# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/159931b0-14f0-428c-9474-83d3bd63c5c1/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 CsI4 / P2_1/c (14) / materials id 571011](https://mdr.nims.go.jp/datasets/bebd3f38-0d7c-442c-8731-42ec19d2874c) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.071104370000000, 0.000000000000000, -0.126441640000000 ] # a - [ 0.000000000000000, 8.818497290000000, 0.000000000000000 ] # b - [ -4.423562310000000, 0.000000000000000, 10.235063060000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.773410720000000, 0.124631970000000, 0.686867460000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.226589280000000, 0.624631970000000, 0.813132540000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.773410720000000, 0.375368030000000, 0.186867460000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.226589280000000, 0.875368030000000, 0.313132540000000 ] mass: 132.905452 - symbol: I # 5 coordinates: [ 0.169375520000000, 0.019906940000000, 0.956428180000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.952158830000000, 0.647866780000000, 0.008643930000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.620609520000000, 0.793906590000000, 0.109108890000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.830624480000000, 0.519906940000000, 0.543571820000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.558151340000000, 0.096821340000000, 0.315935190000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.441848660000000, 0.903178660000000, 0.684064810000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.830624480000000, 0.980093060000000, 0.043571820000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.620609520000000, 0.706093410000000, 0.609108890000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.441848660000000, 0.596821340000000, 0.184064810000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.047841170000000, 0.147866780000000, 0.491356070000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.169375520000000, 0.480093060000000, 0.456428180000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.047841170000000, 0.352133220000000, 0.991356070000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.952158830000000, 0.852133220000000, 0.508643930000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.379390480000000, 0.293906590000000, 0.390891110000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.379390480000000, 0.206093410000000, 0.890891110000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.558151340000000, 0.403178660000000, 0.815935190000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.099835703499347, 0.000000000000000, 0.043148679456407 ] # a* - [ 0.000000000000000, 0.113398005024505, 0.000000000000000 ] # b* - [ 0.001233347562884, 0.000000000000000, 0.098236404006513 ] # c*unit_cell: lattice: - [ 10.071104370000000, 0.000000000000000, -0.126441640000000 ] # a - [ 0.000000000000000, 8.818497290000000, 0.000000000000000 ] # b - [ -4.423562310000000, 0.000000000000000, 10.235063060000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.773410720000000, 0.124631970000000, 0.686867460000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.226589280000000, 0.624631970000000, 0.813132540000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.773410720000000, 0.375368030000000, 0.186867460000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.226589280000000, 0.875368030000000, 0.313132540000000 ] mass: 132.905452 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.169375520000000, 0.019906940000000, 0.956428180000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.952158830000000, 0.647866780000000, 0.008643930000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.620609520000000, 0.793906590000000, 0.109108890000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.830624480000000, 0.519906940000000, 0.543571820000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.558151340000000, 0.096821340000000, 0.315935190000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.441848660000000, 0.903178660000000, 0.684064810000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.830624480000000, 0.980093060000000, 0.043571820000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.620609520000000, 0.706093410000000, 0.609108890000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.441848660000000, 0.596821340000000, 0.184064810000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.047841170000000, 0.147866780000000, 0.491356070000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.169375520000000, 0.480093060000000, 0.456428180000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.047841170000000, 0.352133220000000, 0.991356070000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.952158830000000, 0.852133220000000, 0.508643930000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.379390480000000, 0.293906590000000, 0.390891110000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.379390480000000, 0.206093410000000, 0.890891110000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.558151340000000, 0.403178660000000, 0.815935190000000 ] mass: 126.904470 reduced_to: 20supercell: lattice: - [ 20.142208740000001, 0.000000000000000, -0.252883280000000 ] # a - [ 0.000000000000000, 17.636994580000000, 0.000000000000000 ] # b - [ -4.423562310000000, 0.000000000000000, 10.235063060000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.386705360000000, 0.062315985000000, 0.686867460000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.886705360000000, 0.062315985000000, 0.686867460000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.386705360000000, 0.562315985000000, 0.686867460000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.886705360000000, 0.562315985000000, 0.686867460000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.113294640000000, 0.312315985000000, 0.813132540000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.613294640000000, 0.312315985000000, 0.813132540000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.113294640000000, 0.812315985000000, 0.813132540000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.613294640000000, 0.812315985000000, 0.813132540000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.386705360000000, 0.187684015000000, 0.186867460000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.886705360000000, 0.187684015000000, 0.186867460000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.386705360000000, 0.687684015000000, 0.186867460000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.886705360000000, 0.687684015000000, 0.186867460000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.113294640000000, 0.437684015000000, 0.313132540000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.613294640000000, 0.437684015000000, 0.313132540000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.113294640000000, 0.937684015000000, 0.313132540000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.613294640000000, 0.937684015000000, 0.313132540000000 ] mass: 132.905452 reduced_to: 13 - symbol: I # 17 coordinates: [ 0.084687760000000, 0.009953470000000, 0.956428180000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.584687760000000, 0.009953470000000, 0.956428180000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 19 coordinates: [ 0.084687760000000, 0.509953470000000, 0.956428180000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 20 coordinates: [ 0.584687760000000, 0.509953470000000, 0.956428180000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 21 coordinates: [ 0.476079415000000, 0.323933390000000, 0.008643930000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.976079415000000, 0.323933390000000, 0.008643930000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 23 coordinates: [ 0.476079415000000, 0.823933390000000, 0.008643930000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 24 coordinates: [ 0.976079415000000, 0.823933390000000, 0.008643930000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 25 coordinates: [ 0.310304760000000, 0.396953295000000, 0.109108890000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.810304760000000, 0.396953295000000, 0.109108890000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 27 coordinates: [ 0.310304760000000, 0.896953295000000, 0.109108890000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 28 coordinates: [ 0.810304760000000, 0.896953295000000, 0.109108890000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 29 coordinates: [ 0.415312240000000, 0.259953470000000, 0.543571820000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.915312240000000, 0.259953470000000, 0.543571820000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 31 coordinates: [ 0.415312240000000, 0.759953470000000, 0.543571820000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 32 coordinates: [ 0.915312240000000, 0.759953470000000, 0.543571820000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.279075670000000, 0.048410670000000, 0.315935190000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.779075670000000, 0.048410670000000, 0.315935190000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.279075670000000, 0.548410670000000, 0.315935190000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.779075670000000, 0.548410670000000, 0.315935190000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.220924330000000, 0.451589330000000, 0.684064810000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.720924330000000, 0.451589330000000, 0.684064810000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.220924330000000, 0.951589330000000, 0.684064810000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.720924330000000, 0.951589330000000, 0.684064810000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.415312240000000, 0.490046530000000, 0.043571820000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.915312240000000, 0.490046530000000, 0.043571820000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.415312240000000, 0.990046530000000, 0.043571820000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.915312240000000, 0.990046530000000, 0.043571820000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.310304760000000, 0.353046705000000, 0.609108890000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.810304760000000, 0.353046705000000, 0.609108890000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.310304760000000, 0.853046705000000, 0.609108890000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.810304760000000, 0.853046705000000, 0.609108890000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.220924330000000, 0.298410670000000, 0.184064810000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.720924330000000, 0.298410670000000, 0.184064810000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.220924330000000, 0.798410670000000, 0.184064810000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.720924330000000, 0.798410670000000, 0.184064810000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.023920585000000, 0.073933390000000, 0.491356070000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.523920585000000, 0.073933390000000, 0.491356070000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.023920585000000, 0.573933390000000, 0.491356070000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.523920585000000, 0.573933390000000, 0.491356070000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.084687760000000, 0.240046530000000, 0.456428180000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.584687760000000, 0.240046530000000, 0.456428180000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.084687760000000, 0.740046530000000, 0.456428180000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.584687760000000, 0.740046530000000, 0.456428180000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.023920585000000, 0.176066610000000, 0.991356070000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.523920585000000, 0.176066610000000, 0.991356070000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.023920585000000, 0.676066610000000, 0.991356070000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.523920585000000, 0.676066610000000, 0.991356070000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.476079415000000, 0.426066610000000, 0.508643930000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.976079415000000, 0.426066610000000, 0.508643930000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.476079415000000, 0.926066610000000, 0.508643930000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.976079415000000, 0.926066610000000, 0.508643930000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.189695240000000, 0.146953295000000, 0.390891110000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.689695240000000, 0.146953295000000, 0.390891110000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.189695240000000, 0.646953295000000, 0.390891110000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.689695240000000, 0.646953295000000, 0.390891110000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.189695240000000, 0.103046705000000, 0.890891110000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.689695240000000, 0.103046705000000, 0.890891110000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.189695240000000, 0.603046705000000, 0.890891110000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.689695240000000, 0.603046705000000, 0.890891110000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.279075670000000, 0.201589330000000, 0.815935190000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.779075670000000, 0.201589330000000, 0.815935190000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.279075670000000, 0.701589330000000, 0.815935190000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.779075670000000, 0.701589330000000, 0.815935190000000 ] mass: 126.904470 reduced_to: 77born_effective_charge:- # 1 (Cs) - [ 1.338901160000000, -0.128460520000000, -0.000578940000000 ] - [ 0.390824690000000, 1.525586990000000, -0.183333630000000 ] - [ -0.000372030000000, 0.062593280000000, 1.412906420000000 ]- # 2 (Cs) - [ 1.338901160000000, 0.128460520000000, -0.000578940000000 ] - [ -0.390824690000000, 1.525586990000000, 0.183333630000000 ] - [ -0.000372030000000, -0.062593280000000, 1.412906420000000 ]- # 3 (Cs) - [ 1.338901160000000, 0.128460520000000, -0.000578940000000 ] - [ -0.390824690000000, 1.525586990000000, 0.183333630000000 ] - [ -0.000372030000000, -0.062593280000000, 1.412906420000000 ]- # 4 (Cs) - [ 1.338901160000000, -0.128460520000000, -0.000578940000000 ] - [ 0.390824690000000, 1.525586990000000, -0.183333630000000 ] - [ -0.000372030000000, 0.062593280000000, 1.412906420000000 ]- # 5 (I) - [ -2.465308300000000, 0.269010530000000, 0.669689230000000 ] - [ 0.060445020000000, -2.681702320000000, -0.105727940000000 ] - [ 0.729145760000000, 0.035021250000000, -0.637553740000000 ]- # 6 (I) - [ 0.077637430000000, -1.480404940000000, -0.094116420000000 ] - [ -1.054308750000000, 1.210454280000000, 0.224422940000000 ] - [ -0.067193730000000, 0.358820140000000, -0.321889720000000 ]- # 7 (I) - [ 2.842129350000000, 2.832882470000000, -0.733748780000000 ] - [ 1.501401290000000, 0.277483860000000, -0.624089210000000 ] - [ -1.027476890000000, -1.020848840000000, -0.168550050000000 ]- # 8 (I) - [ -2.465308300000000, -0.269010530000000, 0.669689230000000 ] - [ -0.060445020000000, -2.681702320000000, 0.105727940000000 ] - [ 0.729145760000000, -0.035021250000000, -0.637553740000000 ]- # 9 (I) - [ -1.793359630000000, 0.529614650000000, 0.158754910000000 ] - [ 0.210498830000000, -0.331822810000000, 0.257738820000000 ] - [ 0.365896880000000, -0.037180170000000, -0.284912910000000 ]- # 10 (I) - [ -1.793359630000000, 0.529614650000000, 0.158754910000000 ] - [ 0.210498830000000, -0.331822810000000, 0.257738820000000 ] - [ 0.365896880000000, -0.037180170000000, -0.284912910000000 ]- # 11 (I) - [ -2.465308300000000, 0.269010530000000, 0.669689230000000 ] - [ 0.060445020000000, -2.681702320000000, -0.105727940000000 ] - [ 0.729145760000000, 0.035021250000000, -0.637553740000000 ]- # 12 (I) - [ 2.842129350000000, -2.832882470000000, -0.733748780000000 ] - [ -1.501401290000000, 0.277483860000000, 0.624089210000000 ] - [ -1.027476890000000, 1.020848840000000, -0.168550050000000 ]- # 13 (I) - [ -1.793359630000000, -0.529614650000000, 0.158754910000000 ] - [ -0.210498830000000, -0.331822810000000, -0.257738820000000 ] - [ 0.365896880000000, 0.037180170000000, -0.284912910000000 ]- # 14 (I) - [ 0.077637430000000, 1.480404940000000, -0.094116420000000 ] - [ 1.054308750000000, 1.210454280000000, -0.224422940000000 ] - [ -0.067193730000000, -0.358820140000000, -0.321889720000000 ]- # 15 (I) - [ -2.465308300000000, -0.269010530000000, 0.669689230000000 ] - [ -0.060445020000000, -2.681702320000000, 0.105727940000000 ] - [ 0.729145760000000, -0.035021250000000, -0.637553740000000 ]- # 16 (I) - [ 0.077637430000000, -1.480404940000000, -0.094116420000000 ] - 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