# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/084fc263-6abb-443c-9e37-177de237ccf2/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 Ag10Te4Br3 / Cmcm (63) / materials id 568392](https://mdr.nims.go.jp/datasets/13ffe544-8c76-4552-93f7-d4bf98d3f85c) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.510478265000000, -7.683997465000000, 0.000000000000000 ] # a - [ 7.510478265000000, 7.683997465000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.658703510000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.175852740000000, 0.632569340000000, 0.600578730000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.630269110000000, 0.369730890000000, 0.750000000000000 ] mass: 107.868200 - symbol: Ag # 3 coordinates: [ 0.154397250000000, 0.638459510000000, 0.127137710000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.154397250000000, 0.638459510000000, 0.372862290000000 ] mass: 107.868200 - symbol: Ag # 5 coordinates: [ 0.595282320000000, 0.697991260000000, 0.146735740000000 ] mass: 107.868200 - symbol: Ag # 6 coordinates: [ 0.697991260000000, 0.595282320000000, 0.646735740000000 ] mass: 107.868200 - symbol: Ag # 7 coordinates: [ 0.064142040000000, 0.121558860000000, 0.250000000000000 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.824147260000000, 0.367430660000000, 0.399421270000000 ] mass: 107.868200 - symbol: Ag # 9 coordinates: [ 0.367430660000000, 0.824147260000000, 0.899421270000000 ] mass: 107.868200 - symbol: Ag # 10 coordinates: [ 0.139993650000000, 0.860006350000000, 0.250000000000000 ] mass: 107.868200 - symbol: Ag # 11 coordinates: [ 0.632569340000000, 0.175852740000000, 0.100578730000000 ] mass: 107.868200 - symbol: Ag # 12 coordinates: [ 0.824706020000000, 0.980504660000000, 0.575767220000000 ] mass: 107.868200 - symbol: Ag # 13 coordinates: [ 0.019495340000000, 0.175293980000000, 0.924232780000000 ] mass: 107.868200 - symbol: Ag # 14 coordinates: [ 0.595282320000000, 0.697991260000000, 0.353264260000000 ] mass: 107.868200 - symbol: Ag # 15 coordinates: [ 0.632569340000000, 0.175852740000000, 0.399421270000000 ] mass: 107.868200 - symbol: Ag # 16 coordinates: [ 0.845602750000000, 0.361540490000000, 0.627137710000000 ] mass: 107.868200 - symbol: Ag # 17 coordinates: [ 0.369730890000000, 0.630269110000000, 0.250000000000000 ] mass: 107.868200 - symbol: Ag # 18 coordinates: [ 0.175293980000000, 0.019495340000000, 0.075767220000000 ] mass: 107.868200 - symbol: Ag # 19 coordinates: [ 0.878441140000000, 0.935857960000000, 0.250000000000000 ] mass: 107.868200 - symbol: Ag # 20 coordinates: [ 0.860006350000000, 0.139993650000000, 0.750000000000000 ] mass: 107.868200 - symbol: Ag # 21 coordinates: [ 0.638459510000000, 0.154397250000000, 0.872862290000000 ] mass: 107.868200 - symbol: Ag # 22 coordinates: [ 0.980504660000000, 0.824706020000000, 0.075767220000000 ] mass: 107.868200 - symbol: Ag # 23 coordinates: [ 0.361540490000000, 0.845602750000000, 0.372862290000000 ] mass: 107.868200 - symbol: Ag # 24 coordinates: [ 0.019495340000000, 0.175293980000000, 0.575767220000000 ] mass: 107.868200 - symbol: Ag # 25 coordinates: [ 0.121558860000000, 0.064142040000000, 0.750000000000000 ] mass: 107.868200 - symbol: Ag # 26 coordinates: [ 0.638459510000000, 0.154397250000000, 0.627137710000000 ] mass: 107.868200 - symbol: Ag # 27 coordinates: [ 0.404717680000000, 0.302008740000000, 0.853264260000000 ] mass: 107.868200 - symbol: Ag # 28 coordinates: [ 0.845602750000000, 0.361540490000000, 0.872862290000000 ] mass: 107.868200 - symbol: Ag # 29 coordinates: [ 0.697991260000000, 0.595282320000000, 0.853264260000000 ] mass: 107.868200 - symbol: Ag # 30 coordinates: [ 0.824147260000000, 0.367430660000000, 0.100578730000000 ] mass: 107.868200 - symbol: Ag # 31 coordinates: [ 0.824706020000000, 0.980504660000000, 0.924232780000000 ] mass: 107.868200 - symbol: Ag # 32 coordinates: [ 0.361540490000000, 0.845602750000000, 0.127137710000000 ] mass: 107.868200 - symbol: Ag # 33 coordinates: [ 0.175293980000000, 0.019495340000000, 0.424232780000000 ] mass: 107.868200 - symbol: Ag # 34 coordinates: [ 0.302008740000000, 0.404717680000000, 0.146735740000000 ] mass: 107.868200 - symbol: Ag # 35 coordinates: [ 0.367430660000000, 0.824147260000000, 0.600578730000000 ] mass: 107.868200 - symbol: Ag # 36 coordinates: [ 0.935857960000000, 0.878441140000000, 0.750000000000000 ] mass: 107.868200 - symbol: Ag # 37 coordinates: [ 0.302008740000000, 0.404717680000000, 0.353264260000000 ] mass: 107.868200 - symbol: Ag # 38 coordinates: [ 0.980504660000000, 0.824706020000000, 0.424232780000000 ] mass: 107.868200 - symbol: Ag # 39 coordinates: [ 0.175852740000000, 0.632569340000000, 0.899421270000000 ] mass: 107.868200 - symbol: Ag # 40 coordinates: [ 0.404717680000000, 0.302008740000000, 0.646735740000000 ] mass: 107.868200 - symbol: Te # 41 coordinates: [ 0.316167150000000, 0.052374050000000, 0.250000000000000 ] mass: 127.600000 - symbol: Te # 42 coordinates: [ 0.703666810000000, 0.490190290000000, 0.250000000000000 ] mass: 127.600000 - symbol: Te # 43 coordinates: [ 0.611615930000000, 0.388384070000000, 0.955745220000000 ] mass: 127.600000 - symbol: Te # 44 coordinates: [ 0.115462980000000, 0.884537020000000, 0.908802080000000 ] mass: 127.600000 - symbol: Te # 45 coordinates: [ 0.052374050000000, 0.316167150000000, 0.750000000000000 ] mass: 127.600000 - symbol: Te # 46 coordinates: [ 0.947625950000000, 0.683832850000000, 0.250000000000000 ] mass: 127.600000 - symbol: Te # 47 coordinates: [ 0.509809710000000, 0.296333190000000, 0.250000000000000 ] mass: 127.600000 - symbol: Te # 48 coordinates: [ 0.683832850000000, 0.947625950000000, 0.750000000000000 ] mass: 127.600000 - symbol: Te # 49 coordinates: [ 0.388384070000000, 0.611615930000000, 0.044254780000000 ] mass: 127.600000 - symbol: Te # 50 coordinates: [ 0.490190290000000, 0.703666810000000, 0.750000000000000 ] mass: 127.600000 - symbol: Te # 51 coordinates: [ 0.115462980000000, 0.884537020000000, 0.591197920000000 ] mass: 127.600000 - symbol: Te # 52 coordinates: [ 0.611615930000000, 0.388384070000000, 0.544254780000000 ] mass: 127.600000 - symbol: Te # 53 coordinates: [ 0.884537020000000, 0.115462980000000, 0.408802080000000 ] mass: 127.600000 - symbol: Te # 54 coordinates: [ 0.884537020000000, 0.115462980000000, 0.091197920000000 ] mass: 127.600000 - symbol: Te # 55 coordinates: [ 0.388384070000000, 0.611615930000000, 0.455745220000000 ] mass: 127.600000 - symbol: Te # 56 coordinates: [ 0.296333190000000, 0.509809710000000, 0.750000000000000 ] mass: 127.600000 - symbol: Br # 57 coordinates: [ 0.751264690000000, 0.751264690000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 58 coordinates: [ 0.086109120000000, 0.367780940000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 59 coordinates: [ 0.751264690000000, 0.751264690000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 60 coordinates: [ 0.248735310000000, 0.248735310000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 61 coordinates: [ 0.913890880000000, 0.632219060000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 62 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 63 coordinates: [ 0.248735310000000, 0.248735310000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 64 coordinates: [ 0.632219060000000, 0.913890880000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 65 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 66 coordinates: [ 0.367780940000000, 0.086109120000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 67 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 68 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.066573656478054, -0.065070297365071, 0.000000000000000 ] # a* - [ 0.066573656478054, 0.065070297365071, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.073213390953824 ] # c*unit_cell: lattice: - [ 15.020956529999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.367994930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.658703510000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.404211040000000, 0.228358300000000, 0.600578730000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.500000000000000, 0.869730890000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.396428380000000, 0.242031130000000, 0.127137710000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.396428380000000, 0.242031130000000, 0.372862290000000 ] mass: 107.868200 reduced_to: 4 - symbol: Ag # 5 coordinates: [ 0.646636790000000, 0.051354470000000, 0.146735740000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.646636790000000, 0.948645530000000, 0.646735740000000 ] mass: 107.868200 reduced_to: 6 - symbol: Ag # 7 coordinates: [ 0.092850450000000, 0.028708410000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.595788960000000, 0.771641700000000, 0.399421270000000 ] mass: 107.868200 reduced_to: 8 - symbol: Ag # 9 coordinates: [ 0.595788960000000, 0.228358300000000, 0.899421270000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.500000000000000, 0.360006350000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 11 coordinates: [ 0.404211040000000, 0.771641700000000, 0.100578730000000 ] mass: 107.868200 reduced_to: 11 - symbol: Ag # 12 coordinates: [ 0.902605340000000, 0.077899320000000, 0.575767220000000 ] mass: 107.868200 reduced_to: 12 - symbol: Ag # 13 coordinates: [ 0.097394660000000, 0.077899320000000, 0.924232780000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.646636790000000, 0.051354470000000, 0.353264260000000 ] mass: 107.868200 reduced_to: 14 - symbol: Ag # 15 coordinates: [ 0.404211040000000, 0.771641700000000, 0.399421270000000 ] mass: 107.868200 reduced_to: 15 - symbol: Ag # 16 coordinates: [ 0.603571620000000, 0.757968870000000, 0.627137710000000 ] mass: 107.868200 reduced_to: 16 - symbol: Ag # 17 coordinates: [ 0.500000000000000, 0.130269110000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.097394660000000, 0.922100680000000, 0.075767220000000 ] mass: 107.868200 reduced_to: 18 - symbol: Ag # 19 coordinates: [ 0.907149550000000, 0.028708410000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 20 coordinates: [ 0.500000000000000, 0.639993650000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 20 - symbol: Ag # 21 coordinates: [ 0.396428380000000, 0.757968870000000, 0.872862290000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 22 coordinates: [ 0.902605340000000, 0.922100680000000, 0.075767220000000 ] mass: 107.868200 reduced_to: 22 - symbol: Ag # 23 coordinates: [ 0.603571620000000, 0.242031130000000, 0.372862290000000 ] mass: 107.868200 reduced_to: 23 - symbol: Ag # 24 coordinates: [ 0.097394660000000, 0.077899320000000, 0.575767220000000 ] mass: 107.868200 reduced_to: 24 - symbol: Ag # 25 coordinates: [ 0.092850450000000, 0.971291590000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 26 coordinates: [ 0.396428380000000, 0.757968870000000, 0.627137710000000 ] mass: 107.868200 reduced_to: 26 - symbol: Ag # 27 coordinates: [ 0.353363210000000, 0.948645530000000, 0.853264260000000 ] mass: 107.868200 reduced_to: 27 - symbol: Ag # 28 coordinates: [ 0.603571620000000, 0.757968870000000, 0.872862290000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 29 coordinates: [ 0.646636790000000, 0.948645530000000, 0.853264260000000 ] mass: 107.868200 reduced_to: 29 - symbol: Ag # 30 coordinates: [ 0.595788960000000, 0.771641700000000, 0.100578730000000 ] mass: 107.868200 reduced_to: 30 - symbol: Ag # 31 coordinates: [ 0.902605340000000, 0.077899320000000, 0.924232780000000 ] mass: 107.868200 reduced_to: 31 - symbol: Ag # 32 coordinates: [ 0.603571620000000, 0.242031130000000, 0.127137710000000 ] mass: 107.868200 reduced_to: 32 - symbol: Ag # 33 coordinates: [ 0.097394660000000, 0.922100680000000, 0.424232780000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 34 coordinates: [ 0.353363210000000, 0.051354470000000, 0.146735740000000 ] mass: 107.868200 reduced_to: 34 - symbol: Ag # 35 coordinates: [ 0.595788960000000, 0.228358300000000, 0.600578730000000 ] mass: 107.868200 reduced_to: 35 - symbol: Ag # 36 coordinates: [ 0.907149550000000, 0.971291590000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 36 - symbol: Ag # 37 coordinates: [ 0.353363210000000, 0.051354470000000, 0.353264260000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 38 coordinates: [ 0.902605340000000, 0.922100680000000, 0.424232780000000 ] mass: 107.868200 reduced_to: 38 - symbol: Ag # 39 coordinates: [ 0.404211040000000, 0.228358300000000, 0.899421270000000 ] mass: 107.868200 reduced_to: 39 - symbol: Ag # 40 coordinates: [ 0.353363210000000, 0.948645530000000, 0.646735740000000 ] mass: 107.868200 reduced_to: 40 - symbol: Ag # 41 coordinates: [ 0.904211040000000, 0.728358300000000, 0.600578730000000 ] mass: 107.868200 reduced_to: 1 - 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symbol: Ag # 78 coordinates: [ 0.402605340000000, 0.422100680000000, 0.424232780000000 ] mass: 107.868200 reduced_to: 38 - symbol: Ag # 79 coordinates: [ 0.904211040000000, 0.728358300000000, 0.899421270000000 ] mass: 107.868200 reduced_to: 39 - symbol: Ag # 80 coordinates: [ 0.853363210000000, 0.448645530000000, 0.646735740000000 ] mass: 107.868200 reduced_to: 40 - symbol: Te # 81 coordinates: [ 0.184270600000000, 0.868103450000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 82 coordinates: [ 0.596928550000000, 0.893261740000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 82 - symbol: Te # 83 coordinates: [ 0.500000000000000, 0.888384070000000, 0.955745220000000 ] mass: 127.600000 reduced_to: 83 - symbol: Te # 84 coordinates: [ 0.500000000000000, 0.384537020000000, 0.908802080000000 ] mass: 127.600000 reduced_to: 84 - symbol: Te # 85 coordinates: [ 0.184270600000000, 0.131896550000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 86 coordinates: [ 0.815729400000000, 0.868103450000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 86 - symbol: Te # 87 coordinates: [ 0.403071450000000, 0.893261740000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 87 - symbol: Te # 88 coordinates: [ 0.815729400000000, 0.131896550000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 88 - symbol: Te # 89 coordinates: [ 0.500000000000000, 0.111615930000000, 0.044254780000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 90 coordinates: [ 0.596928550000000, 0.106738260000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 90 - symbol: Te # 91 coordinates: [ 0.500000000000000, 0.384537020000000, 0.591197920000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 92 coordinates: [ 0.500000000000000, 0.888384070000000, 0.544254780000000 ] mass: 127.600000 reduced_to: 92 - symbol: Te # 93 coordinates: [ 0.500000000000000, 0.615462980000000, 0.408802080000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 94 coordinates: [ 0.500000000000000, 0.615462980000000, 0.091197920000000 ] mass: 127.600000 reduced_to: 94 - symbol: Te # 95 coordinates: [ 0.500000000000000, 0.111615930000000, 0.455745220000000 ] mass: 127.600000 reduced_to: 95 - 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