# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0116322b-9414-465b-b657-2ba5c01c6287/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 Sr2LaCl7 / P2_1/m (11) / materials id 768633](https://mdr.nims.go.jp/datasets/aa4144ca-1b8d-4d6e-90f4-068c7c1e69b1) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.754069530000000, 0.000000000000000, -0.078961750000000 ] # a - [ 0.000000000000000, 10.339641040000000, 0.000000000000000 ] # b - [ -2.984342870000000, 0.000000000000000, 7.863043320000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.775591400000000, 0.975893870000000, 0.732177900000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.775591400000000, 0.524106130000000, 0.732177900000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.224408600000000, 0.475893870000000, 0.267822100000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.224408600000000, 0.024106130000000, 0.267822100000000 ] mass: 87.620000 - symbol: La # 5 coordinates: [ 0.272699820000000, 0.750000000000000, 0.717782240000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.727300180000000, 0.250000000000000, 0.282217760000000 ] mass: 138.905470 - symbol: Cl # 7 coordinates: [ 0.885854740000000, 0.750000000000000, 0.576212230000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.622999320000000, 0.003321870000000, 0.357483600000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.622999320000000, 0.496678130000000, 0.357483600000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.167539010000000, 0.923712560000000, 0.930249020000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.167539010000000, 0.576287440000000, 0.930249020000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.802275140000000, 0.250000000000000, 0.641552170000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.339578560000000, 0.250000000000000, 0.118432730000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.660421440000000, 0.750000000000000, 0.881567270000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.197724860000000, 0.750000000000000, 0.358447830000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.832460990000000, 0.423712560000000, 0.069750980000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.832460990000000, 0.076287440000000, 0.069750980000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.377000680000000, 0.503321870000000, 0.642516400000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.377000680000000, 0.996678130000000, 0.642516400000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.114145260000000, 0.250000000000000, 0.423787770000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.129464915559848, 0.000000000000000, 0.049137170169652 ] # a* - [ 0.000000000000000, 0.096715156370651, 0.000000000000000 ] # b* - [ 0.001300104282804, 0.000000000000000, 0.127670663392281 ] # c*unit_cell: lattice: - [ 7.754069530000000, 0.000000000000000, -0.078961750000000 ] # a - [ 0.000000000000000, 10.339641040000000, 0.000000000000000 ] # b - [ -2.984342870000000, 0.000000000000000, 7.863043320000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.775591400000000, 0.975893870000000, 0.732177900000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.775591400000000, 0.524106130000000, 0.732177900000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.224408600000000, 0.475893870000000, 0.267822100000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.224408600000000, 0.024106130000000, 0.267822100000000 ] mass: 87.620000 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.272699820000000, 0.750000000000000, 0.717782240000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.727300180000000, 0.250000000000000, 0.282217760000000 ] mass: 138.905470 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.885854740000000, 0.750000000000000, 0.576212230000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.622999320000000, 0.003321870000000, 0.357483600000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.622999320000000, 0.496678130000000, 0.357483600000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.167539010000000, 0.923712560000000, 0.930249020000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.167539010000000, 0.576287440000000, 0.930249020000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.802275140000000, 0.250000000000000, 0.641552170000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.339578560000000, 0.250000000000000, 0.118432730000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.660421440000000, 0.750000000000000, 0.881567270000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.197724860000000, 0.750000000000000, 0.358447830000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.832460990000000, 0.423712560000000, 0.069750980000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.832460990000000, 0.076287440000000, 0.069750980000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.377000680000000, 0.503321870000000, 0.642516400000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.377000680000000, 0.996678130000000, 0.642516400000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.114145260000000, 0.250000000000000, 0.423787770000000 ] mass: 35.453000 reduced_to: 20supercell: lattice: - [ 15.508139060000000, 0.000000000000000, -0.157923500000000 ] # a - [ 0.000000000000000, 10.339641040000000, 0.000000000000000 ] # b - [ -5.968685740000000, 0.000000000000000, 15.726086640000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.387795700000000, 0.975893870000000, 0.366088950000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.887795700000000, 0.975893870000000, 0.366088950000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.387795700000000, 0.975893870000000, 0.866088950000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.887795700000000, 0.975893870000000, 0.866088950000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.387795700000000, 0.524106130000000, 0.366088950000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.887795700000000, 0.524106130000000, 0.366088950000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.387795700000000, 0.524106130000000, 0.866088950000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.887795700000000, 0.524106130000000, 0.866088950000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.112204300000000, 0.475893870000000, 0.133911050000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.612204300000000, 0.475893870000000, 0.133911050000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.112204300000000, 0.475893870000000, 0.633911050000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.612204300000000, 0.475893870000000, 0.633911050000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.112204300000000, 0.024106130000000, 0.133911050000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.612204300000000, 0.024106130000000, 0.133911050000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.112204300000000, 0.024106130000000, 0.633911050000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.612204300000000, 0.024106130000000, 0.633911050000000 ] mass: 87.620000 reduced_to: 13 - symbol: La # 17 coordinates: [ 0.136349910000000, 0.750000000000000, 0.358891120000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 18 coordinates: [ 0.636349910000000, 0.750000000000000, 0.358891120000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 19 coordinates: [ 0.136349910000000, 0.750000000000000, 0.858891120000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 20 coordinates: [ 0.636349910000000, 0.750000000000000, 0.858891120000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 21 coordinates: [ 0.363650090000000, 0.250000000000000, 0.141108880000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 22 coordinates: [ 0.863650090000000, 0.250000000000000, 0.141108880000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 23 coordinates: [ 0.363650090000000, 0.250000000000000, 0.641108880000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 24 coordinates: [ 0.863650090000000, 0.250000000000000, 0.641108880000000 ] mass: 138.905470 reduced_to: 21 - symbol: Cl # 25 coordinates: [ 0.442927370000000, 0.750000000000000, 0.288106115000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.942927370000000, 0.750000000000000, 0.288106115000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.442927370000000, 0.750000000000000, 0.788106115000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.942927370000000, 0.750000000000000, 0.788106115000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.311499660000000, 0.003321870000000, 0.178741800000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.811499660000000, 0.003321870000000, 0.178741800000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.311499660000000, 0.003321870000000, 0.678741800000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 32 coordinates: [ 0.811499660000000, 0.003321870000000, 0.678741800000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.311499660000000, 0.496678130000000, 0.178741800000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.811499660000000, 0.496678130000000, 0.178741800000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.311499660000000, 0.496678130000000, 0.678741800000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.811499660000000, 0.496678130000000, 0.678741800000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.083769505000000, 0.923712560000000, 0.465124510000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.583769505000000, 0.923712560000000, 0.465124510000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.083769505000000, 0.923712560000000, 0.965124510000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.583769505000000, 0.923712560000000, 0.965124510000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.083769505000000, 0.576287440000000, 0.465124510000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.583769505000000, 0.576287440000000, 0.465124510000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.083769505000000, 0.576287440000000, 0.965124510000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.583769505000000, 0.576287440000000, 0.965124510000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.401137570000000, 0.250000000000000, 0.320776085000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.901137570000000, 0.250000000000000, 0.320776085000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.401137570000000, 0.250000000000000, 0.820776085000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.901137570000000, 0.250000000000000, 0.820776085000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.169789280000000, 0.250000000000000, 0.059216365000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.669789280000000, 0.250000000000000, 0.059216365000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.169789280000000, 0.250000000000000, 0.559216365000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.669789280000000, 0.250000000000000, 0.559216365000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.330210720000000, 0.750000000000000, 0.440783635000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.830210720000000, 0.750000000000000, 0.440783635000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.330210720000000, 0.750000000000000, 0.940783635000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.830210720000000, 0.750000000000000, 0.940783635000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.098862430000000, 0.750000000000000, 0.179223915000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.598862430000000, 0.750000000000000, 0.179223915000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.098862430000000, 0.750000000000000, 0.679223915000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.598862430000000, 0.750000000000000, 0.679223915000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.416230495000000, 0.423712560000000, 0.034875490000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.916230495000000, 0.423712560000000, 0.034875490000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.416230495000000, 0.423712560000000, 0.534875490000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.916230495000000, 0.423712560000000, 0.534875490000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.416230495000000, 0.076287440000000, 0.034875490000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.916230495000000, 0.076287440000000, 0.034875490000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.416230495000000, 0.076287440000000, 0.534875490000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.916230495000000, 0.076287440000000, 0.534875490000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.188500340000000, 0.503321870000000, 0.321258200000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.688500340000000, 0.503321870000000, 0.321258200000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.188500340000000, 0.503321870000000, 0.821258200000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.688500340000000, 0.503321870000000, 0.821258200000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.188500340000000, 0.996678130000000, 0.321258200000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.688500340000000, 0.996678130000000, 0.321258200000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.188500340000000, 0.996678130000000, 0.821258200000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.688500340000000, 0.996678130000000, 0.821258200000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.057072630000000, 0.250000000000000, 0.211893885000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.557072630000000, 0.250000000000000, 0.211893885000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.057072630000000, 0.250000000000000, 0.711893885000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.557072630000000, 0.250000000000000, 0.711893885000000 ] mass: 35.453000 reduced_to: 77born_effective_charge:- # 1 (Sr) - [ 2.365931240000000, -0.071547780000000, 0.012249660000000 ] - [ 0.009110770000000, 2.445722350000000, -0.123323230000000 ] - [ 0.142706820000000, -0.119194090000000, 2.449161140000000 ]- # 2 (Sr) - [ 2.365931240000000, 0.071547780000000, 0.012249660000000 ] - [ -0.009110770000000, 2.445722350000000, 0.123323230000000 ] - [ 0.142706820000000, 0.119194090000000, 2.449161140000000 ]- # 3 (Sr) - [ 2.365931240000000, 0.071547780000000, 0.012249660000000 ] - [ -0.009110770000000, 2.445722350000000, 0.123323230000000 ] - [ 0.142706820000000, 0.119194090000000, 2.449161140000000 ]- # 4 (Sr) - [ 2.365931240000000, -0.071547780000000, 0.012249660000000 ] - [ 0.009110770000000, 2.445722350000000, -0.123323230000000 ] - [ 0.142706820000000, -0.119194090000000, 2.449161140000000 ]- # 5 (La) - [ 4.215766970000000, 0.000000000000000, -0.336893350000000 ] - [ 0.000000000000000, 3.597342410000000, 0.000000000000000 ] - [ -0.600737100000000, 0.000000000000000, 3.210314730000000 ]- # 6 (La) - [ 4.215766970000000, 0.000000000000000, -0.336893350000000 ] - [ 0.000000000000000, 3.597342410000000, 0.000000000000000 ] - [ -0.600737100000000, 0.000000000000000, 3.210314730000000 ]- # 7 (Cl) - [ -1.752560700000000, 0.000000000000000, -0.099439510000000 ] - [ 0.000000000000000, -1.176123740000000, 0.000000000000000 ] - [ -0.143475840000000, 0.000000000000000, -0.692932210000000 ]- # 8 (Cl) - [ -1.210324780000000, -0.379352980000000, -0.032149030000000 ] - [ -0.395290750000000, -1.284279680000000, 0.334890030000000 ] - [ -0.030649700000000, 0.348513370000000, -1.065290180000000 ]- # 9 (Cl) - [ -1.210324780000000, 0.379352980000000, -0.032149030000000 ] - [ 0.395290750000000, -1.284279680000000, -0.334890030000000 ] - [ -0.030649700000000, -0.348513370000000, -1.065290180000000 ]- # 10 (Cl) - [ -1.231560200000000, 0.445210260000000, 0.206465800000000 ] - [ 0.466166420000000, -1.057049240000000, -0.580700210000000 ] - [ 0.272420080000000, -0.548306320000000, -1.542151650000000 ]- # 11 (Cl) - [ -1.231560200000000, -0.445210260000000, 0.206465800000000 ] - [ -0.466166420000000, -1.057049240000000, 0.580700210000000 ] - [ 0.272420080000000, 0.548306320000000, -1.542151650000000 ]- # 12 (Cl) - [ -0.612566140000000, 0.000000000000000, 0.248844190000000 ] - [ 0.000000000000000, -1.456124790000000, 0.000000000000000 ] - [ 0.211848140000000, 0.000000000000000, -1.486544160000000 ]- # 13 (Cl) - [ -1.698732640000000, 0.000000000000000, -0.185644190000000 ] - [ 0.000000000000000, -1.173880740000000, 0.000000000000000 ] - [ -0.236589610000000, 0.000000000000000, -0.714276970000000 ]- # 14 (Cl) - [ -1.698732640000000, 0.000000000000000, -0.185644190000000 ] - [ 0.000000000000000, -1.173880740000000, 0.000000000000000 ] - [ -0.236589610000000, 0.000000000000000, -0.714276970000000 ]- # 15 (Cl) - [ -0.612566140000000, 0.000000000000000, 0.248844190000000 ] - [ 0.000000000000000, -1.456124790000000, 0.000000000000000 ] - [ 0.211848140000000, 0.000000000000000, -1.486544160000000 ]- # 16 (Cl) - [ -1.231560200000000, -0.445210260000000, 0.206465800000000 ] - [ -0.466166420000000, -1.057049240000000, 0.580700210000000 ] - [ 0.272420080000000, 0.548306320000000, -1.542151650000000 ]- # 17 (Cl) - [ -1.231560200000000, 0.445210260000000, 0.206465800000000 ] - [ 0.466166420000000, -1.057049240000000, -0.580700210000000 ] - [ 0.272420080000000, -0.548306320000000, -1.542151650000000 ]- # 18 (Cl) - [ -1.210324780000000, 0.379352980000000, -0.032149030000000 ] - [ 0.395290750000000, -1.284279680000000, -0.334890030000000 ] - [ -0.030649700000000, -0.348513370000000, -1.065290180000000 ]- # 19 (Cl) - [ -1.210324780000000, -0.379352980000000, -0.032149030000000 ] - [ -0.395290750000000, -1.284279680000000, 0.334890030000000 ] - [ -0.030649700000000, 0.348513370000000, -1.065290180000000 ]- # 20 (Cl) - [ -1.752560700000001, 0.000000000000000, -0.099439510000000 ] - [ 0.000000000000000, -1.176123740000000, 0.000000000000000 ] - [ -0.143475840000000, 0.000000000000000, -0.692932210000000 ]dielectric_constant: - [ 2.942716740000000, 0.000000000000000, -0.061381460000000 ] - 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