# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e51d7c0d-cc3c-4893-834f-081731aa72fd/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 SmSeClO3 / Pnma (62) / materials id 554063](https://mdr.nims.go.jp/datasets/cccb6e66-3ec1-4f8e-951a-4fff9459420e) ## 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: - [ 7.228884420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.087532900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.951547110000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.607535970000000, 0.250000000000000, 0.539636820000000 ] mass: 150.360000 - symbol: Sm # 2 coordinates: [ 0.892464030000000, 0.750000000000000, 0.039636820000000 ] mass: 150.360000 - symbol: Sm # 3 coordinates: [ 0.392464030000000, 0.750000000000000, 0.460363180000000 ] mass: 150.360000 - symbol: Sm # 4 coordinates: [ 0.107535970000000, 0.250000000000000, 0.960363180000000 ] mass: 150.360000 - symbol: Se # 5 coordinates: [ 0.294154470000000, 0.750000000000000, 0.869110240000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.205845530000000, 0.250000000000000, 0.369110240000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.794154470000000, 0.750000000000000, 0.630889760000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.705845530000000, 0.250000000000000, 0.130889760000000 ] mass: 78.960000 - symbol: Cl # 9 coordinates: [ 0.048949280000000, 0.750000000000000, 0.322131690000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.451050720000000, 0.250000000000000, 0.822131690000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.951050720000000, 0.250000000000000, 0.677868310000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.548949280000000, 0.750000000000000, 0.177868310000000 ] mass: 35.453000 - symbol: O # 13 coordinates: [ 0.353968090000000, 0.425959720000000, 0.433915430000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.646031910000000, 0.574040280000000, 0.566084570000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.251665070000000, 0.250000000000000, 0.183900590000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.748334930000000, 0.750000000000000, 0.816099410000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.146031910000000, 0.574040280000000, 0.933915430000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.646031910000000, 0.925959720000000, 0.566084570000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.853968090000000, 0.074040280000000, 0.066084570000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.248334930000000, 0.750000000000000, 0.683900590000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.146031910000000, 0.925959720000000, 0.933915430000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.353968090000000, 0.074040280000000, 0.433915430000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.853968090000000, 0.425959720000000, 0.066084570000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.751665070000000, 0.250000000000000, 0.316099410000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.138333931198751, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.141092819477424, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.111712532784738 ] # c*unit_cell: lattice: - [ 7.228884420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.087532900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.951547110000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.607535970000000, 0.250000000000000, 0.539636820000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.892464030000000, 0.750000000000000, 0.039636820000000 ] mass: 150.360000 reduced_to: 2 - symbol: Sm # 3 coordinates: [ 0.392464030000000, 0.750000000000000, 0.460363180000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 4 coordinates: [ 0.107535970000000, 0.250000000000000, 0.960363180000000 ] mass: 150.360000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.294154470000000, 0.750000000000000, 0.869110240000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.205845530000000, 0.250000000000000, 0.369110240000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.794154470000000, 0.750000000000000, 0.630889760000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.705845530000000, 0.250000000000000, 0.130889760000000 ] mass: 78.960000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.048949280000000, 0.750000000000000, 0.322131690000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.451050720000000, 0.250000000000000, 0.822131690000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.951050720000000, 0.250000000000000, 0.677868310000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.548949280000000, 0.750000000000000, 0.177868310000000 ] mass: 35.453000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.353968090000000, 0.425959720000000, 0.433915430000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.646031910000000, 0.574040280000000, 0.566084570000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.251665070000000, 0.250000000000000, 0.183900590000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.748334930000000, 0.750000000000000, 0.816099410000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.146031910000000, 0.574040280000000, 0.933915430000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.646031910000000, 0.925959720000000, 0.566084570000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.853968090000000, 0.074040280000000, 0.066084570000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.248334930000000, 0.750000000000000, 0.683900590000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.146031910000000, 0.925959720000000, 0.933915430000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.353968090000000, 0.074040280000000, 0.433915430000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.853968090000000, 0.425959720000000, 0.066084570000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.751665070000000, 0.250000000000000, 0.316099410000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 14.457768840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.175065800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.951547110000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.303767985000000, 0.125000000000000, 0.539636820000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.803767985000000, 0.125000000000000, 0.539636820000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 3 coordinates: [ 0.303767985000000, 0.625000000000000, 0.539636820000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 4 coordinates: [ 0.803767985000000, 0.625000000000000, 0.539636820000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 5 coordinates: [ 0.446232015000000, 0.375000000000000, 0.039636820000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.946232015000000, 0.375000000000000, 0.039636820000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 7 coordinates: [ 0.446232015000000, 0.875000000000000, 0.039636820000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 8 coordinates: [ 0.946232015000000, 0.875000000000000, 0.039636820000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 9 coordinates: [ 0.196232015000000, 0.375000000000000, 0.460363180000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 10 coordinates: [ 0.696232015000000, 0.375000000000000, 0.460363180000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 11 coordinates: [ 0.196232015000000, 0.875000000000000, 0.460363180000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 12 coordinates: [ 0.696232015000000, 0.875000000000000, 0.460363180000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 13 coordinates: [ 0.053767985000000, 0.125000000000000, 0.960363180000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 14 coordinates: [ 0.553767985000000, 0.125000000000000, 0.960363180000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 15 coordinates: [ 0.053767985000000, 0.625000000000000, 0.960363180000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 16 coordinates: [ 0.553767985000000, 0.625000000000000, 0.960363180000000 ] mass: 150.360000 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.147077235000000, 0.375000000000000, 0.869110240000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.647077235000000, 0.375000000000000, 0.869110240000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.147077235000000, 0.875000000000000, 0.869110240000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.647077235000000, 0.875000000000000, 0.869110240000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.102922765000000, 0.125000000000000, 0.369110240000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.602922765000000, 0.125000000000000, 0.369110240000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.102922765000000, 0.625000000000000, 0.369110240000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.602922765000000, 0.625000000000000, 0.369110240000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.397077235000000, 0.375000000000000, 0.630889760000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.897077235000000, 0.375000000000000, 0.630889760000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.397077235000000, 0.875000000000000, 0.630889760000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.897077235000000, 0.875000000000000, 0.630889760000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.352922765000000, 0.125000000000000, 0.130889760000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.852922765000000, 0.125000000000000, 0.130889760000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.352922765000000, 0.625000000000000, 0.130889760000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.852922765000000, 0.625000000000000, 0.130889760000000 ] mass: 78.960000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.024474640000000, 0.375000000000000, 0.322131690000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.524474640000000, 0.375000000000000, 0.322131690000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.024474640000000, 0.875000000000000, 0.322131690000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.524474640000000, 0.875000000000000, 0.322131690000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.225525360000000, 0.125000000000000, 0.822131690000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.725525360000000, 0.125000000000000, 0.822131690000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.225525360000000, 0.625000000000000, 0.822131690000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.725525360000000, 0.625000000000000, 0.822131690000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.475525360000000, 0.125000000000000, 0.677868310000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.975525360000000, 0.125000000000000, 0.677868310000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.475525360000000, 0.625000000000000, 0.677868310000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.975525360000000, 0.625000000000000, 0.677868310000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.274474640000000, 0.375000000000000, 0.177868310000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.774474640000000, 0.375000000000000, 0.177868310000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.274474640000000, 0.875000000000000, 0.177868310000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.774474640000000, 0.875000000000000, 0.177868310000000 ] mass: 35.453000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.176984045000000, 0.212979860000000, 0.433915430000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.676984045000000, 0.212979860000000, 0.433915430000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.176984045000000, 0.712979860000000, 0.433915430000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.676984045000000, 0.712979860000000, 0.433915430000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.323015955000000, 0.287020140000000, 0.566084570000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.823015955000000, 0.287020140000000, 0.566084570000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.323015955000000, 0.787020140000000, 0.566084570000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.823015955000000, 0.787020140000000, 0.566084570000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.125832535000000, 0.125000000000000, 0.183900590000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.625832535000000, 0.125000000000000, 0.183900590000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.125832535000000, 0.625000000000000, 0.183900590000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.625832535000000, 0.625000000000000, 0.183900590000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.374167465000000, 0.375000000000000, 0.816099410000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.874167465000000, 0.375000000000000, 0.816099410000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.374167465000000, 0.875000000000000, 0.816099410000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.874167465000000, 0.875000000000000, 0.816099410000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.073015955000000, 0.287020140000000, 0.933915430000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.573015955000000, 0.287020140000000, 0.933915430000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.073015955000000, 0.787020140000000, 0.933915430000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.573015955000000, 0.787020140000000, 0.933915430000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.323015955000000, 0.462979860000000, 0.566084570000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.823015955000000, 0.462979860000000, 0.566084570000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.323015955000000, 0.962979860000000, 0.566084570000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.823015955000000, 0.962979860000000, 0.566084570000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.426984045000000, 0.037020140000000, 0.066084570000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.926984045000000, 0.037020140000000, 0.066084570000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.426984045000000, 0.537020140000000, 0.066084570000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.926984045000000, 0.537020140000000, 0.066084570000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.124167465000000, 0.375000000000000, 0.683900590000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.624167465000000, 0.375000000000000, 0.683900590000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.124167465000000, 0.875000000000000, 0.683900590000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.624167465000000, 0.875000000000000, 0.683900590000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.073015955000000, 0.462979860000000, 0.933915430000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.573015955000000, 0.462979860000000, 0.933915430000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.073015955000000, 0.962979860000000, 0.933915430000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.573015955000000, 0.962979860000000, 0.933915430000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.176984045000000, 0.037020140000000, 0.433915430000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.676984045000000, 0.037020140000000, 0.433915430000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.176984045000000, 0.537020140000000, 0.433915430000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.676984045000000, 0.537020140000000, 0.433915430000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.426984045000000, 0.212979860000000, 0.066084570000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.926984045000000, 0.212979860000000, 0.066084570000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.426984045000000, 0.712979860000000, 0.066084570000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.926984045000000, 0.712979860000000, 0.066084570000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.375832535000000, 0.125000000000000, 0.316099410000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.875832535000000, 0.125000000000000, 0.316099410000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.375832535000000, 0.625000000000000, 0.316099410000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.875832535000000, 0.625000000000000, 0.316099410000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Sm) - [ 3.867137850000000, 0.000000000000000, -0.243796090000000 ] - [ 0.000000000000000, 4.306336120000000, 0.000000000000000 ] - [ -0.031278990000000, 0.000000000000000, 4.546735190000000 ]- # 2 (Sm) - [ 3.867137850000000, 0.000000000000000, 0.243796090000000 ] - [ 0.000000000000000, 4.306336120000000, 0.000000000000000 ] - [ 0.031278990000000, 0.000000000000000, 4.546735190000000 ]- # 3 (Sm) - [ 3.867137850000000, 0.000000000000000, -0.243796090000000 ] - [ 0.000000000000000, 4.306336120000000, 0.000000000000000 ] - [ -0.031278990000000, 0.000000000000000, 4.546735190000000 ]- # 4 (Sm) - [ 3.867137850000000, 0.000000000000000, 0.243796090000000 ] - [ 0.000000000000000, 4.306336120000000, 0.000000000000000 ] - [ 0.031278990000000, 0.000000000000000, 4.546735190000000 ]- # 5 (Se) - [ 2.258279990000000, 0.000000000000000, -0.719015160000000 ] - [ 0.000000000000000, 3.017978130000000, 0.000000000000000 ] - [ -0.517722270000000, 0.000000000000000, 3.614168450000000 ]- # 6 (Se) - [ 2.258279990000000, 0.000000000000000, 0.719015160000000 ] - [ 0.000000000000000, 3.017978130000000, 0.000000000000000 ] - [ 0.517722270000000, 0.000000000000000, 3.614168450000000 ]- # 7 (Se) - [ 2.258279990000000, 0.000000000000000, 0.719015160000000 ] - [ 0.000000000000000, 3.017978130000000, 0.000000000000000 ] - [ 0.517722270000000, 0.000000000000000, 3.614168450000000 ]- # 8 (Se) - [ 2.258279990000000, 0.000000000000000, -0.719015160000000 ] - [ 0.000000000000000, 3.017978130000000, 0.000000000000000 ] - [ -0.517722270000000, 0.000000000000000, 3.614168450000000 ]- # 9 (Cl) - 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