# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8b49ca3f-b397-4169-a2e1-0dbe1cd0e289/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 TiZn2O4 / Imma (74) / materials id 33631](https://mdr.nims.go.jp/datasets/6b7fe025-168f-40b2-a8c6-f46dd7c9418c) ## 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: "Imma" number: 74 Hall_symbol: "-I 2b 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.940734975000000, 2.975927460000000, 4.314726255000000 ] # a - [ 2.940734975000000, -2.975927460000000, 4.314726255000000 ] # b - [ 2.940734975000000, 2.975927460000000, -4.314726255000000 ] # c points: - symbol: O # 1 coordinates: [ 0.738704560000000, 0.725595230000000, 0.013109330000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.212485900000000, 0.725595230000000, 0.486890670000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.746357590000000, 0.721028270000000, 0.474670680000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.746357590000000, 0.271686910000000, 0.025329320000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.253642410000000, 0.728313090000000, 0.974670680000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.253642410000000, 0.278971730000000, 0.525329320000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.787514100000000, 0.274404770000000, 0.513109330000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.261295440000000, 0.274404770000000, 0.986890670000000 ] mass: 15.999400 - symbol: Ti # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: Ti # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 - symbol: Zn # 11 coordinates: [ 0.611340100000000, 0.861340100000000, 0.750000000000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.388659900000000, 0.138659900000000, 0.250000000000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.168014848050093, 0.115882206761226 ] # a* - [ 0.170025522276111, 0.000000000000000, 0.115882206761226 ] # b* - [ 0.170025522276111, 0.168014848050093, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.881469950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.951854920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.629452510000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.513109330000000, 0.225595230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.986890670000000, 0.225595230000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.224670680000000, 0.250000000000000, 0.496357590000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.775329320000000, 0.250000000000000, 0.496357590000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.724670680000000, 0.250000000000000, 0.003642410000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.275329320000000, 0.250000000000000, 0.003642410000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.513109330000000, 0.274404770000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.986890670000000, 0.274404770000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.013109330000000, 0.725595230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.486890670000000, 0.725595230000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 11 coordinates: [ 0.724670680000000, 0.750000000000000, 0.996357590000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.275329320000000, 0.750000000000000, 0.996357590000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.224670680000000, 0.750000000000000, 0.503642410000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.775329320000000, 0.750000000000000, 0.503642410000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.013109330000000, 0.774404770000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.486890670000000, 0.774404770000000 ] mass: 15.999400 reduced_to: 8 - symbol: Ti # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 18 - symbol: Ti # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 18 - symbol: Zn # 21 coordinates: [ 0.500000000000000, 0.250000000000000, 0.361340100000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.250000000000000, 0.138659900000000 ] mass: 65.380000 reduced_to: 24 - symbol: Zn # 25 coordinates: [ 0.000000000000000, 0.750000000000000, 0.861340100000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 27 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.638659900000000 ] mass: 65.380000 reduced_to: 24supercell: lattice: - [ 11.762939899999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.903709839999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.629452510000000 ] # c points: - symbol: O # 1 coordinates: [ 0.250000000000000, 0.256554665000000, 0.225595230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.750000000000000, 0.256554665000000, 0.225595230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.250000000000000, 0.756554665000000, 0.225595230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.750000000000000, 0.756554665000000, 0.225595230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.250000000000000, 0.493445335000000, 0.225595230000000 ] mass: 15.999400 reduced_to: 5 - 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symbol: O # 33 coordinates: [ 0.000000000000000, 0.006554665000000, 0.725595230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.006554665000000, 0.725595230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.506554665000000, 0.725595230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.506554665000000, 0.725595230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.243445335000000, 0.725595230000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.243445335000000, 0.725595230000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.743445335000000, 0.725595230000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.743445335000000, 0.725595230000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 41 coordinates: [ 0.362335340000000, 0.375000000000000, 0.996357590000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 42 coordinates: [ 0.862335340000000, 0.375000000000000, 0.996357590000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 43 coordinates: [ 0.362335340000000, 0.875000000000000, 0.996357590000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 44 coordinates: [ 0.862335340000000, 0.875000000000000, 0.996357590000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 45 coordinates: [ 0.137664660000000, 0.375000000000000, 0.996357590000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 46 coordinates: [ 0.637664660000000, 0.375000000000000, 0.996357590000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 47 coordinates: [ 0.137664660000000, 0.875000000000000, 0.996357590000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 48 coordinates: [ 0.637664660000000, 0.875000000000000, 0.996357590000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 49 coordinates: [ 0.112335340000000, 0.375000000000000, 0.503642410000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 50 coordinates: [ 0.612335340000000, 0.375000000000000, 0.503642410000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 51 coordinates: [ 0.112335340000000, 0.875000000000000, 0.503642410000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 52 coordinates: [ 0.612335340000000, 0.875000000000000, 0.503642410000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 53 coordinates: [ 0.387664660000000, 0.375000000000000, 0.503642410000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 54 coordinates: [ 0.887664660000000, 0.375000000000000, 0.503642410000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 55 coordinates: [ 0.387664660000000, 0.875000000000000, 0.503642410000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 56 coordinates: [ 0.887664660000000, 0.875000000000000, 0.503642410000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 57 coordinates: [ 0.250000000000000, 0.006554665000000, 0.774404770000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 58 coordinates: [ 0.750000000000000, 0.006554665000000, 0.774404770000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 59 coordinates: [ 0.250000000000000, 0.506554665000000, 0.774404770000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 60 coordinates: [ 0.750000000000000, 0.506554665000000, 0.774404770000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 61 coordinates: [ 0.250000000000000, 0.243445335000000, 0.774404770000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 62 coordinates: [ 0.750000000000000, 0.243445335000000, 0.774404770000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 63 coordinates: [ 0.250000000000000, 0.743445335000000, 0.774404770000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 64 coordinates: [ 0.750000000000000, 0.743445335000000, 0.774404770000000 ] mass: 15.999400 reduced_to: 29 - symbol: Ti # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 69 - symbol: Zn # 81 coordinates: [ 0.250000000000000, 0.125000000000000, 0.361340100000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 82 coordinates: [ 0.750000000000000, 0.125000000000000, 0.361340100000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 83 coordinates: [ 0.250000000000000, 0.625000000000000, 0.361340100000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 84 coordinates: [ 0.750000000000000, 0.625000000000000, 0.361340100000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 85 coordinates: [ 0.125000000000000, 0.375000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 86 coordinates: [ 0.625000000000000, 0.375000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 87 coordinates: [ 0.125000000000000, 0.875000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 88 coordinates: [ 0.625000000000000, 0.875000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 89 coordinates: [ 0.375000000000000, 0.375000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 90 coordinates: [ 0.875000000000000, 0.375000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 91 coordinates: [ 0.375000000000000, 0.875000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 92 coordinates: [ 0.875000000000000, 0.875000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 93 coordinates: [ 0.000000000000000, 0.125000000000000, 0.138659900000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 94 coordinates: [ 0.500000000000000, 0.125000000000000, 0.138659900000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 95 coordinates: [ 0.000000000000000, 0.625000000000000, 0.138659900000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 96 coordinates: [ 0.500000000000000, 0.625000000000000, 0.138659900000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 97 coordinates: [ 0.000000000000000, 0.375000000000000, 0.861340100000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 98 coordinates: [ 0.500000000000000, 0.375000000000000, 0.861340100000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 99 coordinates: [ 0.000000000000000, 0.875000000000000, 0.861340100000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 100 coordinates: [ 0.500000000000000, 0.875000000000000, 0.861340100000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 101 coordinates: [ 0.375000000000000, 0.125000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 102 coordinates: [ 0.875000000000000, 0.125000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 103 coordinates: [ 0.375000000000000, 0.625000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 104 coordinates: [ 0.875000000000000, 0.625000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 105 coordinates: [ 0.125000000000000, 0.125000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 106 coordinates: [ 0.625000000000000, 0.125000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 107 coordinates: [ 0.125000000000000, 0.625000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 108 coordinates: [ 0.625000000000000, 0.625000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 109 coordinates: [ 0.250000000000000, 0.375000000000000, 0.638659900000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 110 coordinates: [ 0.750000000000000, 0.375000000000000, 0.638659900000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 111 coordinates: [ 0.250000000000000, 0.875000000000000, 0.638659900000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 112 coordinates: [ 0.750000000000000, 0.875000000000000, 0.638659900000000 ] mass: 65.380000 reduced_to: 93born_effective_charge:- # 1 (O) - [ -1.582585800000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.146206040000000, 0.177924850000000 ] - [ -0.000000000000000, 0.084630230000000, -3.402391610000000 ]- # 2 (O) - [ -1.582585800000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.146206040000000, -0.177924850000000 ] - [ 0.000000000000000, -0.084630230000000, -3.402391610000000 ]- # 3 (O) - [ -2.730626990000000, -0.000000000000000, 0.230215710000000 ] - [ 0.000000000000000, -3.505032580000000, -0.000000000000000 ] - [ 0.352403610000000, 0.000000000000000, -1.875532440000000 ]- # 4 (O) - [ -2.730626990000000, -0.000000000000000, -0.230215710000000 ] - [ 0.000000000000000, -3.505032580000000, -0.000000000000000 ] - [ -0.352403610000000, -0.000000000000000, -1.875532440000000 ]- # 5 (O) - [ -2.730626990000000, -0.000000000000000, -0.230215710000000 ] - [ 0.000000000000000, -3.505032580000000, -0.000000000000000 ] - [ -0.352403610000000, -0.000000000000000, -1.875532440000000 ]- # 6 (O) - 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