# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/da412637-a25d-4ff6-b4d5-00775cf798df/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 TmAg(PSe3)2 / P-31c (163) / materials id 13385](https://mdr.nims.go.jp/datasets/3e28547e-4ad6-4c15-b756-506187d5548c) ## 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: - [ 6.495943240000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.247971610000000, 5.625651870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.424144580000000 ] # c points: - symbol: P # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.665960890000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.834039110000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.334039110000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.165960890000000 ] mass: 30.973762 - symbol: Se # 5 coordinates: [ 0.660436100000000, 0.675206240000000, 0.116676600000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.324793760000000, 0.985229860000000, 0.116676600000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.014770140000000, 0.339563900000000, 0.116676600000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.014770140000000, 0.675206240000000, 0.383323400000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.660436100000000, 0.985229860000000, 0.383323400000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.324793760000000, 0.339563900000000, 0.383323400000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.339563900000000, 0.324793760000000, 0.883323400000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.675206240000000, 0.014770140000000, 0.883323400000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.985229860000000, 0.660436100000000, 0.883323400000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.985229860000000, 0.324793760000000, 0.616676600000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.339563900000000, 0.014770140000000, 0.616676600000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.675206240000000, 0.660436100000000, 0.616676600000000 ] mass: 78.960000 - symbol: Ag # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 107.868200 - symbol: Ag # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 107.868200 - symbol: Tm # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 168.934210 - symbol: Tm # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 168.934210 reciprocal_lattice: # without 2pi - [ 0.153942231798195, 0.088878588653332, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.177757177853951, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.074492642271587 ] # c*unit_cell: lattice: - [ 6.495943240000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.247971610000000, 5.625651870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.424144580000000 ] # c points: - symbol: P # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.665960890000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.834039110000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.334039110000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.165960890000000 ] mass: 30.973762 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.660436100000000, 0.675206240000000, 0.116676600000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.324793760000000, 0.985229860000000, 0.116676600000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.014770140000000, 0.339563900000000, 0.116676600000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.014770140000000, 0.675206240000000, 0.383323400000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.660436100000000, 0.985229860000000, 0.383323400000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.324793760000000, 0.339563900000000, 0.383323400000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.339563900000000, 0.324793760000000, 0.883323400000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.675206240000000, 0.014770140000000, 0.883323400000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.985229860000000, 0.660436100000000, 0.883323400000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.985229860000000, 0.324793760000000, 0.616676600000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.339563900000000, 0.014770140000000, 0.616676600000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.675206240000000, 0.660436100000000, 0.616676600000000 ] mass: 78.960000 reduced_to: 16 - symbol: Ag # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 18 - symbol: Tm # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 168.934210 reduced_to: 19 - symbol: Tm # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 168.934210 reduced_to: 20supercell: lattice: - [ 12.991886480000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.495943220000000, 11.251303740000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.424144580000000 ] # c points: - symbol: P # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.665960890000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.665960890000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.665960890000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.665960890000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.834039110000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.834039110000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.834039110000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.834039110000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.334039110000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.334039110000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.334039110000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.334039110000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.165960890000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.165960890000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.165960890000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.165960890000000 ] mass: 30.973762 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.330218050000000, 0.337603120000000, 0.116676600000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.830218050000000, 0.337603120000000, 0.116676600000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.330218050000000, 0.837603120000000, 0.116676600000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.830218050000000, 0.837603120000000, 0.116676600000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.162396880000000, 0.492614930000000, 0.116676600000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.662396880000000, 0.492614930000000, 0.116676600000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.162396880000000, 0.992614930000000, 0.116676600000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.662396880000000, 0.992614930000000, 0.116676600000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.007385070000000, 0.169781950000000, 0.116676600000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.507385070000000, 0.169781950000000, 0.116676600000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.007385070000000, 0.669781950000000, 0.116676600000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.507385070000000, 0.669781950000000, 0.116676600000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.007385070000000, 0.337603120000000, 0.383323400000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.507385070000000, 0.337603120000000, 0.383323400000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.007385070000000, 0.837603120000000, 0.383323400000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.507385070000000, 0.837603120000000, 0.383323400000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.330218050000000, 0.492614930000000, 0.383323400000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.830218050000000, 0.492614930000000, 0.383323400000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.330218050000000, 0.992614930000000, 0.383323400000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.830218050000000, 0.992614930000000, 0.383323400000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.162396880000000, 0.169781950000000, 0.383323400000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.662396880000000, 0.169781950000000, 0.383323400000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.162396880000000, 0.669781950000000, 0.383323400000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.662396880000000, 0.669781950000000, 0.383323400000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.169781950000000, 0.162396880000000, 0.883323400000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.669781950000000, 0.162396880000000, 0.883323400000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.169781950000000, 0.662396880000000, 0.883323400000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.669781950000000, 0.662396880000000, 0.883323400000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.337603120000000, 0.007385070000000, 0.883323400000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.837603120000000, 0.007385070000000, 0.883323400000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.337603120000000, 0.507385070000000, 0.883323400000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.837603120000000, 0.507385070000000, 0.883323400000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.492614930000000, 0.330218050000000, 0.883323400000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.992614930000000, 0.330218050000000, 0.883323400000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.492614930000000, 0.830218050000000, 0.883323400000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.992614930000000, 0.830218050000000, 0.883323400000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.492614930000000, 0.162396880000000, 0.616676600000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.992614930000000, 0.162396880000000, 0.616676600000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.492614930000000, 0.662396880000000, 0.616676600000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.992614930000000, 0.662396880000000, 0.616676600000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.169781950000000, 0.007385070000000, 0.616676600000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.669781950000000, 0.007385070000000, 0.616676600000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.169781950000000, 0.507385070000000, 0.616676600000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.669781950000000, 0.507385070000000, 0.616676600000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.337603120000000, 0.330218050000000, 0.616676600000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.837603120000000, 0.330218050000000, 0.616676600000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.337603120000000, 0.830218050000000, 0.616676600000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.837603120000000, 0.830218050000000, 0.616676600000000 ] mass: 78.960000 reduced_to: 61 - symbol: Ag # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 68 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 69 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 70 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 71 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 72 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Tm # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 168.934210 reduced_to: 73 - symbol: Tm # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 168.934210 reduced_to: 73 - symbol: Tm # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 168.934210 reduced_to: 73 - symbol: Tm # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 168.934210 reduced_to: 73 - symbol: Tm # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 168.934210 reduced_to: 77 - symbol: Tm # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 168.934210 reduced_to: 77 - symbol: Tm # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 168.934210 reduced_to: 77 - symbol: Tm # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 168.934210 reduced_to: 77born_effective_charge:- # 1 (P) - [ 2.769874100000000, 0.399648480000000, 0.000000000000000 ] - [ -0.399648480000000, 2.769874100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.364391780000000 ]- # 2 (P) - [ 2.769874099805877, -0.399648479663770, 0.000000000000000 ] - [ 0.399648480336230, 2.769874100194123, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.364391780000000 ]- # 3 (P) - [ 2.769874100000000, 0.399648480000000, 0.000000000000000 ] - [ -0.399648480000000, 2.769874100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.364391780000000 ]- # 4 (P) - [ 2.769874099805877, -0.399648479663770, 0.000000000000000 ] - [ 0.399648480336230, 2.769874100194123, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.364391780000000 ]- # 5 (Se) - [ -2.141372970000000, -0.392877430000000, -0.177468720000000 ] - [ -0.374338900000000, -1.507916530000000, -0.156720930000000 ] - [ -0.003419990000000, -0.045467840000000, -0.583364890000000 ]- # 6 (Se) - [ -1.998495056010112, 0.456829502744120, 0.224458667021089 ] - [ 0.475368031445253, -1.650794443989888, -0.075331955066838 ] - [ 0.041086299471616, 0.019772121847927, -0.583364890000000 ]- # 7 (Se) - [ -1.334066224039319, -0.091759865532441, -0.046989947021089 ] - [ -0.073221338682815, -2.315223275960681, 0.232052885066838 ] - [ -0.037666309471616, 0.025695718152073, -0.583364890000000 ]- # 8 (Se) - [ -2.141372968603264, 0.392877430000000, -0.177468720000000 ] - [ 0.374338902252029, -1.507916531396736, 0.156720930630927 ] - [ -0.003419989838355, 0.045467840000000, -0.583364890000000 ]- # 9 (Se) - [ -1.998495057634206, -0.456829502744120, 0.224458667021089 ] - [ -0.475368030209127, -1.650794442365794, 0.075331954268855 ] - [ 0.041086299401323, -0.019772121847927, -0.583364890000000 ]- # 10 (Se) - [ -1.334066223713099, 0.091759865532441, -0.046989947021089 ] - [ 0.073221335194661, -2.315223276286901, -0.232052884899782 ] - [ -0.037666309562967, -0.025695718152073, -0.583364890000000 ]- # 11 (Se) - [ -2.141372970000000, -0.392877430000000, -0.177468720000000 ] - [ -0.374338900000000, -1.507916530000000, -0.156720930000000 ] - [ -0.003419990000000, -0.045467840000000, -0.583364890000000 ]- # 12 (Se) - [ -1.998495056010112, 0.456829502744120, 0.224458667021089 ] - [ 0.475368031445253, -1.650794443989888, -0.075331955066838 ] - [ 0.041086299471616, 0.019772121847927, -0.583364890000000 ]- # 13 (Se) - [ -1.334066224039319, -0.091759865532441, -0.046989947021089 ] - [ -0.073221338682815, -2.315223275960681, 0.232052885066838 ] - [ -0.037666309471616, 0.025695718152073, -0.583364890000000 ]- # 14 (Se) - [ -2.141372968603264, 0.392877430000000, -0.177468720000000 ] - [ 0.374338902252029, -1.507916531396736, 0.156720930630927 ] - [ -0.003419989838355, 0.045467840000000, -0.583364890000000 ]- # 15 (Se) - [ -1.998495057634206, -0.456829502744120, 0.224458667021089 ] - [ -0.475368030209127, -1.650794442365794, 0.075331954268855 ] - [ 0.041086299401323, -0.019772121847927, -0.583364890000000 ]- # 16 (Se) - [ -1.334066223713099, 0.091759865532441, -0.046989947021089 ] - [ 0.073221335194661, -2.315223276286901, -0.232052884899782 ] - [ -0.037666309562967, -0.025695718152073, -0.583364890000000 ]- # 17 (Ag) - [ 1.603036340000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.603036340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.923563900000000 ]- # 18 (Ag) - [ 1.603036340000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.603036340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.923563900000000 ]- # 19 (Tm) - [ 3.805083950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.805083950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.847841910000000 ]- # 20 (Tm) - [ 3.805083950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.805083950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.847841910000000 ]dielectric_constant: - [ 9.717683449999999, -0.000000000000000, 0.000000000000000 ] - 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