# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5fb7e221-7794-452f-939a-577389b60b8b/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 CsSmSiS4 / P2_12_12_1 (19) / materials id 561635](https://mdr.nims.go.jp/datasets/c8fcbf51-c380-420f-9fbe-39a1c459b395) ## 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_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.368843100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.658075810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.593659230000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.517248180000000, 0.507583610000000, 0.967561190000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.982751820000000, 0.492416390000000, 0.467561190000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.482751820000000, 0.007583610000000, 0.532438810000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.017248180000000, 0.992416390000000, 0.032438810000000 ] mass: 132.905452 - symbol: Sm # 5 coordinates: [ 0.706679430000000, 0.518321860000000, 0.227926840000000 ] mass: 150.360000 - symbol: Sm # 6 coordinates: [ 0.206679430000000, 0.981678140000000, 0.772073160000000 ] mass: 150.360000 - symbol: Sm # 7 coordinates: [ 0.293320570000000, 0.018321860000000, 0.272073160000000 ] mass: 150.360000 - symbol: Sm # 8 coordinates: [ 0.793320570000000, 0.481678140000000, 0.727926840000000 ] mass: 150.360000 - symbol: Si # 9 coordinates: [ 0.289870770000000, 0.516352600000000, 0.666080560000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.789870770000000, 0.983647400000000, 0.333919440000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.210129230000000, 0.483647400000000, 0.166080560000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.710129230000000, 0.016352600000000, 0.833919440000000 ] mass: 28.085500 - symbol: S # 13 coordinates: [ 0.052931570000000, 0.987228820000000, 0.406010770000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.105713280000000, 0.250312960000000, 0.652892770000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.615308090000000, 0.068621350000000, 0.719732830000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.931935170000000, 0.249614480000000, 0.855670670000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.884691910000000, 0.931378650000000, 0.219732830000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.894286720000000, 0.750312960000000, 0.847107230000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.394286720000000, 0.749687040000000, 0.152892770000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.115308090000000, 0.431378650000000, 0.280267170000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.447068430000000, 0.012771180000000, 0.906010770000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.068064830000000, 0.749614480000000, 0.644329330000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.552931570000000, 0.512771180000000, 0.593989230000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.568064830000000, 0.750385520000000, 0.355670670000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.605713280000000, 0.249687040000000, 0.347107230000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.431935170000000, 0.250385520000000, 0.144329330000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.947068430000000, 0.487228820000000, 0.093989230000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.384691910000000, 0.568621350000000, 0.780267170000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.157014387746497, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.150193543680903, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.056838659140041 ] # c*unit_cell: lattice: - [ 6.368843100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.658075810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.593659230000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.517248180000000, 0.507583610000000, 0.967561190000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.982751820000000, 0.492416390000000, 0.467561190000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.482751820000000, 0.007583610000000, 0.532438810000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.017248180000000, 0.992416390000000, 0.032438810000000 ] mass: 132.905452 reduced_to: 4 - symbol: Sm # 5 coordinates: [ 0.706679430000000, 0.518321860000000, 0.227926840000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.206679430000000, 0.981678140000000, 0.772073160000000 ] mass: 150.360000 reduced_to: 6 - symbol: Sm # 7 coordinates: [ 0.293320570000000, 0.018321860000000, 0.272073160000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 8 coordinates: [ 0.793320570000000, 0.481678140000000, 0.727926840000000 ] mass: 150.360000 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.289870770000000, 0.516352600000000, 0.666080560000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.789870770000000, 0.983647400000000, 0.333919440000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.210129230000000, 0.483647400000000, 0.166080560000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.710129230000000, 0.016352600000000, 0.833919440000000 ] mass: 28.085500 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.052931570000000, 0.987228820000000, 0.406010770000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.105713280000000, 0.250312960000000, 0.652892770000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.615308090000000, 0.068621350000000, 0.719732830000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.931935170000000, 0.249614480000000, 0.855670670000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.884691910000000, 0.931378650000000, 0.219732830000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.894286720000000, 0.750312960000000, 0.847107230000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.394286720000000, 0.749687040000000, 0.152892770000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.115308090000000, 0.431378650000000, 0.280267170000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.447068430000000, 0.012771180000000, 0.906010770000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.068064830000000, 0.749614480000000, 0.644329330000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.552931570000000, 0.512771180000000, 0.593989230000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.568064830000000, 0.750385520000000, 0.355670670000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.605713280000000, 0.249687040000000, 0.347107230000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.431935170000000, 0.250385520000000, 0.144329330000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.947068430000000, 0.487228820000000, 0.093989230000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.384691910000000, 0.568621350000000, 0.780267170000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 12.737686200000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.316151619999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.593659230000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.258624090000000, 0.253791805000000, 0.967561190000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.758624090000000, 0.253791805000000, 0.967561190000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.258624090000000, 0.753791805000000, 0.967561190000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.758624090000000, 0.753791805000000, 0.967561190000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.491375910000000, 0.246208195000000, 0.467561190000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.991375910000000, 0.246208195000000, 0.467561190000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.491375910000000, 0.746208195000000, 0.467561190000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.991375910000000, 0.746208195000000, 0.467561190000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.241375910000000, 0.003791805000000, 0.532438810000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.741375910000000, 0.003791805000000, 0.532438810000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.241375910000000, 0.503791805000000, 0.532438810000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.741375910000000, 0.503791805000000, 0.532438810000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.008624090000000, 0.496208195000000, 0.032438810000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.508624090000000, 0.496208195000000, 0.032438810000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.008624090000000, 0.996208195000000, 0.032438810000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.508624090000000, 0.996208195000000, 0.032438810000000 ] mass: 132.905452 reduced_to: 13 - symbol: Sm # 17 coordinates: [ 0.353339715000000, 0.259160930000000, 0.227926840000000 ] mass: 150.360000 reduced_to: 17 - symbol: Sm # 18 coordinates: [ 0.853339715000000, 0.259160930000000, 0.227926840000000 ] mass: 150.360000 reduced_to: 17 - symbol: Sm # 19 coordinates: [ 0.353339715000000, 0.759160930000000, 0.227926840000000 ] mass: 150.360000 reduced_to: 17 - symbol: Sm # 20 coordinates: [ 0.853339715000000, 0.759160930000000, 0.227926840000000 ] mass: 150.360000 reduced_to: 17 - symbol: Sm # 21 coordinates: [ 0.103339715000000, 0.490839070000000, 0.772073160000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sm # 22 coordinates: [ 0.603339715000000, 0.490839070000000, 0.772073160000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sm # 23 coordinates: [ 0.103339715000000, 0.990839070000000, 0.772073160000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sm # 24 coordinates: [ 0.603339715000000, 0.990839070000000, 0.772073160000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sm # 25 coordinates: [ 0.146660285000000, 0.009160930000000, 0.272073160000000 ] mass: 150.360000 reduced_to: 25 - symbol: Sm # 26 coordinates: [ 0.646660285000000, 0.009160930000000, 0.272073160000000 ] mass: 150.360000 reduced_to: 25 - symbol: Sm # 27 coordinates: [ 0.146660285000000, 0.509160930000000, 0.272073160000000 ] mass: 150.360000 reduced_to: 25 - symbol: Sm # 28 coordinates: [ 0.646660285000000, 0.509160930000000, 0.272073160000000 ] mass: 150.360000 reduced_to: 25 - symbol: Sm # 29 coordinates: [ 0.396660285000000, 0.240839070000000, 0.727926840000000 ] mass: 150.360000 reduced_to: 29 - symbol: Sm # 30 coordinates: [ 0.896660285000000, 0.240839070000000, 0.727926840000000 ] mass: 150.360000 reduced_to: 29 - symbol: Sm # 31 coordinates: [ 0.396660285000000, 0.740839070000000, 0.727926840000000 ] mass: 150.360000 reduced_to: 29 - symbol: Sm # 32 coordinates: [ 0.896660285000000, 0.740839070000000, 0.727926840000000 ] mass: 150.360000 reduced_to: 29 - symbol: Si # 33 coordinates: [ 0.144935385000000, 0.258176300000000, 0.666080560000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.644935385000000, 0.258176300000000, 0.666080560000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.144935385000000, 0.758176300000000, 0.666080560000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.644935385000000, 0.758176300000000, 0.666080560000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.394935385000000, 0.491823700000000, 0.333919440000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.894935385000000, 0.491823700000000, 0.333919440000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.394935385000000, 0.991823700000000, 0.333919440000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 40 coordinates: [ 0.894935385000000, 0.991823700000000, 0.333919440000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 41 coordinates: [ 0.105064615000000, 0.241823700000000, 0.166080560000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.605064615000000, 0.241823700000000, 0.166080560000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.105064615000000, 0.741823700000000, 0.166080560000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 44 coordinates: [ 0.605064615000000, 0.741823700000000, 0.166080560000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 45 coordinates: [ 0.355064615000000, 0.008176300000000, 0.833919440000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.855064615000000, 0.008176300000000, 0.833919440000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 47 coordinates: [ 0.355064615000000, 0.508176300000000, 0.833919440000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 48 coordinates: [ 0.855064615000000, 0.508176300000000, 0.833919440000000 ] mass: 28.085500 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.026465785000000, 0.493614410000000, 0.406010770000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.526465785000000, 0.493614410000000, 0.406010770000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.026465785000000, 0.993614410000000, 0.406010770000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.526465785000000, 0.993614410000000, 0.406010770000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.052856640000000, 0.125156480000000, 0.652892770000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.552856640000000, 0.125156480000000, 0.652892770000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.052856640000000, 0.625156480000000, 0.652892770000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.552856640000000, 0.625156480000000, 0.652892770000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.307654045000000, 0.034310675000000, 0.719732830000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.807654045000000, 0.034310675000000, 0.719732830000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.307654045000000, 0.534310675000000, 0.719732830000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.807654045000000, 0.534310675000000, 0.719732830000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.465967585000000, 0.124807240000000, 0.855670670000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.965967585000000, 0.124807240000000, 0.855670670000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.465967585000000, 0.624807240000000, 0.855670670000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.965967585000000, 0.624807240000000, 0.855670670000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.442345955000000, 0.465689325000000, 0.219732830000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.942345955000000, 0.465689325000000, 0.219732830000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.442345955000000, 0.965689325000000, 0.219732830000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.942345955000000, 0.965689325000000, 0.219732830000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.447143360000000, 0.375156480000000, 0.847107230000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.947143360000000, 0.375156480000000, 0.847107230000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.447143360000000, 0.875156480000000, 0.847107230000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.947143360000000, 0.875156480000000, 0.847107230000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.197143360000000, 0.374843520000000, 0.152892770000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.697143360000000, 0.374843520000000, 0.152892770000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.197143360000000, 0.874843520000000, 0.152892770000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.697143360000000, 0.874843520000000, 0.152892770000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.057654045000000, 0.215689325000000, 0.280267170000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.557654045000000, 0.215689325000000, 0.280267170000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.057654045000000, 0.715689325000000, 0.280267170000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.557654045000000, 0.715689325000000, 0.280267170000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.223534215000000, 0.006385590000000, 0.906010770000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.723534215000000, 0.006385590000000, 0.906010770000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.223534215000000, 0.506385590000000, 0.906010770000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.723534215000000, 0.506385590000000, 0.906010770000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.034032415000000, 0.374807240000000, 0.644329330000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.534032415000000, 0.374807240000000, 0.644329330000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.034032415000000, 0.874807240000000, 0.644329330000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.534032415000000, 0.874807240000000, 0.644329330000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.276465785000000, 0.256385590000000, 0.593989230000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.776465785000000, 0.256385590000000, 0.593989230000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.276465785000000, 0.756385590000000, 0.593989230000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.776465785000000, 0.756385590000000, 0.593989230000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.284032415000000, 0.375192760000000, 0.355670670000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.784032415000000, 0.375192760000000, 0.355670670000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.284032415000000, 0.875192760000000, 0.355670670000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.784032415000000, 0.875192760000000, 0.355670670000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.302856640000000, 0.124843520000000, 0.347107230000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.802856640000000, 0.124843520000000, 0.347107230000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.302856640000000, 0.624843520000000, 0.347107230000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.802856640000000, 0.624843520000000, 0.347107230000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.215967585000000, 0.125192760000000, 0.144329330000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.715967585000000, 0.125192760000000, 0.144329330000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 103 coordinates: [ 0.215967585000000, 0.625192760000000, 0.144329330000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.715967585000000, 0.625192760000000, 0.144329330000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.473534215000000, 0.243614410000000, 0.093989230000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.973534215000000, 0.243614410000000, 0.093989230000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.473534215000000, 0.743614410000000, 0.093989230000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.973534215000000, 0.743614410000000, 0.093989230000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.192345955000000, 0.284310675000000, 0.780267170000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.692345955000000, 0.284310675000000, 0.780267170000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.192345955000000, 0.784310675000000, 0.780267170000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.692345955000000, 0.784310675000000, 0.780267170000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (Cs) - [ 1.169270850000000, 0.016656370000000, -0.031162390000000 ] - [ 0.007142530000000, 1.317151800000000, -0.038522870000000 ] - [ -0.035647270000000, -0.048976870000000, 1.955845050000000 ]- # 2 (Cs) - [ 1.169270850000000, 0.016656370000000, 0.031162390000000 ] - [ 0.007142530000000, 1.317151800000000, 0.038522870000000 ] - [ 0.035647270000000, 0.048976870000000, 1.955845050000000 ]- # 3 (Cs) - [ 1.169270850000000, -0.016656370000000, -0.031162390000000 ] - [ -0.007142530000000, 1.317151800000000, 0.038522870000000 ] - [ -0.035647270000000, 0.048976870000000, 1.955845050000000 ]- # 4 (Cs) - [ 1.169270850000000, -0.016656370000000, 0.031162390000000 ] - [ -0.007142530000000, 1.317151800000000, -0.038522870000000 ] - [ 0.035647270000000, -0.048976870000000, 1.955845050000000 ]- # 5 (Sm) - [ 4.344331400000000, -0.010247250000000, 0.141043290000000 ] - [ -0.084357740000000, 3.673493420000000, -0.040429830000000 ] - [ -0.092384230000000, 0.152041940000000, 2.134422100000000 ]- # 6 (Sm) - [ 4.344331400000000, 0.010247250000000, -0.141043290000000 ] - [ 0.084357740000000, 3.673493420000000, -0.040429830000000 ] - [ 0.092384230000000, 0.152041940000000, 2.134422100000000 ]- # 7 (Sm) - [ 4.344331400000000, 0.010247250000000, 0.141043290000000 ] - [ 0.084357740000000, 3.673493420000000, 0.040429830000000 ] - [ -0.092384230000000, -0.152041940000000, 2.134422100000000 ]- # 8 (Sm) - [ 4.344331400000000, -0.010247250000000, -0.141043290000000 ] - [ -0.084357740000000, 3.673493420000000, 0.040429830000000 ] - [ 0.092384230000000, -0.152041940000000, 2.134422100000000 ]- # 9 (Si) - [ 2.970845120000000, 0.092129150000000, 0.043275110000000 ] - [ 0.058162250000000, 2.459071260000000, 0.428298200000000 ] - [ -0.349379360000000, 0.050378320000000, 1.480950200000000 ]- # 10 (Si) - [ 2.970845120000000, -0.092129150000000, -0.043275110000000 ] - [ -0.058162250000000, 2.459071260000000, 0.428298200000000 ] - [ 0.349379360000000, 0.050378320000000, 1.480950200000000 ]- # 11 (Si) - [ 2.970845120000000, 0.092129150000000, -0.043275110000000 ] - [ 0.058162250000000, 2.459071260000000, -0.428298200000000 ] - [ 0.349379360000000, -0.050378320000000, 1.480950200000000 ]- # 12 (Si) - [ 2.970845120000000, -0.092129150000000, 0.043275110000000 ] - [ -0.058162250000000, 2.459071260000000, -0.428298200000000 ] - [ -0.349379360000000, -0.050378320000000, 1.480950200000000 ]- # 13 (S) - [ -2.370480080000000, -0.071967470000000, -0.164238530000000 ] - [ -0.094071850000000, -1.119906490000000, 0.019581190000000 ] - [ -0.312440710000000, 0.065618550000000, -1.766809150000000 ]- # 14 (S) - [ -1.943868510000000, -0.114558090000000, 0.196117380000000 ] - [ -0.091353310000000, -2.417480040000000, 0.242156610000000 ] - [ 0.123873760000000, 0.154669610000000, -1.165662020000000 ]- # 15 (S) - [ -2.265363340000000, -0.376083900000000, -0.219275830000000 ] - [ -0.366964780000000, -1.752385070000000, 0.387587530000000 ] - [ -0.117034160000000, 0.188079800000000, -1.382733520000000 ]- # 16 (S) - [ -1.904735440000000, -0.033299780000000, -0.029754480000000 ] - [ -0.012758120000000, -2.159944890000000, 0.178280150000000 ] - [ 0.036330860000000, 0.045291300000000, -1.256012650000000 ]- # 17 (S) - [ -2.265363340000000, -0.376083900000000, 0.219275830000000 ] - [ -0.366964780000000, -1.752385070000000, -0.387587530000000 ] - [ 0.117034160000000, -0.188079800000000, -1.382733520000000 ]- # 18 (S) - [ -1.943868510000000, 0.114558090000000, 0.196117380000000 ] - [ 0.091353310000000, -2.417480040000000, -0.242156610000000 ] - [ 0.123873760000000, -0.154669610000000, -1.165662020000000 ]- # 19 (S) - [ -1.943868510000000, -0.114558090000000, -0.196117380000000 ] - [ -0.091353310000000, -2.417480040000000, -0.242156610000000 ] - [ -0.123873760000000, -0.154669610000000, -1.165662020000000 ]- # 20 (S) - [ -2.265363340000000, 0.376083900000000, 0.219275830000000 ] - [ 0.366964780000000, -1.752385070000000, 0.387587530000000 ] - [ 0.117034160000000, 0.188079800000000, -1.382733520000000 ]- # 21 (S) - [ -2.370480080000000, -0.071967470000000, 0.164238530000000 ] - [ -0.094071850000000, -1.119906490000000, -0.019581190000000 ] - [ 0.312440710000000, -0.065618550000000, -1.766809150000000 ]- # 22 (S) - [ -1.904735440000000, 0.033299780000000, -0.029754480000000 ] - [ 0.012758120000000, -2.159944890000000, -0.178280150000000 ] - [ 0.036330860000000, -0.045291300000000, -1.256012650000000 ]- # 23 (S) - [ -2.370480080000000, 0.071967470000000, 0.164238530000000 ] - [ 0.094071850000000, -1.119906490000000, 0.019581190000000 ] - [ 0.312440710000000, 0.065618550000000, -1.766809150000000 ]- # 24 (S) - [ -1.904735440000000, -0.033299780000000, 0.029754480000000 ] - [ -0.012758120000000, -2.159944890000000, -0.178280150000000 ] - [ -0.036330860000000, -0.045291300000000, -1.256012650000000 ]- # 25 (S) - [ -1.943868510000000, 0.114558090000000, -0.196117380000000 ] - [ 0.091353310000000, -2.417480040000000, 0.242156610000000 ] - 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