# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a87acb5d-3937-48ad-bd8d-18614b09d8ea/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 KNO3 / Pnma (62) / materials id 9475](https://mdr.nims.go.jp/datasets/ddafe94b-d937-4f3c-8e76-9f688ad8211a) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.533453290000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.610062230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.822148080000000 ] # c points: - symbol: N # 1 coordinates: [ 0.346783780000000, 0.750000000000000, 0.365483360000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.653216220000000, 0.250000000000000, 0.634516640000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.153216220000000, 0.250000000000000, 0.865483360000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.846783780000000, 0.750000000000000, 0.134516640000000 ] mass: 14.006700 - symbol: O # 5 coordinates: [ 0.200562510000000, 0.055156050000000, 0.943042820000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.799437490000000, 0.555156050000000, 0.056957180000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.299437490000000, 0.944843950000000, 0.443042820000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.700562510000000, 0.444843950000000, 0.556957180000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.943805870000000, 0.750000000000000, 0.284502520000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.056194130000000, 0.250000000000000, 0.715497480000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.556194130000000, 0.250000000000000, 0.784502520000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.443805870000000, 0.750000000000000, 0.215497480000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.799437490000000, 0.944843950000000, 0.056957180000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.200562510000000, 0.444843950000000, 0.943042820000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.700562510000000, 0.055156050000000, 0.556957180000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.299437490000000, 0.555156050000000, 0.443042820000000 ] mass: 15.999400 - symbol: K # 17 coordinates: [ 0.485701550000000, 0.750000000000000, 0.810642920000000 ] mass: 39.098300 - symbol: K # 18 coordinates: [ 0.514298450000000, 0.250000000000000, 0.189357080000000 ] mass: 39.098300 - symbol: K # 19 coordinates: [ 0.014298450000000, 0.250000000000000, 0.310642920000000 ] mass: 39.098300 - symbol: K # 20 coordinates: [ 0.985701550000000, 0.750000000000000, 0.689357080000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.132741249133039, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.178251142144639, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.146581397570602 ] # c*unit_cell: lattice: - [ 7.533453290000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.610062230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.822148080000000 ] # c points: - symbol: N # 1 coordinates: [ 0.346783780000000, 0.750000000000000, 0.365483360000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.653216220000000, 0.250000000000000, 0.634516640000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.153216220000000, 0.250000000000000, 0.865483360000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.846783780000000, 0.750000000000000, 0.134516640000000 ] mass: 14.006700 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.200562510000000, 0.055156050000000, 0.943042820000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.799437490000000, 0.555156050000000, 0.056957180000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.299437490000000, 0.944843950000000, 0.443042820000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.700562510000000, 0.444843950000000, 0.556957180000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.943805870000000, 0.750000000000000, 0.284502520000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.056194130000000, 0.250000000000000, 0.715497480000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.556194130000000, 0.250000000000000, 0.784502520000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.443805870000000, 0.750000000000000, 0.215497480000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.799437490000000, 0.944843950000000, 0.056957180000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.200562510000000, 0.444843950000000, 0.943042820000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.700562510000000, 0.055156050000000, 0.556957180000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.299437490000000, 0.555156050000000, 0.443042820000000 ] mass: 15.999400 reduced_to: 16 - symbol: K # 17 coordinates: [ 0.485701550000000, 0.750000000000000, 0.810642920000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.514298450000000, 0.250000000000000, 0.189357080000000 ] mass: 39.098300 reduced_to: 18 - symbol: K # 19 coordinates: [ 0.014298450000000, 0.250000000000000, 0.310642920000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.985701550000000, 0.750000000000000, 0.689357080000000 ] mass: 39.098300 reduced_to: 20supercell: lattice: - [ 7.533453290000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.220124459999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.644296160000000 ] # c points: - symbol: N # 1 coordinates: [ 0.346783780000000, 0.375000000000000, 0.182741680000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.346783780000000, 0.875000000000000, 0.182741680000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.346783780000000, 0.375000000000000, 0.682741680000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.346783780000000, 0.875000000000000, 0.682741680000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.653216220000000, 0.125000000000000, 0.317258320000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.653216220000000, 0.625000000000000, 0.317258320000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 7 coordinates: [ 0.653216220000000, 0.125000000000000, 0.817258320000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 8 coordinates: [ 0.653216220000000, 0.625000000000000, 0.817258320000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 9 coordinates: [ 0.153216220000000, 0.125000000000000, 0.432741680000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.153216220000000, 0.625000000000000, 0.432741680000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 11 coordinates: [ 0.153216220000000, 0.125000000000000, 0.932741680000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 12 coordinates: [ 0.153216220000000, 0.625000000000000, 0.932741680000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 13 coordinates: [ 0.846783780000000, 0.375000000000000, 0.067258320000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.846783780000000, 0.875000000000000, 0.067258320000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 15 coordinates: [ 0.846783780000000, 0.375000000000000, 0.567258320000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 16 coordinates: [ 0.846783780000000, 0.875000000000000, 0.567258320000000 ] mass: 14.006700 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.200562510000000, 0.027578025000000, 0.471521410000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.200562510000000, 0.527578025000000, 0.471521410000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.200562510000000, 0.027578025000000, 0.971521410000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.200562510000000, 0.527578025000000, 0.971521410000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.799437490000000, 0.277578025000000, 0.028478590000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.799437490000000, 0.777578025000000, 0.028478590000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.799437490000000, 0.277578025000000, 0.528478590000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.799437490000000, 0.777578025000000, 0.528478590000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.299437490000000, 0.472421975000000, 0.221521410000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.299437490000000, 0.972421975000000, 0.221521410000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.299437490000000, 0.472421975000000, 0.721521410000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.299437490000000, 0.972421975000000, 0.721521410000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.700562510000000, 0.222421975000000, 0.278478590000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.700562510000000, 0.722421975000000, 0.278478590000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.700562510000000, 0.222421975000000, 0.778478590000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.700562510000000, 0.722421975000000, 0.778478590000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.943805870000000, 0.375000000000000, 0.142251260000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.943805870000000, 0.875000000000000, 0.142251260000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.943805870000000, 0.375000000000000, 0.642251260000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.943805870000000, 0.875000000000000, 0.642251260000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.056194130000000, 0.125000000000000, 0.357748740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.056194130000000, 0.625000000000000, 0.357748740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.056194130000000, 0.125000000000000, 0.857748740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.056194130000000, 0.625000000000000, 0.857748740000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.556194130000000, 0.125000000000000, 0.392251260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.556194130000000, 0.625000000000000, 0.392251260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.556194130000000, 0.125000000000000, 0.892251260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.556194130000000, 0.625000000000000, 0.892251260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.443805870000000, 0.375000000000000, 0.107748740000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.443805870000000, 0.875000000000000, 0.107748740000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.443805870000000, 0.375000000000000, 0.607748740000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.443805870000000, 0.875000000000000, 0.607748740000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.799437490000000, 0.472421975000000, 0.028478590000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.799437490000000, 0.972421975000000, 0.028478590000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.799437490000000, 0.472421975000000, 0.528478590000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.799437490000000, 0.972421975000000, 0.528478590000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.200562510000000, 0.222421975000000, 0.471521410000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.200562510000000, 0.722421975000000, 0.471521410000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.200562510000000, 0.222421975000000, 0.971521410000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.200562510000000, 0.722421975000000, 0.971521410000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.700562510000000, 0.027578025000000, 0.278478590000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.700562510000000, 0.527578025000000, 0.278478590000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.700562510000000, 0.027578025000000, 0.778478590000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.700562510000000, 0.527578025000000, 0.778478590000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.299437490000000, 0.277578025000000, 0.221521410000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.299437490000000, 0.777578025000000, 0.221521410000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.299437490000000, 0.277578025000000, 0.721521410000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.299437490000000, 0.777578025000000, 0.721521410000000 ] mass: 15.999400 reduced_to: 61 - symbol: K # 65 coordinates: [ 0.485701550000000, 0.375000000000000, 0.405321460000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 66 coordinates: [ 0.485701550000000, 0.875000000000000, 0.405321460000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 67 coordinates: [ 0.485701550000000, 0.375000000000000, 0.905321460000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 68 coordinates: [ 0.485701550000000, 0.875000000000000, 0.905321460000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 69 coordinates: [ 0.514298450000000, 0.125000000000000, 0.094678540000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 70 coordinates: [ 0.514298450000000, 0.625000000000000, 0.094678540000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 71 coordinates: [ 0.514298450000000, 0.125000000000000, 0.594678540000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 72 coordinates: [ 0.514298450000000, 0.625000000000000, 0.594678540000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 73 coordinates: [ 0.014298450000000, 0.125000000000000, 0.155321460000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 74 coordinates: [ 0.014298450000000, 0.625000000000000, 0.155321460000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 75 coordinates: [ 0.014298450000000, 0.125000000000000, 0.655321460000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 76 coordinates: [ 0.014298450000000, 0.625000000000000, 0.655321460000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 77 coordinates: [ 0.985701550000000, 0.375000000000000, 0.344678540000000 ] mass: 39.098300 reduced_to: 77 - symbol: K # 78 coordinates: [ 0.985701550000000, 0.875000000000000, 0.344678540000000 ] mass: 39.098300 reduced_to: 77 - symbol: K # 79 coordinates: [ 0.985701550000000, 0.375000000000000, 0.844678540000000 ] mass: 39.098300 reduced_to: 77 - symbol: K # 80 coordinates: [ 0.985701550000000, 0.875000000000000, 0.844678540000000 ] mass: 39.098300 reduced_to: 77born_effective_charge:- # 1 (N) - [ 0.926420820000000, 0.000000000000000, -1.138365510000000 ] - [ 0.000000000000000, 2.797707970000000, 0.000000000000000 ] - [ -1.075520330000000, 0.000000000000000, 1.729375840000000 ]- # 2 (N) - [ 0.926420820000000, 0.000000000000000, -1.138365510000001 ] - [ 0.000000000000000, 2.797707970000000, 0.000000000000000 ] - [ -1.075520330000000, 0.000000000000000, 1.729375840000001 ]- # 3 (N) - [ 0.926420820000000, 0.000000000000000, 1.138365510000001 ] - [ 0.000000000000000, 2.797707970000000, 0.000000000000000 ] - [ 1.075520330000000, 0.000000000000000, 1.729375840000001 ]- # 4 (N) - [ 0.926420820000000, 0.000000000000000, 1.138365510000001 ] - [ 0.000000000000000, 2.797707970000000, 0.000000000000000 ] - [ 1.075520330000000, 0.000000000000000, 1.729375840000001 ]- # 5 (O) - [ -0.647179110000000, 0.282522310000000, -0.250552400000000 ] - [ 0.279531910000000, -1.638333780000000, 0.392110220000000 ] - [ -0.236226770000000, 0.358904490000000, -0.798726540000000 ]- # 6 (O) - [ -0.647179110000000, -0.282522310000000, -0.250552400000000 ] - [ -0.279531910000000, -1.638333780000000, -0.392110220000000 ] - [ -0.236226770000000, -0.358904490000000, -0.798726540000000 ]- # 7 (O) - [ -0.647179110000000, 0.282522310000000, 0.250552400000000 ] - [ 0.279531910000000, -1.638333780000000, -0.392110220000000 ] - [ 0.236226770000000, -0.358904490000000, -0.798726540000000 ]- # 8 (O) - [ -0.647179110000000, -0.282522310000000, 0.250552400000000 ] - [ -0.279531910000000, -1.638333780000000, 0.392110220000000 ] - [ 0.236226770000000, 0.358904490000000, -0.798726540000000 ]- # 9 (O) - [ -0.809116720000000, 0.000000000000000, -0.685434180000000 ] - [ 0.000000000000000, -0.800606480000000, 0.000000000000000 ] - [ -0.666600500000000, 0.000000000000000, -1.384794280000000 ]- # 10 (O) - [ -0.809116720000000, 0.000000000000000, -0.685434180000000 ] - [ 0.000000000000000, -0.800606480000000, 0.000000000000000 ] - [ -0.666600500000000, 0.000000000000000, -1.384794280000000 ]- # 11 (O) - [ -0.809116720000000, 0.000000000000000, 0.685434180000000 ] - [ 0.000000000000000, -0.800606480000000, 0.000000000000000 ] - [ 0.666600500000000, 0.000000000000000, -1.384794280000000 ]- # 12 (O) - [ -0.809116720000000, 0.000000000000000, 0.685434180000000 ] - [ 0.000000000000000, -0.800606480000000, 0.000000000000000 ] - [ 0.666600500000000, 0.000000000000000, -1.384794280000000 ]- # 13 (O) - [ -0.647179110000000, 0.282522310000000, -0.250552400000000 ] - [ 0.279531910000000, -1.638333780000000, 0.392110220000000 ] - [ -0.236226770000000, 0.358904490000000, -0.798726540000000 ]- # 14 (O) - [ -0.647179110000000, -0.282522310000000, -0.250552400000000 ] - [ -0.279531910000000, -1.638333780000000, -0.392110220000000 ] - [ -0.236226770000000, -0.358904490000000, -0.798726540000000 ]- # 15 (O) - [ -0.647179110000000, 0.282522310000000, 0.250552400000000 ] - [ 0.279531910000000, -1.638333780000000, -0.392110220000000 ] - [ 0.236226770000000, -0.358904490000000, -0.798726540000000 ]- # 16 (O) - [ -0.647179110000000, -0.282522310000000, 0.250552400000000 ] - [ -0.279531910000000, -1.638333780000000, 0.392110220000000 ] - [ 0.236226770000000, 0.358904490000000, -0.798726540000000 ]- # 17 (K) - [ 1.177054110000000, 0.000000000000000, -0.054092560000000 ] - [ 0.000000000000000, 1.279566060000000, 0.000000000000000 ] - [ 0.125935310000000, 0.000000000000000, 1.252871530000000 ]- # 18 (K) - [ 1.177054110000000, 0.000000000000000, -0.054092560000000 ] - [ 0.000000000000000, 1.279566060000000, 0.000000000000000 ] - [ 0.125935310000000, 0.000000000000000, 1.252871530000000 ]- # 19 (K) - [ 1.177054110000000, 0.000000000000000, 0.054092560000000 ] - [ 0.000000000000000, 1.279566060000000, 0.000000000000000 ] - [ -0.125935310000000, 0.000000000000000, 1.252871530000000 ]- # 20 (K) - [ 1.177054110000000, 0.000000000000000, 0.054092560000000 ] - [ 0.000000000000000, 1.279566060000000, 0.000000000000000 ] - [ -0.125935310000000, 0.000000000000000, 1.252871530000000 ]dielectric_constant: - [ 2.102879500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.552181580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.322989700000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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