# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/27a68222-5d6f-4ffb-84f9-6e87b96875ac/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 CuAs2Pb6Cl7O6 / R3 (146) / materials id 677164](https://mdr.nims.go.jp/datasets/cdcb4f68-7f1b-48af-8e75-2e5d8ab39221) ## 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: "R3" number: 146 Hall_symbol: "R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.902558316666672, 2.830493349999997, 5.653944359999994 ] # a - [ -4.902558303333328, 2.830493369999997, 5.653944359999994 ] # b - [ -0.000000013333328, -5.660986720000002, 5.653944359999994 ] # c points: - symbol: Cu # 1 coordinates: [ 0.629074340000000, 0.629074350000001, 0.629074340000000 ] mass: 63.546000 - symbol: As # 2 coordinates: [ 0.239963830000000, 0.239963840000003, 0.239963830000000 ] mass: 74.921600 - symbol: As # 3 coordinates: [ 0.765203600000000, 0.765203610000001, 0.765203600000000 ] mass: 74.921600 - symbol: Pb # 4 coordinates: [ 0.827873870000000, 0.357427300000000, 0.127938400000000 ] mass: 207.200000 - symbol: Pb # 5 coordinates: [ 0.636118760000000, 0.875739020000001, 0.163380150000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.127938400000000, 0.827873880000000, 0.357427290000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.875739010000000, 0.163380160000001, 0.636118760000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.357427290000000, 0.127938410000000, 0.827873870000000 ] mass: 207.200000 - symbol: Pb # 9 coordinates: [ 0.163380150000000, 0.636118770000000, 0.875739010000000 ] mass: 207.200000 - symbol: Cl # 10 coordinates: [ 0.001762310000000, 0.001762320000002, 0.001762310000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.451351670000000, 0.635704050000000, 0.147035120000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.635704040000000, 0.147035130000000, 0.451351670000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.829153210000000, 0.545374220000001, 0.388032640000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.147035120000000, 0.451351680000000, 0.635704040000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.388032640000000, 0.829153210000001, 0.545374220000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.545374220000000, 0.388032640000001, 0.829153210000000 ] mass: 35.453000 - symbol: O # 17 coordinates: [ 0.131829740000000, 0.359473410000003, 0.060780110000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.359473400000000, 0.060780120000002, 0.131829740000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.060780110000000, 0.131829750000003, 0.359473400000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.953615870000000, 0.853725160000001, 0.647110210000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.647110210000000, 0.953615900000002, 0.853725130000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.853725130000000, 0.647110240000002, 0.953615870000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.101987568321003, 0.058882549714496, 0.058955892047960 ] # a* - [ -0.101987568080791, 0.058882550194919, 0.058955892047960 ] # b* - [ -0.000000000240212, -0.117765099909414, 0.058955892047960 ] # c*unit_cell: lattice: - [ 9.805116620000000, -0.000000020000000, 0.000000000000000 ] # a - [ -4.902558290000000, 8.491480090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.961833080000002 ] # c points: - symbol: Cu # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.295741010000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.629074340000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.962407680000000 ] mass: 63.546000 reduced_to: 1 - symbol: As # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.906630500000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.431870270000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.239963830000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.765203600000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.573297160000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.098536930000000 ] mass: 74.921600 reduced_to: 5 - symbol: Pb # 10 coordinates: [ 0.723460680000000, 0.976474790000000, 0.104413190000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.411039450000000, 0.061699160000000, 0.225079310000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.023525210000000, 0.746985900000000, 0.104413190000000 ] mass: 207.200000 reduced_to: 12 - symbol: Pb # 13 coordinates: [ 0.650659700000000, 0.588960550000000, 0.225079310000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.253014100000000, 0.276539320000000, 0.104413190000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.938300840000000, 0.349340300000000, 0.225079310000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.390127340000000, 0.309808120000000, 0.437746520000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 17 coordinates: [ 0.077706110000000, 0.395032500000000, 0.558412640000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 18 coordinates: [ 0.690191880000000, 0.080319230000000, 0.437746520000000 ] mass: 207.200000 reduced_to: 12 - symbol: Pb # 19 coordinates: [ 0.317326360000000, 0.922293890000000, 0.558412640000000 ] mass: 207.200000 reduced_to: 13 - 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symbol: Cl # 47 coordinates: [ 0.467179280000000, 0.375479130000000, 0.920853360000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 48 coordinates: [ 0.624520870000000, 0.091700150000000, 0.920853360000000 ] mass: 35.453000 reduced_to: 34 - symbol: O # 49 coordinates: [ 0.281135320000000, 0.789914310000000, 0.850694420000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.508778980000000, 0.718864680000000, 0.850694420000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.210085690000000, 0.491221020000000, 0.850694420000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.468798790000000, 0.837706870000000, 0.484817080000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.162293130000000, 0.631091950000000, 0.484817080000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.368908050000000, 0.531201210000000, 0.484817080000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.947801990000000, 0.123247640000000, 0.184027750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.175445650000000, 0.052198010000000, 0.184027750000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 57 coordinates: [ 0.876752360000000, 0.824554350000000, 0.184027750000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 58 coordinates: [ 0.135465460000000, 0.171040200000000, 0.818150410000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 59 coordinates: [ 0.828959800000000, 0.964425280000000, 0.818150410000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 60 coordinates: [ 0.035574720000000, 0.864534540000000, 0.818150410000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 61 coordinates: [ 0.614468660000000, 0.456580980000000, 0.517361090000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 62 coordinates: [ 0.842112310000000, 0.385531340000000, 0.517361090000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 63 coordinates: [ 0.543419020000000, 0.157887690000000, 0.517361090000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 64 coordinates: [ 0.802132130000000, 0.504373530000000, 0.151483750000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 65 coordinates: [ 0.495626470000000, 0.297758610000000, 0.151483750000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 66 coordinates: [ 0.702241390000000, 0.197867870000000, 0.151483750000000 ] mass: 15.999400 reduced_to: 54supercell: lattice: - [ 9.805116620000000, -0.000000020000000, 0.000000000000000 ] # a - [ -4.902558290000000, 8.491480090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.961833080000002 ] # c points: - symbol: Cu # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.295741010000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.629074340000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.962407680000000 ] mass: 63.546000 reduced_to: 1 - symbol: As # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.906630500000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.431870270000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.239963830000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.765203600000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.573297160000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.098536930000000 ] mass: 74.921600 reduced_to: 5 - symbol: Pb # 10 coordinates: [ 0.723460680000000, 0.976474790000000, 0.104413190000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.411039450000000, 0.061699160000000, 0.225079310000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.023525210000000, 0.746985900000000, 0.104413190000000 ] mass: 207.200000 reduced_to: 12 - symbol: Pb # 13 coordinates: [ 0.650659700000000, 0.588960550000000, 0.225079310000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.253014100000000, 0.276539320000000, 0.104413190000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.938300840000000, 0.349340300000000, 0.225079310000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.390127340000000, 0.309808120000000, 0.437746520000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 17 coordinates: [ 0.077706110000000, 0.395032500000000, 0.558412640000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 18 coordinates: [ 0.690191880000000, 0.080319230000000, 0.437746520000000 ] mass: 207.200000 reduced_to: 12 - symbol: Pb # 19 coordinates: [ 0.317326360000000, 0.922293890000000, 0.558412640000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 20 coordinates: [ 0.919680770000000, 0.609872660000000, 0.437746520000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 21 coordinates: [ 0.604967500000000, 0.682673640000000, 0.558412640000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 22 coordinates: [ 0.056794010000000, 0.643141460000000, 0.771079860000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 23 coordinates: [ 0.744372780000000, 0.728365830000000, 0.891745980000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 24 coordinates: [ 0.356858540000000, 0.413652560000000, 0.771079860000000 ] mass: 207.200000 reduced_to: 12 - symbol: Pb # 25 coordinates: [ 0.983993030000000, 0.255627220000000, 0.891745980000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 26 coordinates: [ 0.586347440000000, 0.943205990000000, 0.771079860000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 27 coordinates: [ 0.271634170000000, 0.016006970000000, 0.891745980000000 ] mass: 207.200000 reduced_to: 15 - symbol: Cl # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.668428980000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.373321390000000, 0.930995160000000, 0.078030280000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.557673760000000, 0.626678610000000, 0.078030280000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.574966520000000, 0.866154050000000, 0.254186690000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.069004840000000, 0.442326240000000, 0.078030280000000 ] mass: 35.453000 reduced_to: 32 - 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symbol: Cl # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.335095650000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 43 coordinates: [ 0.706654720000000, 0.597661830000000, 0.744696950000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 44 coordinates: [ 0.891007100000000, 0.293345280000000, 0.744696950000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 45 coordinates: [ 0.908299850000000, 0.532820720000000, 0.920853360000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 46 coordinates: [ 0.402338170000000, 0.108992900000000, 0.744696950000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 47 coordinates: [ 0.467179280000000, 0.375479130000000, 0.920853360000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 48 coordinates: [ 0.624520870000000, 0.091700150000000, 0.920853360000000 ] mass: 35.453000 reduced_to: 34 - symbol: O # 49 coordinates: [ 0.281135320000000, 0.789914310000000, 0.850694420000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.508778980000000, 0.718864680000000, 0.850694420000000 ] mass: 15.999400 reduced_to: 50 - 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symbol: O # 60 coordinates: [ 0.035574720000000, 0.864534540000000, 0.818150410000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 61 coordinates: [ 0.614468660000000, 0.456580980000000, 0.517361090000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 62 coordinates: [ 0.842112310000000, 0.385531340000000, 0.517361090000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 63 coordinates: [ 0.543419020000000, 0.157887690000000, 0.517361090000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 64 coordinates: [ 0.802132130000000, 0.504373530000000, 0.151483750000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 65 coordinates: [ 0.495626470000000, 0.297758610000000, 0.151483750000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 66 coordinates: [ 0.702241390000000, 0.197867870000000, 0.151483750000000 ] mass: 15.999400 reduced_to: 54displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000203975, 0.0000000000000000 ] forces: - [ -0.0363955900000000, -0.0004088500000000, 0.0009081000000000 ] - 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