# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/79a89d6c-8a90-4803-b5e1-e485303ce87a/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 Na5InO4 / Pmmn (59) / materials id 8840](https://mdr.nims.go.jp/datasets/e046a9b0-132f-43c3-b0ac-7dcb6f28a337) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.372990890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.611947420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.474563860000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.233061800000000, 0.017845440000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.766938200000000, 0.017845440000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.761444080000000, 0.000000000000000, 0.421484230000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.238555920000000, 0.000000000000000, 0.421484230000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.261444080000000, 0.500000000000000, 0.578515770000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.738555920000000, 0.500000000000000, 0.578515770000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.266938200000000, 0.982154560000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.733061800000000, 0.982154560000000 ] mass: 15.999400 - symbol: Na # 9 coordinates: [ 0.739657500000000, 0.694224450000000, 0.255691400000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.239657500000000, 0.805775550000000, 0.744308600000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.805022350000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.194977650000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.260342500000000, 0.694224450000000, 0.255691400000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.739657500000000, 0.305775550000000, 0.255691400000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.760342500000000, 0.805775550000000, 0.744308600000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.239657500000000, 0.194224450000000, 0.744308600000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.760342500000000, 0.194224450000000, 0.744308600000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.260342500000000, 0.305775550000000, 0.255691400000000 ] mass: 22.989769 - symbol: In # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.220754860000000 ] mass: 114.818000 - symbol: In # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.779245140000000 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ 0.135630168939487, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.131372426111687, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.182662952807349 ] # c*unit_cell: lattice: - [ 7.372990890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.611947420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.474563860000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.233061800000000, 0.017845440000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.766938200000000, 0.017845440000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.761444080000000, 0.000000000000000, 0.421484230000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.238555920000000, 0.000000000000000, 0.421484230000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.261444080000000, 0.500000000000000, 0.578515770000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.738555920000000, 0.500000000000000, 0.578515770000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.266938200000000, 0.982154560000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.733061800000000, 0.982154560000000 ] mass: 15.999400 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.739657500000000, 0.694224450000000, 0.255691400000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.239657500000000, 0.805775550000000, 0.744308600000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.805022350000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.194977650000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.260342500000000, 0.694224450000000, 0.255691400000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.739657500000000, 0.305775550000000, 0.255691400000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.760342500000000, 0.805775550000000, 0.744308600000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.239657500000000, 0.194224450000000, 0.744308600000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.760342500000000, 0.194224450000000, 0.744308600000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.260342500000000, 0.305775550000000, 0.255691400000000 ] mass: 22.989769 reduced_to: 18 - symbol: In # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.220754860000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.779245140000000 ] mass: 114.818000 reduced_to: 20supercell: lattice: - [ 14.745981779999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.611947420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.949127720000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.233061800000000, 0.008922720000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.233061800000000, 0.008922720000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.233061800000000, 0.508922720000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.233061800000000, 0.508922720000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.766938200000000, 0.008922720000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.766938200000000, 0.008922720000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.766938200000000, 0.508922720000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.766938200000000, 0.508922720000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.380722040000000, 0.000000000000000, 0.210742115000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.880722040000000, 0.000000000000000, 0.210742115000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.380722040000000, 0.000000000000000, 0.710742115000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.880722040000000, 0.000000000000000, 0.710742115000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.119277960000000, 0.000000000000000, 0.210742115000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.619277960000000, 0.000000000000000, 0.210742115000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.119277960000000, 0.000000000000000, 0.710742115000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.619277960000000, 0.000000000000000, 0.710742115000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.130722040000000, 0.500000000000000, 0.289257885000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.630722040000000, 0.500000000000000, 0.289257885000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.130722040000000, 0.500000000000000, 0.789257885000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.630722040000000, 0.500000000000000, 0.789257885000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.369277960000000, 0.500000000000000, 0.289257885000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.869277960000000, 0.500000000000000, 0.289257885000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.369277960000000, 0.500000000000000, 0.789257885000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.869277960000000, 0.500000000000000, 0.789257885000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.250000000000000, 0.266938200000000, 0.491077280000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.750000000000000, 0.266938200000000, 0.491077280000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.250000000000000, 0.266938200000000, 0.991077280000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.750000000000000, 0.266938200000000, 0.991077280000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.250000000000000, 0.733061800000000, 0.491077280000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.750000000000000, 0.733061800000000, 0.491077280000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.250000000000000, 0.733061800000000, 0.991077280000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.750000000000000, 0.733061800000000, 0.991077280000000 ] mass: 15.999400 reduced_to: 29 - symbol: Na # 33 coordinates: [ 0.369828750000000, 0.694224450000000, 0.127845700000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.869828750000000, 0.694224450000000, 0.127845700000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.369828750000000, 0.694224450000000, 0.627845700000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.869828750000000, 0.694224450000000, 0.627845700000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.119828750000000, 0.805775550000000, 0.372154300000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.619828750000000, 0.805775550000000, 0.372154300000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.119828750000000, 0.805775550000000, 0.872154300000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.619828750000000, 0.805775550000000, 0.872154300000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.402511175000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.500000000000000, 0.500000000000000, 0.402511175000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.902511175000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.902511175000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.097488825000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.097488825000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 47 coordinates: [ 0.250000000000000, 0.000000000000000, 0.597488825000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 48 coordinates: [ 0.750000000000000, 0.000000000000000, 0.597488825000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 49 coordinates: [ 0.130171250000000, 0.694224450000000, 0.127845700000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.630171250000000, 0.694224450000000, 0.127845700000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.130171250000000, 0.694224450000000, 0.627845700000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.630171250000000, 0.694224450000000, 0.627845700000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.369828750000000, 0.305775550000000, 0.127845700000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.869828750000000, 0.305775550000000, 0.127845700000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.369828750000000, 0.305775550000000, 0.627845700000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.869828750000000, 0.305775550000000, 0.627845700000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.380171250000000, 0.805775550000000, 0.372154300000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.880171250000000, 0.805775550000000, 0.372154300000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.380171250000000, 0.805775550000000, 0.872154300000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.880171250000000, 0.805775550000000, 0.872154300000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.119828750000000, 0.194224450000000, 0.372154300000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.619828750000000, 0.194224450000000, 0.372154300000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.119828750000000, 0.194224450000000, 0.872154300000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.619828750000000, 0.194224450000000, 0.872154300000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 65 coordinates: [ 0.380171250000000, 0.194224450000000, 0.372154300000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.880171250000000, 0.194224450000000, 0.372154300000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.380171250000000, 0.194224450000000, 0.872154300000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.880171250000000, 0.194224450000000, 0.872154300000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.130171250000000, 0.305775550000000, 0.127845700000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.630171250000000, 0.305775550000000, 0.127845700000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.130171250000000, 0.305775550000000, 0.627845700000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.630171250000000, 0.305775550000000, 0.627845700000000 ] mass: 22.989769 reduced_to: 69 - symbol: In # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.110377430000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.110377430000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 75 coordinates: [ 0.000000000000000, 0.000000000000000, 0.610377430000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 76 coordinates: [ 0.500000000000000, 0.000000000000000, 0.610377430000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 77 coordinates: [ 0.250000000000000, 0.500000000000000, 0.389622570000000 ] mass: 114.818000 reduced_to: 77 - symbol: In # 78 coordinates: [ 0.750000000000000, 0.500000000000000, 0.389622570000000 ] mass: 114.818000 reduced_to: 77 - symbol: In # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.889622570000000 ] mass: 114.818000 reduced_to: 77 - symbol: In # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.889622570000000 ] mass: 114.818000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -1.575320930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.061061830000000, 0.397524790000000 ] - [ 0.000000000000000, 0.344996270000000, -1.682827430000000 ]- # 2 (O) - [ -1.575320930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.061061830000000, -0.397524790000000 ] - [ 0.000000000000000, -0.344996270000000, -1.682827430000000 ]- # 3 (O) - [ -1.957232490000000, 0.000000000000000, 0.315129120000000 ] - [ 0.000000000000000, -1.587302610000000, 0.000000000000000 ] - [ 0.248218280000000, 0.000000000000000, -1.752531350000000 ]- # 4 (O) - [ -1.957232490000000, 0.000000000000000, -0.315129120000000 ] - [ 0.000000000000000, -1.587302610000001, 0.000000000000000 ] - [ -0.248218280000000, 0.000000000000000, -1.752531350000000 ]- # 5 (O) - [ -1.957232490000000, 0.000000000000000, -0.315129120000000 ] - [ 0.000000000000000, -1.587302610000001, 0.000000000000000 ] - [ -0.248218280000000, 0.000000000000000, -1.752531350000000 ]- # 6 (O) - [ -1.957232490000000, 0.000000000000000, 0.315129120000000 ] - [ 0.000000000000000, -1.587302610000001, 0.000000000000000 ] - [ 0.248218280000000, 0.000000000000000, -1.752531350000000 ]- # 7 (O) - [ -1.575320930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.061061830000000, 0.397524790000000 ] - [ 0.000000000000000, 0.344996270000000, -1.682827430000000 ]- # 8 (O) - [ -1.575320930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.061061830000000, -0.397524790000000 ] - [ 0.000000000000000, -0.344996270000000, -1.682827430000000 ]- # 9 (Na) - [ 0.915626640000000, 0.159506150000000, -0.016311970000000 ] - [ 0.161866230000000, 0.967702070000000, 0.003289080000000 ] - [ 0.091061150000000, -0.076901160000000, 0.984387030000000 ]- # 10 (Na) - [ 0.915626640000000, -0.159506150000000, 0.016311970000000 ] - [ -0.161866230000000, 0.967702070000000, 0.003289080000000 ] - [ -0.091061150000000, -0.076901160000000, 0.984387030000000 ]- # 11 (Na) - [ 1.085024000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.104838050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.823029440000000 ]- # 12 (Na) - [ 1.085024000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.104838050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.823029440000000 ]- # 13 (Na) - [ 0.915626640000000, -0.159506150000000, 0.016311970000000 ] - [ -0.161866230000000, 0.967702070000000, 0.003289080000000 ] - [ -0.091061150000000, -0.076901160000000, 0.984387030000000 ]- # 14 (Na) - [ 0.915626640000000, -0.159506150000000, -0.016311970000000 ] - [ -0.161866230000000, 0.967702070000000, -0.003289080000000 ] - [ 0.091061150000000, 0.076901160000000, 0.984387030000000 ]- # 15 (Na) - [ 0.915626640000000, 0.159506150000000, -0.016311970000000 ] - [ 0.161866230000000, 0.967702070000000, 0.003289080000000 ] - [ 0.091061150000000, -0.076901160000000, 0.984387030000000 ]- # 16 (Na) - [ 0.915626640000000, 0.159506150000000, 0.016311970000000 ] - [ 0.161866230000000, 0.967702070000000, -0.003289080000000 ] - [ -0.091061150000000, 0.076901160000000, 0.984387030000000 ]- # 17 (Na) - [ 0.915626640000000, -0.159506150000000, -0.016311970000000 ] - [ -0.161866230000000, 0.967702070000000, -0.003289080000000 ] - [ 0.091061150000000, 0.076901160000000, 0.984387030000000 ]- # 18 (Na) - [ 0.915626640000000, 0.159506150000000, 0.016311970000000 ] - [ 0.161866230000000, 0.967702070000000, -0.003289080000000 ] - [ -0.091061150000000, 0.076901160000000, 0.984387030000000 ]- # 19 (In) - [ 2.317576280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.321082550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.110140040000000 ]- # 20 (In) - [ 2.317576280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.321082550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.110140040000000 ]dielectric_constant: - [ 3.273901780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.337816370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.193089020000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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