# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4bdc4465-14d3-4d1f-b1d6-5d4bced2f5d9/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 Rb2ZnI4 / P2_1/m (11) / materials id 30018](https://mdr.nims.go.jp/datasets/5189d28c-a152-4520-a770-67cf56e013e0) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.605592140000000, 0.000000000000000, -0.019129720000000 ] # a - [ 0.000000000000000, 8.129607139999999, 0.000000000000000 ] # b - [ -3.431963890000000, 0.000000000000000, 9.690699410000001 ] # c points: - symbol: Rb # 1 coordinates: [ 0.301559580000000, 0.750000000000000, 0.961217480000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.698440420000000, 0.250000000000000, 0.038782520000000 ] mass: 85.467800 - symbol: Rb # 3 coordinates: [ 0.210887410000000, 0.750000000000000, 0.415827420000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.789112590000000, 0.250000000000000, 0.584172580000000 ] mass: 85.467800 - symbol: Zn # 5 coordinates: [ 0.696390900000000, 0.750000000000000, 0.784862930000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.303609100000000, 0.250000000000000, 0.215137070000000 ] mass: 65.380000 - symbol: I # 7 coordinates: [ 0.866782210000000, 0.750000000000000, 0.051863670000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.133217790000000, 0.250000000000000, 0.948136330000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.916518100000000, 0.750000000000000, 0.639909540000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.083481900000000, 0.250000000000000, 0.360090460000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.476717410000000, 0.004740750000000, 0.722280410000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.523282590000000, 0.504740750000000, 0.277719590000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.523282590000000, 0.995259250000000, 0.277719590000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.476717410000000, 0.495259250000000, 0.722280410000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.131599425895441, 0.000000000000000, 0.046605973264615 ] # a* - [ 0.000000000000000, 0.123007173997340, 0.000000000000000 ] # b* - [ 0.000259781060482, 0.000000000000000, 0.103283727713816 ] # c*unit_cell: lattice: - [ 7.605592140000000, 0.000000000000000, -0.019129720000000 ] # a - [ 0.000000000000000, 8.129607139999999, 0.000000000000000 ] # b - [ -3.431963890000000, 0.000000000000000, 9.690699410000001 ] # c points: - symbol: Rb # 1 coordinates: [ 0.301559580000000, 0.750000000000000, 0.961217480000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.698440420000000, 0.250000000000000, 0.038782520000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.210887410000000, 0.750000000000000, 0.415827420000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.789112590000000, 0.250000000000000, 0.584172580000000 ] mass: 85.467800 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.696390900000000, 0.750000000000000, 0.784862930000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.303609100000000, 0.250000000000000, 0.215137070000000 ] mass: 65.380000 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.866782210000000, 0.750000000000000, 0.051863670000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.133217790000000, 0.250000000000000, 0.948136330000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.916518100000000, 0.750000000000000, 0.639909540000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.083481900000000, 0.250000000000000, 0.360090460000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.476717410000000, 0.004740750000000, 0.722280410000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.523282590000000, 0.504740750000000, 0.277719590000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.523282590000000, 0.995259250000000, 0.277719590000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.476717410000000, 0.495259250000000, 0.722280410000000 ] mass: 126.904470 reduced_to: 14supercell: lattice: - [ 15.211184279999999, 0.000000000000000, -0.038259440000000 ] # a - [ 0.000000000000000, 16.259214279999998, 0.000000000000000 ] # b - [ -6.863927780000000, 0.000000000000000, 19.381398820000001 ] # c points: - symbol: Rb # 1 coordinates: [ 0.150779790000000, 0.375000000000000, 0.480608740000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.650779790000000, 0.375000000000000, 0.480608740000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.150779790000000, 0.875000000000000, 0.480608740000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.650779790000000, 0.875000000000000, 0.480608740000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.150779790000000, 0.375000000000000, 0.980608740000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.650779790000000, 0.375000000000000, 0.980608740000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 7 coordinates: [ 0.150779790000000, 0.875000000000000, 0.980608740000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 8 coordinates: [ 0.650779790000000, 0.875000000000000, 0.980608740000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 9 coordinates: [ 0.349220210000000, 0.125000000000000, 0.019391260000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.849220210000000, 0.125000000000000, 0.019391260000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 11 coordinates: [ 0.349220210000000, 0.625000000000000, 0.019391260000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 12 coordinates: [ 0.849220210000000, 0.625000000000000, 0.019391260000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 13 coordinates: [ 0.349220210000000, 0.125000000000000, 0.519391260000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 14 coordinates: [ 0.849220210000000, 0.125000000000000, 0.519391260000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 15 coordinates: [ 0.349220210000000, 0.625000000000000, 0.519391260000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 16 coordinates: [ 0.849220210000000, 0.625000000000000, 0.519391260000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 17 coordinates: [ 0.105443705000000, 0.375000000000000, 0.207913710000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.605443705000000, 0.375000000000000, 0.207913710000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 19 coordinates: [ 0.105443705000000, 0.875000000000000, 0.207913710000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 20 coordinates: [ 0.605443705000000, 0.875000000000000, 0.207913710000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 21 coordinates: [ 0.105443705000000, 0.375000000000000, 0.707913710000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 22 coordinates: [ 0.605443705000000, 0.375000000000000, 0.707913710000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 23 coordinates: [ 0.105443705000000, 0.875000000000000, 0.707913710000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 24 coordinates: [ 0.605443705000000, 0.875000000000000, 0.707913710000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 25 coordinates: [ 0.394556295000000, 0.125000000000000, 0.292086290000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 26 coordinates: [ 0.894556295000000, 0.125000000000000, 0.292086290000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 27 coordinates: [ 0.394556295000000, 0.625000000000000, 0.292086290000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 28 coordinates: [ 0.894556295000000, 0.625000000000000, 0.292086290000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 29 coordinates: [ 0.394556295000000, 0.125000000000000, 0.792086290000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 30 coordinates: [ 0.894556295000000, 0.125000000000000, 0.792086290000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 31 coordinates: [ 0.394556295000000, 0.625000000000000, 0.792086290000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 32 coordinates: [ 0.894556295000000, 0.625000000000000, 0.792086290000000 ] mass: 85.467800 reduced_to: 25 - symbol: Zn # 33 coordinates: [ 0.348195450000000, 0.375000000000000, 0.392431465000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.848195450000000, 0.375000000000000, 0.392431465000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 35 coordinates: [ 0.348195450000000, 0.875000000000000, 0.392431465000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 36 coordinates: [ 0.848195450000000, 0.875000000000000, 0.392431465000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 37 coordinates: [ 0.348195450000000, 0.375000000000000, 0.892431465000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 38 coordinates: [ 0.848195450000000, 0.375000000000000, 0.892431465000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 39 coordinates: [ 0.348195450000000, 0.875000000000000, 0.892431465000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 40 coordinates: [ 0.848195450000000, 0.875000000000000, 0.892431465000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 41 coordinates: [ 0.151804550000000, 0.125000000000000, 0.107568535000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.651804550000000, 0.125000000000000, 0.107568535000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 43 coordinates: [ 0.151804550000000, 0.625000000000000, 0.107568535000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 44 coordinates: [ 0.651804550000000, 0.625000000000000, 0.107568535000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 45 coordinates: [ 0.151804550000000, 0.125000000000000, 0.607568535000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 46 coordinates: [ 0.651804550000000, 0.125000000000000, 0.607568535000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 47 coordinates: [ 0.151804550000000, 0.625000000000000, 0.607568535000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 48 coordinates: [ 0.651804550000000, 0.625000000000000, 0.607568535000000 ] mass: 65.380000 reduced_to: 41 - 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symbol: I # 76 coordinates: [ 0.541740950000000, 0.625000000000000, 0.180045230000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.041740950000000, 0.125000000000000, 0.680045230000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.541740950000000, 0.125000000000000, 0.680045230000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.041740950000000, 0.625000000000000, 0.680045230000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 80 coordinates: [ 0.541740950000000, 0.625000000000000, 0.680045230000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 81 coordinates: [ 0.238358705000000, 0.002370375000000, 0.361140205000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.738358705000000, 0.002370375000000, 0.361140205000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.238358705000000, 0.502370375000000, 0.361140205000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.738358705000000, 0.502370375000000, 0.361140205000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.238358705000000, 0.002370375000000, 0.861140205000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 86 coordinates: [ 0.738358705000000, 0.002370375000000, 0.861140205000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 87 coordinates: [ 0.238358705000000, 0.502370375000000, 0.861140205000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 88 coordinates: [ 0.738358705000000, 0.502370375000000, 0.861140205000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 89 coordinates: [ 0.261641295000000, 0.252370375000000, 0.138859795000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.761641295000000, 0.252370375000000, 0.138859795000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.261641295000000, 0.752370375000000, 0.138859795000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.761641295000000, 0.752370375000000, 0.138859795000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.261641295000000, 0.252370375000000, 0.638859795000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 94 coordinates: [ 0.761641295000000, 0.252370375000000, 0.638859795000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 95 coordinates: [ 0.261641295000000, 0.752370375000000, 0.638859795000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 96 coordinates: [ 0.761641295000000, 0.752370375000000, 0.638859795000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 97 coordinates: [ 0.261641295000000, 0.497629625000000, 0.138859795000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.761641295000000, 0.497629625000000, 0.138859795000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.261641295000000, 0.997629625000000, 0.138859795000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.761641295000000, 0.997629625000000, 0.138859795000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.261641295000000, 0.497629625000000, 0.638859795000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.761641295000000, 0.497629625000000, 0.638859795000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.261641295000000, 0.997629625000000, 0.638859795000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 104 coordinates: [ 0.761641295000000, 0.997629625000000, 0.638859795000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 105 coordinates: [ 0.238358705000000, 0.247629625000000, 0.361140205000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 106 coordinates: [ 0.738358705000000, 0.247629625000000, 0.361140205000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 107 coordinates: [ 0.238358705000000, 0.747629625000000, 0.361140205000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 108 coordinates: [ 0.738358705000000, 0.747629625000000, 0.361140205000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 109 coordinates: [ 0.238358705000000, 0.247629625000000, 0.861140205000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 110 coordinates: [ 0.738358705000000, 0.247629625000000, 0.861140205000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 111 coordinates: [ 0.238358705000000, 0.747629625000000, 0.861140205000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 112 coordinates: [ 0.738358705000000, 0.747629625000000, 0.861140205000000 ] mass: 126.904470 reduced_to: 105born_effective_charge:- # 1 (Rb) - [ 1.331825850000000, 0.000000000000000, -0.068274790000000 ] - [ 0.000000000000000, 1.280846670000000, 0.000000000000000 ] - [ -0.015733540000000, 0.000000000000000, 1.152363820000000 ]- # 2 (Rb) - [ 1.331825850000000, 0.000000000000000, -0.068274790000000 ] - [ 0.000000000000000, 1.280846670000000, 0.000000000000000 ] - [ -0.015733540000000, 0.000000000000000, 1.152363820000000 ]- # 3 (Rb) - [ 1.254418490000000, 0.000000000000000, 0.019872570000000 ] - [ 0.000000000000000, 1.382873540000000, 0.000000000000000 ] - [ -0.027697020000000, 0.000000000000000, 1.507674770000000 ]- # 4 (Rb) - [ 1.254418490000000, 0.000000000000000, 0.019872570000000 ] - [ 0.000000000000000, 1.382873540000000, 0.000000000000000 ] - [ -0.027697020000000, 0.000000000000000, 1.507674770000000 ]- # 5 (Zn) - [ 1.730185530000000, 0.000000000000000, -0.101656010000000 ] - [ 0.000000000000000, 1.876398950000000, 0.000000000000000 ] - [ -0.071994930000000, 0.000000000000000, 1.755143830000000 ]- # 6 (Zn) - [ 1.730185530000000, 0.000000000000000, -0.101656010000000 ] - [ 0.000000000000000, 1.876398950000000, 0.000000000000000 ] - [ -0.071994930000000, 0.000000000000000, 1.755143830000000 ]- # 7 (I) - [ -0.928415000000000, 0.000000000000000, -0.201889830000000 ] - [ 0.000000000000000, -0.684937440000000, 0.000000000000000 ] - [ -0.215817040000000, 0.000000000000000, -1.612481670000000 ]- # 8 (I) - [ -0.928415000000000, 0.000000000000000, -0.201889830000000 ] - [ 0.000000000000000, -0.684937440000000, 0.000000000000000 ] - [ -0.215817040000000, 0.000000000000000, -1.612481670000000 ]- # 9 (I) - [ -1.443442920000000, 0.000000000000000, 0.450553150000000 ] - [ 0.000000000000000, -0.715587270000000, 0.000000000000000 ] - [ 0.422052190000000, 0.000000000000000, -1.074378010000000 ]- # 10 (I) - [ -1.443442920000000, 0.000000000000000, 0.450553150000000 ] - [ 0.000000000000000, -0.715587270000000, 0.000000000000000 ] - 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