# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8085a28d-a81b-48c5-bb07-f712e4f44de3/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 KH4O2F / Pmc2_1 (26) / materials id 983327](https://mdr.nims.go.jp/datasets/961b7551-4148-45a9-816e-a497d5d15d58) ## 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: "Pmc2_1" number: 26 Hall_symbol: "P 2c -2"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.137554289999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.125947460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.688434660000000 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.601594600000000, 0.495616350000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.398405400000000, 0.995616350000000 ] mass: 39.098300 - symbol: H # 3 coordinates: [ 0.308482870000000, 0.909776220000000, 0.177010560000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.691517130000000, 0.909776220000000, 0.177010560000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.000000000000000, 0.213771700000000, 0.292553150000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.000000000000000, 0.135063250000000, 0.469609110000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.308482870000000, 0.090223780000000, 0.677010560000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.691517130000000, 0.090223780000000, 0.677010560000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.000000000000000, 0.786228300000000, 0.792553150000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.000000000000000, 0.864936750000000, 0.969609110000000 ] mass: 1.007940 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.803690520000000, 0.207808590000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.287196060000000, 0.398624610000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.196309480000000, 0.707808590000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.712803940000000, 0.898624610000000 ] mass: 15.999400 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.087130790000000, 0.115166070000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.912869210000000, 0.615166070000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.241688671594446, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.195085885644251, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.115095530913505 ] # c*unit_cell: lattice: - [ 4.137554290000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.125947460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.688434660000000 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.601594600000000, 0.495616350000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.398405400000000, 0.995616350000000 ] mass: 39.098300 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.308482870000000, 0.909776220000000, 0.177010560000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.691517130000000, 0.909776220000000, 0.177010560000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.000000000000000, 0.213771700000000, 0.292553150000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.000000000000000, 0.135063250000000, 0.469609110000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.308482870000000, 0.090223780000000, 0.677010560000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.691517130000000, 0.090223780000000, 0.677010560000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.000000000000000, 0.786228300000000, 0.792553150000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.000000000000000, 0.864936750000000, 0.969609110000000 ] mass: 1.007940 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.803690520000000, 0.207808590000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.287196060000000, 0.398624610000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.196309480000000, 0.707808590000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.712803940000000, 0.898624610000000 ] mass: 15.999400 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.087130790000000, 0.115166070000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.912869210000000, 0.615166070000000 ] mass: 18.998403 reduced_to: 16supercell: lattice: - [ 12.412662869999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.251894920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.688434660000000 ] # c points: - symbol: K # 1 coordinates: [ 0.166666666666667, 0.300797300000000, 0.495616350000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.300797300000000, 0.495616350000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.833333333333333, 0.300797300000000, 0.495616350000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.166666666666667, 0.800797300000000, 0.495616350000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.500000000000000, 0.800797300000000, 0.495616350000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.833333333333333, 0.800797300000000, 0.495616350000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.166666666666667, 0.199202700000000, 0.995616350000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.500000000000000, 0.199202700000000, 0.995616350000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 9 coordinates: [ 0.833333333333333, 0.199202700000000, 0.995616350000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 10 coordinates: [ 0.166666666666667, 0.699202700000000, 0.995616350000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 11 coordinates: [ 0.500000000000000, 0.699202700000000, 0.995616350000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 12 coordinates: [ 0.833333333333333, 0.699202700000000, 0.995616350000000 ] mass: 39.098300 reduced_to: 7 - symbol: H # 13 coordinates: [ 0.102827623333333, 0.454888110000000, 0.177010560000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.436160956666667, 0.454888110000000, 0.177010560000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 15 coordinates: [ 0.769494290000000, 0.454888110000000, 0.177010560000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 16 coordinates: [ 0.102827623333333, 0.954888110000000, 0.177010560000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.436160956666667, 0.954888110000000, 0.177010560000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 18 coordinates: [ 0.769494290000000, 0.954888110000000, 0.177010560000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 19 coordinates: [ 0.230505710000000, 0.454888110000000, 0.177010560000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.563839043333333, 0.454888110000000, 0.177010560000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 21 coordinates: [ 0.897172376666667, 0.454888110000000, 0.177010560000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 22 coordinates: [ 0.230505710000000, 0.954888110000000, 0.177010560000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 23 coordinates: [ 0.563839043333333, 0.954888110000000, 0.177010560000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 24 coordinates: [ 0.897172376666667, 0.954888110000000, 0.177010560000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.106885850000000, 0.292553150000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.333333333333333, 0.106885850000000, 0.292553150000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.666666666666667, 0.106885850000000, 0.292553150000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.000000000000000, 0.606885850000000, 0.292553150000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.333333333333333, 0.606885850000000, 0.292553150000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 30 coordinates: [ 0.666666666666667, 0.606885850000000, 0.292553150000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 31 coordinates: [ 0.000000000000000, 0.067531625000000, 0.469609110000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.333333333333333, 0.067531625000000, 0.469609110000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 33 coordinates: [ 0.666666666666667, 0.067531625000000, 0.469609110000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 34 coordinates: [ 0.000000000000000, 0.567531625000000, 0.469609110000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 35 coordinates: [ 0.333333333333333, 0.567531625000000, 0.469609110000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 36 coordinates: [ 0.666666666666667, 0.567531625000000, 0.469609110000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 37 coordinates: [ 0.102827623333333, 0.045111890000000, 0.677010560000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.436160956666667, 0.045111890000000, 0.677010560000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.769494290000000, 0.045111890000000, 0.677010560000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.102827623333333, 0.545111890000000, 0.677010560000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.436160956666667, 0.545111890000000, 0.677010560000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 42 coordinates: [ 0.769494290000000, 0.545111890000000, 0.677010560000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 43 coordinates: [ 0.230505710000000, 0.045111890000000, 0.677010560000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 44 coordinates: [ 0.563839043333333, 0.045111890000000, 0.677010560000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 45 coordinates: [ 0.897172376666667, 0.045111890000000, 0.677010560000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 46 coordinates: [ 0.230505710000000, 0.545111890000000, 0.677010560000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 47 coordinates: [ 0.563839043333333, 0.545111890000000, 0.677010560000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 48 coordinates: [ 0.897172376666667, 0.545111890000000, 0.677010560000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 49 coordinates: [ 0.000000000000000, 0.393114150000000, 0.792553150000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.333333333333333, 0.393114150000000, 0.792553150000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.666666666666667, 0.393114150000000, 0.792553150000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.000000000000000, 0.893114150000000, 0.792553150000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.333333333333333, 0.893114150000000, 0.792553150000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.666666666666667, 0.893114150000000, 0.792553150000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.000000000000000, 0.432468375000000, 0.969609110000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 56 coordinates: [ 0.333333333333333, 0.432468375000000, 0.969609110000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 57 coordinates: [ 0.666666666666667, 0.432468375000000, 0.969609110000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 58 coordinates: [ 0.000000000000000, 0.932468375000000, 0.969609110000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 59 coordinates: [ 0.333333333333333, 0.932468375000000, 0.969609110000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 60 coordinates: [ 0.666666666666667, 0.932468375000000, 0.969609110000000 ] mass: 1.007940 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.166666666666667, 0.401845260000000, 0.207808590000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.401845260000000, 0.207808590000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.833333333333333, 0.401845260000000, 0.207808590000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.166666666666667, 0.901845260000000, 0.207808590000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.500000000000000, 0.901845260000000, 0.207808590000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 66 coordinates: [ 0.833333333333333, 0.901845260000000, 0.207808590000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.143598030000000, 0.398624610000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.333333333333333, 0.143598030000000, 0.398624610000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.666666666666667, 0.143598030000000, 0.398624610000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.000000000000000, 0.643598030000000, 0.398624610000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 71 coordinates: [ 0.333333333333333, 0.643598030000000, 0.398624610000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 72 coordinates: [ 0.666666666666667, 0.643598030000000, 0.398624610000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 73 coordinates: [ 0.166666666666667, 0.098154740000000, 0.707808590000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.098154740000000, 0.707808590000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.833333333333333, 0.098154740000000, 0.707808590000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.166666666666667, 0.598154740000000, 0.707808590000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.500000000000000, 0.598154740000000, 0.707808590000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.833333333333333, 0.598154740000000, 0.707808590000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.356401970000000, 0.898624610000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.333333333333333, 0.356401970000000, 0.898624610000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.666666666666667, 0.356401970000000, 0.898624610000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.000000000000000, 0.856401970000000, 0.898624610000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 83 coordinates: [ 0.333333333333333, 0.856401970000000, 0.898624610000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 84 coordinates: [ 0.666666666666667, 0.856401970000000, 0.898624610000000 ] mass: 15.999400 reduced_to: 79 - symbol: F # 85 coordinates: [ 0.000000000000000, 0.043565395000000, 0.115166070000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 86 coordinates: [ 0.333333333333333, 0.043565395000000, 0.115166070000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 87 coordinates: [ 0.666666666666667, 0.043565395000000, 0.115166070000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 88 coordinates: [ 0.000000000000000, 0.543565395000000, 0.115166070000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 89 coordinates: [ 0.333333333333333, 0.543565395000000, 0.115166070000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 90 coordinates: [ 0.666666666666667, 0.543565395000000, 0.115166070000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 91 coordinates: [ 0.000000000000000, 0.456434605000000, 0.615166070000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 92 coordinates: [ 0.333333333333333, 0.456434605000000, 0.615166070000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 93 coordinates: [ 0.666666666666667, 0.456434605000000, 0.615166070000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 94 coordinates: [ 0.000000000000000, 0.956434605000000, 0.615166070000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 95 coordinates: [ 0.333333333333333, 0.956434605000000, 0.615166070000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 96 coordinates: [ 0.666666666666667, 0.956434605000000, 0.615166070000000 ] mass: 18.998403 reduced_to: 91born_effective_charge:- # 1 (K) - [ 1.123407220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.195020100000000, -0.003870840000000 ] - [ 0.000000000000000, 0.000651820000000, 1.101292840000000 ]- # 2 (K) - [ 1.123407220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.195020100000000, 0.003870840000000 ] - [ 0.000000000000000, -0.000651820000000, 1.101292840000000 ]- # 3 (H) - [ 0.841241370000000, -0.350498890000000, 0.191967330000000 ] - [ -0.310042340000000, 0.408704560000000, -0.050850510000000 ] - [ 0.171768210000000, -0.040485420000000, 0.364959970000000 ]- # 4 (H) - [ 0.841241370000000, 0.350498890000000, -0.191967330000000 ] - [ 0.310042340000000, 0.408704560000000, -0.050850510000000 ] - [ -0.171768210000000, -0.040485420000000, 0.364959970000000 ]- # 5 (H) - [ 0.325064600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.335488120000000, 0.279689940000000 ] - [ 0.000000000000000, 0.253177700000000, 0.984251200000000 ]- # 6 (H) - [ 0.343144570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.489701400000000, -0.343400120000000 ] - [ 0.000000000000000, -0.409555930000000, 0.742621540000000 ]- # 7 (H) - [ 0.841241370000000, 0.350498890000000, 0.191967330000000 ] - [ 0.310042340000000, 0.408704560000000, 0.050850510000000 ] - [ 0.171768210000000, 0.040485420000000, 0.364959970000000 ]- # 8 (H) - [ 0.841241370000000, -0.350498890000000, -0.191967330000000 ] - [ -0.310042340000000, 0.408704560000000, 0.050850510000000 ] - [ -0.171768210000000, 0.040485420000000, 0.364959970000000 ]- # 9 (H) - [ 0.325064600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.335488120000000, -0.279689940000000 ] - [ 0.000000000000000, -0.253177700000000, 0.984251200000000 ]- # 10 (H) - [ 0.343144570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.489701400000000, 0.343400120000000 ] - [ 0.000000000000000, 0.409555930000000, 0.742621540000000 ]- # 11 (O) - [ -1.264627050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.870329960000000, 0.012511460000000 ] - [ 0.000000000000000, -0.010260890000000, -0.957605680000000 ]- # 12 (O) - [ -0.921242110000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.865863490000000, -0.011352670000000 ] - [ 0.000000000000000, 0.067062180000000, -1.291593130000000 ]- # 13 (O) - [ -1.264627050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.870329960000000, -0.012511460000000 ] - [ 0.000000000000000, 0.010260890000000, -0.957605680000000 ]- # 14 (O) - [ -0.921242110000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.865863490000000, 0.011352670000000 ] - [ 0.000000000000000, -0.067062180000000, -1.291593130000000 ]- # 15 (F) - [ -1.288229980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.101425270000000, -0.149011660000000 ] - [ 0.000000000000000, -0.186609310000000, -1.308886700000000 ]- # 16 (F) - [ -1.288229980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.101425270000000, 0.149011660000000 ] - [ 0.000000000000000, 0.186609310000000, -1.308886700000000 ]dielectric_constant: - [ 1.968077080000000, 0.000000000000000, 0.000000000000000 ] - 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