# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bb3dc97c-f24e-4ccf-947c-fe1450f96673/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 KNa2BO3 / Pmmn (59) / materials id 8263](https://mdr.nims.go.jp/datasets/995b2400-f6ac-4bdd-97ec-6ffb95d22e19) ## 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: "Pmmn" number: 59 Hall_symbol: "P 2 2ab -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.601564650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.018698150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.584033030000000 ] # c points: - symbol: B # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.795614470000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.204385530000000 ] mass: 10.811000 - symbol: O # 3 coordinates: [ 0.286833310000000, 0.000000000000000, 0.664458120000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.213166690000000, 0.500000000000000, 0.335541880000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.043802530000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.956197470000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.786833310000000, 0.500000000000000, 0.335541880000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.713166690000000, 0.000000000000000, 0.664458120000000 ] mass: 15.999400 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.770613490000000, 0.373665560000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.229386510000000, 0.373665560000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.729386510000000, 0.626334440000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.270613490000000, 0.626334440000000 ] mass: 22.989769 - symbol: K # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.921728120000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.078271880000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.178521549331757, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.166148887197475, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.179082035265110 ] # c*unit_cell: lattice: - [ 5.601564650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.018698150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.584033030000000 ] # c points: - symbol: B # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.795614470000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.204385530000000 ] mass: 10.811000 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.286833310000000, 0.000000000000000, 0.664458120000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.213166690000000, 0.500000000000000, 0.335541880000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.043802530000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.956197470000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.786833310000000, 0.500000000000000, 0.335541880000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.713166690000000, 0.000000000000000, 0.664458120000000 ] mass: 15.999400 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.770613490000000, 0.373665560000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.229386510000000, 0.373665560000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.729386510000000, 0.626334440000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.270613490000000, 0.626334440000000 ] mass: 22.989769 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.921728120000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.078271880000000 ] mass: 39.098300 reduced_to: 14supercell: lattice: - [ 11.203129300000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.037396299999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.168066059999999 ] # c points: - symbol: B # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.397807235000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.397807235000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.397807235000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.397807235000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.897807235000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.897807235000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.897807235000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.897807235000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.102192765000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.102192765000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.102192765000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.102192765000000 ] mass: 10.811000 reduced_to: 9 - 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symbol: O # 22 coordinates: [ 0.643416655000000, 0.000000000000000, 0.832229060000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.143416655000000, 0.500000000000000, 0.832229060000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.643416655000000, 0.500000000000000, 0.832229060000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.106583345000000, 0.250000000000000, 0.167770940000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.606583345000000, 0.250000000000000, 0.167770940000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.106583345000000, 0.750000000000000, 0.167770940000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.606583345000000, 0.750000000000000, 0.167770940000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.106583345000000, 0.250000000000000, 0.667770940000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.606583345000000, 0.250000000000000, 0.667770940000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.106583345000000, 0.750000000000000, 0.667770940000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.606583345000000, 0.750000000000000, 0.667770940000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.021901265000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.021901265000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.021901265000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.021901265000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.521901265000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.521901265000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.521901265000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.521901265000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.478098735000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.478098735000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.478098735000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.478098735000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.250000000000000, 0.978098735000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.978098735000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.750000000000000, 0.978098735000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.978098735000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.393416655000000, 0.250000000000000, 0.167770940000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.893416655000000, 0.250000000000000, 0.167770940000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.393416655000000, 0.750000000000000, 0.167770940000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.893416655000000, 0.750000000000000, 0.167770940000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.393416655000000, 0.250000000000000, 0.667770940000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.893416655000000, 0.250000000000000, 0.667770940000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.393416655000000, 0.750000000000000, 0.667770940000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.893416655000000, 0.750000000000000, 0.667770940000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.356583345000000, 0.000000000000000, 0.332229060000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.856583345000000, 0.000000000000000, 0.332229060000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.356583345000000, 0.500000000000000, 0.332229060000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.856583345000000, 0.500000000000000, 0.332229060000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.356583345000000, 0.000000000000000, 0.832229060000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.856583345000000, 0.000000000000000, 0.832229060000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.356583345000000, 0.500000000000000, 0.832229060000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.856583345000000, 0.500000000000000, 0.832229060000000 ] mass: 15.999400 reduced_to: 57 - symbol: Na # 65 coordinates: [ 0.250000000000000, 0.385306745000000, 0.186832780000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.750000000000000, 0.385306745000000, 0.186832780000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.250000000000000, 0.885306745000000, 0.186832780000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.750000000000000, 0.885306745000000, 0.186832780000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.250000000000000, 0.385306745000000, 0.686832780000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 70 coordinates: [ 0.750000000000000, 0.385306745000000, 0.686832780000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 71 coordinates: [ 0.250000000000000, 0.885306745000000, 0.686832780000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 72 coordinates: [ 0.750000000000000, 0.885306745000000, 0.686832780000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 73 coordinates: [ 0.250000000000000, 0.114693255000000, 0.186832780000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 74 coordinates: [ 0.750000000000000, 0.114693255000000, 0.186832780000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.250000000000000, 0.614693255000000, 0.186832780000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.750000000000000, 0.614693255000000, 0.186832780000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.250000000000000, 0.114693255000000, 0.686832780000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 78 coordinates: [ 0.750000000000000, 0.114693255000000, 0.686832780000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 79 coordinates: [ 0.250000000000000, 0.614693255000000, 0.686832780000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 80 coordinates: [ 0.750000000000000, 0.614693255000000, 0.686832780000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 81 coordinates: [ 0.000000000000000, 0.364693255000000, 0.313167220000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 82 coordinates: [ 0.500000000000000, 0.364693255000000, 0.313167220000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 83 coordinates: [ 0.000000000000000, 0.864693255000000, 0.313167220000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 84 coordinates: [ 0.500000000000000, 0.864693255000000, 0.313167220000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 85 coordinates: [ 0.000000000000000, 0.364693255000000, 0.813167220000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 86 coordinates: [ 0.500000000000000, 0.364693255000000, 0.813167220000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 87 coordinates: [ 0.000000000000000, 0.864693255000000, 0.813167220000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 88 coordinates: [ 0.500000000000000, 0.864693255000000, 0.813167220000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 89 coordinates: [ 0.000000000000000, 0.135306745000000, 0.313167220000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 90 coordinates: [ 0.500000000000000, 0.135306745000000, 0.313167220000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 91 coordinates: [ 0.000000000000000, 0.635306745000000, 0.313167220000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 92 coordinates: [ 0.500000000000000, 0.635306745000000, 0.313167220000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 93 coordinates: [ 0.000000000000000, 0.135306745000000, 0.813167220000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 94 coordinates: [ 0.500000000000000, 0.135306745000000, 0.813167220000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 95 coordinates: [ 0.000000000000000, 0.635306745000000, 0.813167220000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 96 coordinates: [ 0.500000000000000, 0.635306745000000, 0.813167220000000 ] mass: 22.989769 reduced_to: 89 - symbol: K # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.460864060000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.460864060000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.460864060000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.460864060000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.960864060000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.960864060000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.960864060000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.960864060000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.039135940000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.039135940000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.039135940000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.039135940000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.539135940000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.539135940000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.539135940000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.539135940000000 ] mass: 39.098300 reduced_to: 105born_effective_charge:- # 1 (B) - [ 2.422389010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.101458680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.365704500000000 ]- # 2 (B) - [ 2.422389010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.101458680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.365704500000000 ]- # 3 (O) - [ -2.105600490000000, 0.000000000000000, -0.390526030000000 ] - [ 0.000000000000000, -1.073770380000000, 0.000000000000000 ] - [ -0.426361490000000, 0.000000000000000, -1.587440160000000 ]- # 4 (O) - [ -2.105600490000000, 0.000000000000000, -0.390526030000000 ] - [ 0.000000000000000, -1.073770380000000, 0.000000000000000 ] - [ -0.426361490000000, 0.000000000000000, -1.587440160000000 ]- # 5 (O) - [ -1.401688700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.147799630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.327829700000000 ]- # 6 (O) - [ -1.401688700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.147799630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.327829700000000 ]- # 7 (O) - [ -2.105600490000000, 0.000000000000000, 0.390526030000000 ] - [ 0.000000000000000, -1.073770380000000, 0.000000000000000 ] - [ 0.426361490000000, 0.000000000000000, -1.587440160000000 ]- # 8 (O) - [ -2.105600490000000, 0.000000000000000, 0.390526030000000 ] - [ 0.000000000000000, -1.073770380000000, 0.000000000000000 ] - [ 0.426361490000000, 0.000000000000000, -1.587440160000000 ]- # 9 (Na) - [ 0.954831980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.006727530000000, 0.080969880000000 ] - [ 0.000000000000000, 0.081164530000000, 1.050781270000000 ]- # 10 (Na) - [ 0.954831980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.006727530000000, -0.080969880000000 ] - [ 0.000000000000000, -0.081164530000000, 1.050781270000000 ]- # 11 (Na) - [ 0.954831980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.006727530000000, 0.080969880000000 ] - [ 0.000000000000000, 0.081164530000000, 1.050781270000000 ]- # 12 (Na) - [ 0.954831980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.006727530000000, -0.080969880000000 ] - [ 0.000000000000000, -0.081164530000000, 1.050781270000000 ]- # 13 (K) - [ 1.280836710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.180426660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.035442980000000 ]- # 14 (K) - [ 1.280836710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.180426660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.035442980000000 ]dielectric_constant: - [ 2.602818370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.375205920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.630618600000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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