# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e741bd8c-fcd1-4d83-b024-d09349a0afc2/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 Ga2TeSe2 / I4_1md (109) / materials id 28423](https://mdr.nims.go.jp/datasets/ed1b6978-53d2-45e7-b9d3-eed8a16d9035) ## 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: "I4_1md" number: 109 Hall_symbol: "I 4bw -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: - [ -3.627524195000000, 3.627524195000000, 5.336606270000000 ] # a - [ 3.627524195000000, -3.627524195000000, 5.336606270000000 ] # b - [ 3.627524195000000, 3.627524195000000, -5.336606270000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.200604300000000, 0.426078200000000, 0.774526100000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.176078200000000, 0.901552100000000, 0.725473900000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.176078200000000, 0.450604300000000, 0.274526100000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.651552100000000, 0.426078200000000, 0.225473900000000 ] mass: 69.723000 - symbol: Se # 5 coordinates: [ 0.404548600000000, 0.652228630000000, 0.752319970000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.402228630000000, 0.149908660000000, 0.747680030000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.402228630000000, 0.654548600000000, 0.252319970000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.899908660000000, 0.652228630000000, 0.247680030000000 ] mass: 78.960000 - symbol: Te # 9 coordinates: [ 0.024386320000000, 0.024386320000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.774386320000000, 0.274386320000000, 0.500000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.137835055845851, 0.093692503194544 ] # a* - [ 0.137835055845851, 0.000000000000000, 0.093692503194544 ] # b* - [ 0.137835055845851, 0.137835055845851, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.255048390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.255048390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.673212540000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.000000000000000, 0.774526100000000, 0.426078200000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.725473900000000, 0.000000000000000, 0.176078200000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.274526100000000, 0.000000000000000, 0.176078200000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.000000000000000, 0.225473900000000, 0.426078200000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.500000000000000, 0.274526100000000, 0.926078200000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 6 coordinates: [ 0.225473900000000, 0.500000000000000, 0.676078200000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 7 coordinates: [ 0.774526100000000, 0.500000000000000, 0.676078200000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 8 coordinates: [ 0.500000000000000, 0.725473900000000, 0.926078200000000 ] mass: 69.723000 reduced_to: 4 - symbol: Se # 9 coordinates: [ 0.500000000000000, 0.252319970000000, 0.152228630000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.747680030000000, 0.000000000000000, 0.402228630000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.252319970000000, 0.000000000000000, 0.402228630000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.500000000000000, 0.747680030000000, 0.152228630000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.000000000000000, 0.752319970000000, 0.652228630000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 14 coordinates: [ 0.247680030000000, 0.500000000000000, 0.902228630000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 15 coordinates: [ 0.752319970000000, 0.500000000000000, 0.902228630000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 16 coordinates: [ 0.000000000000000, 0.247680030000000, 0.652228630000000 ] mass: 78.960000 reduced_to: 12 - symbol: Te # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.024386320000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.274386320000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.524386320000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.774386320000000 ] mass: 127.600000 reduced_to: 18supercell: lattice: - [ 14.510096780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.510096780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.673212540000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.000000000000000, 0.387263050000000, 0.426078200000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.500000000000000, 0.387263050000000, 0.426078200000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.000000000000000, 0.887263050000000, 0.426078200000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.500000000000000, 0.887263050000000, 0.426078200000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.362736950000000, 0.000000000000000, 0.176078200000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.862736950000000, 0.000000000000000, 0.176078200000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 7 coordinates: [ 0.362736950000000, 0.500000000000000, 0.176078200000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 8 coordinates: [ 0.862736950000000, 0.500000000000000, 0.176078200000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 9 coordinates: [ 0.137263050000000, 0.000000000000000, 0.176078200000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.637263050000000, 0.000000000000000, 0.176078200000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 11 coordinates: [ 0.137263050000000, 0.500000000000000, 0.176078200000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 12 coordinates: [ 0.637263050000000, 0.500000000000000, 0.176078200000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 13 coordinates: [ 0.000000000000000, 0.112736950000000, 0.426078200000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.500000000000000, 0.112736950000000, 0.426078200000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.000000000000000, 0.612736950000000, 0.426078200000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.500000000000000, 0.612736950000000, 0.426078200000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.250000000000000, 0.137263050000000, 0.926078200000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 18 coordinates: [ 0.750000000000000, 0.137263050000000, 0.926078200000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 19 coordinates: [ 0.250000000000000, 0.637263050000000, 0.926078200000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 20 coordinates: [ 0.750000000000000, 0.637263050000000, 0.926078200000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 21 coordinates: [ 0.112736950000000, 0.250000000000000, 0.676078200000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 22 coordinates: [ 0.612736950000000, 0.250000000000000, 0.676078200000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 23 coordinates: [ 0.112736950000000, 0.750000000000000, 0.676078200000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 24 coordinates: [ 0.612736950000000, 0.750000000000000, 0.676078200000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 25 coordinates: [ 0.387263050000000, 0.250000000000000, 0.676078200000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 26 coordinates: [ 0.887263050000000, 0.250000000000000, 0.676078200000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 27 coordinates: [ 0.387263050000000, 0.750000000000000, 0.676078200000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 28 coordinates: [ 0.887263050000000, 0.750000000000000, 0.676078200000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 29 coordinates: [ 0.250000000000000, 0.362736950000000, 0.926078200000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 30 coordinates: [ 0.750000000000000, 0.362736950000000, 0.926078200000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 31 coordinates: [ 0.250000000000000, 0.862736950000000, 0.926078200000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 32 coordinates: [ 0.750000000000000, 0.862736950000000, 0.926078200000000 ] mass: 69.723000 reduced_to: 13 - symbol: Se # 33 coordinates: [ 0.250000000000000, 0.126159985000000, 0.152228630000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.750000000000000, 0.126159985000000, 0.152228630000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.250000000000000, 0.626159985000000, 0.152228630000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.750000000000000, 0.626159985000000, 0.152228630000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.373840015000000, 0.000000000000000, 0.402228630000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.873840015000000, 0.000000000000000, 0.402228630000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.373840015000000, 0.500000000000000, 0.402228630000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.873840015000000, 0.500000000000000, 0.402228630000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.126159985000000, 0.000000000000000, 0.402228630000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.626159985000000, 0.000000000000000, 0.402228630000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.126159985000000, 0.500000000000000, 0.402228630000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.626159985000000, 0.500000000000000, 0.402228630000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.250000000000000, 0.373840015000000, 0.152228630000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.750000000000000, 0.373840015000000, 0.152228630000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.250000000000000, 0.873840015000000, 0.152228630000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.750000000000000, 0.873840015000000, 0.152228630000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.000000000000000, 0.376159985000000, 0.652228630000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 50 coordinates: [ 0.500000000000000, 0.376159985000000, 0.652228630000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 51 coordinates: [ 0.000000000000000, 0.876159985000000, 0.652228630000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 52 coordinates: [ 0.500000000000000, 0.876159985000000, 0.652228630000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 53 coordinates: [ 0.123840015000000, 0.250000000000000, 0.902228630000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 54 coordinates: [ 0.623840015000000, 0.250000000000000, 0.902228630000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 55 coordinates: [ 0.123840015000000, 0.750000000000000, 0.902228630000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 56 coordinates: [ 0.623840015000000, 0.750000000000000, 0.902228630000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 57 coordinates: [ 0.376159985000000, 0.250000000000000, 0.902228630000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 58 coordinates: [ 0.876159985000000, 0.250000000000000, 0.902228630000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 59 coordinates: [ 0.376159985000000, 0.750000000000000, 0.902228630000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 60 coordinates: [ 0.876159985000000, 0.750000000000000, 0.902228630000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 61 coordinates: [ 0.000000000000000, 0.123840015000000, 0.652228630000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 62 coordinates: [ 0.500000000000000, 0.123840015000000, 0.652228630000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 63 coordinates: [ 0.000000000000000, 0.623840015000000, 0.652228630000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 64 coordinates: [ 0.500000000000000, 0.623840015000000, 0.652228630000000 ] mass: 78.960000 reduced_to: 45 - symbol: Te # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.024386320000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.024386320000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.024386320000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.024386320000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.274386320000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.274386320000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.274386320000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.274386320000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.524386320000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.524386320000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.524386320000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.524386320000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.774386320000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.774386320000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.774386320000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.774386320000000 ] mass: 127.600000 reduced_to: 69born_effective_charge:- # 1 (Ga) - [ 1.548353240000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.388001390000000, -0.175127080000000 ] - [ -0.000000000000000, -0.677294080000000, 2.124971030000000 ]- # 2 (Ga) - [ 3.388001390000000, 0.000000000000000, 0.175127080000000 ] - [ -0.000000000000000, 1.548353240000000, -0.000000000000000 ] - [ 0.677294080000000, 0.000000000000000, 2.124971030000000 ]- # 3 (Ga) - [ 3.388001390000000, 0.000000000000000, -0.175127080000000 ] - [ -0.000000000000000, 1.548353240000000, 0.000000000000000 ] - [ -0.677294080000000, 0.000000000000000, 2.124971030000000 ]- # 4 (Ga) - [ 1.548353240000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.388001390000000, 0.175127080000000 ] - [ -0.000000000000000, 0.677294080000000, 2.124971030000000 ]- # 5 (Se) - [ -1.969331270000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.546430450000000, 0.557638910000000 ] - [ -0.000000000000000, 0.595103840000000, -1.676114620000000 ]- # 6 (Se) - [ -1.546430450000000, -0.000000000000000, -0.557638910000000 ] - [ 0.000000000000000, -1.969331270000000, 0.000000000000000 ] - [ -0.595103840000000, -0.000000000000000, -1.676114620000000 ]- # 7 (Se) - [ -1.546430450000000, 0.000000000000000, 0.557638910000000 ] - [ 0.000000000000000, -1.969331270000000, -0.000000000000000 ] - [ 0.595103840000000, 0.000000000000000, -1.676114620000000 ]- # 8 (Se) - [ -1.969331270000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.546430450000000, -0.557638910000000 ] - [ 0.000000000000000, -0.595103840000000, -1.676114620000000 ]- # 9 (Te) - [ -2.103282770000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -0.737903060000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.897712830000000 ]- # 10 (Te) - [ -0.737903060000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.103282770000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.897712830000000 ]dielectric_constant: - [ 7.996705900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.996705900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.129558390000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0648654400000000, -0.0061316800000000, 0.0029694800000000 ] - [ 0.0008002600000000, -0.0050711000000000, 0.0027345800000000 ] - [ 0.0007219000000000, -0.0050684900000000, 0.0027393700000000 ] - [ -0.0000628300000000, -0.0050741800000000, 0.0027374100000000 ] - [ 0.0049624200000000, 0.0002189400000000, 0.0027026100000000 ] - [ 0.0049340000000000, -0.0003548800000000, 0.0024456800000000 ] - [ 0.0062548100000000, -0.0001926100000000, 0.0026950100000000 ] - [ 0.0059647800000000, 0.0000904600000000, 0.0113147400000000 ] - [ -0.0052099400000000, 0.0003516700000000, 0.0030048800000000 ] - [ -0.0051825000000000, -0.0002210100000000, 0.0027479900000000 ] - [ -0.0041764500000000, -0.0000852300000000, -0.0058640100000000 ] - [ -0.0038900900000000, 0.0001957100000000, 0.0027588200000000 ] - 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