# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d8c5a89b-e3f2-475c-8179-4f497156e755/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 IrCl3 / Fddd (70) / materials id 568208](https://mdr.nims.go.jp/datasets/1fc20d87-8439-4c33-9ca3-aa3e491dff90) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Fddd" number: 70 Hall_symbol: "F 2 2 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 4.923940035000000, 10.433124410000000 ] # a - [ 3.557916175000000, 0.000000000000000, 10.433124410000000 ] # b - [ 3.557916175000000, 4.923940035000000, 0.000000000000000 ] # c points: - symbol: Ir # 1 coordinates: [ 0.583488890000000, 0.583488890000000, 0.416511110000000 ] mass: 192.217000 - symbol: Ir # 2 coordinates: [ 0.666511110000000, 0.666511110000000, 0.833488890000000 ] mass: 192.217000 - symbol: Ir # 3 coordinates: [ 0.833488890000000, 0.833488890000000, 0.666511110000000 ] mass: 192.217000 - symbol: Ir # 4 coordinates: [ 0.416511110000000, 0.416511110000000, 0.583488890000000 ] mass: 192.217000 - symbol: Cl # 5 coordinates: [ 0.719413540000000, 0.280586460000000, 0.280586460000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.583960160000000, 0.091499420000000, 0.441700580000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.666039840000000, 0.158500580000000, 0.808299420000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.091499420000000, 0.583960160000000, 0.882839840000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.808299420000000, 0.367160160000000, 0.666039840000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.280586460000000, 0.719413540000000, 0.719413540000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.530586460000000, 0.969413540000000, 0.969413540000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.969413540000000, 0.530586460000000, 0.530586460000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.441700580000000, 0.882839840000000, 0.583960160000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.158500580000000, 0.666039840000000, 0.367160160000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.367160160000000, 0.808299420000000, 0.158500580000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.882839840000000, 0.441700580000000, 0.091499420000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ -0.140531697602460, 0.101544697223349, 0.047924282348321 ] # a* - [ 0.140531697602460, -0.101544697223349, 0.047924282348321 ] # b* - [ 0.140531697602460, 0.101544697223349, -0.047924282348321 ] # c*unit_cell: lattice: - [ 7.115832350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.847880070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.866248819999999 ] # c points: - symbol: Ir # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.083488890000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.666511110000000 ] mass: 192.217000 reduced_to: 2 - symbol: Ir # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.833488890000000 ] mass: 192.217000 reduced_to: 3 - symbol: Ir # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.916511110000000 ] mass: 192.217000 reduced_to: 4 - symbol: Ir # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583488890000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.166511110000000 ] mass: 192.217000 reduced_to: 2 - symbol: Ir # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.333488890000000 ] mass: 192.217000 reduced_to: 3 - symbol: Ir # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416511110000000 ] mass: 192.217000 reduced_to: 4 - symbol: Ir # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.583488890000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 10 coordinates: [ 0.250000000000000, 0.750000000000000, 0.166511110000000 ] mass: 192.217000 reduced_to: 2 - symbol: Ir # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.333488890000000 ] mass: 192.217000 reduced_to: 3 - symbol: Ir # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.416511110000000 ] mass: 192.217000 reduced_to: 4 - symbol: Ir # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.083488890000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 14 coordinates: [ 0.250000000000000, 0.250000000000000, 0.666511110000000 ] mass: 192.217000 reduced_to: 2 - symbol: Ir # 15 coordinates: [ 0.250000000000000, 0.250000000000000, 0.833488890000000 ] mass: 192.217000 reduced_to: 3 - symbol: Ir # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.916511110000000 ] mass: 192.217000 reduced_to: 4 - symbol: Cl # 17 coordinates: [ 0.780586460000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.766600000000000, 0.512830370000000, 0.837729790000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.983400000000000, 0.737169630000000, 0.912270210000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.233400000000000, 0.487169630000000, 0.837729790000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.016600000000000, 0.737169630000000, 0.087729790000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.719413540000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.969413540000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.030586460000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.733400000000000, 0.512830370000000, 0.662270210000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.516600000000000, 0.762830370000000, 0.912270210000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.483400000000000, 0.762830370000000, 0.087729790000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.266600000000000, 0.487169630000000, 0.662270210000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.780586460000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 30 coordinates: [ 0.766600000000000, 0.012830370000000, 0.337729790000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 31 coordinates: [ 0.983400000000000, 0.237169630000000, 0.412270210000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 32 coordinates: [ 0.233400000000000, 0.987169630000000, 0.337729790000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 33 coordinates: [ 0.016600000000000, 0.237169630000000, 0.587729790000000 ] mass: 35.453000 reduced_to: 21 - 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symbol: Cl # 61 coordinates: [ 0.233400000000000, 0.012830370000000, 0.662270210000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 62 coordinates: [ 0.016600000000000, 0.262830370000000, 0.912270210000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 63 coordinates: [ 0.983400000000000, 0.262830370000000, 0.087729790000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 64 coordinates: [ 0.766600000000000, 0.987169630000000, 0.662270210000000 ] mass: 35.453000 reduced_to: 28supercell: lattice: - [ 14.231664700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.847880070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.866248819999999 ] # c points: - symbol: Ir # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.083488890000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.083488890000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 3 coordinates: [ 0.375000000000000, 0.750000000000000, 0.666511110000000 ] mass: 192.217000 reduced_to: 3 - symbol: Ir # 4 coordinates: [ 0.875000000000000, 0.750000000000000, 0.666511110000000 ] mass: 192.217000 reduced_to: 3 - symbol: Ir # 5 coordinates: [ 0.375000000000000, 0.750000000000000, 0.833488890000000 ] mass: 192.217000 reduced_to: 5 - symbol: Ir # 6 coordinates: [ 0.875000000000000, 0.750000000000000, 0.833488890000000 ] mass: 192.217000 reduced_to: 5 - symbol: Ir # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.916511110000000 ] mass: 192.217000 reduced_to: 7 - symbol: Ir # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.916511110000000 ] mass: 192.217000 reduced_to: 7 - symbol: Ir # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583488890000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.583488890000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 11 coordinates: [ 0.375000000000000, 0.250000000000000, 0.166511110000000 ] mass: 192.217000 reduced_to: 3 - symbol: Ir # 12 coordinates: [ 0.875000000000000, 0.250000000000000, 0.166511110000000 ] mass: 192.217000 reduced_to: 3 - symbol: Ir # 13 coordinates: [ 0.375000000000000, 0.250000000000000, 0.333488890000000 ] mass: 192.217000 reduced_to: 5 - symbol: Ir # 14 coordinates: [ 0.875000000000000, 0.250000000000000, 0.333488890000000 ] mass: 192.217000 reduced_to: 5 - symbol: Ir # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416511110000000 ] mass: 192.217000 reduced_to: 7 - symbol: Ir # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.416511110000000 ] mass: 192.217000 reduced_to: 7 - symbol: Ir # 17 coordinates: [ 0.250000000000000, 0.500000000000000, 0.583488890000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 18 coordinates: [ 0.750000000000000, 0.500000000000000, 0.583488890000000 ] mass: 192.217000 reduced_to: 1 - symbol: Ir # 19 coordinates: [ 0.125000000000000, 0.750000000000000, 0.166511110000000 ] mass: 192.217000 reduced_to: 3 - symbol: Ir # 20 coordinates: [ 0.625000000000000, 0.750000000000000, 0.166511110000000 ] mass: 192.217000 reduced_to: 3 - symbol: Ir # 21 coordinates: [ 0.125000000000000, 0.750000000000000, 0.333488890000000 ] mass: 192.217000 reduced_to: 5 - 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symbol: Cl # 76 coordinates: [ 0.758300000000000, 0.262830370000000, 0.412270210000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 77 coordinates: [ 0.241700000000000, 0.262830370000000, 0.587729790000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 78 coordinates: [ 0.741700000000000, 0.262830370000000, 0.587729790000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 79 coordinates: [ 0.133300000000000, 0.987169630000000, 0.162270210000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 80 coordinates: [ 0.633300000000000, 0.987169630000000, 0.162270210000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 81 coordinates: [ 0.140293230000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 82 coordinates: [ 0.640293230000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 83 coordinates: [ 0.133300000000000, 0.512830370000000, 0.337729790000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 84 coordinates: [ 0.633300000000000, 0.512830370000000, 0.337729790000000 ] mass: 35.453000 reduced_to: 35 - 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