# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/448e5d96-b995-4446-94e9-9aeea8ea4af0/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 Na3YCl6 / P2_1/c (14) / materials id 31362](https://mdr.nims.go.jp/datasets/205baa3e-d89c-4dfb-afac-42565d978da5) ## 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/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.767867210000000, 0.000000000000000, 0.028384250000000 ] # a - [ 0.000000000000000, 7.243569720000000, 0.000000000000000 ] # b - [ -6.607946270000000, 0.000000000000000, 10.040534859999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.708345180000000, 0.082171880000000, 0.738785930000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.291654820000000, 0.582171880000000, 0.761214070000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.291654820000000, 0.917828120000000, 0.261214070000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.708345180000000, 0.417828120000000, 0.238785930000000 ] mass: 22.989769 - symbol: Cl # 7 coordinates: [ 0.904163200000000, 0.065967510000000, 0.260243210000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.746950190000000, 0.697098280000000, 0.417769720000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.253049810000000, 0.197098280000000, 0.082230280000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.253049810000000, 0.302901720000000, 0.582230280000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.380561470000000, 0.680798990000000, 0.065136640000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.619438530000000, 0.180798990000000, 0.434863360000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.619438530000000, 0.319201010000000, 0.934863360000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.380561470000000, 0.819201010000000, 0.565136640000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.095836800000000, 0.934032490000000, 0.739756790000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.904163200000000, 0.434032490000000, 0.760243210000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.746950190000000, 0.802901720000000, 0.917769720000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.095836800000000, 0.565967510000000, 0.239756790000000 ] mass: 35.453000 - symbol: Y # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 - symbol: Y # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reciprocal_lattice: # without 2pi - [ 0.147350324748447, 0.000000000000000, 0.096975215203305 ] # a* - [ 0.000000000000000, 0.138053478968930, 0.000000000000000 ] # b* - [ -0.000416554348305, 0.000000000000000, 0.099322142211841 ] # c*unit_cell: lattice: - [ 6.767867210000000, 0.000000000000000, 0.028384250000000 ] # a - [ 0.000000000000000, 7.243569720000000, 0.000000000000000 ] # b - [ -6.607946270000000, 0.000000000000000, 10.040534859999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.708345180000000, 0.082171880000000, 0.738785930000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.291654820000000, 0.582171880000000, 0.761214070000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.291654820000000, 0.917828120000000, 0.261214070000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.708345180000000, 0.417828120000000, 0.238785930000000 ] mass: 22.989769 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.904163200000000, 0.065967510000000, 0.260243210000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.746950190000000, 0.697098280000000, 0.417769720000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.253049810000000, 0.197098280000000, 0.082230280000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.253049810000000, 0.302901720000000, 0.582230280000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.380561470000000, 0.680798990000000, 0.065136640000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.619438530000000, 0.180798990000000, 0.434863360000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.619438530000000, 0.319201010000000, 0.934863360000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.380561470000000, 0.819201010000000, 0.565136640000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.095836800000000, 0.934032490000000, 0.739756790000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.904163200000000, 0.434032490000000, 0.760243210000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.746950190000000, 0.802901720000000, 0.917769720000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.095836800000000, 0.565967510000000, 0.239756790000000 ] mass: 35.453000 reduced_to: 18 - symbol: Y # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 20supercell: lattice: - [ 13.535734420000001, 0.000000000000000, 0.056768500000000 ] # a - [ 0.000000000000000, 14.487139440000000, 0.000000000000000 ] # b - [ -6.607946270000000, 0.000000000000000, 10.040534859999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.354172590000000, 0.041085940000000, 0.738785930000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.854172590000000, 0.041085940000000, 0.738785930000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.354172590000000, 0.541085940000000, 0.738785930000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.854172590000000, 0.541085940000000, 0.738785930000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.145827410000000, 0.291085940000000, 0.761214070000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.645827410000000, 0.291085940000000, 0.761214070000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.145827410000000, 0.791085940000000, 0.761214070000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.645827410000000, 0.791085940000000, 0.761214070000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.145827410000000, 0.458914060000000, 0.261214070000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.645827410000000, 0.458914060000000, 0.261214070000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.145827410000000, 0.958914060000000, 0.261214070000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.645827410000000, 0.958914060000000, 0.261214070000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.354172590000000, 0.208914060000000, 0.238785930000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.854172590000000, 0.208914060000000, 0.238785930000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.354172590000000, 0.708914060000000, 0.238785930000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.854172590000000, 0.708914060000000, 0.238785930000000 ] mass: 22.989769 reduced_to: 21 - symbol: Cl # 25 coordinates: [ 0.452081600000000, 0.032983755000000, 0.260243210000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.952081600000000, 0.032983755000000, 0.260243210000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.452081600000000, 0.532983755000000, 0.260243210000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.952081600000000, 0.532983755000000, 0.260243210000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.373475095000000, 0.348549140000000, 0.417769720000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.873475095000000, 0.348549140000000, 0.417769720000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.373475095000000, 0.848549140000000, 0.417769720000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 32 coordinates: [ 0.873475095000000, 0.848549140000000, 0.417769720000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.126524905000000, 0.098549140000000, 0.082230280000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.626524905000000, 0.098549140000000, 0.082230280000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.126524905000000, 0.598549140000000, 0.082230280000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.626524905000000, 0.598549140000000, 0.082230280000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.126524905000000, 0.151450860000000, 0.582230280000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.626524905000000, 0.151450860000000, 0.582230280000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.126524905000000, 0.651450860000000, 0.582230280000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.626524905000000, 0.651450860000000, 0.582230280000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.190280735000000, 0.340399495000000, 0.065136640000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.690280735000000, 0.340399495000000, 0.065136640000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.190280735000000, 0.840399495000000, 0.065136640000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.690280735000000, 0.840399495000000, 0.065136640000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.309719265000000, 0.090399495000000, 0.434863360000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.809719265000000, 0.090399495000000, 0.434863360000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.309719265000000, 0.590399495000000, 0.434863360000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.809719265000000, 0.590399495000000, 0.434863360000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.309719265000000, 0.159600505000000, 0.934863360000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.809719265000000, 0.159600505000000, 0.934863360000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.309719265000000, 0.659600505000000, 0.934863360000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.809719265000000, 0.659600505000000, 0.934863360000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.190280735000000, 0.409600505000000, 0.565136640000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.690280735000000, 0.409600505000000, 0.565136640000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.190280735000000, 0.909600505000000, 0.565136640000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.690280735000000, 0.909600505000000, 0.565136640000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.047918400000000, 0.467016245000000, 0.739756790000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.547918400000000, 0.467016245000000, 0.739756790000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.047918400000000, 0.967016245000000, 0.739756790000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.547918400000000, 0.967016245000000, 0.739756790000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.452081600000000, 0.217016245000000, 0.760243210000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.952081600000000, 0.217016245000000, 0.760243210000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.452081600000000, 0.717016245000000, 0.760243210000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.952081600000000, 0.717016245000000, 0.760243210000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.373475095000000, 0.401450860000000, 0.917769720000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.873475095000000, 0.401450860000000, 0.917769720000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.373475095000000, 0.901450860000000, 0.917769720000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.873475095000000, 0.901450860000000, 0.917769720000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.047918400000000, 0.282983755000000, 0.239756790000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.547918400000000, 0.282983755000000, 0.239756790000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.047918400000000, 0.782983755000000, 0.239756790000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.547918400000000, 0.782983755000000, 0.239756790000000 ] mass: 35.453000 reduced_to: 69 - symbol: Y # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 77 - symbol: Y # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 77 - symbol: Y # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 77 - symbol: Y # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 77born_effective_charge:- # 1 (Na) - [ 1.167122540000000, -0.087237360000000, -0.110354250000000 ] - [ 0.079706790000000, 1.240800130000000, -0.026050600000000 ] - [ 0.101095010000000, -0.076296190000000, 1.185885340000000 ]- # 2 (Na) - [ 1.167122540000000, 0.087237360000000, -0.110354250000000 ] - [ -0.079706790000000, 1.240800130000000, 0.026050600000000 ] - [ 0.101095010000000, 0.076296190000000, 1.185885340000000 ]- # 3 (Na) - [ 1.176367440000000, 0.007624030000000, 0.053731590000000 ] - [ 0.051747210000000, 1.203674100000000, 0.017660020000000 ] - [ -0.016078290000000, 0.096006190000000, 1.160396430000000 ]- # 4 (Na) - [ 1.176367440000000, -0.007624030000000, 0.053731590000000 ] - [ -0.051747210000000, 1.203674100000000, -0.017660020000000 ] - [ -0.016078290000000, -0.096006190000000, 1.160396430000000 ]- # 5 (Na) - [ 1.176367440000000, 0.007624030000000, 0.053731590000000 ] - [ 0.051747210000000, 1.203674100000000, 0.017660020000000 ] - [ -0.016078290000000, 0.096006190000000, 1.160396430000000 ]- # 6 (Na) - [ 1.176367440000000, -0.007624030000000, 0.053731590000000 ] - [ -0.051747210000000, 1.203674100000000, -0.017660020000000 ] - [ -0.016078290000000, -0.096006190000000, 1.160396430000000 ]- # 7 (Cl) - [ -0.980470060000000, 0.026456390000000, 0.261357170000000 ] - [ 0.057015590000000, -0.829336420000000, 0.192322960000000 ] - [ 0.266353090000000, 0.162697220000000, -1.646523480000000 ]- # 8 (Cl) - [ -1.062929060000000, -0.381797120000000, -0.168156580000000 ] - [ -0.382241330000000, -1.559876810000000, -0.306895000000000 ] - [ -0.172516740000000, -0.312589490000000, -0.922923580000000 ]- # 9 (Cl) - [ -1.062929060000000, 0.381797120000000, -0.168156580000000 ] - [ 0.382241330000000, -1.559876810000000, 0.306895000000000 ] - [ -0.172516740000000, 0.312589490000000, -0.922923580000000 ]- # 10 (Cl) - [ -1.062929060000000, -0.381797120000000, -0.168156580000000 ] - [ -0.382241330000000, -1.559876810000000, -0.306895000000000 ] - [ -0.172516740000000, -0.312589490000000, -0.922923580000000 ]- # 11 (Cl) - [ -1.454651830000000, -0.393973450000000, -0.154663890000000 ] - [ -0.414294040000000, -1.130449660000000, -0.119065730000000 ] - [ -0.154840680000000, -0.073119510000000, -0.889212620000000 ]- # 12 (Cl) - [ -1.454651830000000, 0.393973450000000, -0.154663890000000 ] - [ 0.414294040000000, -1.130449660000000, 0.119065730000000 ] - [ -0.154840680000000, 0.073119510000000, -0.889212620000000 ]- # 13 (Cl) - [ -1.454651830000000, -0.393973450000000, -0.154663890000000 ] - [ -0.414294040000000, -1.130449660000000, -0.119065730000000 ] - [ -0.154840680000000, -0.073119510000000, -0.889212620000000 ]- # 14 (Cl) - [ -1.454651830000000, 0.393973450000000, -0.154663890000000 ] - [ 0.414294040000000, -1.130449660000000, 0.119065730000000 ] - [ -0.154840680000000, 0.073119510000000, -0.889212620000000 ]- # 15 (Cl) - [ -0.980470060000000, 0.026456390000000, 0.261357170000000 ] - [ 0.057015590000000, -0.829336420000000, 0.192322960000000 ] - [ 0.266353090000000, 0.162697220000000, -1.646523480000000 ]- # 16 (Cl) - [ -0.980470060000000, -0.026456390000000, 0.261357170000000 ] - [ -0.057015590000000, -0.829336420000000, -0.192322960000000 ] - [ 0.266353090000000, -0.162697220000000, -1.646523480000000 ]- # 17 (Cl) - [ -1.062929060000000, 0.381797120000000, -0.168156580000000 ] - [ 0.382241330000000, -1.559876810000000, 0.306895000000000 ] - [ -0.172516740000000, 0.312589490000000, -0.922923580000000 ]- # 18 (Cl) - [ -0.980470060000000, -0.026456390000000, 0.261357170000000 ] - [ -0.057015590000000, -0.829336420000000, -0.192322960000000 ] - [ 0.266353090000000, -0.162697220000000, -1.646523480000000 ]- # 19 (Y) - [ 3.476244490000000, 0.099922240000000, 0.125817670000000 ] - [ -0.001664400000000, 3.391177440000000, -0.069067030000000 ] - [ 0.053070210000000, 0.055471910000000, 3.410641170000000 ]- # 20 (Y) - [ 3.476244490000000, -0.099922240000000, 0.125817670000000 ] - [ 0.001664400000000, 3.391177440000000, 0.069067030000000 ] - [ 0.053070210000000, -0.055471910000000, 3.410641170000000 ]dielectric_constant: - [ 2.831189860000000, 0.000000000000000, 0.017880020000000 ] - 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