# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d41d1fc6-e63a-4bbd-80ae-cf903df79ca4/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 TiH8(NF3)2 / P-3m1 (164) / materials id 865466](https://mdr.nims.go.jp/datasets/b57b9f29-39b9-4745-99ae-bacadc571dee) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.642727850000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.821363930000000, 4.886745680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.096404660000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 - symbol: H # 2 coordinates: [ 0.133320840000000, 0.566660420000000, 0.241706510000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.433339580000000, 0.566660420000000, 0.241706510000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.433339580000000, 0.866679160000000, 0.241706510000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.028660670000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.971339330000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.566660420000000, 0.133320840000000, 0.758293490000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.566660420000000, 0.433339580000000, 0.758293490000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.866679160000000, 0.433339580000000, 0.758293490000000 ] mass: 1.007940 - symbol: N # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.174520820000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.825479180000000 ] mass: 14.006700 - symbol: F # 12 coordinates: [ 0.841037210000000, 0.682074410000000, 0.292063840000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.841037210000000, 0.158962790000000, 0.292063840000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.317925590000000, 0.158962790000000, 0.292063840000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.682074410000000, 0.841037210000000, 0.707936160000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.158962790000000, 0.841037210000000, 0.707936160000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.158962790000000, 0.317925590000000, 0.707936160000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.177219250437534, 0.102317581807551, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.204635163252449, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.196216758031141 ] # c*unit_cell: lattice: - [ 5.642727850000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.821363930000000, 4.886745680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.096404660000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.133320840000000, 0.566660420000000, 0.241706510000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.433339580000000, 0.566660420000000, 0.241706510000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.433339580000000, 0.866679160000000, 0.241706510000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.028660670000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.971339330000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.566660420000000, 0.133320840000000, 0.758293490000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.566660420000000, 0.433339580000000, 0.758293490000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.866679160000000, 0.433339580000000, 0.758293490000000 ] mass: 1.007940 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.174520820000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.825479180000000 ] mass: 14.006700 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.841037210000000, 0.682074410000000, 0.292063840000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.841037210000000, 0.158962790000000, 0.292063840000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.317925590000000, 0.158962790000000, 0.292063840000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.682074410000000, 0.841037210000000, 0.707936160000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.158962790000000, 0.841037210000000, 0.707936160000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.158962790000000, 0.317925590000000, 0.707936160000000 ] mass: 18.998403 reduced_to: 17supercell: lattice: - [ 11.285455700000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.642727860000000, 9.773491360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.192809320000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: H # 9 coordinates: [ 0.066660420000000, 0.283330210000000, 0.120853255000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.566660420000000, 0.283330210000000, 0.120853255000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 11 coordinates: [ 0.066660420000000, 0.783330210000000, 0.120853255000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 12 coordinates: [ 0.566660420000000, 0.783330210000000, 0.120853255000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 13 coordinates: [ 0.066660420000000, 0.283330210000000, 0.620853255000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 14 coordinates: [ 0.566660420000000, 0.283330210000000, 0.620853255000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 15 coordinates: [ 0.066660420000000, 0.783330210000000, 0.620853255000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 16 coordinates: [ 0.566660420000000, 0.783330210000000, 0.620853255000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 17 coordinates: [ 0.216669790000000, 0.283330210000000, 0.120853255000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.716669790000000, 0.283330210000000, 0.120853255000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.216669790000000, 0.783330210000000, 0.120853255000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.716669790000000, 0.783330210000000, 0.120853255000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.216669790000000, 0.283330210000000, 0.620853255000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 22 coordinates: [ 0.716669790000000, 0.283330210000000, 0.620853255000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 23 coordinates: [ 0.216669790000000, 0.783330210000000, 0.620853255000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.716669790000000, 0.783330210000000, 0.620853255000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 25 coordinates: [ 0.216669790000000, 0.433339580000000, 0.120853255000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.716669790000000, 0.433339580000000, 0.120853255000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.216669790000000, 0.933339580000000, 0.120853255000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.716669790000000, 0.933339580000000, 0.120853255000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.216669790000000, 0.433339580000000, 0.620853255000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 30 coordinates: [ 0.716669790000000, 0.433339580000000, 0.620853255000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 31 coordinates: [ 0.216669790000000, 0.933339580000000, 0.620853255000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 32 coordinates: [ 0.716669790000000, 0.933339580000000, 0.620853255000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.014330335000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.014330335000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.014330335000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.014330335000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.333333335000000, 0.166666665000000, 0.514330335000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 38 coordinates: [ 0.833333335000000, 0.166666665000000, 0.514330335000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 39 coordinates: [ 0.333333335000000, 0.666666665000000, 0.514330335000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 40 coordinates: [ 0.833333335000000, 0.666666665000000, 0.514330335000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.485669665000000 ] mass: 1.007940 reduced_to: 41 - 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symbol: H # 69 coordinates: [ 0.433339580000000, 0.216669790000000, 0.879146745000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 70 coordinates: [ 0.933339580000000, 0.216669790000000, 0.879146745000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 71 coordinates: [ 0.433339580000000, 0.716669790000000, 0.879146745000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 72 coordinates: [ 0.933339580000000, 0.716669790000000, 0.879146745000000 ] mass: 1.007940 reduced_to: 65 - symbol: N # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.087260410000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.087260410000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.087260410000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.087260410000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.587260410000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.587260410000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.587260410000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.587260410000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.412739590000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.412739590000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.412739590000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.412739590000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.912739590000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.912739590000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.912739590000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.912739590000000 ] mass: 14.006700 reduced_to: 81 - symbol: F # 89 coordinates: [ 0.420518605000000, 0.341037205000000, 0.146031920000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 90 coordinates: [ 0.920518605000000, 0.341037205000000, 0.146031920000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 91 coordinates: [ 0.420518605000000, 0.841037205000000, 0.146031920000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 92 coordinates: [ 0.920518605000000, 0.841037205000000, 0.146031920000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 93 coordinates: [ 0.420518605000000, 0.341037205000000, 0.646031920000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 94 coordinates: [ 0.920518605000000, 0.341037205000000, 0.646031920000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 95 coordinates: [ 0.420518605000000, 0.841037205000000, 0.646031920000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 96 coordinates: [ 0.920518605000000, 0.841037205000000, 0.646031920000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 97 coordinates: [ 0.420518605000000, 0.079481395000000, 0.146031920000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 98 coordinates: [ 0.920518605000000, 0.079481395000000, 0.146031920000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 99 coordinates: [ 0.420518605000000, 0.579481395000000, 0.146031920000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 100 coordinates: [ 0.920518605000000, 0.579481395000000, 0.146031920000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 101 coordinates: [ 0.420518605000000, 0.079481395000000, 0.646031920000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 102 coordinates: [ 0.920518605000000, 0.079481395000000, 0.646031920000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 103 coordinates: [ 0.420518605000000, 0.579481395000000, 0.646031920000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 104 coordinates: [ 0.920518605000000, 0.579481395000000, 0.646031920000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 105 coordinates: [ 0.158962795000000, 0.079481395000000, 0.146031920000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 106 coordinates: [ 0.658962795000000, 0.079481395000000, 0.146031920000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 107 coordinates: [ 0.158962795000000, 0.579481395000000, 0.146031920000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 108 coordinates: [ 0.658962795000000, 0.579481395000000, 0.146031920000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 109 coordinates: [ 0.158962795000000, 0.079481395000000, 0.646031920000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 110 coordinates: [ 0.658962795000000, 0.079481395000000, 0.646031920000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 111 coordinates: [ 0.158962795000000, 0.579481395000000, 0.646031920000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 112 coordinates: [ 0.658962795000000, 0.579481395000000, 0.646031920000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 113 coordinates: [ 0.341037205000000, 0.420518605000000, 0.353968080000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 114 coordinates: [ 0.841037205000000, 0.420518605000000, 0.353968080000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 115 coordinates: [ 0.341037205000000, 0.920518605000000, 0.353968080000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 116 coordinates: [ 0.841037205000000, 0.920518605000000, 0.353968080000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 117 coordinates: [ 0.341037205000000, 0.420518605000000, 0.853968080000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 118 coordinates: [ 0.841037205000000, 0.420518605000000, 0.853968080000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 119 coordinates: [ 0.341037205000000, 0.920518605000000, 0.853968080000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 120 coordinates: [ 0.841037205000000, 0.920518605000000, 0.853968080000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 121 coordinates: [ 0.079481395000000, 0.420518605000000, 0.353968080000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 122 coordinates: [ 0.579481395000000, 0.420518605000000, 0.353968080000000 ] mass: 18.998403 reduced_to: 121 - 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