# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bc946890-1803-4169-bc1d-0ad3c3464d8d/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 KCaF3 / P2_1/m (11) / materials id 643749](https://mdr.nims.go.jp/datasets/3922c3d8-8096-4731-bf2d-e508f67f9d0c) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.120591290000000, -0.000000010000000, 0.020881040000000 ] # a - [ -0.000000010000000, 8.698646589999999, 0.000000050000000 ] # b - [ -0.021182550000000, 0.000000050000000, 6.214856290000000 ] # c points: - symbol: K # 1 coordinates: [ 0.009628170000000, 0.749999990000000, 0.538370610000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.990371830000000, 0.250000010000000, 0.461629390000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.490362710000000, 0.749999990000000, 0.038365650000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.509637290000000, 0.250000010000000, 0.961634350000000 ] mass: 39.098300 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: F # 9 coordinates: [ 0.923341190000000, 0.749999990000000, 0.975222770000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.076658810000000, 0.250000010000000, 0.024777230000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.576651270000000, 0.750000000000000, 0.475223130000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.423348730000000, 0.250000000000000, 0.524776870000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.711211180000000, 0.459194390000000, 0.212370160000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.288788820000000, 0.540805610000000, 0.787629840000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.288788710000000, 0.959194340000000, 0.787629690000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.711211290000000, 0.040805660000000, 0.212370310000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.211221460000000, 0.540808490000000, 0.287630530000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.788778540000000, 0.459191510000000, 0.712369470000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.788778410000000, 0.040808550000000, 0.712369600000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.211221590000000, 0.959191450000000, 0.287630400000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.163381007607170, 0.000000000184623, 0.000556863457689 ] # a* - [ 0.000000000190979, 0.114960412479523, -0.000000000924233 ] # b* - [ -0.000548937126764, -0.000000000925504, 0.160902895489457 ] # c*unit_cell: lattice: - [ 6.120591290000000, -0.000000010000000, 0.020881040000000 ] # a - [ -0.000000010000000, 8.698646589999999, 0.000000050000000 ] # b - [ -0.021182550000000, 0.000000050000000, 6.214856290000000 ] # c points: - symbol: K # 1 coordinates: [ 0.009628170000000, 0.749999990000000, 0.538370610000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.990371830000000, 0.250000010000000, 0.461629390000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.490362710000000, 0.749999990000000, 0.038365650000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.509637290000000, 0.250000010000000, 0.961634350000000 ] mass: 39.098300 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.923341190000000, 0.749999990000000, 0.975222770000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.076658810000000, 0.250000010000000, 0.024777230000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.576651270000000, 0.750000000000000, 0.475223130000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.423348730000000, 0.250000000000000, 0.524776870000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.711211180000000, 0.459194390000000, 0.212370160000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.288788820000000, 0.540805610000000, 0.787629840000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.288788710000000, 0.959194340000000, 0.787629690000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.711211290000000, 0.040805660000000, 0.212370310000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.211221460000000, 0.540808490000000, 0.287630530000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.788778540000000, 0.459191510000000, 0.712369470000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.788778410000000, 0.040808550000000, 0.712369600000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.211221590000000, 0.959191450000000, 0.287630400000000 ] mass: 18.998403 reduced_to: 20supercell: lattice: - [ 12.241182580000000, -0.000000020000000, 0.041762080000000 ] # a - [ -0.000000010000000, 8.698646589999999, 0.000000050000000 ] # b - [ -0.042365100000000, 0.000000100000000, 12.429712580000000 ] # c points: - symbol: K # 1 coordinates: [ 0.004814085000000, 0.749999990000000, 0.269185305000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.504814085000000, 0.749999990000000, 0.269185305000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.004814085000000, 0.749999990000000, 0.769185305000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.504814085000000, 0.749999990000000, 0.769185305000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.495185915000000, 0.250000010000000, 0.230814695000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.995185915000000, 0.250000010000000, 0.230814695000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.495185915000000, 0.250000010000000, 0.730814695000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.995185915000000, 0.250000010000000, 0.730814695000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.245181355000000, 0.749999990000000, 0.019182825000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.745181355000000, 0.749999990000000, 0.019182825000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.245181355000000, 0.749999990000000, 0.519182825000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.745181355000000, 0.749999990000000, 0.519182825000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.254818645000000, 0.250000010000000, 0.480817175000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.754818645000000, 0.250000010000000, 0.480817175000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.254818645000000, 0.250000010000000, 0.980817175000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.754818645000000, 0.250000010000000, 0.980817175000000 ] mass: 39.098300 reduced_to: 13 - symbol: Ca # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 25 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 31 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 32 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.461670595000000, 0.749999990000000, 0.487611385000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.961670595000000, 0.749999990000000, 0.487611385000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.461670595000000, 0.749999990000000, 0.987611385000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.961670595000000, 0.749999990000000, 0.987611385000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.038329405000000, 0.250000010000000, 0.012388615000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.538329405000000, 0.250000010000000, 0.012388615000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.038329405000000, 0.250000010000000, 0.512388615000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.538329405000000, 0.250000010000000, 0.512388615000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.288325635000000, 0.750000000000000, 0.237611565000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.788325635000000, 0.750000000000000, 0.237611565000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.288325635000000, 0.750000000000000, 0.737611565000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.788325635000000, 0.750000000000000, 0.737611565000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.211674365000000, 0.250000000000000, 0.262388435000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.711674365000000, 0.250000000000000, 0.262388435000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.211674365000000, 0.250000000000000, 0.762388435000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.711674365000000, 0.250000000000000, 0.762388435000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.355605590000000, 0.459194390000000, 0.106185080000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.855605590000000, 0.459194390000000, 0.106185080000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.355605590000000, 0.459194390000000, 0.606185080000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.855605590000000, 0.459194390000000, 0.606185080000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.144394410000000, 0.540805610000000, 0.393814920000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.644394410000000, 0.540805610000000, 0.393814920000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.144394410000000, 0.540805610000000, 0.893814920000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.644394410000000, 0.540805610000000, 0.893814920000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.144394355000000, 0.959194340000000, 0.393814845000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.644394355000000, 0.959194340000000, 0.393814845000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.144394355000000, 0.959194340000000, 0.893814845000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.644394355000000, 0.959194340000000, 0.893814845000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.355605645000000, 0.040805660000000, 0.106185155000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.855605645000000, 0.040805660000000, 0.106185155000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.355605645000000, 0.040805660000000, 0.606185155000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.855605645000000, 0.040805660000000, 0.606185155000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.105610730000000, 0.540808490000000, 0.143815265000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.605610730000000, 0.540808490000000, 0.143815265000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.105610730000000, 0.540808490000000, 0.643815265000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.605610730000000, 0.540808490000000, 0.643815265000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.394389270000000, 0.459191510000000, 0.356184735000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.894389270000000, 0.459191510000000, 0.356184735000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 71 coordinates: [ 0.394389270000000, 0.459191510000000, 0.856184735000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 72 coordinates: [ 0.894389270000000, 0.459191510000000, 0.856184735000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 73 coordinates: [ 0.394389205000000, 0.040808550000000, 0.356184800000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.894389205000000, 0.040808550000000, 0.356184800000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.394389205000000, 0.040808550000000, 0.856184800000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.894389205000000, 0.040808550000000, 0.856184800000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.105610795000000, 0.959191450000000, 0.143815200000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.605610795000000, 0.959191450000000, 0.143815200000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 79 coordinates: [ 0.105610795000000, 0.959191450000000, 0.643815200000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 80 coordinates: [ 0.605610795000000, 0.959191450000000, 0.643815200000000 ] mass: 18.998403 reduced_to: 77born_effective_charge:- # 1 (K) - [ 1.181197880000000, 0.000000000000000, -0.034321100000000 ] - [ 0.000000000000000, 1.160410610000000, -0.000000000000000 ] - [ -0.035336340000000, -0.000000000000000, 1.167756240000000 ]- # 2 (K) - [ 1.181197880000000, 0.000000000000000, -0.034321100000000 ] - [ 0.000000000000000, 1.160410610000000, -0.000000000000000 ] - [ -0.035336340000000, -0.000000000000000, 1.167756240000000 ]- # 3 (K) - [ 1.180694840000000, -0.000000000000000, 0.034410600000000 ] - [ -0.000000000000000, 1.160432880000000, -0.000000000000000 ] - [ 0.035418620000000, -0.000000000000000, 1.168244620000000 ]- # 4 (K) - [ 1.180694840000000, -0.000000000000000, 0.034410600000000 ] - [ -0.000000000000000, 1.160432880000000, -0.000000000000000 ] - [ 0.035418620000000, -0.000000000000000, 1.168244620000000 ]- # 5 (Ca) - [ 2.334351130000000, 0.065541110000000, 0.037707240000000 ] - [ -0.019316920000000, 2.343354330000000, -0.051613120000000 ] - [ -0.014088440000000, -0.042743050000000, 2.334082280000000 ]- # 6 (Ca) - [ 2.334351130214873, -0.065541109363786, 0.037707239418022 ] - [ 0.019316920141261, 2.343354330123646, 0.051613120193289 ] - [ -0.014088440408875, 0.042743049897722, 2.334082279661481 ]- # 7 (Ca) - [ 2.334472530000000, -0.065270980000000, -0.037722790000000 ] - [ 0.019638070000000, 2.343345230000000, -0.051485350000000 ] - [ 0.014124470000000, -0.043203040000000, 2.333963520000000 ]- # 8 (Ca) - [ 2.334472529784681, 0.065270979422929, -0.037722789078581 ] - [ -0.019638070182776, 2.343345230546496, 0.051485350021120 ] - [ 0.014124470216431, 0.043203039802221, 2.333963519668823 ]- # 9 (F) - [ -0.974657300000000, -0.000000000000000, 0.019641090000000 ] - [ -0.000000000000000, -1.618144650000000, 0.000000010000000 ] - [ 0.026488310000000, -0.000000000000000, -0.915625470000000 ]- # 10 (F) - [ -0.974657300000000, -0.000000000000000, 0.019641090000000 ] - [ -0.000000000000000, -1.618144650000000, 0.000000010000000 ] - [ 0.026488310000000, -0.000000000000000, -0.915625470000000 ]- # 11 (F) - [ -0.974340950000000, 0.000000000000000, -0.020039960000000 ] - [ 0.000000000000000, -1.618143960000000, 0.000000010000000 ] - [ -0.026900990000000, -0.000000000000000, -0.915938810000000 ]- # 12 (F) - [ -0.974340950000000, 0.000000000000000, -0.020039960000000 ] - [ 0.000000000000000, -1.618143960000000, 0.000000010000000 ] - [ -0.026900990000000, -0.000000000000000, -0.915938810000000 ]- # 13 (F) - [ -1.272710630000000, 0.006202360000000, 0.333808370000000 ] - [ 0.004330940000000, -0.942813290000000, -0.020616440000000 ] - [ 0.335590340000000, -0.024221960000000, -1.290839680000000 ]- # 14 (F) - [ -1.272710630000000, 0.006202360000000, 0.333808370000000 ] - [ 0.004330940000000, -0.942813290000000, -0.020616440000000 ] - [ 0.335590340000000, -0.024221960000000, -1.290839680000000 ]- # 15 (F) - [ -1.272710630000129, -0.006202353536556, 0.333808369997196 ] - [ -0.004330944616463, -0.942813289946833, 0.020616444768421 ] - [ 0.335590340013946, 0.024221953289027, -1.290839680053038 ]- # 16 (F) - [ -1.272710630000129, -0.006202353536556, 0.333808369997196 ] - [ -0.004330944616463, -0.942813289946833, 0.020616444768421 ] - [ 0.335590340013946, 0.024221953289027, -1.290839680053038 ]- # 17 (F) - [ -1.268148440000000, -0.006039850000000, -0.333645910000000 ] - [ -0.004189560000000, -0.942813930000000, -0.020629500000000 ] - [ -0.335443160000000, -0.024243820000000, -1.295401500000000 ]- # 18 (F) - [ -1.268148440000000, -0.006039850000000, -0.333645910000000 ] - [ -0.004189560000000, -0.942813930000000, -0.020629500000000 ] - [ -0.335443160000000, -0.024243820000000, -1.295401500000000 ]- # 19 (F) - [ -1.268148439999967, 0.006039845716185, -0.333645909862024 ] - [ 0.004189563108257, -0.942813929947036, 0.020629503286240 ] - [ -0.335443160123106, 0.024243815445205, -1.295401500052997 ]- # 20 (F) - [ -1.268148439999967, 0.006039845716185, -0.333645909862024 ] - [ 0.004189563108257, -0.942813929947036, 0.020629503286240 ] - [ -0.335443160123106, 0.024243815445205, -1.295401500052997 ]dielectric_constant: - [ 2.110319430000000, 0.000000000000000, 0.000010100000000 ] - 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