# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/27893fd7-8fb5-42ce-8700-4ca4fe332755/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 NbSeCl3 / P2/c (13) / materials id 570270](https://mdr.nims.go.jp/datasets/320190e2-381f-446f-acd4-35fe2f2062a6) ## 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/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.315958120000000, 0.000000000000000, -0.076405040000000 ] # a - [ 0.000000000000000, 6.854432690000000, 0.000000000000000 ] # b - [ -1.806446650000000, 0.000000000000000, 11.849088300000000 ] # c points: - symbol: Nb # 1 coordinates: [ 0.073723600000000, 0.363667690000000, 0.646539760000000 ] mass: 92.906380 - symbol: Nb # 2 coordinates: [ 0.073723600000000, 0.636332310000000, 0.146539760000000 ] mass: 92.906380 - symbol: Nb # 3 coordinates: [ 0.926276400000000, 0.363667690000000, 0.853460240000000 ] mass: 92.906380 - symbol: Nb # 4 coordinates: [ 0.926276400000000, 0.636332310000000, 0.353460240000000 ] mass: 92.906380 - symbol: Se # 5 coordinates: [ 0.172779030000000, 0.088152410000000, 0.801798240000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.827220970000000, 0.088152410000000, 0.698201760000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.172779030000000, 0.911847590000000, 0.301798240000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.827220970000000, 0.911847590000000, 0.198201760000000 ] mass: 78.960000 - symbol: Cl # 9 coordinates: [ 0.634459250000000, 0.224942060000000, 0.926499330000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.634459250000000, 0.775057940000000, 0.426499330000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.244465480000000, 0.441797130000000, 0.305123250000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.153234360000000, 0.675851360000000, 0.542630930000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.244465480000000, 0.558202870000000, 0.805123250000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.365540750000000, 0.775057940000000, 0.073500670000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.846765640000000, 0.675851360000000, 0.957369070000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.755534520000000, 0.441797130000000, 0.194876750000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.846765640000000, 0.324148640000000, 0.457369070000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.755534520000000, 0.558202870000000, 0.694876750000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.365540750000000, 0.224942060000000, 0.573500670000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.153234360000000, 0.324148640000000, 0.042630930000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.158621645687412, 0.000000000000000, 0.024182581242939 ] # a* - [ 0.000000000000000, 0.145890994226103, 0.000000000000000 ] # b* - [ 0.001022820733272, 0.000000000000000, 0.084550612310583 ] # c*unit_cell: lattice: - [ 6.315958120000000, 0.000000000000000, -0.076405040000000 ] # a - [ 0.000000000000000, 6.854432690000000, 0.000000000000000 ] # b - [ -1.806446650000000, 0.000000000000000, 11.849088300000000 ] # c points: - symbol: Nb # 1 coordinates: [ 0.073723600000000, 0.363667690000000, 0.646539760000000 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 2 coordinates: [ 0.073723600000000, 0.636332310000000, 0.146539760000000 ] mass: 92.906380 reduced_to: 2 - symbol: Nb # 3 coordinates: [ 0.926276400000000, 0.363667690000000, 0.853460240000000 ] mass: 92.906380 reduced_to: 3 - symbol: Nb # 4 coordinates: [ 0.926276400000000, 0.636332310000000, 0.353460240000000 ] mass: 92.906380 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.172779030000000, 0.088152410000000, 0.801798240000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.827220970000000, 0.088152410000000, 0.698201760000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.172779030000000, 0.911847590000000, 0.301798240000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.827220970000000, 0.911847590000000, 0.198201760000000 ] mass: 78.960000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.634459250000000, 0.224942060000000, 0.926499330000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.634459250000000, 0.775057940000000, 0.426499330000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.244465480000000, 0.441797130000000, 0.305123250000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.153234360000000, 0.675851360000000, 0.542630930000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.244465480000000, 0.558202870000000, 0.805123250000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.365540750000000, 0.775057940000000, 0.073500670000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.846765640000000, 0.675851360000000, 0.957369070000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.755534520000000, 0.441797130000000, 0.194876750000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.846765640000000, 0.324148640000000, 0.457369070000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.755534520000000, 0.558202870000000, 0.694876750000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.365540750000000, 0.224942060000000, 0.573500670000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.153234360000000, 0.324148640000000, 0.042630930000000 ] mass: 35.453000 reduced_to: 20supercell: lattice: - [ 12.631916240000001, 0.000000000000000, -0.152810080000000 ] # a - [ 0.000000000000000, 13.708865380000001, 0.000000000000000 ] # b - [ -1.806446650000000, 0.000000000000000, 11.849088300000000 ] # c points: - symbol: Nb # 1 coordinates: [ 0.036861800000000, 0.181833845000000, 0.646539760000000 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 2 coordinates: [ 0.536861800000000, 0.181833845000000, 0.646539760000000 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 3 coordinates: [ 0.036861800000000, 0.681833845000000, 0.646539760000000 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 4 coordinates: [ 0.536861800000000, 0.681833845000000, 0.646539760000000 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 5 coordinates: [ 0.036861800000000, 0.318166155000000, 0.146539760000000 ] mass: 92.906380 reduced_to: 5 - symbol: Nb # 6 coordinates: [ 0.536861800000000, 0.318166155000000, 0.146539760000000 ] mass: 92.906380 reduced_to: 5 - symbol: Nb # 7 coordinates: [ 0.036861800000000, 0.818166155000000, 0.146539760000000 ] mass: 92.906380 reduced_to: 5 - symbol: Nb # 8 coordinates: [ 0.536861800000000, 0.818166155000000, 0.146539760000000 ] mass: 92.906380 reduced_to: 5 - symbol: Nb # 9 coordinates: [ 0.463138200000000, 0.181833845000000, 0.853460240000000 ] mass: 92.906380 reduced_to: 9 - symbol: Nb # 10 coordinates: [ 0.963138200000000, 0.181833845000000, 0.853460240000000 ] mass: 92.906380 reduced_to: 9 - symbol: Nb # 11 coordinates: [ 0.463138200000000, 0.681833845000000, 0.853460240000000 ] mass: 92.906380 reduced_to: 9 - symbol: Nb # 12 coordinates: [ 0.963138200000000, 0.681833845000000, 0.853460240000000 ] mass: 92.906380 reduced_to: 9 - symbol: Nb # 13 coordinates: [ 0.463138200000000, 0.318166155000000, 0.353460240000000 ] mass: 92.906380 reduced_to: 13 - symbol: Nb # 14 coordinates: [ 0.963138200000000, 0.318166155000000, 0.353460240000000 ] mass: 92.906380 reduced_to: 13 - symbol: Nb # 15 coordinates: [ 0.463138200000000, 0.818166155000000, 0.353460240000000 ] mass: 92.906380 reduced_to: 13 - symbol: Nb # 16 coordinates: [ 0.963138200000000, 0.818166155000000, 0.353460240000000 ] mass: 92.906380 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.086389515000000, 0.044076205000000, 0.801798240000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.586389515000000, 0.044076205000000, 0.801798240000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.086389515000000, 0.544076205000000, 0.801798240000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.586389515000000, 0.544076205000000, 0.801798240000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.413610485000000, 0.044076205000000, 0.698201760000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.913610485000000, 0.044076205000000, 0.698201760000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.413610485000000, 0.544076205000000, 0.698201760000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.913610485000000, 0.544076205000000, 0.698201760000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.086389515000000, 0.455923795000000, 0.301798240000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.586389515000000, 0.455923795000000, 0.301798240000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.086389515000000, 0.955923795000000, 0.301798240000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.586389515000000, 0.955923795000000, 0.301798240000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.413610485000000, 0.455923795000000, 0.198201760000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.913610485000000, 0.455923795000000, 0.198201760000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.413610485000000, 0.955923795000000, 0.198201760000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.913610485000000, 0.955923795000000, 0.198201760000000 ] mass: 78.960000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.317229625000000, 0.112471030000000, 0.926499330000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.817229625000000, 0.112471030000000, 0.926499330000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.317229625000000, 0.612471030000000, 0.926499330000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.817229625000000, 0.612471030000000, 0.926499330000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.317229625000000, 0.387528970000000, 0.426499330000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.817229625000000, 0.387528970000000, 0.426499330000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.317229625000000, 0.887528970000000, 0.426499330000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.817229625000000, 0.887528970000000, 0.426499330000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.122232740000000, 0.220898565000000, 0.305123250000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.622232740000000, 0.220898565000000, 0.305123250000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.122232740000000, 0.720898565000000, 0.305123250000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.622232740000000, 0.720898565000000, 0.305123250000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.076617180000000, 0.337925680000000, 0.542630930000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.576617180000000, 0.337925680000000, 0.542630930000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.076617180000000, 0.837925680000000, 0.542630930000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.576617180000000, 0.837925680000000, 0.542630930000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.122232740000000, 0.279101435000000, 0.805123250000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.622232740000000, 0.279101435000000, 0.805123250000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.122232740000000, 0.779101435000000, 0.805123250000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.622232740000000, 0.779101435000000, 0.805123250000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.182770375000000, 0.387528970000000, 0.073500670000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.682770375000000, 0.387528970000000, 0.073500670000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.182770375000000, 0.887528970000000, 0.073500670000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.682770375000000, 0.887528970000000, 0.073500670000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.423382820000000, 0.337925680000000, 0.957369070000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.923382820000000, 0.337925680000000, 0.957369070000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.423382820000000, 0.837925680000000, 0.957369070000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.923382820000000, 0.837925680000000, 0.957369070000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.377767260000000, 0.220898565000000, 0.194876750000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.877767260000000, 0.220898565000000, 0.194876750000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.377767260000000, 0.720898565000000, 0.194876750000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.877767260000000, 0.720898565000000, 0.194876750000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.423382820000000, 0.162074320000000, 0.457369070000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.923382820000000, 0.162074320000000, 0.457369070000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.423382820000000, 0.662074320000000, 0.457369070000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.923382820000000, 0.662074320000000, 0.457369070000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.377767260000000, 0.279101435000000, 0.694876750000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.877767260000000, 0.279101435000000, 0.694876750000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.377767260000000, 0.779101435000000, 0.694876750000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.877767260000000, 0.779101435000000, 0.694876750000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.182770375000000, 0.112471030000000, 0.573500670000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.682770375000000, 0.112471030000000, 0.573500670000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.182770375000000, 0.612471030000000, 0.573500670000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.682770375000000, 0.612471030000000, 0.573500670000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.076617180000000, 0.162074320000000, 0.042630930000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.576617180000000, 0.162074320000000, 0.042630930000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.076617180000000, 0.662074320000000, 0.042630930000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.576617180000000, 0.662074320000000, 0.042630930000000 ] mass: 35.453000 reduced_to: 77born_effective_charge:- # 1 (Nb) - [ 2.628026410000000, -0.152261310000000, -0.985424670000000 ] - [ -0.191163010000000, 1.688261610000000, -0.148260790000000 ] - [ -0.765590030000000, -0.248771750000000, 3.847757040000000 ]- # 2 (Nb) - [ 2.628026410000000, 0.152261310000000, -0.985424670000000 ] - [ 0.191163010000000, 1.688261610000000, 0.148260790000000 ] - [ -0.765590030000000, 0.248771750000000, 3.847757040000000 ]- # 3 (Nb) - [ 2.628026410000000, 0.152261310000000, -0.985424670000000 ] - [ 0.191163010000000, 1.688261610000000, 0.148260790000000 ] - [ -0.765590030000000, 0.248771750000000, 3.847757040000000 ]- # 4 (Nb) - [ 2.628026410000000, -0.152261310000000, -0.985424670000000 ] - [ -0.191163010000000, 1.688261610000000, -0.148260790000000 ] - [ -0.765590030000000, -0.248771750000000, 3.847757040000000 ]- # 5 (Se) - [ 0.774469780000000, 0.052751640000000, 0.510563420000000 ] - [ 0.520277610000000, 0.049588790000000, 0.264916450000000 ] - [ 0.220405780000000, 0.165857410000000, -0.178251760000000 ]- # 6 (Se) - [ 0.774469780000000, -0.052751640000000, 0.510563420000000 ] - [ -0.520277610000000, 0.049588790000000, -0.264916450000000 ] - [ 0.220405780000000, -0.165857410000000, -0.178251760000000 ]- # 7 (Se) - [ 0.774469780000000, -0.052751640000000, 0.510563420000000 ] - [ -0.520277610000000, 0.049588790000000, -0.264916450000000 ] - [ 0.220405780000000, -0.165857410000000, -0.178251760000000 ]- # 8 (Se) - [ 0.774469780000000, 0.052751640000000, 0.510563420000000 ] - [ 0.520277610000000, 0.049588790000000, 0.264916450000000 ] - [ 0.220405780000000, 0.165857410000000, -0.178251760000000 ]- # 9 (Cl) - [ -2.348559840000000, -0.697713620000000, 0.527475650000000 ] - [ -0.426190600000000, -0.489572080000000, 0.263767510000000 ] - [ 0.565552920000000, 0.321729230000000, -0.773141930000000 ]- # 10 (Cl) - [ -2.348559840000000, 0.697713620000000, 0.527475650000000 ] - [ 0.426190600000000, -0.489572080000000, -0.263767510000000 ] - [ 0.565552920000000, -0.321729230000000, -0.773141930000000 ]- # 11 (Cl) - [ -0.767434890000000, 0.456207950000000, -0.059517740000000 ] - [ 0.329270890000000, -0.583941690000000, 0.216810480000000 ] - [ 0.137597650000000, 0.096108580000000, -0.781250940000000 ]- # 12 (Cl) - [ -0.286501470000000, -0.153524300000000, 0.006903340000000 ] - [ -0.141987140000000, -0.664336630000000, 0.438870280000000 ] - [ -0.157966330000000, 0.788734700000000, -2.115112420000000 ]- # 13 (Cl) - [ -0.767434890000000, -0.456207950000000, -0.059517740000000 ] - [ -0.329270890000000, -0.583941690000000, -0.216810480000000 ] - [ 0.137597650000000, -0.096108580000000, -0.781250940000000 ]- # 14 (Cl) - [ -2.348559840000000, -0.697713620000000, 0.527475650000000 ] - [ -0.426190600000000, -0.489572080000000, 0.263767510000000 ] - [ 0.565552920000000, 0.321729230000000, -0.773141930000000 ]- # 15 (Cl) - [ -0.286501470000000, 0.153524300000000, 0.006903340000000 ] - [ 0.141987140000000, -0.664336630000000, -0.438870280000000 ] - [ -0.157966330000000, -0.788734700000000, -2.115112420000000 ]- # 16 (Cl) - [ -0.767434890000000, -0.456207950000000, -0.059517740000000 ] - 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