# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/68fb4b95-7c9a-4375-a948-4af3999550c9/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 / Pnma (62) / materials id 5926](https://mdr.nims.go.jp/datasets/37766b00-7b85-479a-8349-1a8d7a6208e2) ## 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: - [ 6.215006250000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.698432420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.120508000000000 ] # c points: - symbol: F # 1 coordinates: [ 0.287618570000000, 0.459151760000000, 0.211217100000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.212381430000000, 0.540848240000000, 0.711217100000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.787618570000000, 0.040848240000000, 0.288782900000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.712381430000000, 0.959151760000000, 0.788782900000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.712381430000000, 0.540848240000000, 0.788782900000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.787618570000000, 0.459151760000000, 0.288782900000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.212381430000000, 0.959151760000000, 0.711217100000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.287618570000000, 0.040848240000000, 0.211217100000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.975228630000000, 0.250000000000000, 0.923277810000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.524771370000000, 0.750000000000000, 0.423277810000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.475228630000000, 0.250000000000000, 0.576722190000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.024771370000000, 0.750000000000000, 0.076722190000000 ] mass: 18.998403 - symbol: K # 13 coordinates: [ 0.038442380000000, 0.250000000000000, 0.490338130000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.461557620000000, 0.750000000000000, 0.990338130000000 ] mass: 39.098300 - symbol: K # 15 coordinates: [ 0.538442380000000, 0.250000000000000, 0.009661870000000 ] mass: 39.098300 - symbol: K # 16 coordinates: [ 0.961557620000000, 0.750000000000000, 0.509661870000000 ] mass: 39.098300 - symbol: Ca # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reciprocal_lattice: # without 2pi - [ 0.160900884049795, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.114963242997754, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.163385130776726 ] # c*unit_cell: lattice: - [ 6.215006250000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.698432420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.120508000000000 ] # c points: - symbol: F # 1 coordinates: [ 0.287618570000000, 0.459151760000000, 0.211217100000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.212381430000000, 0.540848240000000, 0.711217100000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.787618570000000, 0.040848240000000, 0.288782900000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.712381430000000, 0.959151760000000, 0.788782900000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.712381430000000, 0.540848240000000, 0.788782900000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.787618570000000, 0.459151760000000, 0.288782900000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.212381430000000, 0.959151760000000, 0.711217100000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.287618570000000, 0.040848240000000, 0.211217100000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.975228630000000, 0.250000000000000, 0.923277810000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.524771370000000, 0.750000000000000, 0.423277810000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.475228630000000, 0.250000000000000, 0.576722190000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.024771370000000, 0.750000000000000, 0.076722190000000 ] mass: 18.998403 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.038442380000000, 0.250000000000000, 0.490338130000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.461557620000000, 0.750000000000000, 0.990338130000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 15 coordinates: [ 0.538442380000000, 0.250000000000000, 0.009661870000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.961557620000000, 0.750000000000000, 0.509661870000000 ] mass: 39.098300 reduced_to: 16 - symbol: Ca # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 20supercell: lattice: - [ 12.430012500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.698432420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.241016000000000 ] # c points: - symbol: F # 1 coordinates: [ 0.143809285000000, 0.459151760000000, 0.105608550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.643809285000000, 0.459151760000000, 0.105608550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.143809285000000, 0.459151760000000, 0.605608550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.643809285000000, 0.459151760000000, 0.605608550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.106190715000000, 0.540848240000000, 0.355608550000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.606190715000000, 0.540848240000000, 0.355608550000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.106190715000000, 0.540848240000000, 0.855608550000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.606190715000000, 0.540848240000000, 0.855608550000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.393809285000000, 0.040848240000000, 0.144391450000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.893809285000000, 0.040848240000000, 0.144391450000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.393809285000000, 0.040848240000000, 0.644391450000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.893809285000000, 0.040848240000000, 0.644391450000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.356190715000000, 0.959151760000000, 0.394391450000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.856190715000000, 0.959151760000000, 0.394391450000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.356190715000000, 0.959151760000000, 0.894391450000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.856190715000000, 0.959151760000000, 0.894391450000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.356190715000000, 0.540848240000000, 0.394391450000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.856190715000000, 0.540848240000000, 0.394391450000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.356190715000000, 0.540848240000000, 0.894391450000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.856190715000000, 0.540848240000000, 0.894391450000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.393809285000000, 0.459151760000000, 0.144391450000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.893809285000000, 0.459151760000000, 0.144391450000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.393809285000000, 0.459151760000000, 0.644391450000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 24 coordinates: [ 0.893809285000000, 0.459151760000000, 0.644391450000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 25 coordinates: [ 0.106190715000000, 0.959151760000000, 0.355608550000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.606190715000000, 0.959151760000000, 0.355608550000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.106190715000000, 0.959151760000000, 0.855608550000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.606190715000000, 0.959151760000000, 0.855608550000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.143809285000000, 0.040848240000000, 0.105608550000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.643809285000000, 0.040848240000000, 0.105608550000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.143809285000000, 0.040848240000000, 0.605608550000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.643809285000000, 0.040848240000000, 0.605608550000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.487614315000000, 0.250000000000000, 0.461638905000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.987614315000000, 0.250000000000000, 0.461638905000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.487614315000000, 0.250000000000000, 0.961638905000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.987614315000000, 0.250000000000000, 0.961638905000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.262385685000000, 0.750000000000000, 0.211638905000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.762385685000000, 0.750000000000000, 0.211638905000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.262385685000000, 0.750000000000000, 0.711638905000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.762385685000000, 0.750000000000000, 0.711638905000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.237614315000000, 0.250000000000000, 0.288361095000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.737614315000000, 0.250000000000000, 0.288361095000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.237614315000000, 0.250000000000000, 0.788361095000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.737614315000000, 0.250000000000000, 0.788361095000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.012385685000000, 0.750000000000000, 0.038361095000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.512385685000000, 0.750000000000000, 0.038361095000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.012385685000000, 0.750000000000000, 0.538361095000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.512385685000000, 0.750000000000000, 0.538361095000000 ] mass: 18.998403 reduced_to: 45 - symbol: K # 49 coordinates: [ 0.019221190000000, 0.250000000000000, 0.245169065000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 50 coordinates: [ 0.519221190000000, 0.250000000000000, 0.245169065000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 51 coordinates: [ 0.019221190000000, 0.250000000000000, 0.745169065000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 52 coordinates: [ 0.519221190000000, 0.250000000000000, 0.745169065000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 53 coordinates: [ 0.230778810000000, 0.750000000000000, 0.495169065000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 54 coordinates: [ 0.730778810000000, 0.750000000000000, 0.495169065000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 55 coordinates: [ 0.230778810000000, 0.750000000000000, 0.995169065000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 56 coordinates: [ 0.730778810000000, 0.750000000000000, 0.995169065000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 57 coordinates: [ 0.269221190000000, 0.250000000000000, 0.004830935000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 58 coordinates: [ 0.769221190000000, 0.250000000000000, 0.004830935000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 59 coordinates: [ 0.269221190000000, 0.250000000000000, 0.504830935000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 60 coordinates: [ 0.769221190000000, 0.250000000000000, 0.504830935000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 61 coordinates: [ 0.480778810000000, 0.750000000000000, 0.254830935000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 62 coordinates: [ 0.980778810000000, 0.750000000000000, 0.254830935000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 63 coordinates: [ 0.480778810000000, 0.750000000000000, 0.754830935000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 64 coordinates: [ 0.980778810000000, 0.750000000000000, 0.754830935000000 ] mass: 39.098300 reduced_to: 61 - symbol: Ca # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 68 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 71 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 72 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 73 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 74 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 77 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 77 - symbol: Ca # 78 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 77 - symbol: Ca # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 77 - symbol: Ca # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 77born_effective_charge:- # 1 (F) - [ -1.293127730000000, 0.024240980000000, -0.335470080000000 ] - [ 0.020629370000000, -0.942838880000000, 0.004325470000000 ] - [ -0.333677900000000, 0.006192910000000, -1.270368040000000 ]- # 2 (F) - [ -1.293127730000000, 0.024240980000000, 0.335470080000000 ] - [ 0.020629370000000, -0.942838880000000, -0.004325470000000 ] - [ 0.333677900000000, -0.006192910000000, -1.270368040000000 ]- # 3 (F) - [ -1.293127730000000, -0.024240980000000, 0.335470080000000 ] - [ -0.020629370000000, -0.942838880000000, 0.004325470000000 ] - [ 0.333677900000000, 0.006192910000000, -1.270368040000000 ]- # 4 (F) - [ -1.293127730000000, -0.024240980000000, -0.335470080000000 ] - [ -0.020629370000000, -0.942838880000000, -0.004325470000000 ] - [ -0.333677900000000, -0.006192910000000, -1.270368040000000 ]- # 5 (F) - [ -1.293127730000000, 0.024240980000000, -0.335470080000000 ] - [ 0.020629370000000, -0.942838880000000, 0.004325470000000 ] - [ -0.333677900000000, 0.006192910000000, -1.270368040000000 ]- # 6 (F) - [ -1.293127730000000, 0.024240980000000, 0.335470080000000 ] - [ 0.020629370000000, -0.942838880000000, -0.004325470000000 ] - [ 0.333677900000000, -0.006192910000000, -1.270368040000000 ]- # 7 (F) - [ -1.293127730000000, -0.024240980000000, 0.335470080000000 ] - [ -0.020629370000000, -0.942838880000000, 0.004325470000000 ] - [ 0.333677900000000, 0.006192910000000, -1.270368040000000 ]- # 8 (F) - [ -1.293127730000000, -0.024240980000000, -0.335470080000000 ] - [ -0.020629370000000, -0.942838880000000, -0.004325470000000 ] - [ -0.333677900000000, -0.006192910000000, -1.270368040000000 ]- # 9 (F) - [ -0.915776660000000, 0.000000000000000, 0.026762480000000 ] - [ 0.000000000000000, -1.618056770000000, 0.000000000000000 ] - [ 0.019902730000000, 0.000000000000000, -0.974590890000000 ]- # 10 (F) - [ -0.915776660000000, 0.000000000000000, -0.026762480000000 ] - [ 0.000000000000000, -1.618056770000000, 0.000000000000000 ] - [ -0.019902730000000, 0.000000000000000, -0.974590890000000 ]- # 11 (F) - [ -0.915776660000000, 0.000000000000000, -0.026762480000000 ] - [ 0.000000000000000, -1.618056770000000, 0.000000000000000 ] - [ -0.019902730000000, 0.000000000000000, -0.974590890000000 ]- # 12 (F) - [ -0.915776660000000, 0.000000000000000, 0.026762480000000 ] - [ 0.000000000000000, -1.618056770000000, 0.000000000000000 ] - [ 0.019902730000000, 0.000000000000000, -0.974590890000000 ]- # 13 (K) - [ 1.168007800000000, 0.000000000000000, 0.035335150000000 ] - [ 0.000000000000000, 1.160322450000000, 0.000000000000000 ] - [ 0.034329310000000, 0.000000000000000, 1.180962400000000 ]- # 14 (K) - [ 1.168007800000000, 0.000000000000000, -0.035335150000000 ] - [ 0.000000000000000, 1.160322450000000, 0.000000000000000 ] - [ -0.034329310000000, 0.000000000000000, 1.180962400000000 ]- # 15 (K) - [ 1.168007800000000, 0.000000000000000, -0.035335150000000 ] - [ 0.000000000000000, 1.160322450000000, 0.000000000000000 ] - [ -0.034329310000000, 0.000000000000000, 1.180962400000000 ]- # 16 (K) - [ 1.168007800000000, 0.000000000000000, 0.035335150000000 ] - [ 0.000000000000000, 1.160322450000000, 0.000000000000000 ] - [ 0.034329310000000, 0.000000000000000, 1.180962400000000 ]- # 17 (Ca) - [ 2.334024340000000, -0.042964210000000, -0.014054040000000 ] - [ -0.051509780000000, 2.343412080000000, -0.019459450000000 ] - [ 0.037768820000000, 0.065509790000000, 2.334364580000000 ]- # 18 (Ca) - [ 2.334024340000000, -0.042964210000000, 0.014054040000000 ] - [ -0.051509780000000, 2.343412080000000, 0.019459450000000 ] - [ -0.037768820000000, -0.065509790000000, 2.334364580000000 ]- # 19 (Ca) - [ 2.334024340000000, 0.042964210000000, 0.014054040000000 ] - [ 0.051509780000000, 2.343412080000000, -0.019459450000000 ] - [ -0.037768820000000, 0.065509790000000, 2.334364580000000 ]- # 20 (Ca) - [ 2.334024340000000, 0.042964210000000, -0.014054040000000 ] - [ 0.051509780000000, 2.343412080000000, 0.019459450000000 ] - [ 0.037768820000000, -0.065509790000000, 2.334364580000000 ]dielectric_constant: - [ 2.107355740000000, 0.000000000000000, 0.000000000000000 ] - 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