# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9ec02951-f878-4afa-af60-ed8240c593be/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 / Pnma (62) / materials id 6597](https://mdr.nims.go.jp/datasets/0ac72a4a-e992-46dd-b2b0-b5f018711cbd) ## 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: - [ 8.596479550000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.433702750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.546645679999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.178111370000000, 0.250000000000000, 0.416062830000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.821888630000000, 0.750000000000000, 0.583937170000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.678111370000000, 0.250000000000000, 0.083937170000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.321888630000000, 0.750000000000000, 0.916062830000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.226903310000000, 0.250000000000000, 0.223111260000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.773096690000000, 0.750000000000000, 0.776888740000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.726903310000000, 0.250000000000000, 0.276888740000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.273096690000000, 0.750000000000000, 0.723111260000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.042043150000000, 0.750000000000000, 0.578035910000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.957956850000000, 0.250000000000000, 0.421964090000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.542043150000000, 0.750000000000000, 0.921964090000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.457956850000000, 0.250000000000000, 0.078035910000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.272988420000000, 0.972290570000000, 0.503851460000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.727011580000000, 0.472290570000000, 0.496148540000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.772988420000000, 0.527709430000000, 0.996148540000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.227011580000000, 0.027709430000000, 0.003851460000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.727011580000000, 0.027709430000000, 0.496148540000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.272988420000000, 0.527709430000000, 0.503851460000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.227011580000000, 0.472290570000000, 0.003851460000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.772988420000000, 0.972290570000000, 0.996148540000000 ] mass: 15.999400 - symbol: S # 21 coordinates: [ 0.286328410000000, 0.250000000000000, 0.077610450000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.713671590000000, 0.750000000000000, 0.922389550000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.786328410000000, 0.250000000000000, 0.422389550000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.213671590000000, 0.750000000000000, 0.577610450000000 ] mass: 32.065000 - symbol: Cs # 25 coordinates: [ 0.505536260000000, 0.750000000000000, 0.283609170000000 ] mass: 132.905452 - symbol: Cs # 26 coordinates: [ 0.494463740000000, 0.250000000000000, 0.716390830000000 ] mass: 132.905452 - symbol: Cs # 27 coordinates: [ 0.005536260000000, 0.750000000000000, 0.216390830000000 ] mass: 132.905452 - symbol: Cs # 28 coordinates: [ 0.994463740000000, 0.250000000000000, 0.783609170000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.116326688638490, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.184036566961636, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.104748833623833 ] # c*unit_cell: lattice: - [ 8.596479550000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.433702750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.546645679999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.178111370000000, 0.250000000000000, 0.416062830000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.821888630000000, 0.750000000000000, 0.583937170000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.678111370000000, 0.250000000000000, 0.083937170000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.321888630000000, 0.750000000000000, 0.916062830000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.226903310000000, 0.250000000000000, 0.223111260000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.773096690000000, 0.750000000000000, 0.776888740000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.726903310000000, 0.250000000000000, 0.276888740000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.273096690000000, 0.750000000000000, 0.723111260000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.042043150000000, 0.750000000000000, 0.578035910000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.957956850000000, 0.250000000000000, 0.421964090000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.542043150000000, 0.750000000000000, 0.921964090000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.457956850000000, 0.250000000000000, 0.078035910000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.272988420000000, 0.972290570000000, 0.503851460000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.727011580000000, 0.472290570000000, 0.496148540000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.772988420000000, 0.527709430000000, 0.996148540000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.227011580000000, 0.027709430000000, 0.003851460000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.727011580000000, 0.027709430000000, 0.496148540000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.272988420000000, 0.527709430000000, 0.503851460000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.227011580000000, 0.472290570000000, 0.003851460000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.772988420000000, 0.972290570000000, 0.996148540000000 ] mass: 15.999400 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.286328410000000, 0.250000000000000, 0.077610450000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.713671590000000, 0.750000000000000, 0.922389550000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.786328410000000, 0.250000000000000, 0.422389550000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.213671590000000, 0.750000000000000, 0.577610450000000 ] mass: 32.065000 reduced_to: 24 - symbol: Cs # 25 coordinates: [ 0.505536260000000, 0.750000000000000, 0.283609170000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.494463740000000, 0.250000000000000, 0.716390830000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 27 coordinates: [ 0.005536260000000, 0.750000000000000, 0.216390830000000 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 28 coordinates: [ 0.994463740000000, 0.250000000000000, 0.783609170000000 ] mass: 132.905452 reduced_to: 28supercell: lattice: - [ 17.192959099999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.867405500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.546645679999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.089055685000000, 0.125000000000000, 0.416062830000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.589055685000000, 0.125000000000000, 0.416062830000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.089055685000000, 0.625000000000000, 0.416062830000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.589055685000000, 0.625000000000000, 0.416062830000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.410944315000000, 0.375000000000000, 0.583937170000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.910944315000000, 0.375000000000000, 0.583937170000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.410944315000000, 0.875000000000000, 0.583937170000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.910944315000000, 0.875000000000000, 0.583937170000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.339055685000000, 0.125000000000000, 0.083937170000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.839055685000000, 0.125000000000000, 0.083937170000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.339055685000000, 0.625000000000000, 0.083937170000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.839055685000000, 0.625000000000000, 0.083937170000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.160944315000000, 0.375000000000000, 0.916062830000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.660944315000000, 0.375000000000000, 0.916062830000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.160944315000000, 0.875000000000000, 0.916062830000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.660944315000000, 0.875000000000000, 0.916062830000000 ] mass: 6.941000 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.113451655000000, 0.125000000000000, 0.223111260000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.613451655000000, 0.125000000000000, 0.223111260000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.113451655000000, 0.625000000000000, 0.223111260000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.613451655000000, 0.625000000000000, 0.223111260000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.386548345000000, 0.375000000000000, 0.776888740000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.886548345000000, 0.375000000000000, 0.776888740000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.386548345000000, 0.875000000000000, 0.776888740000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.886548345000000, 0.875000000000000, 0.776888740000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.363451655000000, 0.125000000000000, 0.276888740000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.863451655000000, 0.125000000000000, 0.276888740000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.363451655000000, 0.625000000000000, 0.276888740000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.863451655000000, 0.625000000000000, 0.276888740000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.136548345000000, 0.375000000000000, 0.723111260000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.636548345000000, 0.375000000000000, 0.723111260000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.136548345000000, 0.875000000000000, 0.723111260000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.636548345000000, 0.875000000000000, 0.723111260000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.021021575000000, 0.375000000000000, 0.578035910000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.521021575000000, 0.375000000000000, 0.578035910000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.021021575000000, 0.875000000000000, 0.578035910000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.521021575000000, 0.875000000000000, 0.578035910000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.478978425000000, 0.125000000000000, 0.421964090000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.978978425000000, 0.125000000000000, 0.421964090000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.478978425000000, 0.625000000000000, 0.421964090000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.978978425000000, 0.625000000000000, 0.421964090000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.271021575000000, 0.375000000000000, 0.921964090000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.771021575000000, 0.375000000000000, 0.921964090000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.271021575000000, 0.875000000000000, 0.921964090000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.771021575000000, 0.875000000000000, 0.921964090000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.228978425000000, 0.125000000000000, 0.078035910000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.728978425000000, 0.125000000000000, 0.078035910000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.228978425000000, 0.625000000000000, 0.078035910000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.728978425000000, 0.625000000000000, 0.078035910000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.136494210000000, 0.486145285000000, 0.503851460000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.636494210000000, 0.486145285000000, 0.503851460000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.136494210000000, 0.986145285000000, 0.503851460000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.636494210000000, 0.986145285000000, 0.503851460000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.363505790000000, 0.236145285000000, 0.496148540000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.863505790000000, 0.236145285000000, 0.496148540000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.363505790000000, 0.736145285000000, 0.496148540000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.863505790000000, 0.736145285000000, 0.496148540000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.386494210000000, 0.263854715000000, 0.996148540000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.886494210000000, 0.263854715000000, 0.996148540000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.386494210000000, 0.763854715000000, 0.996148540000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.886494210000000, 0.763854715000000, 0.996148540000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.113505790000000, 0.013854715000000, 0.003851460000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.613505790000000, 0.013854715000000, 0.003851460000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.113505790000000, 0.513854715000000, 0.003851460000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.613505790000000, 0.513854715000000, 0.003851460000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.363505790000000, 0.013854715000000, 0.496148540000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.863505790000000, 0.013854715000000, 0.496148540000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.363505790000000, 0.513854715000000, 0.496148540000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.863505790000000, 0.513854715000000, 0.496148540000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.136494210000000, 0.263854715000000, 0.503851460000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.636494210000000, 0.263854715000000, 0.503851460000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.136494210000000, 0.763854715000000, 0.503851460000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.636494210000000, 0.763854715000000, 0.503851460000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.113505790000000, 0.236145285000000, 0.003851460000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.613505790000000, 0.236145285000000, 0.003851460000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.113505790000000, 0.736145285000000, 0.003851460000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.613505790000000, 0.736145285000000, 0.003851460000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.386494210000000, 0.486145285000000, 0.996148540000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.886494210000000, 0.486145285000000, 0.996148540000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.386494210000000, 0.986145285000000, 0.996148540000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.886494210000000, 0.986145285000000, 0.996148540000000 ] mass: 15.999400 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.143164205000000, 0.125000000000000, 0.077610450000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.643164205000000, 0.125000000000000, 0.077610450000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.143164205000000, 0.625000000000000, 0.077610450000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.643164205000000, 0.625000000000000, 0.077610450000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.356835795000000, 0.375000000000000, 0.922389550000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.856835795000000, 0.375000000000000, 0.922389550000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.356835795000000, 0.875000000000000, 0.922389550000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.856835795000000, 0.875000000000000, 0.922389550000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.393164205000000, 0.125000000000000, 0.422389550000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.893164205000000, 0.125000000000000, 0.422389550000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.393164205000000, 0.625000000000000, 0.422389550000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.893164205000000, 0.625000000000000, 0.422389550000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.106835795000000, 0.375000000000000, 0.577610450000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.606835795000000, 0.375000000000000, 0.577610450000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.106835795000000, 0.875000000000000, 0.577610450000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.606835795000000, 0.875000000000000, 0.577610450000000 ] mass: 32.065000 reduced_to: 93 - symbol: Cs # 97 coordinates: [ 0.252768130000000, 0.375000000000000, 0.283609170000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.752768130000000, 0.375000000000000, 0.283609170000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.252768130000000, 0.875000000000000, 0.283609170000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.752768130000000, 0.875000000000000, 0.283609170000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.247231870000000, 0.125000000000000, 0.716390830000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 102 coordinates: [ 0.747231870000000, 0.125000000000000, 0.716390830000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 103 coordinates: [ 0.247231870000000, 0.625000000000000, 0.716390830000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 104 coordinates: [ 0.747231870000000, 0.625000000000000, 0.716390830000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 105 coordinates: [ 0.002768130000000, 0.375000000000000, 0.216390830000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 106 coordinates: [ 0.502768130000000, 0.375000000000000, 0.216390830000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 107 coordinates: [ 0.002768130000000, 0.875000000000000, 0.216390830000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 108 coordinates: [ 0.502768130000000, 0.875000000000000, 0.216390830000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 109 coordinates: [ 0.497231870000000, 0.125000000000000, 0.783609170000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.997231870000000, 0.125000000000000, 0.783609170000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 111 coordinates: [ 0.497231870000000, 0.625000000000000, 0.783609170000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 112 coordinates: [ 0.997231870000000, 0.625000000000000, 0.783609170000000 ] mass: 132.905452 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 1.109915260000000, 0.000000000000000, -0.080369040000000 ] - [ 0.000000000000000, 1.172810490000000, 0.000000000000000 ] - [ 0.038158600000000, 0.000000000000000, 1.207896540000000 ]- # 2 (Li) - [ 1.109915260000000, 0.000000000000000, -0.080369040000000 ] - [ 0.000000000000000, 1.172810490000000, 0.000000000000000 ] - [ 0.038158600000000, 0.000000000000000, 1.207896540000000 ]- # 3 (Li) - [ 1.109915260000000, 0.000000000000000, 0.080369040000000 ] - [ 0.000000000000000, 1.172810490000000, 0.000000000000000 ] - [ -0.038158600000000, 0.000000000000000, 1.207896540000000 ]- # 4 (Li) - [ 1.109915260000000, 0.000000000000000, 0.080369040000000 ] - [ 0.000000000000000, 1.172810490000000, 0.000000000000000 ] - [ -0.038158600000000, 0.000000000000000, 1.207896540000000 ]- # 5 (O) - 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