# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/a8fc8c9a-3ab4-46ea-9c22-4f0d9bb83f85/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 [First-principles lattice thermal conductivity calculation for CsCuO2 / Cmcm (63) / materials id 553310](https://mdr.nims.go.jp/datasets/7b7ad09f-399a-4d6c-8f88-7b7cd2154d1c) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_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:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 2.612367945000000, -5.983637535000000, 0.000000000000000 ] # a - [ 2.612367945000000, 5.983637535000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.442658949999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.314678000894312, 0.685321999105688, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.685321999105688, 0.314678000894312, 0.250000000000000 ] mass: 132.905452 - symbol: Cu # 3 coordinates: [ 0.002027655834543, 0.997972344165457, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.997972344165457, 0.002027655834543, 0.250000000000000 ] mass: 63.546000 - symbol: O # 5 coordinates: [ 0.101482534363156, 0.898517465636844, 0.003820470588267 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.898517465636844, 0.101482534363156, 0.996179529411733 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.898517465636844, 0.101482534363156, 0.503820470588267 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.101482534363156, 0.898517465636844, 0.496179529411733 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.191397234435136, -0.083561211232358, 0.000000000000000 ] # a* - [ 0.191397234435136, 0.083561211232358, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.183733724487734 ] # c*unit_cell: lattice: - [ 5.224735890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.967275069999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.442658949999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.685321999105688, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.814678000894312, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.185321999105688, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.314678000894312, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cu # 5 coordinates: [ 0.000000000000000, 0.997972344165457, 0.750000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.500000000000000, 0.502027655834543, 0.250000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.500000000000000, 0.497972344165457, 0.750000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.002027655834543, 0.250000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.898517465636844, 0.003820470588267 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.601482534363156, 0.996179529411733 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.601482534363156, 0.503820470588267 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.898517465636844, 0.496179529411733 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.398517465636844, 0.003820470588267 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.101482534363156, 0.996179529411733 ] mass: 15.999400 reduced_to: 10 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.101482534363156, 0.503820470588267 ] mass: 15.999400 reduced_to: 11 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.398517465636844, 0.496179529411733 ] mass: 15.999400 reduced_to: 12supercell: lattice: - [ 15.674207669999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.967275069999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.327976849999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.685321999105688, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.333333333333333, 0.685321999105688, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.666666666666667, 0.685321999105688, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.685321999105688, 0.583333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.333333333333333, 0.685321999105688, 0.583333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.666666666666667, 0.685321999105688, 0.583333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.685321999105688, 0.916666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.333333333333333, 0.685321999105688, 0.916666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.666666666666667, 0.685321999105688, 0.916666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.166666666666667, 0.814678000894312, 0.083333333333333 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.500000000000000, 0.814678000894312, 0.083333333333333 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 12 coordinates: [ 0.833333333333333, 0.814678000894312, 0.083333333333333 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 13 coordinates: [ 0.166666666666667, 0.814678000894312, 0.416666666666667 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.814678000894312, 0.416666666666667 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 15 coordinates: [ 0.833333333333333, 0.814678000894312, 0.416666666666667 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 16 coordinates: [ 0.166666666666667, 0.814678000894312, 0.750000000000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 17 coordinates: [ 0.500000000000000, 0.814678000894312, 0.750000000000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 18 coordinates: [ 0.833333333333333, 0.814678000894312, 0.750000000000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 19 coordinates: [ 0.166666666666667, 0.185321999105688, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 20 coordinates: [ 0.500000000000000, 0.185321999105688, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 21 coordinates: [ 0.833333333333333, 0.185321999105688, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 22 coordinates: [ 0.166666666666667, 0.185321999105688, 0.583333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 23 coordinates: [ 0.500000000000000, 0.185321999105688, 0.583333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 24 coordinates: [ 0.833333333333333, 0.185321999105688, 0.583333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 25 coordinates: [ 0.166666666666667, 0.185321999105688, 0.916666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 26 coordinates: [ 0.500000000000000, 0.185321999105688, 0.916666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 27 coordinates: [ 0.833333333333333, 0.185321999105688, 0.916666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 28 coordinates: [ 0.000000000000000, 0.314678000894312, 0.083333333333333 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 29 coordinates: [ 0.333333333333333, 0.314678000894312, 0.083333333333333 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 30 coordinates: [ 0.666666666666667, 0.314678000894312, 0.083333333333333 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 31 coordinates: [ 0.000000000000000, 0.314678000894312, 0.416666666666667 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 32 coordinates: [ 0.333333333333333, 0.314678000894312, 0.416666666666667 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 33 coordinates: [ 0.666666666666667, 0.314678000894312, 0.416666666666667 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 34 coordinates: [ 0.000000000000000, 0.314678000894312, 0.750000000000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 35 coordinates: [ 0.333333333333333, 0.314678000894312, 0.750000000000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 36 coordinates: [ 0.666666666666667, 0.314678000894312, 0.750000000000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cu # 37 coordinates: [ 0.000000000000000, 0.997972344165457, 0.250000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.333333333333333, 0.997972344165457, 0.250000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.666666666666667, 0.997972344165457, 0.250000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.000000000000000, 0.997972344165457, 0.583333333333333 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.333333333333333, 0.997972344165457, 0.583333333333333 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 42 coordinates: [ 0.666666666666667, 0.997972344165457, 0.583333333333333 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 43 coordinates: [ 0.000000000000000, 0.997972344165457, 0.916666666666667 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 44 coordinates: [ 0.333333333333333, 0.997972344165457, 0.916666666666667 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 45 coordinates: [ 0.666666666666667, 0.997972344165457, 0.916666666666667 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 46 coordinates: [ 0.166666666666667, 0.502027655834543, 0.083333333333333 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 47 coordinates: [ 0.500000000000000, 0.502027655834543, 0.083333333333333 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 48 coordinates: [ 0.833333333333333, 0.502027655834543, 0.083333333333333 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 49 coordinates: [ 0.166666666666667, 0.502027655834543, 0.416666666666667 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 50 coordinates: [ 0.500000000000000, 0.502027655834543, 0.416666666666667 ] mass: 63.546000 reduced_to: 46 - 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