.001601590000000, 1.418257240000000, 0.013453820000000 ] - [ -0.042569360000000, 0.026526470000000, 1.309312930000000 ]dielectric_constant: - [ 2.436033500000000, 0.000000000000000, -0.006298420000000 ] - [ 0.000000000000000, 2.449759630000000, 0.000000000000000 ] - [ -0.006299360000000, 0.000000000000000, 2.439678480000000 ]displacements:- atom: 1 displacement: [ 0.0099999907319230, 0.0000000000000000, -0.0000136147513484 ] forces: - 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