# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4691fb9d-fb4a-467f-99d7-1646d4f2b846/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 CsNO2 / P3_121 (152) / materials id 3288](https://mdr.nims.go.jp/datasets/a40422f4-fdcd-4a22-b26c-71c75a55a74a) ## 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: "P3_121" number: 152 Hall_symbol: "P 31 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.875103780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.937551890000000, 5.087989120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.860758730000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.689843420000000, 0.666666670000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.310156580000000, 0.310156580000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.689843420000000, 0.000000000000000, 0.333333330000000 ] mass: 14.006700 - symbol: O # 4 coordinates: [ 0.479640930000000, 0.372120290000000, 0.883232270000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.627879710000000, 0.107520640000000, 0.216565610000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.892479360000000, 0.520359070000000, 0.549898940000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.520359070000000, 0.892479360000000, 0.450101060000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.107520640000000, 0.627879710000000, 0.783434390000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.372120290000000, 0.479640930000000, 0.116767730000000 ] mass: 15.999400 - symbol: Cs # 10 coordinates: [ 0.302273130000000, 0.302273130000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.697726870000000, 0.166666670000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.697726870000000, 0.000000000000000, 0.833333330000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.170209759256372, 0.098270650390070, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.196541300780140, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.127214183051259 ] # c*unit_cell: lattice: - [ 5.875103780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.937551890000000, 5.087989120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.860758730000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.689843420000000, 0.666666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.310156580000000, 0.310156580000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.689843420000000, 0.000000000000000, 0.333333330000000 ] mass: 14.006700 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.479640930000000, 0.372120290000000, 0.883232270000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.627879710000000, 0.107520640000000, 0.216565610000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.892479360000000, 0.520359070000000, 0.549898940000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.520359070000000, 0.892479360000000, 0.450101060000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.107520640000000, 0.627879710000000, 0.783434390000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.372120290000000, 0.479640930000000, 0.116767730000000 ] mass: 15.999400 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.302273130000000, 0.302273130000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.697726870000000, 0.166666670000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.697726870000000, 0.000000000000000, 0.833333330000000 ] mass: 132.905452 reduced_to: 12supercell: lattice: - [ 11.750207560000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.875103780000000, 10.175978239999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.721517459999999 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.344921710000000, 0.333333335000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.500000000000000, 0.344921710000000, 0.333333335000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.000000000000000, 0.844921710000000, 0.333333335000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.500000000000000, 0.844921710000000, 0.333333335000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.000000000000000, 0.344921710000000, 0.833333335000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 6 coordinates: [ 0.500000000000000, 0.344921710000000, 0.833333335000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 7 coordinates: [ 0.000000000000000, 0.844921710000000, 0.833333335000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 8 coordinates: [ 0.500000000000000, 0.844921710000000, 0.833333335000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 9 coordinates: [ 0.155078290000000, 0.155078290000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.655078290000000, 0.155078290000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 11 coordinates: [ 0.155078290000000, 0.655078290000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 12 coordinates: [ 0.655078290000000, 0.655078290000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 13 coordinates: [ 0.155078290000000, 0.155078290000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 14 coordinates: [ 0.655078290000000, 0.155078290000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 15 coordinates: [ 0.155078290000000, 0.655078290000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 16 coordinates: [ 0.655078290000000, 0.655078290000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 17 coordinates: [ 0.344921710000000, 0.000000000000000, 0.166666665000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.844921710000000, 0.000000000000000, 0.166666665000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 19 coordinates: [ 0.344921710000000, 0.500000000000000, 0.166666665000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 20 coordinates: [ 0.844921710000000, 0.500000000000000, 0.166666665000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 21 coordinates: [ 0.344921710000000, 0.000000000000000, 0.666666665000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 22 coordinates: [ 0.844921710000000, 0.000000000000000, 0.666666665000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 23 coordinates: [ 0.344921710000000, 0.500000000000000, 0.666666665000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 24 coordinates: [ 0.844921710000000, 0.500000000000000, 0.666666665000000 ] mass: 14.006700 reduced_to: 17 - 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symbol: O # 43 coordinates: [ 0.446239680000000, 0.760179535000000, 0.274949470000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.946239680000000, 0.760179535000000, 0.274949470000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.446239680000000, 0.260179535000000, 0.774949470000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.946239680000000, 0.260179535000000, 0.774949470000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.446239680000000, 0.760179535000000, 0.774949470000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.946239680000000, 0.760179535000000, 0.774949470000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.260179535000000, 0.446239680000000, 0.225050530000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.760179535000000, 0.446239680000000, 0.225050530000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.260179535000000, 0.946239680000000, 0.225050530000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.760179535000000, 0.946239680000000, 0.225050530000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.260179535000000, 0.446239680000000, 0.725050530000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.760179535000000, 0.446239680000000, 0.725050530000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.260179535000000, 0.946239680000000, 0.725050530000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.760179535000000, 0.946239680000000, 0.725050530000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.053760320000000, 0.313939855000000, 0.391717195000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.553760320000000, 0.313939855000000, 0.391717195000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.053760320000000, 0.813939855000000, 0.391717195000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.553760320000000, 0.813939855000000, 0.391717195000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.053760320000000, 0.313939855000000, 0.891717195000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.553760320000000, 0.313939855000000, 0.891717195000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.053760320000000, 0.813939855000000, 0.891717195000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.553760320000000, 0.813939855000000, 0.891717195000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.186060145000000, 0.239820465000000, 0.058383865000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.686060145000000, 0.239820465000000, 0.058383865000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.186060145000000, 0.739820465000000, 0.058383865000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.686060145000000, 0.739820465000000, 0.058383865000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.186060145000000, 0.239820465000000, 0.558383865000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.686060145000000, 0.239820465000000, 0.558383865000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.186060145000000, 0.739820465000000, 0.558383865000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.686060145000000, 0.739820465000000, 0.558383865000000 ] mass: 15.999400 reduced_to: 65 - symbol: Cs # 73 coordinates: [ 0.151136565000000, 0.151136565000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 74 coordinates: [ 0.651136565000000, 0.151136565000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 75 coordinates: [ 0.151136565000000, 0.651136565000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 76 coordinates: [ 0.651136565000000, 0.651136565000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 77 coordinates: [ 0.151136565000000, 0.151136565000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 78 coordinates: [ 0.651136565000000, 0.151136565000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 79 coordinates: [ 0.151136565000000, 0.651136565000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 80 coordinates: [ 0.651136565000000, 0.651136565000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 81 coordinates: [ 0.000000000000000, 0.348863435000000, 0.083333335000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 82 coordinates: [ 0.500000000000000, 0.348863435000000, 0.083333335000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 83 coordinates: [ 0.000000000000000, 0.848863435000000, 0.083333335000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 84 coordinates: [ 0.500000000000000, 0.848863435000000, 0.083333335000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 85 coordinates: [ 0.000000000000000, 0.348863435000000, 0.583333335000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 86 coordinates: [ 0.500000000000000, 0.348863435000000, 0.583333335000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 87 coordinates: [ 0.000000000000000, 0.848863435000000, 0.583333335000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 88 coordinates: [ 0.500000000000000, 0.848863435000000, 0.583333335000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 89 coordinates: [ 0.348863435000000, 0.000000000000000, 0.416666665000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 90 coordinates: [ 0.848863435000000, 0.000000000000000, 0.416666665000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 91 coordinates: [ 0.348863435000000, 0.500000000000000, 0.416666665000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 92 coordinates: [ 0.848863435000000, 0.500000000000000, 0.416666665000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 93 coordinates: [ 0.348863435000000, 0.000000000000000, 0.916666665000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 94 coordinates: [ 0.848863435000000, 0.000000000000000, 0.916666665000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 95 coordinates: [ 0.348863435000000, 0.500000000000000, 0.916666665000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 96 coordinates: [ 0.848863435000000, 0.500000000000000, 0.916666665000000 ] mass: 132.905452 reduced_to: 89born_effective_charge:- # 1 (N) - [ 0.412020110000000, 0.163361240000000, 1.092485690000000 ] - [ 0.163361240000000, 0.223386800000000, 0.630746910000000 ] - [ 1.144713590000000, 0.660900700000000, 1.935814720000000 ]- # 2 (N) - [ 0.412020111333727, -0.163361239014855, -1.092485692058885 ] - [ -0.163361239445090, 0.223386798666273, 0.630746906433906 ] - [ -1.144713590955764, 0.660900698344569, 1.935814720000000 ]- # 3 (N) - [ 0.129070143666273, -0.000000000662469, 0.000000002058886 ] - [ -0.000000000877586, 0.506336766333727, -1.261493816433906 ] - [ 0.000000000955764, -1.321801398344569, 1.935814720000000 ]- # 4 (O) - [ -1.071185770000000, -0.191601240000000, 0.527320700000000 ] - [ 0.244212670000000, -0.584025780000000, -0.280643930000000 ] - [ 0.913038320000000, 0.342990640000000, -1.642107430000000 ]- # 5 (O) - [ -0.683034360169537, -0.020113348874015, -0.020615577362121 ] - [ 0.415700561351804, -0.972177189830463, 0.596995087442071 ] - [ -0.753557767695856, 0.619219059228052, -1.642107430000000 ]- # 6 (O) - [ -0.728597194830463, -0.442006275643609, -0.506705122637878 ] - [ -0.006192365973348, -0.926614355169537, -0.316351157442071 ] - [ -0.159480552304144, -0.962209699228052, -1.642107430000000 ]- # 7 (O) - [ -0.683034360169537, 0.020113348874015, 0.020615577362121 ] - [ -0.415700561351804, -0.972177189830463, 0.596995087442071 ] - [ 0.753557767695856, 0.619219059228052, -1.642107430000000 ]- # 8 (O) - [ -1.071185770000000, 0.191601240000000, -0.527320700000000 ] - [ -0.244212670000000, -0.584025780000000, -0.280643930000000 ] - [ -0.913038320000000, 0.342990640000000, -1.642107430000000 ]- # 9 (O) - [ -0.728597194830463, 0.442006275643609, 0.506705122637878 ] - [ 0.006192365973348, -0.926614355169537, -0.316351157442071 ] - [ 0.159480552304144, -0.962209699228052, -1.642107430000000 ]- # 10 (Cs) - [ 1.353098530000000, -0.027003440000000, -0.055219790000000 ] - [ -0.027003440000000, 1.321917650000000, 0.031881160000000 ] - [ 0.063531420000000, -0.036679880000000, 1.348400140000000 ]- # 11 (Cs) - [ 1.353098535029569, 0.027003437060618, 0.055219789443938 ] - [ 0.027003437131736, 1.321917644970431, 0.031881160963128 ] - [ -0.063531417908680, -0.036679883622273, 1.348400140000000 ]- # 12 (Cs) - [ 1.306327204970431, 0.000000002886044, 0.000000000556062 ] - [ 0.000000002921602, 1.368688975029569, -0.063762320963128 ] - [ -0.000000002091320, 0.073359763622273, 1.348400140000000 ]dielectric_constant: - [ 2.532738180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.532738180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.774008790000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2425849000000000, 0.1643945300000000, -0.2020806300000000 ] - [ -0.0005039600000000, -0.0004236700000000, -0.0007272700000000 ] - [ -0.0001149300000000, -0.0002053300000000, -0.0011326300000000 ] - [ -0.0005086800000000, -0.0004225700000000, -0.0010876200000000 ] - [ 0.0010490500000000, 0.0005357600000000, 0.0015294100000000 ] - [ 0.0003880600000000, 0.0001130200000000, 0.0006326300000000 ] - 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