# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7d5ab32c-3b7e-4f83-8156-bc0336d102a6/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 Te2Mo / P6_3/mmc (194) / materials id 602](https://mdr.nims.go.jp/datasets/3857ff8d-258a-4f05-ac5a-09218a4c2fdb) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.489311540000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.744655770000000, 3.021832440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.248474870000001 ] # c points: - symbol: Mo # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 95.960000 - symbol: Mo # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 95.960000 - symbol: Te # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.623131700000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.123131700000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.376868300000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.876868300000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.286589485787216, 0.165462516512001, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.330925033024002, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.070182950043691 ] # c*unit_cell: lattice: - [ 3.489311540000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.744655770000000, 3.021832440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.248474870000001 ] # c points: - symbol: Mo # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 95.960000 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.623131700000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.123131700000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.376868300000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.876868300000000 ] mass: 127.600000 reduced_to: 6supercell: lattice: - [ 17.446557700000000, 0.000000000000000, 0.000000000000000 ] # a - [ -8.723278850000000, 15.109162200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.248474870000001 ] # c points: - symbol: Mo # 1 coordinates: [ 0.066666666000000, 0.133333334000000, 0.250000000000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 2 coordinates: [ 0.266666666000000, 0.133333334000000, 0.250000000000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 3 coordinates: [ 0.466666666000000, 0.133333334000000, 0.250000000000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 4 coordinates: [ 0.666666666000000, 0.133333334000000, 0.250000000000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 5 coordinates: [ 0.866666666000000, 0.133333334000000, 0.250000000000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 6 coordinates: [ 0.066666666000000, 0.333333334000000, 0.250000000000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 7 coordinates: [ 0.266666666000000, 0.333333334000000, 0.250000000000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 8 coordinates: [ 0.466666666000000, 0.333333334000000, 0.250000000000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 9 coordinates: [ 0.666666666000000, 0.333333334000000, 0.250000000000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 10 coordinates: [ 0.866666666000000, 0.333333334000000, 0.250000000000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 11 coordinates: [ 0.066666666000000, 0.533333334000000, 0.250000000000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 12 coordinates: [ 0.266666666000000, 0.533333334000000, 0.250000000000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 13 coordinates: [ 0.466666666000000, 0.533333334000000, 0.250000000000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 14 coordinates: [ 0.666666666000000, 0.533333334000000, 0.250000000000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 15 coordinates: [ 0.866666666000000, 0.533333334000000, 0.250000000000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 16 coordinates: [ 0.066666666000000, 0.733333334000000, 0.250000000000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 17 coordinates: [ 0.266666666000000, 0.733333334000000, 0.250000000000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 18 coordinates: [ 0.466666666000000, 0.733333334000000, 0.250000000000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 19 coordinates: [ 0.666666666000000, 0.733333334000000, 0.250000000000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 20 coordinates: [ 0.866666666000000, 0.733333334000000, 0.250000000000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 21 coordinates: [ 0.066666666000000, 0.933333334000000, 0.250000000000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 22 coordinates: [ 0.266666666000000, 0.933333334000000, 0.250000000000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 23 coordinates: [ 0.466666666000000, 0.933333334000000, 0.250000000000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 24 coordinates: [ 0.666666666000000, 0.933333334000000, 0.250000000000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 25 coordinates: [ 0.866666666000000, 0.933333334000000, 0.250000000000000 ] mass: 95.960000 reduced_to: 1 - symbol: Mo # 26 coordinates: [ 0.133333334000000, 0.066666666000000, 0.750000000000000 ] mass: 95.960000 reduced_to: 26 - symbol: Mo # 27 coordinates: [ 0.333333334000000, 0.066666666000000, 0.750000000000000 ] mass: 95.960000 reduced_to: 26 - symbol: Mo # 28 coordinates: [ 0.533333334000000, 0.066666666000000, 0.750000000000000 ] mass: 95.960000 reduced_to: 26 - symbol: Mo # 29 coordinates: [ 0.733333334000000, 0.066666666000000, 0.750000000000000 ] mass: 95.960000 reduced_to: 26 - symbol: Mo # 30 coordinates: [ 0.933333334000000, 0.066666666000000, 0.750000000000000 ] mass: 95.960000 reduced_to: 26 - symbol: Mo # 31 coordinates: [ 0.133333334000000, 0.266666666000000, 0.750000000000000 ] mass: 95.960000 reduced_to: 26 - symbol: Mo # 32 coordinates: [ 0.333333334000000, 0.266666666000000, 0.750000000000000 ] mass: 95.960000 reduced_to: 26 - symbol: Mo # 33 coordinates: [ 0.533333334000000, 0.266666666000000, 0.750000000000000 ] mass: 95.960000 reduced_to: 26 - symbol: Mo # 34 coordinates: [ 0.733333334000000, 0.266666666000000, 0.750000000000000 ] mass: 95.960000 reduced_to: 26 - symbol: Mo # 35 coordinates: [ 0.933333334000000, 0.266666666000000, 0.750000000000000 ] mass: 95.960000 reduced_to: 26 - symbol: Mo # 36 coordinates: [ 0.133333334000000, 0.466666666000000, 0.750000000000000 ] mass: 95.960000 reduced_to: 26 - symbol: Mo # 37 coordinates: [ 0.333333334000000, 0.466666666000000, 0.750000000000000 ] mass: 95.960000 reduced_to: 26 - symbol: Mo # 38 coordinates: [ 0.533333334000000, 0.466666666000000, 0.750000000000000 ] mass: 95.960000 reduced_to: 26 - symbol: Mo # 39 coordinates: [ 0.733333334000000, 0.466666666000000, 0.750000000000000 ] mass: 95.960000 reduced_to: 26 - symbol: Mo # 40 coordinates: [ 0.933333334000000, 0.466666666000000, 0.750000000000000 ] mass: 95.960000 reduced_to: 26 - symbol: Mo # 41 coordinates: [ 0.133333334000000, 0.666666666000000, 0.750000000000000 ] mass: 95.960000 reduced_to: 26 - symbol: Mo # 42 coordinates: [ 0.333333334000000, 0.666666666000000, 0.750000000000000 ] mass: 95.960000 reduced_to: 26 - symbol: Mo # 43 coordinates: [ 0.533333334000000, 0.666666666000000, 0.750000000000000 ] mass: 95.960000 reduced_to: 26 - symbol: Mo # 44 coordinates: [ 0.733333334000000, 0.666666666000000, 0.750000000000000 ] mass: 95.960000 reduced_to: 26 - symbol: Mo # 45 coordinates: [ 0.933333334000000, 0.666666666000000, 0.750000000000000 ] mass: 95.960000 reduced_to: 26 - symbol: Mo # 46 coordinates: [ 0.133333334000000, 0.866666666000000, 0.750000000000000 ] mass: 95.960000 reduced_to: 26 - symbol: Mo # 47 coordinates: [ 0.333333334000000, 0.866666666000000, 0.750000000000000 ] mass: 95.960000 reduced_to: 26 - symbol: Mo # 48 coordinates: [ 0.533333334000000, 0.866666666000000, 0.750000000000000 ] mass: 95.960000 reduced_to: 26 - symbol: Mo # 49 coordinates: [ 0.733333334000000, 0.866666666000000, 0.750000000000000 ] mass: 95.960000 reduced_to: 26 - symbol: Mo # 50 coordinates: [ 0.933333334000000, 0.866666666000000, 0.750000000000000 ] mass: 95.960000 reduced_to: 26 - symbol: Te # 51 coordinates: [ 0.066666666000000, 0.133333334000000, 0.623131700000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 52 coordinates: [ 0.266666666000000, 0.133333334000000, 0.623131700000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 53 coordinates: [ 0.466666666000000, 0.133333334000000, 0.623131700000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 54 coordinates: [ 0.666666666000000, 0.133333334000000, 0.623131700000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 55 coordinates: [ 0.866666666000000, 0.133333334000000, 0.623131700000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 56 coordinates: [ 0.066666666000000, 0.333333334000000, 0.623131700000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 57 coordinates: [ 0.266666666000000, 0.333333334000000, 0.623131700000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 58 coordinates: [ 0.466666666000000, 0.333333334000000, 0.623131700000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 59 coordinates: [ 0.666666666000000, 0.333333334000000, 0.623131700000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 60 coordinates: [ 0.866666666000000, 0.333333334000000, 0.623131700000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 61 coordinates: [ 0.066666666000000, 0.533333334000000, 0.623131700000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 62 coordinates: [ 0.266666666000000, 0.533333334000000, 0.623131700000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 63 coordinates: [ 0.466666666000000, 0.533333334000000, 0.623131700000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 64 coordinates: [ 0.666666666000000, 0.533333334000000, 0.623131700000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 65 coordinates: [ 0.866666666000000, 0.533333334000000, 0.623131700000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 66 coordinates: [ 0.066666666000000, 0.733333334000000, 0.623131700000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 67 coordinates: [ 0.266666666000000, 0.733333334000000, 0.623131700000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 68 coordinates: [ 0.466666666000000, 0.733333334000000, 0.623131700000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 69 coordinates: [ 0.666666666000000, 0.733333334000000, 0.623131700000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 70 coordinates: [ 0.866666666000000, 0.733333334000000, 0.623131700000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 71 coordinates: [ 0.066666666000000, 0.933333334000000, 0.623131700000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 72 coordinates: [ 0.266666666000000, 0.933333334000000, 0.623131700000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 73 coordinates: [ 0.466666666000000, 0.933333334000000, 0.623131700000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 74 coordinates: [ 0.666666666000000, 0.933333334000000, 0.623131700000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 75 coordinates: [ 0.866666666000000, 0.933333334000000, 0.623131700000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 76 coordinates: [ 0.133333334000000, 0.066666666000000, 0.123131700000000 ] mass: 127.600000 reduced_to: 76 - symbol: Te # 77 coordinates: [ 0.333333334000000, 0.066666666000000, 0.123131700000000 ] mass: 127.600000 reduced_to: 76 - symbol: Te # 78 coordinates: [ 0.533333334000000, 0.066666666000000, 0.123131700000000 ] mass: 127.600000 reduced_to: 76 - symbol: Te # 79 coordinates: [ 0.733333334000000, 0.066666666000000, 0.123131700000000 ] mass: 127.600000 reduced_to: 76 - symbol: Te # 80 coordinates: [ 0.933333334000000, 0.066666666000000, 0.123131700000000 ] mass: 127.600000 reduced_to: 76 - 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symbol: Te # 99 coordinates: [ 0.733333334000000, 0.866666666000000, 0.123131700000000 ] mass: 127.600000 reduced_to: 76 - symbol: Te # 100 coordinates: [ 0.933333334000000, 0.866666666000000, 0.123131700000000 ] mass: 127.600000 reduced_to: 76 - symbol: Te # 101 coordinates: [ 0.133333334000000, 0.066666666000000, 0.376868300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 102 coordinates: [ 0.333333334000000, 0.066666666000000, 0.376868300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 103 coordinates: [ 0.533333334000000, 0.066666666000000, 0.376868300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 104 coordinates: [ 0.733333334000000, 0.066666666000000, 0.376868300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 105 coordinates: [ 0.933333334000000, 0.066666666000000, 0.376868300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 106 coordinates: [ 0.133333334000000, 0.266666666000000, 0.376868300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 107 coordinates: [ 0.333333334000000, 0.266666666000000, 0.376868300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 108 coordinates: [ 0.533333334000000, 0.266666666000000, 0.376868300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 109 coordinates: [ 0.733333334000000, 0.266666666000000, 0.376868300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 110 coordinates: [ 0.933333334000000, 0.266666666000000, 0.376868300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 111 coordinates: [ 0.133333334000000, 0.466666666000000, 0.376868300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 112 coordinates: [ 0.333333334000000, 0.466666666000000, 0.376868300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 113 coordinates: [ 0.533333334000000, 0.466666666000000, 0.376868300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 114 coordinates: [ 0.733333334000000, 0.466666666000000, 0.376868300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 115 coordinates: [ 0.933333334000000, 0.466666666000000, 0.376868300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 116 coordinates: [ 0.133333334000000, 0.666666666000000, 0.376868300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 117 coordinates: [ 0.333333334000000, 0.666666666000000, 0.376868300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 118 coordinates: [ 0.533333334000000, 0.666666666000000, 0.376868300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 119 coordinates: [ 0.733333334000000, 0.666666666000000, 0.376868300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 120 coordinates: [ 0.933333334000000, 0.666666666000000, 0.376868300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 121 coordinates: [ 0.133333334000000, 0.866666666000000, 0.376868300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 122 coordinates: [ 0.333333334000000, 0.866666666000000, 0.376868300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 123 coordinates: [ 0.533333334000000, 0.866666666000000, 0.376868300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 124 coordinates: [ 0.733333334000000, 0.866666666000000, 0.376868300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 125 coordinates: [ 0.933333334000000, 0.866666666000000, 0.376868300000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 126 coordinates: [ 0.066666666000000, 0.133333334000000, 0.876868300000000 ] mass: 127.600000 reduced_to: 126 - symbol: Te # 127 coordinates: [ 0.266666666000000, 0.133333334000000, 0.876868300000000 ] mass: 127.600000 reduced_to: 126 - symbol: Te # 128 coordinates: [ 0.466666666000000, 0.133333334000000, 0.876868300000000 ] mass: 127.600000 reduced_to: 126 - symbol: Te # 129 coordinates: [ 0.666666666000000, 0.133333334000000, 0.876868300000000 ] mass: 127.600000 reduced_to: 126 - symbol: Te # 130 coordinates: [ 0.866666666000000, 0.133333334000000, 0.876868300000000 ] mass: 127.600000 reduced_to: 126 - symbol: Te # 131 coordinates: [ 0.066666666000000, 0.333333334000000, 0.876868300000000 ] mass: 127.600000 reduced_to: 126 - symbol: Te # 132 coordinates: [ 0.266666666000000, 0.333333334000000, 0.876868300000000 ] mass: 127.600000 reduced_to: 126 - symbol: Te # 133 coordinates: [ 0.466666666000000, 0.333333334000000, 0.876868300000000 ] mass: 127.600000 reduced_to: 126 - symbol: Te # 134 coordinates: [ 0.666666666000000, 0.333333334000000, 0.876868300000000 ] mass: 127.600000 reduced_to: 126 - symbol: Te # 135 coordinates: [ 0.866666666000000, 0.333333334000000, 0.876868300000000 ] mass: 127.600000 reduced_to: 126 - symbol: Te # 136 coordinates: [ 0.066666666000000, 0.533333334000000, 0.876868300000000 ] mass: 127.600000 reduced_to: 126 - symbol: Te # 137 coordinates: [ 0.266666666000000, 0.533333334000000, 0.876868300000000 ] mass: 127.600000 reduced_to: 126 - symbol: Te # 138 coordinates: [ 0.466666666000000, 0.533333334000000, 0.876868300000000 ] mass: 127.600000 reduced_to: 126 - symbol: Te # 139 coordinates: [ 0.666666666000000, 0.533333334000000, 0.876868300000000 ] mass: 127.600000 reduced_to: 126 - symbol: Te # 140 coordinates: [ 0.866666666000000, 0.533333334000000, 0.876868300000000 ] mass: 127.600000 reduced_to: 126 - symbol: Te # 141 coordinates: [ 0.066666666000000, 0.733333334000000, 0.876868300000000 ] mass: 127.600000 reduced_to: 126 - symbol: Te # 142 coordinates: [ 0.266666666000000, 0.733333334000000, 0.876868300000000 ] mass: 127.600000 reduced_to: 126 - symbol: Te # 143 coordinates: [ 0.466666666000000, 0.733333334000000, 0.876868300000000 ] mass: 127.600000 reduced_to: 126 - symbol: Te # 144 coordinates: [ 0.666666666000000, 0.733333334000000, 0.876868300000000 ] mass: 127.600000 reduced_to: 126 - symbol: Te # 145 coordinates: [ 0.866666666000000, 0.733333334000000, 0.876868300000000 ] mass: 127.600000 reduced_to: 126 - symbol: Te # 146 coordinates: [ 0.066666666000000, 0.933333334000000, 0.876868300000000 ] mass: 127.600000 reduced_to: 126 - symbol: Te # 147 coordinates: [ 0.266666666000000, 0.933333334000000, 0.876868300000000 ] mass: 127.600000 reduced_to: 126 - 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