# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1ff6a89b-1366-46f6-b24b-0a2f2fcd4b1c/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 InAg(PSe3)2 / P-31c (163) / materials id 20902](https://mdr.nims.go.jp/datasets/035db1dc-12f2-473b-a1b3-3e4550e33f52) ## 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: "P-31c" number: 163 Hall_symbol: "-P 3 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.450513250000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.225256630000000, 5.586308350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.289098190000001 ] # c points: - symbol: P # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.335138290000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.164861710000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.664861710000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.835138290000000 ] mass: 30.973762 - symbol: Se # 5 coordinates: [ 0.674861670000000, 0.010353180000000, 0.117091670000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.674861670000000, 0.664508500000000, 0.382908330000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.335491500000000, 0.010353180000000, 0.382908330000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.989646820000000, 0.325138330000000, 0.382908330000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.664508500000000, 0.674861670000000, 0.882908330000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.010353180000000, 0.335491500000000, 0.882908330000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.325138330000000, 0.989646820000000, 0.882908330000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.325138330000000, 0.335491500000000, 0.617091670000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.664508500000000, 0.989646820000000, 0.617091670000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.010353180000000, 0.674861670000000, 0.617091670000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.335491500000000, 0.325138330000000, 0.117091670000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.989646820000000, 0.664508500000000, 0.117091670000000 ] mass: 78.960000 - symbol: Ag # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 107.868200 - symbol: Ag # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 107.868200 - symbol: In # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 - symbol: In # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ 0.155026423672566, 0.089504547448608, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.179009094619705, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.075249650932107 ] # c*unit_cell: lattice: - [ 6.450513250000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.225256630000000, 5.586308350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.289098190000001 ] # c points: - symbol: P # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.335138290000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.164861710000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.664861710000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.835138290000000 ] mass: 30.973762 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.674861670000000, 0.010353180000000, 0.117091670000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.674861670000000, 0.664508500000000, 0.382908330000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.335491500000000, 0.010353180000000, 0.382908330000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.989646820000000, 0.325138330000000, 0.382908330000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.664508500000000, 0.674861670000000, 0.882908330000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.010353180000000, 0.335491500000000, 0.882908330000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.325138330000000, 0.989646820000000, 0.882908330000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.325138330000000, 0.335491500000000, 0.617091670000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.664508500000000, 0.989646820000000, 0.617091670000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.010353180000000, 0.674861670000000, 0.617091670000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.335491500000000, 0.325138330000000, 0.117091670000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.989646820000000, 0.664508500000000, 0.117091670000000 ] mass: 78.960000 reduced_to: 16 - symbol: Ag # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 18 - symbol: In # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 20supercell: lattice: - [ 12.901026500000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.450513260000000, 11.172616700000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.289098190000001 ] # c points: - symbol: P # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.335138290000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.335138290000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.335138290000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.335138290000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.164861710000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.164861710000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.164861710000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.164861710000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.664861710000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.664861710000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.664861710000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.664861710000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.835138290000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.835138290000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.835138290000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.835138290000000 ] mass: 30.973762 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.337430835000000, 0.005176590000000, 0.117091670000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.837430835000000, 0.005176590000000, 0.117091670000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.337430835000000, 0.505176590000000, 0.117091670000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.837430835000000, 0.505176590000000, 0.117091670000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.337430835000000, 0.332254250000000, 0.382908330000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.837430835000000, 0.332254250000000, 0.382908330000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.337430835000000, 0.832254250000000, 0.382908330000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.837430835000000, 0.832254250000000, 0.382908330000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.167745750000000, 0.005176590000000, 0.382908330000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.667745750000000, 0.005176590000000, 0.382908330000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.167745750000000, 0.505176590000000, 0.382908330000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.667745750000000, 0.505176590000000, 0.382908330000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.494823410000000, 0.162569165000000, 0.382908330000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.994823410000000, 0.162569165000000, 0.382908330000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.494823410000000, 0.662569165000000, 0.382908330000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.994823410000000, 0.662569165000000, 0.382908330000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.332254250000000, 0.337430835000000, 0.882908330000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.832254250000000, 0.337430835000000, 0.882908330000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.332254250000000, 0.837430835000000, 0.882908330000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.832254250000000, 0.837430835000000, 0.882908330000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.005176590000000, 0.167745750000000, 0.882908330000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.505176590000000, 0.167745750000000, 0.882908330000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.005176590000000, 0.667745750000000, 0.882908330000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.505176590000000, 0.667745750000000, 0.882908330000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.162569165000000, 0.494823410000000, 0.882908330000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.662569165000000, 0.494823410000000, 0.882908330000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.162569165000000, 0.994823410000000, 0.882908330000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.662569165000000, 0.994823410000000, 0.882908330000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.162569165000000, 0.167745750000000, 0.617091670000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.662569165000000, 0.167745750000000, 0.617091670000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.162569165000000, 0.667745750000000, 0.617091670000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.662569165000000, 0.667745750000000, 0.617091670000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.332254250000000, 0.494823410000000, 0.617091670000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.832254250000000, 0.494823410000000, 0.617091670000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.332254250000000, 0.994823410000000, 0.617091670000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.832254250000000, 0.994823410000000, 0.617091670000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.005176590000000, 0.337430835000000, 0.617091670000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.505176590000000, 0.337430835000000, 0.617091670000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.005176590000000, 0.837430835000000, 0.617091670000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.505176590000000, 0.837430835000000, 0.617091670000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.167745750000000, 0.162569165000000, 0.117091670000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.667745750000000, 0.162569165000000, 0.117091670000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.167745750000000, 0.662569165000000, 0.117091670000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.667745750000000, 0.662569165000000, 0.117091670000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.494823410000000, 0.332254250000000, 0.117091670000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.994823410000000, 0.332254250000000, 0.117091670000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.494823410000000, 0.832254250000000, 0.117091670000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.994823410000000, 0.832254250000000, 0.117091670000000 ] mass: 78.960000 reduced_to: 61 - symbol: Ag # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: In # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 77 - symbol: In # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 77 - symbol: In # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 77 - symbol: In # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 77born_effective_charge:- # 1 (P) - [ 2.634056880000000, 0.499305250000000, 0.000000000000000 ] - [ -0.499305250000000, 2.634056880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.282911720000000 ]- # 2 (P) - [ 2.634056880846710, -0.499305251466545, 0.000000000000000 ] - [ 0.499305248533455, 2.634056879153290, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.282911720000000 ]- # 3 (P) - [ 2.634056880000000, 0.499305250000000, 0.000000000000000 ] - [ -0.499305250000000, 2.634056880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.282911720000000 ]- # 4 (P) - [ 2.634056880846710, -0.499305251466545, 0.000000000000000 ] - [ 0.499305248533455, 2.634056879153290, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.282911720000000 ]- # 5 (Se) - [ -1.885004810000000, 0.450743790000000, -0.241044280000000 ] - [ 0.488195930000000, -1.909953430000000, -0.016304700000000 ] - [ -0.075016630000000, 0.070207970000000, -0.636725750000000 ]- # 6 (Se) - [ -1.497143450353417, 0.264264070758390, 0.134642424234595 ] - [ 0.226811929436191, -2.297814789646583, 0.200598119844429 ] - [ -0.023293570601485, 0.100070292325517, -0.636725750000000 ]- # 7 (Se) - [ -1.885004809193128, -0.450743790000000, -0.241044280000000 ] - [ -0.488195929955340, -1.909953430806872, 0.016304699568509 ] - [ -0.075016629874321, -0.070207970000000, -0.636725750000000 ]- # 8 (Se) - [ -2.310289100503737, 0.242657931319112, 0.106401855765405 ] - [ 0.205205788603592, -1.484669139496263, -0.216902819412938 ] - [ 0.098310200475807, -0.029862322325517, -0.636725750000000 ]- # 9 (Se) - [ -2.310289100069357, -0.242657931319112, 0.106401855765405 ] - [ -0.205205790081527, -1.484669139930642, 0.216902819603407 ] - [ 0.098310200422351, 0.029862322325517, -0.636725750000000 ]- # 10 (Se) - [ -1.497143449880360, -0.264264070758390, 0.134642424234595 ] - [ -0.226811928002917, -2.297814790119640, -0.200598119603407 ] - [ -0.023293570422351, -0.100070292325517, -0.636725750000000 ]- # 11 (Se) - [ -1.885004810000000, 0.450743790000000, -0.241044280000000 ] - [ 0.488195930000000, -1.909953430000000, -0.016304700000000 ] - [ -0.075016630000000, 0.070207970000000, -0.636725750000000 ]- # 12 (Se) - [ -1.497143450353417, 0.264264070758390, 0.134642424234595 ] - [ 0.226811929436191, -2.297814789646583, 0.200598119844429 ] - [ -0.023293570601485, 0.100070292325517, -0.636725750000000 ]- # 13 (Se) - [ -1.885004809193128, -0.450743790000000, -0.241044280000000 ] - [ -0.488195929955340, -1.909953430806872, 0.016304699568509 ] - [ -0.075016629874321, -0.070207970000000, -0.636725750000000 ]- # 14 (Se) - [ -2.310289100503737, 0.242657931319112, 0.106401855765405 ] - [ 0.205205788603592, -1.484669139496263, -0.216902819412938 ] - [ 0.098310200475807, -0.029862322325517, -0.636725750000000 ]- # 15 (Se) - [ -2.310289100069357, -0.242657931319112, 0.106401855765405 ] - [ -0.205205790081527, -1.484669139930642, 0.216902819603407 ] - [ 0.098310200422351, 0.029862322325517, -0.636725750000000 ]- # 16 (Se) - [ -1.497143449880360, -0.264264070758390, 0.134642424234595 ] - [ -0.226811928002917, -2.297814790119640, -0.200598119603407 ] - [ -0.023293570422351, -0.100070292325517, -0.636725750000000 ]- # 17 (Ag) - [ 1.809418770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.809418770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.932151120000000 ]- # 18 (Ag) - [ 1.809418770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.809418770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.932151120000000 ]- # 19 (In) - [ 4.307342200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.307342200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.322379910000000 ]- # 20 (In) - [ 4.307342200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.307342200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.322379910000000 ]dielectric_constant: - [ 11.744286539999999, -0.000000000000000, 0.000000000000000 ] - 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