# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/bd7c97cc-ffdd-4c91-9187-9cac8bf48403/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 Cs2GeF6 / Fm-3m (225) / materials id 8217](https://mdr.nims.go.jp/datasets/55d89471-f764-4cca-a675-0602f828f7a4) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 4.462576545000000, 4.462576545000000 ] # a - [ 4.462576545000000, 0.000000000000000, 4.462576545000000 ] # b - [ 4.462576545000000, 4.462576545000000, 0.000000000000000 ] # c points: - symbol: F # 1 coordinates: [ 0.204092979999999, 0.795907020000001, 0.795907020000001 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.204092979999999, 0.204092979999999, 0.795907020000001 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.795907020000001, 0.795907020000001, 0.204092979999999 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.795907020000001, 0.204092979999999, 0.204092979999999 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.204092979999999, 0.795907020000001, 0.204092979999999 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.795907020000001, 0.204092979999999, 0.795907020000001 ] mass: 18.998403 - symbol: Ge # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ -0.112042896061965, 0.112042896061965, 0.112042896061965 ] # a* - [ 0.112042896061965, -0.112042896061965, 0.112042896061965 ] # b* - [ 0.112042896061965, 0.112042896061965, -0.112042896061965 ] # c*unit_cell: lattice: - [ 8.925153090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.925153090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.925153090000000 ] # c points: - symbol: F # 1 coordinates: [ 0.795907020000001, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.704092979999999 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.795907020000001 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.204092979999999, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.704092979999999, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.295907020000001, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.795907020000001, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.204092979999999 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.295907020000001 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.204092979999999, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.204092979999999, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.500000000000000, 0.795907020000001, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.295907020000001, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.204092979999999 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.295907020000001 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.704092979999999, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.704092979999999, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.295907020000001, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.295907020000001, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.704092979999999 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.795907020000001 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.704092979999999, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.000000000000000, 0.204092979999999, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.795907020000001, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: Ge # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 33 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 34 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 35 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 36 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30supercell: lattice: - [ 8.925153090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.925153090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.925153090000000 ] # c points: - symbol: F # 1 coordinates: [ 0.795907020000001, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.704092979999999 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.795907020000001 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.204092979999999, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.704092979999999, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.295907020000001, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.795907020000001, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.204092979999999 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.295907020000001 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.204092979999999, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.204092979999999, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.500000000000000, 0.795907020000001, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.295907020000001, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.204092979999999 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.295907020000001 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.704092979999999, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.704092979999999, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.295907020000001, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.295907020000001, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.704092979999999 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.795907020000001 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.704092979999999, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.000000000000000, 0.204092979999999, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.795907020000001, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: Ge # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 33 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 34 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 35 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 36 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30nac: born_effective_charge: - # 1 (F) - [ -1.172879029999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.874532729999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.874532729999999 ] - # 2 (F) - [ -0.874532729999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.874532729999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.172879029999996 ] - # 3 (F) - [ -0.874532729999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.874532729999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.172879029999996 ] - # 4 (F) - [ -1.172879029999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.874532729999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.874532729999999 ] - # 5 (F) - [ -0.874532729999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.172879029999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.874532729999999 ] - # 6 (F) - [ -0.874532729999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.172879029999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.874532729999999 ] - # 7 (Ge) - [ 3.196753899999988, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.196753899999988, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.196753899999988 ] - # 8 (Cs) - [ 1.323567540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.323567540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.323567540000000 ] - # 9 (Cs) - [ 1.323567540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.323567540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.323567540000000 ] dielectric_constant: - [ 2.113786540000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.113786540000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.113786540000002 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0059883542436989, -0.0079792435103214, -0.0006865030626052 ] - [ 0.0066237616104010, -0.0045153937392097, 0.0059780432842599 ] - [ -0.0046924410101387, 0.0047999468933631, -0.0074122538534013 ] - 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