# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e5382352-076c-492b-bb63-495e711a844e/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 SrPSe3 / P2_1/c (14) / materials id 7198](https://mdr.nims.go.jp/datasets/007b81b0-6351-4a19-88e1-a045da90690f) ## 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: - [ 6.965317780000000, 0.000000000000000, -0.003104740000000 ] # a - [ 0.000000000000000, 7.700086850000000, 0.000000000000000 ] # b - [ -6.660126840000000, 0.000000000000000, 9.695822410000000 ] # c points: - symbol: P # 1 coordinates: [ 0.121305230000000, 0.108396860000000, 0.064123160000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.878694770000000, 0.608396860000000, 0.435876840000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.878694770000000, 0.891603140000000, 0.935876840000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.121305230000000, 0.391603140000000, 0.564123160000000 ] mass: 30.973762 - symbol: Se # 5 coordinates: [ 0.368789740000000, 0.500880540000000, 0.769906860000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.631210260000000, 0.000880540000000, 0.730093140000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.631210260000000, 0.499119460000000, 0.230093140000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.368789740000000, 0.999119460000000, 0.269906860000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.279375410000000, 0.293618890000000, 0.458290110000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.720624590000000, 0.793618890000000, 0.041709890000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.720624590000000, 0.706381110000000, 0.541709890000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.279375410000000, 0.206381110000000, 0.958290110000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.883022590000000, 0.194042550000000, 0.551882980000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.116977410000000, 0.694042550000000, 0.948117020000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.116977410000000, 0.805957450000000, 0.448117020000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.883022590000000, 0.305957450000000, 0.051882980000000 ] mass: 78.960000 - symbol: Sr # 17 coordinates: [ 0.783705720000000, 0.106132290000000, 0.247922290000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.216294280000000, 0.606132290000000, 0.252077710000000 ] mass: 87.620000 - symbol: Sr # 19 coordinates: [ 0.216294280000000, 0.893867710000000, 0.752077710000000 ] mass: 87.620000 - symbol: Sr # 20 coordinates: [ 0.783705720000000, 0.393867710000000, 0.747922290000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.143612439393349, 0.000000000000000, 0.098648368515396 ] # a* - [ 0.000000000000000, 0.129868665052784, 0.000000000000000 ] # b* - [ 0.000045986742148, 0.000000000000000, 0.103168791180001 ] # c*unit_cell: lattice: - [ 6.965317780000000, 0.000000000000000, -0.003104740000000 ] # a - [ 0.000000000000000, 7.700086850000000, 0.000000000000000 ] # b - [ -6.660126840000000, 0.000000000000000, 9.695822410000000 ] # c points: - symbol: P # 1 coordinates: [ 0.121305230000000, 0.108396860000000, 0.064123160000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.878694770000000, 0.608396860000000, 0.435876840000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.878694770000000, 0.891603140000000, 0.935876840000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.121305230000000, 0.391603140000000, 0.564123160000000 ] mass: 30.973762 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.368789740000000, 0.500880540000000, 0.769906860000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.631210260000000, 0.000880540000000, 0.730093140000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.631210260000000, 0.499119460000000, 0.230093140000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.368789740000000, 0.999119460000000, 0.269906860000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.279375410000000, 0.293618890000000, 0.458290110000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.720624590000000, 0.793618890000000, 0.041709890000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.720624590000000, 0.706381110000000, 0.541709890000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.279375410000000, 0.206381110000000, 0.958290110000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.883022590000000, 0.194042550000000, 0.551882980000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.116977410000000, 0.694042550000000, 0.948117020000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.116977410000000, 0.805957450000000, 0.448117020000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.883022590000000, 0.305957450000000, 0.051882980000000 ] mass: 78.960000 reduced_to: 16 - symbol: Sr # 17 coordinates: [ 0.783705720000000, 0.106132290000000, 0.247922290000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.216294280000000, 0.606132290000000, 0.252077710000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.216294280000000, 0.893867710000000, 0.752077710000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.783705720000000, 0.393867710000000, 0.747922290000000 ] mass: 87.620000 reduced_to: 20supercell: lattice: - [ 13.930635560000001, 0.000000000000000, -0.006209480000000 ] # a - [ 0.000000000000000, 15.400173700000000, 0.000000000000000 ] # b - [ -6.660126840000000, 0.000000000000000, 9.695822410000000 ] # c points: - symbol: P # 1 coordinates: [ 0.060652615000000, 0.054198430000000, 0.064123160000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.560652615000000, 0.054198430000000, 0.064123160000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.060652615000000, 0.554198430000000, 0.064123160000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.560652615000000, 0.554198430000000, 0.064123160000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.439347385000000, 0.304198430000000, 0.435876840000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.939347385000000, 0.304198430000000, 0.435876840000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.439347385000000, 0.804198430000000, 0.435876840000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.939347385000000, 0.804198430000000, 0.435876840000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.439347385000000, 0.445801570000000, 0.935876840000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.939347385000000, 0.445801570000000, 0.935876840000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.439347385000000, 0.945801570000000, 0.935876840000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.939347385000000, 0.945801570000000, 0.935876840000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.060652615000000, 0.195801570000000, 0.564123160000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.560652615000000, 0.195801570000000, 0.564123160000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.060652615000000, 0.695801570000000, 0.564123160000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.560652615000000, 0.695801570000000, 0.564123160000000 ] mass: 30.973762 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.184394870000000, 0.250440270000000, 0.769906860000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.684394870000000, 0.250440270000000, 0.769906860000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.184394870000000, 0.750440270000000, 0.769906860000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.684394870000000, 0.750440270000000, 0.769906860000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.315605130000000, 0.000440270000000, 0.730093140000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.815605130000000, 0.000440270000000, 0.730093140000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.315605130000000, 0.500440270000000, 0.730093140000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.815605130000000, 0.500440270000000, 0.730093140000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.315605130000000, 0.249559730000000, 0.230093140000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.815605130000000, 0.249559730000000, 0.230093140000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.315605130000000, 0.749559730000000, 0.230093140000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.815605130000000, 0.749559730000000, 0.230093140000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.184394870000000, 0.499559730000000, 0.269906860000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.684394870000000, 0.499559730000000, 0.269906860000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.184394870000000, 0.999559730000000, 0.269906860000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.684394870000000, 0.999559730000000, 0.269906860000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.139687705000000, 0.146809445000000, 0.458290110000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.639687705000000, 0.146809445000000, 0.458290110000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.139687705000000, 0.646809445000000, 0.458290110000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.639687705000000, 0.646809445000000, 0.458290110000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.360312295000000, 0.396809445000000, 0.041709890000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.860312295000000, 0.396809445000000, 0.041709890000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.360312295000000, 0.896809445000000, 0.041709890000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.860312295000000, 0.896809445000000, 0.041709890000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.360312295000000, 0.353190555000000, 0.541709890000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.860312295000000, 0.353190555000000, 0.541709890000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.360312295000000, 0.853190555000000, 0.541709890000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.860312295000000, 0.853190555000000, 0.541709890000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.139687705000000, 0.103190555000000, 0.958290110000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.639687705000000, 0.103190555000000, 0.958290110000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.139687705000000, 0.603190555000000, 0.958290110000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.639687705000000, 0.603190555000000, 0.958290110000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.441511295000000, 0.097021275000000, 0.551882980000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.941511295000000, 0.097021275000000, 0.551882980000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.441511295000000, 0.597021275000000, 0.551882980000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.941511295000000, 0.597021275000000, 0.551882980000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.058488705000000, 0.347021275000000, 0.948117020000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.558488705000000, 0.347021275000000, 0.948117020000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.058488705000000, 0.847021275000000, 0.948117020000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.558488705000000, 0.847021275000000, 0.948117020000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.058488705000000, 0.402978725000000, 0.448117020000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.558488705000000, 0.402978725000000, 0.448117020000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.058488705000000, 0.902978725000000, 0.448117020000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.558488705000000, 0.902978725000000, 0.448117020000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.441511295000000, 0.152978725000000, 0.051882980000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.941511295000000, 0.152978725000000, 0.051882980000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.441511295000000, 0.652978725000000, 0.051882980000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.941511295000000, 0.652978725000000, 0.051882980000000 ] mass: 78.960000 reduced_to: 61 - symbol: Sr # 65 coordinates: [ 0.391852860000000, 0.053066145000000, 0.247922290000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 66 coordinates: [ 0.891852860000000, 0.053066145000000, 0.247922290000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 67 coordinates: [ 0.391852860000000, 0.553066145000000, 0.247922290000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 68 coordinates: [ 0.891852860000000, 0.553066145000000, 0.247922290000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 69 coordinates: [ 0.108147140000000, 0.303066145000000, 0.252077710000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 70 coordinates: [ 0.608147140000000, 0.303066145000000, 0.252077710000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 71 coordinates: [ 0.108147140000000, 0.803066145000000, 0.252077710000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 72 coordinates: [ 0.608147140000000, 0.803066145000000, 0.252077710000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 73 coordinates: [ 0.108147140000000, 0.446933855000000, 0.752077710000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 74 coordinates: [ 0.608147140000000, 0.446933855000000, 0.752077710000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 75 coordinates: [ 0.108147140000000, 0.946933855000000, 0.752077710000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 76 coordinates: [ 0.608147140000000, 0.946933855000000, 0.752077710000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 77 coordinates: [ 0.391852860000000, 0.196933855000000, 0.747922290000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 78 coordinates: [ 0.891852860000000, 0.196933855000000, 0.747922290000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 79 coordinates: [ 0.391852860000000, 0.696933855000000, 0.747922290000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 80 coordinates: [ 0.891852860000000, 0.696933855000000, 0.747922290000000 ] mass: 87.620000 reduced_to: 77born_effective_charge:- # 1 (P) - [ 1.875110060000000, -0.303244380000000, -0.361972940000000 ] - [ -0.236740430000000, 1.557622130000000, -0.320115450000000 ] - [ 0.107905850000000, -0.339462640000000, 1.737500010000000 ]- # 2 (P) - [ 1.875110060000000, 0.303244380000000, -0.361972940000000 ] - [ 0.236740430000000, 1.557622130000000, 0.320115450000000 ] - [ 0.107905850000000, 0.339462640000000, 1.737500010000000 ]- # 3 (P) - [ 1.875110060000000, -0.303244380000000, -0.361972940000000 ] - [ -0.236740430000000, 1.557622130000000, -0.320115450000000 ] - [ 0.107905850000000, -0.339462640000000, 1.737500010000000 ]- # 4 (P) - [ 1.875110060000000, 0.303244380000000, -0.361972940000000 ] - [ 0.236740430000000, 1.557622130000000, 0.320115450000000 ] - [ 0.107905850000000, 0.339462640000000, 1.737500010000000 ]- # 5 (Se) - [ -1.435209500000000, 0.049426680000000, 0.116897210000000 ] - [ 0.122821990000000, -1.166953850000000, 0.089097020000000 ] - [ -0.102482630000000, -0.280522000000000, -1.812005460000000 ]- # 6 (Se) - [ -1.435209500000000, -0.049426680000000, 0.116897210000000 ] - [ -0.122821990000000, -1.166953850000000, -0.089097020000000 ] - [ -0.102482630000000, 0.280522000000000, -1.812005460000000 ]- # 7 (Se) - [ -1.435209500000000, 0.049426680000000, 0.116897210000000 ] - [ 0.122821990000000, -1.166953850000000, 0.089097020000000 ] - [ -0.102482630000000, -0.280522000000000, -1.812005460000000 ]- # 8 (Se) - [ -1.435209500000000, -0.049426680000000, 0.116897210000000 ] - [ -0.122821990000000, -1.166953850000000, -0.089097020000000 ] - [ -0.102482630000000, 0.280522000000000, -1.812005460000000 ]- # 9 (Se) - [ -1.647301390000000, -0.096213860000000, 0.076573320000000 ] - [ 0.038733110000000, -1.186532190000000, 0.172934420000000 ] - [ -0.125543490000000, 0.461145120000000, -1.364920060000000 ]- # 10 (Se) - [ -1.647301390000000, 0.096213860000000, 0.076573320000000 ] - [ -0.038733110000000, -1.186532190000000, -0.172934420000000 ] - [ -0.125543490000000, -0.461145120000000, -1.364920060000000 ]- # 11 (Se) - [ -1.647301390000000, -0.096213860000000, 0.076573320000000 ] - [ 0.038733110000000, -1.186532190000000, 0.172934420000000 ] - [ -0.125543490000000, 0.461145120000000, -1.364920060000000 ]- # 12 (Se) - [ -1.647301390000000, 0.096213860000000, 0.076573320000000 ] - [ -0.038733110000000, -1.186532190000000, -0.172934420000000 ] - [ -0.125543490000000, -0.461145120000000, -1.364920060000000 ]- # 13 (Se) - [ -1.386950590000000, -0.441946200000000, 0.276270860000000 ] - [ -0.317729410000000, -1.675460920000000, 0.106209910000000 ] - [ 0.076556820000000, 0.029716970000000, -1.080098040000000 ]- # 14 (Se) - [ -1.386950590000000, 0.441946200000000, 0.276270860000000 ] - [ 0.317729410000000, -1.675460920000000, -0.106209910000000 ] - [ 0.076556820000000, -0.029716970000000, -1.080098040000000 ]- # 15 (Se) - [ -1.386950590000000, -0.441946200000000, 0.276270860000000 ] - [ -0.317729410000000, -1.675460920000000, 0.106209910000000 ] - [ 0.076556820000000, 0.029716970000000, -1.080098040000000 ]- # 16 (Se) - [ -1.386950590000000, 0.441946200000000, 0.276270860000000 ] - [ 0.317729410000000, -1.675460920000000, -0.106209910000000 ] - [ 0.076556820000000, -0.029716970000000, -1.080098040000000 ]- # 17 (Sr) - [ 2.594351430000000, -0.019732560000000, -0.107768450000000 ] - [ -0.299177840000000, 2.471324840000000, 0.140933300000000 ] - [ 0.043563430000000, 0.467341040000000, 2.519523550000000 ]- # 18 (Sr) - [ 2.594351430000000, 0.019732560000000, -0.107768450000000 ] - [ 0.299177840000000, 2.471324840000000, -0.140933300000000 ] - [ 0.043563430000000, -0.467341040000000, 2.519523550000000 ]- # 19 (Sr) - [ 2.594351430000000, -0.019732560000000, -0.107768450000000 ] - [ -0.299177840000000, 2.471324840000000, 0.140933300000000 ] - [ 0.043563430000000, 0.467341040000000, 2.519523550000000 ]- # 20 (Sr) - [ 2.594351430000000, 0.019732560000000, -0.107768450000000 ] - [ 0.299177840000000, 2.471324840000000, -0.140933300000000 ] - [ 0.043563430000000, -0.467341040000000, 2.519523550000000 ]dielectric_constant: - [ 6.962409360000000, 0.000000000000000, -0.056713390000000 ] - 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