# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b6069791-5404-4a2a-b266-c0bf59a7c294/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 Na3ScF6 / P2_1/c (14) / materials id 4185](https://mdr.nims.go.jp/datasets/7903cea4-fb37-41b9-ac0f-3b5db1d8ddd1) ## 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/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.572377960000000, 0.000000000000000, 0.007992110000000 ] # a - [ 0.000000000000000, 5.812842930000000, 0.000000000000000 ] # b - [ -5.447307270000000, 0.000000000000000, 8.084358269999999 ] # c points: - symbol: F # 1 coordinates: [ 0.751301770000000, 0.784757010000000, 0.080115120000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.248698230000000, 0.284757010000000, 0.419884880000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.248698230000000, 0.215242990000000, 0.919884880000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.751301770000000, 0.715242990000000, 0.580115120000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.150051920000000, 0.679233260000000, 0.946465640000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.849948080000000, 0.179233260000000, 0.553534360000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.849948080000000, 0.320766740000000, 0.053534360000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.150051920000000, 0.820766740000000, 0.446465640000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.395881160000000, 0.931341860000000, 0.269533340000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.604118840000000, 0.431341860000000, 0.230466660000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.604118840000000, 0.068658140000000, 0.730466660000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.395881160000000, 0.568658140000000, 0.769533340000000 ] mass: 18.998403 - symbol: Na # 13 coordinates: [ 0.777411460000000, 0.443336240000000, 0.760005400000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.222588540000000, 0.943336240000000, 0.739994600000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.222588540000000, 0.556663760000000, 0.239994600000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.777411460000000, 0.056663760000000, 0.260005400000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Sc # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 - symbol: Sc # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reciprocal_lattice: # without 2pi - [ 0.179283339995994, 0.000000000000000, 0.120802592949664 ] # a* - [ 0.000000000000000, 0.172032861035865, 0.000000000000000 ] # b* - [ -0.000177237589746, 0.000000000000000, 0.123576231906514 ] # c*unit_cell: lattice: - [ 5.572377960000000, 0.000000000000000, 0.007992110000000 ] # a - [ 0.000000000000000, 5.812842930000000, 0.000000000000000 ] # b - [ -5.447307270000000, 0.000000000000000, 8.084358269999999 ] # c points: - symbol: F # 1 coordinates: [ 0.751301770000000, 0.784757010000000, 0.080115120000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.248698230000000, 0.284757010000000, 0.419884880000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.248698230000000, 0.215242990000000, 0.919884880000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.751301770000000, 0.715242990000000, 0.580115120000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.150051920000000, 0.679233260000000, 0.946465640000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.849948080000000, 0.179233260000000, 0.553534360000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.849948080000000, 0.320766740000000, 0.053534360000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.150051920000000, 0.820766740000000, 0.446465640000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.395881160000000, 0.931341860000000, 0.269533340000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.604118840000000, 0.431341860000000, 0.230466660000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.604118840000000, 0.068658140000000, 0.730466660000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.395881160000000, 0.568658140000000, 0.769533340000000 ] mass: 18.998403 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.777411460000000, 0.443336240000000, 0.760005400000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.222588540000000, 0.943336240000000, 0.739994600000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.222588540000000, 0.556663760000000, 0.239994600000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.777411460000000, 0.056663760000000, 0.260005400000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 18 - symbol: Sc # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 19 - symbol: Sc # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 20supercell: lattice: - [ 11.144755920000000, 0.000000000000000, 0.015984220000000 ] # a - [ 0.000000000000000, 11.625685860000001, 0.000000000000000 ] # b - [ -5.447307270000000, 0.000000000000000, 8.084358269999999 ] # c points: - symbol: F # 1 coordinates: [ 0.375650885000000, 0.392378505000000, 0.080115120000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.875650885000000, 0.392378505000000, 0.080115120000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.375650885000000, 0.892378505000000, 0.080115120000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.875650885000000, 0.892378505000000, 0.080115120000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.124349115000000, 0.142378505000000, 0.419884880000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.624349115000000, 0.142378505000000, 0.419884880000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.124349115000000, 0.642378505000000, 0.419884880000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.624349115000000, 0.642378505000000, 0.419884880000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.124349115000000, 0.107621495000000, 0.919884880000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.624349115000000, 0.107621495000000, 0.919884880000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.124349115000000, 0.607621495000000, 0.919884880000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.624349115000000, 0.607621495000000, 0.919884880000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.375650885000000, 0.357621495000000, 0.580115120000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.875650885000000, 0.357621495000000, 0.580115120000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.375650885000000, 0.857621495000000, 0.580115120000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.875650885000000, 0.857621495000000, 0.580115120000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.075025960000000, 0.339616630000000, 0.946465640000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.575025960000000, 0.339616630000000, 0.946465640000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.075025960000000, 0.839616630000000, 0.946465640000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.575025960000000, 0.839616630000000, 0.946465640000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.424974040000000, 0.089616630000000, 0.553534360000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.924974040000000, 0.089616630000000, 0.553534360000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.424974040000000, 0.589616630000000, 0.553534360000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 24 coordinates: [ 0.924974040000000, 0.589616630000000, 0.553534360000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 25 coordinates: [ 0.424974040000000, 0.160383370000000, 0.053534360000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.924974040000000, 0.160383370000000, 0.053534360000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.424974040000000, 0.660383370000000, 0.053534360000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.924974040000000, 0.660383370000000, 0.053534360000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.075025960000000, 0.410383370000000, 0.446465640000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.575025960000000, 0.410383370000000, 0.446465640000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.075025960000000, 0.910383370000000, 0.446465640000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.575025960000000, 0.910383370000000, 0.446465640000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.197940580000000, 0.465670930000000, 0.269533340000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.697940580000000, 0.465670930000000, 0.269533340000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.197940580000000, 0.965670930000000, 0.269533340000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.697940580000000, 0.965670930000000, 0.269533340000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.302059420000000, 0.215670930000000, 0.230466660000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.802059420000000, 0.215670930000000, 0.230466660000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.302059420000000, 0.715670930000000, 0.230466660000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.802059420000000, 0.715670930000000, 0.230466660000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.302059420000000, 0.034329070000000, 0.730466660000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.802059420000000, 0.034329070000000, 0.730466660000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.302059420000000, 0.534329070000000, 0.730466660000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.802059420000000, 0.534329070000000, 0.730466660000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.197940580000000, 0.284329070000000, 0.769533340000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.697940580000000, 0.284329070000000, 0.769533340000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.197940580000000, 0.784329070000000, 0.769533340000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.697940580000000, 0.784329070000000, 0.769533340000000 ] mass: 18.998403 reduced_to: 45 - symbol: Na # 49 coordinates: [ 0.388705730000000, 0.221668120000000, 0.760005400000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.888705730000000, 0.221668120000000, 0.760005400000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.388705730000000, 0.721668120000000, 0.760005400000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.888705730000000, 0.721668120000000, 0.760005400000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.111294270000000, 0.471668120000000, 0.739994600000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.611294270000000, 0.471668120000000, 0.739994600000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.111294270000000, 0.971668120000000, 0.739994600000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.611294270000000, 0.971668120000000, 0.739994600000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.111294270000000, 0.278331880000000, 0.239994600000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.611294270000000, 0.278331880000000, 0.239994600000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.111294270000000, 0.778331880000000, 0.239994600000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.611294270000000, 0.778331880000000, 0.239994600000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.388705730000000, 0.028331880000000, 0.260005400000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.888705730000000, 0.028331880000000, 0.260005400000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.388705730000000, 0.528331880000000, 0.260005400000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.888705730000000, 0.528331880000000, 0.260005400000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Sc # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 77 - symbol: Sc # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 77 - symbol: Sc # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 77 - symbol: Sc # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 77born_effective_charge:- # 1 (F) - [ -1.009728980000000, -0.313198050000000, -0.148656280000000 ] - [ -0.312414250000000, -1.377362080000000, -0.237162780000000 ] - [ -0.148464370000000, -0.229586190000000, -0.907622050000000 ]- # 2 (F) - [ -1.009728980000000, 0.313198050000000, -0.148656280000000 ] - [ 0.312414250000000, -1.377362080000000, 0.237162780000000 ] - [ -0.148464370000000, 0.229586190000000, -0.907622050000000 ]- # 3 (F) - [ -1.009728980000000, -0.313198050000000, -0.148656280000000 ] - [ -0.312414250000000, -1.377362080000000, -0.237162780000000 ] - [ -0.148464370000000, -0.229586190000000, -0.907622050000000 ]- # 4 (F) - [ -1.009728980000000, 0.313198050000000, -0.148656280000000 ] - [ 0.312414250000000, -1.377362080000000, 0.237162780000000 ] - [ -0.148464370000000, 0.229586190000000, -0.907622050000000 ]- # 5 (F) - [ -1.379934990000000, 0.336014450000000, -0.125742480000000 ] - [ 0.345168200000000, -1.035461290000000, 0.106122630000000 ] - [ -0.126850630000000, 0.079833300000000, -0.864887700000000 ]- # 6 (F) - [ -1.379934990000000, -0.336014450000000, -0.125742480000000 ] - [ -0.345168200000000, -1.035461290000000, -0.106122630000000 ] - [ -0.126850630000000, -0.079833300000000, -0.864887700000000 ]- # 7 (F) - [ -1.379934990000000, 0.336014450000000, -0.125742480000000 ] - [ 0.345168200000000, -1.035461290000000, 0.106122630000000 ] - [ -0.126850630000000, 0.079833300000000, -0.864887700000000 ]- # 8 (F) - [ -1.379934990000000, -0.336014450000000, -0.125742480000000 ] - [ -0.345168200000000, -1.035461290000000, -0.106122630000000 ] - [ -0.126850630000000, -0.079833300000000, -0.864887700000000 ]- # 9 (F) - [ -0.918840480000000, 0.034201700000000, 0.241862620000000 ] - [ 0.011152410000000, -0.838812260000000, -0.167839680000000 ] - [ 0.241909060000000, -0.153015870000000, -1.494807050000000 ]- # 10 (F) - [ -0.918840480000000, -0.034201700000000, 0.241862620000000 ] - [ -0.011152410000000, -0.838812260000000, 0.167839680000000 ] - [ 0.241909060000000, 0.153015870000000, -1.494807050000000 ]- # 11 (F) - [ -0.918840480000000, 0.034201700000000, 0.241862620000000 ] - [ 0.011152410000000, -0.838812260000000, -0.167839680000000 ] - [ 0.241909060000000, -0.153015870000000, -1.494807050000000 ]- # 12 (F) - [ -0.918840480000000, -0.034201700000000, 0.241862620000000 ] - [ -0.011152410000000, -0.838812260000000, 0.167839680000000 ] - [ 0.241909060000000, 0.153015870000000, -1.494807050000000 ]- # 13 (Na) - [ 1.080706270000000, 0.005433510000000, 0.030203830000000 ] - [ 0.035841840000000, 1.066880340000000, 0.015473000000000 ] - [ -0.015102500000000, 0.059308680000000, 1.074439090000000 ]- # 14 (Na) - [ 1.080706270000000, -0.005433510000000, 0.030203830000000 ] - [ -0.035841840000000, 1.066880340000000, -0.015473000000000 ] - [ -0.015102500000000, -0.059308680000000, 1.074439090000000 ]- # 15 (Na) - [ 1.080706270000000, 0.005433510000000, 0.030203830000000 ] - [ 0.035841840000000, 1.066880340000000, 0.015473000000000 ] - [ -0.015102500000000, 0.059308680000000, 1.074439090000000 ]- # 16 (Na) - [ 1.080706270000000, -0.005433510000000, 0.030203830000000 ] - [ -0.035841840000000, 1.066880340000000, -0.015473000000000 ] - [ -0.015102500000000, -0.059308680000000, 1.074439090000000 ]- # 17 (Na) - [ 1.092515140000000, 0.042663430000000, -0.063379380000000 ] - [ -0.050057870000000, 1.125931390000000, 0.013181140000000 ] - [ 0.067005720000000, 0.047411600000000, 1.104966490000000 ]- # 18 (Na) - [ 1.092515140000000, -0.042663430000000, -0.063379380000000 ] - [ 0.050057870000000, 1.125931390000000, -0.013181140000000 ] - [ 0.067005720000000, -0.047411600000000, 1.104966490000000 ]- # 19 (Sc) - [ 3.363081240000000, 0.046220750000000, 0.068043980000000 ] - [ 0.001424030000000, 3.243579210000000, -0.043450310000000 ] - [ 0.030011160000000, 0.008243610000000, 3.280788910000000 ]- # 20 (Sc) - [ 3.363081240000000, -0.046220750000000, 0.068043980000000 ] - [ -0.001424030000000, 3.243579210000000, 0.043450310000000 ] - [ 0.030011160000000, -0.008243610000000, 3.280788910000000 ]dielectric_constant: - 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