# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d93788f7-4762-4199-9584-e2ea70e9ac09/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 As2Ir / P2_1/c (14) / materials id 15649](https://mdr.nims.go.jp/datasets/70bc33cc-f923-4866-bf2b-217e2ce677fa) ## 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:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.056109289999999, 0.000000000000000, -0.007288960000000 ] # a - [ 0.000000000000000, 6.076308880000000, 0.000000000000000 ] # b - [ -2.416441970000000, 0.000000000000000, 5.675404940000000 ] # c points: - symbol: As # 1 coordinates: [ 0.154406020000000, 0.872811410000000, 0.375889310000000 ] mass: 74.921600 - symbol: As # 2 coordinates: [ 0.845593980000000, 0.372811410000000, 0.124110690000000 ] mass: 74.921600 - symbol: As # 3 coordinates: [ 0.845593980000000, 0.127188590000000, 0.624110690000000 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.154406020000000, 0.627188590000000, 0.875889310000000 ] mass: 74.921600 - symbol: As # 5 coordinates: [ 0.338137960000000, 0.370119430000000, 0.685965730000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.661862040000000, 0.870119430000000, 0.814034270000000 ] mass: 74.921600 - symbol: As # 7 coordinates: [ 0.661862040000000, 0.629880570000000, 0.314034270000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.338137960000000, 0.129880570000000, 0.185965730000000 ] mass: 74.921600 - symbol: Ir # 9 coordinates: [ 0.272414720000000, 0.500287470000000, 0.293196790000000 ] mass: 192.217000 - symbol: Ir # 10 coordinates: [ 0.727585280000000, 0.000287470000000, 0.206803210000000 ] mass: 192.217000 - symbol: Ir # 11 coordinates: [ 0.727585280000000, 0.499712530000000, 0.706803210000000 ] mass: 192.217000 - symbol: Ir # 12 coordinates: [ 0.272414720000000, 0.999712530000000, 0.793196790000000 ] mass: 192.217000 reciprocal_lattice: # without 2pi - [ 0.165207175876454, 0.000000000000000, 0.070340981437183 ] # a* - [ 0.000000000000000, 0.164573595541114, 0.000000000000000 ] # b* - [ 0.000212176665702, 0.000000000000000, 0.176289220448128 ] # c*unit_cell: lattice: - [ 6.056109290000000, 0.000000000000000, -0.007288960000000 ] # a - [ 0.000000000000000, 6.076308880000000, 0.000000000000000 ] # b - [ -2.416441970000000, 0.000000000000000, 5.675404940000000 ] # c points: - symbol: As # 1 coordinates: [ 0.154406020000000, 0.872811410000000, 0.375889310000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.845593980000000, 0.372811410000000, 0.124110690000000 ] mass: 74.921600 reduced_to: 2 - 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symbol: Ir # 12 coordinates: [ 0.272414720000000, 0.999712530000000, 0.793196790000000 ] mass: 192.217000 reduced_to: 12supercell: lattice: - [ 18.168327869999999, 0.000000000000000, -0.021866880000000 ] # a - [ 0.000000000000000, 12.152617760000000, 0.000000000000000 ] # b - [ -4.832883940000000, 0.000000000000000, 11.350809880000000 ] # c points: - symbol: As # 1 coordinates: [ 0.051468673333333, 0.436405705000000, 0.187944655000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.384802006666667, 0.436405705000000, 0.187944655000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 3 coordinates: [ 0.718135340000000, 0.436405705000000, 0.187944655000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 4 coordinates: [ 0.051468673333333, 0.936405705000000, 0.187944655000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 5 coordinates: [ 0.384802006666667, 0.936405705000000, 0.187944655000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 6 coordinates: [ 0.718135340000000, 0.936405705000000, 0.187944655000000 ] mass: 74.921600 reduced_to: 1 - 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symbol: Ir # 97 coordinates: [ 0.090804906666667, 0.250143735000000, 0.146598395000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 98 coordinates: [ 0.424138240000000, 0.250143735000000, 0.146598395000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 99 coordinates: [ 0.757471573333333, 0.250143735000000, 0.146598395000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 100 coordinates: [ 0.090804906666667, 0.750143735000000, 0.146598395000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 101 coordinates: [ 0.424138240000000, 0.750143735000000, 0.146598395000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 102 coordinates: [ 0.757471573333333, 0.750143735000000, 0.146598395000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 103 coordinates: [ 0.090804906666667, 0.250143735000000, 0.646598395000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 104 coordinates: [ 0.424138240000000, 0.250143735000000, 0.646598395000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 105 coordinates: [ 0.757471573333333, 0.250143735000000, 0.646598395000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 106 coordinates: [ 0.090804906666667, 0.750143735000000, 0.646598395000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 107 coordinates: [ 0.424138240000000, 0.750143735000000, 0.646598395000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 108 coordinates: [ 0.757471573333333, 0.750143735000000, 0.646598395000000 ] mass: 192.217000 reduced_to: 97 - symbol: Ir # 109 coordinates: [ 0.242528426666667, 0.000143735000000, 0.103401605000000 ] mass: 192.217000 reduced_to: 109 - symbol: Ir # 110 coordinates: [ 0.575861760000000, 0.000143735000000, 0.103401605000000 ] mass: 192.217000 reduced_to: 109 - symbol: Ir # 111 coordinates: [ 0.909195093333333, 0.000143735000000, 0.103401605000000 ] mass: 192.217000 reduced_to: 109 - symbol: Ir # 112 coordinates: [ 0.242528426666667, 0.500143735000000, 0.103401605000000 ] mass: 192.217000 reduced_to: 109 - symbol: Ir # 113 coordinates: [ 0.575861760000000, 0.500143735000000, 0.103401605000000 ] mass: 192.217000 reduced_to: 109 - symbol: Ir # 114 coordinates: [ 0.909195093333333, 0.500143735000000, 0.103401605000000 ] mass: 192.217000 reduced_to: 109 - symbol: Ir # 115 coordinates: [ 0.242528426666667, 0.000143735000000, 0.603401605000000 ] mass: 192.217000 reduced_to: 109 - symbol: Ir # 116 coordinates: [ 0.575861760000000, 0.000143735000000, 0.603401605000000 ] mass: 192.217000 reduced_to: 109 - symbol: Ir # 117 coordinates: [ 0.909195093333333, 0.000143735000000, 0.603401605000000 ] mass: 192.217000 reduced_to: 109 - symbol: Ir # 118 coordinates: [ 0.242528426666667, 0.500143735000000, 0.603401605000000 ] mass: 192.217000 reduced_to: 109 - symbol: Ir # 119 coordinates: [ 0.575861760000000, 0.500143735000000, 0.603401605000000 ] mass: 192.217000 reduced_to: 109 - symbol: Ir # 120 coordinates: [ 0.909195093333333, 0.500143735000000, 0.603401605000000 ] mass: 192.217000 reduced_to: 109 - symbol: Ir # 121 coordinates: [ 0.242528426666667, 0.249856265000000, 0.353401605000000 ] mass: 192.217000 reduced_to: 121 - symbol: Ir # 122 coordinates: [ 0.575861760000000, 0.249856265000000, 0.353401605000000 ] mass: 192.217000 reduced_to: 121 - symbol: Ir # 123 coordinates: [ 0.909195093333333, 0.249856265000000, 0.353401605000000 ] mass: 192.217000 reduced_to: 121 - symbol: Ir # 124 coordinates: [ 0.242528426666667, 0.749856265000000, 0.353401605000000 ] mass: 192.217000 reduced_to: 121 - symbol: Ir # 125 coordinates: [ 0.575861760000000, 0.749856265000000, 0.353401605000000 ] mass: 192.217000 reduced_to: 121 - symbol: Ir # 126 coordinates: [ 0.909195093333333, 0.749856265000000, 0.353401605000000 ] mass: 192.217000 reduced_to: 121 - symbol: Ir # 127 coordinates: [ 0.242528426666667, 0.249856265000000, 0.853401605000000 ] mass: 192.217000 reduced_to: 121 - symbol: Ir # 128 coordinates: [ 0.575861760000000, 0.249856265000000, 0.853401605000000 ] mass: 192.217000 reduced_to: 121 - symbol: Ir # 129 coordinates: [ 0.909195093333333, 0.249856265000000, 0.853401605000000 ] mass: 192.217000 reduced_to: 121 - symbol: Ir # 130 coordinates: [ 0.242528426666667, 0.749856265000000, 0.853401605000000 ] mass: 192.217000 reduced_to: 121 - symbol: Ir # 131 coordinates: [ 0.575861760000000, 0.749856265000000, 0.853401605000000 ] mass: 192.217000 reduced_to: 121 - symbol: Ir # 132 coordinates: [ 0.909195093333333, 0.749856265000000, 0.853401605000000 ] mass: 192.217000 reduced_to: 121 - symbol: Ir # 133 coordinates: [ 0.090804906666667, 0.499856265000000, 0.396598395000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 134 coordinates: [ 0.424138240000000, 0.499856265000000, 0.396598395000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 135 coordinates: [ 0.757471573333333, 0.499856265000000, 0.396598395000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 136 coordinates: [ 0.090804906666667, 0.999856265000000, 0.396598395000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 137 coordinates: [ 0.424138240000000, 0.999856265000000, 0.396598395000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 138 coordinates: [ 0.757471573333333, 0.999856265000000, 0.396598395000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 139 coordinates: [ 0.090804906666667, 0.499856265000000, 0.896598395000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 140 coordinates: [ 0.424138240000000, 0.499856265000000, 0.896598395000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 141 coordinates: [ 0.757471573333333, 0.499856265000000, 0.896598395000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 142 coordinates: [ 0.090804906666667, 0.999856265000000, 0.896598395000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 143 coordinates: [ 0.424138240000000, 0.999856265000000, 0.896598395000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 144 coordinates: [ 0.757471573333333, 0.999856265000000, 0.896598395000000 ] mass: 192.217000 reduced_to: 133born_effective_charge:- # 1 (As) - [ 2.396265940000000, 0.328793870000000, 0.534873450000000 ] - [ 0.515155460000000, 2.444005760000000, -0.478071160000000 ] - [ -0.103339610000000, -0.155106490000000, 2.976798870000000 ]- # 2 (As) - [ 2.396265940000000, -0.328793870000000, 0.534873450000000 ] - [ -0.515155460000000, 2.444005760000000, 0.478071160000000 ] - [ -0.103339610000000, 0.155106490000000, 2.976798870000000 ]- # 3 (As) - [ 2.396265940000000, 0.328793870000000, 0.534873450000000 ] - [ 0.515155460000000, 2.444005760000000, -0.478071160000000 ] - [ -0.103339610000000, -0.155106490000000, 2.976798870000000 ]- # 4 (As) - [ 2.396265940000000, -0.328793870000000, 0.534873450000000 ] - [ -0.515155460000000, 2.444005760000000, 0.478071160000000 ] - [ -0.103339610000000, 0.155106490000000, 2.976798870000000 ]- # 5 (As) - [ 3.028091340000000, -0.256130610000000, -0.248750830000000 ] - [ -0.079511610000000, 2.564970620000000, 0.056658620000000 ] - [ 0.094267030000000, -0.006841130000000, 2.665355760000000 ]- # 6 (As) - [ 3.028091340000000, 0.256130610000000, -0.248750830000000 ] - [ 0.079511610000000, 2.564970620000000, -0.056658620000000 ] - [ 0.094267030000000, 0.006841130000000, 2.665355760000000 ]- # 7 (As) - [ 3.028091340000000, -0.256130610000000, -0.248750830000000 ] - [ -0.079511610000000, 2.564970620000000, 0.056658620000000 ] - [ 0.094267030000000, -0.006841130000000, 2.665355760000000 ]- # 8 (As) - [ 3.028091340000000, 0.256130610000000, -0.248750830000000 ] - [ 0.079511610000000, 2.564970620000000, -0.056658620000000 ] - [ 0.094267030000000, 0.006841130000000, 2.665355760000000 ]- # 9 (Ir) - [ -5.424357280000000, -0.417299720000000, -0.286122620000000 ] - [ -0.515547460000000, -5.008976380000000, 0.353304790000000 ] - [ 0.009072580000000, 0.139715810000000, -5.642154620000000 ]- # 10 (Ir) - [ -5.424357280000000, 0.417299720000000, -0.286122620000000 ] - [ 0.515547460000000, -5.008976380000000, -0.353304790000000 ] - [ 0.009072580000000, -0.139715810000000, -5.642154620000000 ]- # 11 (Ir) - [ -5.424357280000000, -0.417299720000000, -0.286122620000000 ] - [ -0.515547460000000, -5.008976380000000, 0.353304790000000 ] - [ 0.009072580000000, 0.139715810000000, -5.642154620000000 ]- # 12 (Ir) - [ -5.424357280000000, 0.417299720000000, -0.286122620000000 ] - [ 0.515547460000000, -5.008976380000000, -0.353304790000000 ] - 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