# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/356dbcd6-b3c9-4931-93b7-1ef5420403be/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 Pb3SeO5 / Cmc2_1 (36) / materials id 510293](https://mdr.nims.go.jp/datasets/d2efa127-8b8f-4ab3-9e41-6ae2a2ededca) ## 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: "Cmc2_1" number: 36 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.291410805000000, -5.346352740000000, 0.000000000000000 ] # a - [ 5.291410805000000, 5.346352740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.745385730000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.117662620000000, 0.882337380000000, 0.188830420000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.882337380000000, 0.117662620000000, 0.688830420000000 ] mass: 207.200000 - symbol: Pb # 3 coordinates: [ 0.639408970000000, 0.866755730000000, 0.187622600000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.360591030000000, 0.133244270000000, 0.687622600000000 ] mass: 207.200000 - symbol: Pb # 5 coordinates: [ 0.133244270000000, 0.360591030000000, 0.187622600000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.866755730000000, 0.639408970000000, 0.687622600000000 ] mass: 207.200000 - symbol: Se # 7 coordinates: [ 0.626114540000000, 0.373885460000000, 0.137408960000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.373885460000000, 0.626114540000000, 0.637408960000000 ] mass: 78.960000 - symbol: O # 9 coordinates: [ 0.869364030000000, 0.864170010000000, 0.950639100000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.130635970000000, 0.135829990000000, 0.450639100000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.135829990000000, 0.130635970000000, 0.950639100000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.864170010000000, 0.869364030000000, 0.450639100000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.779243180000000, 0.220756820000000, 0.224180500000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.220756820000000, 0.779243180000000, 0.724180500000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.438374030000000, 0.303511610000000, 0.288028350000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.561625970000000, 0.696488390000000, 0.788028350000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.696488390000000, 0.561625970000000, 0.288028350000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.303511610000000, 0.438374030000000, 0.788028350000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.094492757872350, -0.093521700552815, 0.000000000000000 ] # a* - [ 0.094492757872350, 0.093521700552815, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.174052717605786 ] # c*unit_cell: lattice: - [ 10.582821610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.692705480000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.745385730000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.500000000000000, 0.382337380000000, 0.188830420000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.500000000000000, 0.617662620000000, 0.688830420000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.753082350000000, 0.113673380000000, 0.187622600000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.246917650000000, 0.886326620000000, 0.687622600000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.246917650000000, 0.113673380000000, 0.187622600000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.753082350000000, 0.886326620000000, 0.687622600000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.000000000000000, 0.882337380000000, 0.188830420000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 8 coordinates: [ 0.000000000000000, 0.117662620000000, 0.688830420000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 9 coordinates: [ 0.253082350000000, 0.613673380000000, 0.187622600000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 10 coordinates: [ 0.746917650000000, 0.386326620000000, 0.687622600000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 11 coordinates: [ 0.746917650000000, 0.613673380000000, 0.187622600000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 12 coordinates: [ 0.253082350000000, 0.386326620000000, 0.687622600000000 ] mass: 207.200000 reduced_to: 6 - symbol: Se # 13 coordinates: [ 0.500000000000000, 0.873885460000000, 0.137408960000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.500000000000000, 0.126114540000000, 0.637408960000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.000000000000000, 0.373885460000000, 0.137408960000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 16 coordinates: [ 0.000000000000000, 0.626114540000000, 0.637408960000000 ] mass: 78.960000 reduced_to: 14 - symbol: O # 17 coordinates: [ 0.866767020000000, 0.997402990000000, 0.950639100000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.133232980000000, 0.002597010000000, 0.450639100000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.133232980000000, 0.997402990000000, 0.950639100000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.866767020000000, 0.002597010000000, 0.450639100000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.720756820000000, 0.224180500000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.279243180000000, 0.724180500000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.370942820000000, 0.932568790000000, 0.288028350000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.629057180000000, 0.067431210000000, 0.788028350000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.629057180000000, 0.932568790000000, 0.288028350000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.370942820000000, 0.067431210000000, 0.788028350000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.366767020000000, 0.497402990000000, 0.950639100000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 28 coordinates: [ 0.633232980000000, 0.502597010000000, 0.450639100000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 29 coordinates: [ 0.633232980000000, 0.497402990000000, 0.950639100000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 30 coordinates: [ 0.366767020000000, 0.502597010000000, 0.450639100000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.220756820000000, 0.224180500000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 32 coordinates: [ 0.000000000000000, 0.779243180000000, 0.724180500000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 33 coordinates: [ 0.870942820000000, 0.432568790000000, 0.288028350000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 34 coordinates: [ 0.129057180000000, 0.567431210000000, 0.788028350000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 35 coordinates: [ 0.129057180000000, 0.432568790000000, 0.288028350000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 36 coordinates: [ 0.870942820000000, 0.567431210000000, 0.788028350000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 21.165643220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.692705480000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.490771459999999 ] # c points: - symbol: Pb # 1 coordinates: [ 0.250000000000000, 0.382337380000000, 0.094415210000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.750000000000000, 0.382337380000000, 0.094415210000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 3 coordinates: [ 0.250000000000000, 0.382337380000000, 0.594415210000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 4 coordinates: [ 0.750000000000000, 0.382337380000000, 0.594415210000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 5 coordinates: [ 0.250000000000000, 0.617662620000000, 0.344415210000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.750000000000000, 0.617662620000000, 0.344415210000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 7 coordinates: [ 0.250000000000000, 0.617662620000000, 0.844415210000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 8 coordinates: [ 0.750000000000000, 0.617662620000000, 0.844415210000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 9 coordinates: [ 0.376541175000000, 0.113673380000000, 0.093811300000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.876541175000000, 0.113673380000000, 0.093811300000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 11 coordinates: [ 0.376541175000000, 0.113673380000000, 0.593811300000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 12 coordinates: [ 0.876541175000000, 0.113673380000000, 0.593811300000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 13 coordinates: [ 0.123458825000000, 0.886326620000000, 0.343811300000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.623458825000000, 0.886326620000000, 0.343811300000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.123458825000000, 0.886326620000000, 0.843811300000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 16 coordinates: [ 0.623458825000000, 0.886326620000000, 0.843811300000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 17 coordinates: [ 0.123458825000000, 0.113673380000000, 0.093811300000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.623458825000000, 0.113673380000000, 0.093811300000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.123458825000000, 0.113673380000000, 0.593811300000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 20 coordinates: [ 0.623458825000000, 0.113673380000000, 0.593811300000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 21 coordinates: [ 0.376541175000000, 0.886326620000000, 0.343811300000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.876541175000000, 0.886326620000000, 0.343811300000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 23 coordinates: [ 0.376541175000000, 0.886326620000000, 0.843811300000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 24 coordinates: [ 0.876541175000000, 0.886326620000000, 0.843811300000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 25 coordinates: [ 0.000000000000000, 0.882337380000000, 0.094415210000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 26 coordinates: [ 0.500000000000000, 0.882337380000000, 0.094415210000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 27 coordinates: [ 0.000000000000000, 0.882337380000000, 0.594415210000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 28 coordinates: [ 0.500000000000000, 0.882337380000000, 0.594415210000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 29 coordinates: [ 0.000000000000000, 0.117662620000000, 0.344415210000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 30 coordinates: [ 0.500000000000000, 0.117662620000000, 0.344415210000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 31 coordinates: [ 0.000000000000000, 0.117662620000000, 0.844415210000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 32 coordinates: [ 0.500000000000000, 0.117662620000000, 0.844415210000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 33 coordinates: [ 0.126541175000000, 0.613673380000000, 0.093811300000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 34 coordinates: [ 0.626541175000000, 0.613673380000000, 0.093811300000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 35 coordinates: [ 0.126541175000000, 0.613673380000000, 0.593811300000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 36 coordinates: [ 0.626541175000000, 0.613673380000000, 0.593811300000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 37 coordinates: [ 0.373458825000000, 0.386326620000000, 0.343811300000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 38 coordinates: [ 0.873458825000000, 0.386326620000000, 0.343811300000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 39 coordinates: [ 0.373458825000000, 0.386326620000000, 0.843811300000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 40 coordinates: [ 0.873458825000000, 0.386326620000000, 0.843811300000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 41 coordinates: [ 0.373458825000000, 0.613673380000000, 0.093811300000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 42 coordinates: [ 0.873458825000000, 0.613673380000000, 0.093811300000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 43 coordinates: [ 0.373458825000000, 0.613673380000000, 0.593811300000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 44 coordinates: [ 0.873458825000000, 0.613673380000000, 0.593811300000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 45 coordinates: [ 0.126541175000000, 0.386326620000000, 0.343811300000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 46 coordinates: [ 0.626541175000000, 0.386326620000000, 0.343811300000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 47 coordinates: [ 0.126541175000000, 0.386326620000000, 0.843811300000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 48 coordinates: [ 0.626541175000000, 0.386326620000000, 0.843811300000000 ] mass: 207.200000 reduced_to: 21 - symbol: Se # 49 coordinates: [ 0.250000000000000, 0.873885460000000, 0.068704480000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.750000000000000, 0.873885460000000, 0.068704480000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.250000000000000, 0.873885460000000, 0.568704480000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.750000000000000, 0.873885460000000, 0.568704480000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.250000000000000, 0.126114540000000, 0.318704480000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.750000000000000, 0.126114540000000, 0.318704480000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.250000000000000, 0.126114540000000, 0.818704480000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.750000000000000, 0.126114540000000, 0.818704480000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.000000000000000, 0.373885460000000, 0.068704480000000 ] mass: 78.960000 reduced_to: 49 - 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