# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/60e79b08-5c06-49d0-94b5-071a92c1ada2/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 CsSnI3 / Pnma (62) / materials id 568570](https://mdr.nims.go.jp/datasets/9c4f74eb-9299-4626-a2cf-4d0995af8c2c) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.820611449999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.247545210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.299633190000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.921738310000000, 0.250000000000000, 0.971166640000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.421738310000000, 0.250000000000000, 0.528833360000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.078261690000000, 0.750000000000000, 0.028833360000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.578261690000000, 0.750000000000000, 0.471166640000000 ] mass: 132.905452 - symbol: Sn # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: I # 9 coordinates: [ 0.696939250000000, 0.035204620000000, 0.690921790000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.303060750000000, 0.535204620000000, 0.309078210000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.696939250000000, 0.464795380000000, 0.690921790000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.303060750000000, 0.964795380000000, 0.309078210000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.500058580000000, 0.750000000000000, 0.929461840000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.196939250000000, 0.464795380000000, 0.809078210000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.999941420000000, 0.250000000000000, 0.429461840000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.803060750000000, 0.535204620000000, 0.190921790000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.803060750000000, 0.964795380000000, 0.190921790000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.499941420000000, 0.250000000000000, 0.070538160000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.000058580000000, 0.750000000000000, 0.570538160000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.196939250000000, 0.035204620000000, 0.809078210000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.113370825329802, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.081649014790614, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.120487252521578 ] # c*unit_cell: lattice: - [ 8.820611449999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.247545210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.299633190000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.921738310000000, 0.250000000000000, 0.971166640000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.421738310000000, 0.250000000000000, 0.528833360000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.078261690000000, 0.750000000000000, 0.028833360000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.578261690000000, 0.750000000000000, 0.471166640000000 ] mass: 132.905452 reduced_to: 4 - symbol: Sn # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 6 - symbol: Sn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.696939250000000, 0.035204620000000, 0.690921790000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.303060750000000, 0.535204620000000, 0.309078210000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.696939250000000, 0.464795380000000, 0.690921790000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.303060750000000, 0.964795380000000, 0.309078210000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.500058580000000, 0.750000000000000, 0.929461840000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.196939250000000, 0.464795380000000, 0.809078210000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.999941420000000, 0.250000000000000, 0.429461840000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.803060750000000, 0.535204620000000, 0.190921790000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.803060750000000, 0.964795380000000, 0.190921790000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.499941420000000, 0.250000000000000, 0.070538160000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.000058580000000, 0.750000000000000, 0.570538160000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.196939250000000, 0.035204620000000, 0.809078210000000 ] mass: 126.904470 reduced_to: 20supercell: lattice: - [ 17.641222899999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.247545210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.599266380000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.460869155000000, 0.250000000000000, 0.485583320000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.960869155000000, 0.250000000000000, 0.485583320000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.460869155000000, 0.250000000000000, 0.985583320000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.960869155000000, 0.250000000000000, 0.985583320000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.210869155000000, 0.250000000000000, 0.264416680000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.710869155000000, 0.250000000000000, 0.264416680000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.210869155000000, 0.250000000000000, 0.764416680000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.710869155000000, 0.250000000000000, 0.764416680000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.039130845000000, 0.750000000000000, 0.014416680000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.539130845000000, 0.750000000000000, 0.014416680000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.039130845000000, 0.750000000000000, 0.514416680000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.539130845000000, 0.750000000000000, 0.514416680000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.289130845000000, 0.750000000000000, 0.235583320000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.789130845000000, 0.750000000000000, 0.235583320000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.289130845000000, 0.750000000000000, 0.735583320000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.789130845000000, 0.750000000000000, 0.735583320000000 ] mass: 132.905452 reduced_to: 13 - symbol: Sn # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 19 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 29 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 30 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.348469625000000, 0.035204620000000, 0.345460895000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.848469625000000, 0.035204620000000, 0.345460895000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.348469625000000, 0.035204620000000, 0.845460895000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.848469625000000, 0.035204620000000, 0.845460895000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.151530375000000, 0.535204620000000, 0.154539105000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.651530375000000, 0.535204620000000, 0.154539105000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.151530375000000, 0.535204620000000, 0.654539105000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.651530375000000, 0.535204620000000, 0.654539105000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.348469625000000, 0.464795380000000, 0.345460895000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.848469625000000, 0.464795380000000, 0.345460895000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.348469625000000, 0.464795380000000, 0.845460895000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.848469625000000, 0.464795380000000, 0.845460895000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.151530375000000, 0.964795380000000, 0.154539105000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.651530375000000, 0.964795380000000, 0.154539105000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.151530375000000, 0.964795380000000, 0.654539105000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.651530375000000, 0.964795380000000, 0.654539105000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.250029290000000, 0.750000000000000, 0.464730920000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.750029290000000, 0.750000000000000, 0.464730920000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.250029290000000, 0.750000000000000, 0.964730920000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.750029290000000, 0.750000000000000, 0.964730920000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.098469625000000, 0.464795380000000, 0.404539105000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.598469625000000, 0.464795380000000, 0.404539105000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.098469625000000, 0.464795380000000, 0.904539105000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.598469625000000, 0.464795380000000, 0.904539105000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.499970710000000, 0.250000000000000, 0.214730920000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.999970710000000, 0.250000000000000, 0.214730920000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.499970710000000, 0.250000000000000, 0.714730920000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.999970710000000, 0.250000000000000, 0.714730920000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.401530375000000, 0.535204620000000, 0.095460895000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.901530375000000, 0.535204620000000, 0.095460895000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.401530375000000, 0.535204620000000, 0.595460895000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.901530375000000, 0.535204620000000, 0.595460895000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.401530375000000, 0.964795380000000, 0.095460895000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.901530375000000, 0.964795380000000, 0.095460895000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.401530375000000, 0.964795380000000, 0.595460895000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.901530375000000, 0.964795380000000, 0.595460895000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.249970710000000, 0.250000000000000, 0.035269080000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.749970710000000, 0.250000000000000, 0.035269080000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.249970710000000, 0.250000000000000, 0.535269080000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.749970710000000, 0.250000000000000, 0.535269080000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.000029290000000, 0.750000000000000, 0.285269080000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.500029290000000, 0.750000000000000, 0.285269080000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.000029290000000, 0.750000000000000, 0.785269080000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.500029290000000, 0.750000000000000, 0.785269080000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.098469625000000, 0.035204620000000, 0.404539105000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.598469625000000, 0.035204620000000, 0.404539105000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.098469625000000, 0.035204620000000, 0.904539105000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.598469625000000, 0.035204620000000, 0.904539105000000 ] mass: 126.904470 reduced_to: 77born_effective_charge:- # 1 (Cs) - [ 1.467808640000000, 0.000000000000000, -0.146649710000000 ] - [ 0.000000000000000, 1.630793330000000, 0.000000000000000 ] - [ -0.094232770000000, 0.000000000000000, 1.460454330000000 ]- # 2 (Cs) - [ 1.467808640000000, 0.000000000000000, 0.146649710000000 ] - [ 0.000000000000000, 1.630793330000000, 0.000000000000000 ] - [ 0.094232770000000, 0.000000000000000, 1.460454330000000 ]- # 3 (Cs) - [ 1.467808640000000, 0.000000000000000, -0.146649710000000 ] - [ 0.000000000000000, 1.630793330000000, 0.000000000000000 ] - [ -0.094232770000000, 0.000000000000000, 1.460454330000000 ]- # 4 (Cs) - [ 1.467808640000000, 0.000000000000000, 0.146649710000000 ] - [ 0.000000000000000, 1.630793330000000, 0.000000000000000 ] - [ 0.094232770000000, 0.000000000000000, 1.460454330000000 ]- # 5 (Sn) - [ 5.394717360000000, -0.123708020000000, -0.806406010000000 ] - [ -0.195396840000000, 5.662504190000000, 0.639630060000000 ] - [ 0.469286500000000, -0.824639070000000, 4.480441810000000 ]- # 6 (Sn) - [ 5.394717360000000, 0.123708020000000, 0.806406010000000 ] - [ 0.195396840000000, 5.662504190000000, 0.639630060000000 ] - [ -0.469286500000000, -0.824639070000000, 4.480441810000000 ]- # 7 (Sn) - [ 5.394717360000000, -0.123708020000000, 0.806406010000000 ] - [ -0.195396840000000, 5.662504190000000, -0.639630060000000 ] - [ -0.469286500000000, 0.824639070000000, 4.480441810000000 ]- # 8 (Sn) - [ 5.394717360000000, 0.123708020000000, -0.806406010000000 ] - [ 0.195396840000000, 5.662504190000000, -0.639630060000000 ] - [ 0.469286500000000, 0.824639070000000, 4.480441810000000 ]- # 9 (I) - [ -3.498630650000000, 0.118194100000000, 3.460083650000000 ] - [ 0.117348140000000, 0.679533220000000, -0.234083000000000 ] - [ 4.457616130000000, -0.196134660000000, -3.207976060000000 ]- # 10 (I) - [ -3.498630650000000, -0.118194100000000, 3.460083650000000 ] - [ -0.117348140000000, 0.679533220000000, 0.234083000000000 ] - [ 4.457616130000000, 0.196134660000000, -3.207976060000000 ]- # 11 (I) - [ -3.498630650000000, -0.118194100000000, 3.460083650000000 ] - [ -0.117348140000000, 0.679533220000000, 0.234083000000000 ] - [ 4.457616130000000, 0.196134660000000, -3.207976060000000 ]- # 12 (I) - [ -3.498630650000000, 0.118194100000000, 3.460083650000000 ] - [ 0.117348140000000, 0.679533220000000, -0.234083000000000 ] - [ 4.457616130000000, -0.196134660000000, -3.207976060000000 ]- # 13 (I) - [ 0.134735290000000, 0.000000000000000, -0.107148860000000 ] - [ 0.000000000000000, -8.652363960000001, 0.000000000000000 ] - [ 0.311979040000000, 0.000000000000000, 0.475055970000000 ]- # 14 (I) - [ -3.498630650000000, -0.118194100000000, -3.460083650000000 ] - [ -0.117348140000000, 0.679533220000000, -0.234083000000000 ] - [ -4.457616130000000, -0.196134660000000, -3.207976060000000 ]- # 15 (I) - [ 0.134735290000000, 0.000000000000000, 0.107148860000000 ] - [ 0.000000000000000, -8.652363960000001, 0.000000000000000 ] - [ -0.311979040000000, 0.000000000000000, 0.475055970000000 ]- # 16 (I) - [ -3.498630650000000, -0.118194100000000, -3.460083650000000 ] - [ -0.117348140000000, 0.679533220000000, -0.234083000000000 ] - [ -4.457616130000000, -0.196134660000000, -3.207976060000000 ]- # 17 (I) - [ -3.498630650000000, 0.118194100000000, -3.460083650000000 ] - [ 0.117348140000000, 0.679533220000000, 0.234083000000000 ] - [ -4.457616130000000, 0.196134660000000, -3.207976060000000 ]- # 18 (I) - [ 0.134735290000000, 0.000000000000000, -0.107148860000000 ] - [ 0.000000000000000, -8.652363960000001, 0.000000000000000 ] - [ 0.311979040000000, 0.000000000000000, 0.475055970000000 ]- # 19 (I) - [ 0.134735290000000, 0.000000000000000, 0.107148860000000 ] - [ 0.000000000000000, -8.652363960000001, 0.000000000000000 ] - [ -0.311979040000000, 0.000000000000000, 0.475055970000000 ]- # 20 (I) - [ -3.498630650000000, 0.118194100000000, -3.460083650000000 ] - [ 0.117348140000000, 0.679533220000000, 0.234083000000000 ] - [ -4.457616130000000, 0.196134660000000, -3.207976060000000 ]dielectric_constant: - [ 12.495480730000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 19.654092540000001, 0.000000000000000 ] - 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