# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/25667717-dd0f-4ca1-bc87-551638b30c7f/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 CaTiF6 / Fm-3m (225) / materials id 27315](https://mdr.nims.go.jp/datasets/3476a496-d080-43f9-a207-635c2a434d81) ## 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, 4.110244000000000, 4.110244000000000 ] # a - [ 4.110244000000000, 0.000000000000000, 4.110244000000000 ] # b - [ 4.110244000000000, 4.110244000000000, 0.000000000000000 ] # c points: - symbol: F # 1 coordinates: [ 0.772126571409467, 0.772126571409467, 0.227873428590533 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.772126571409467, 0.227873428590533, 0.772126571409467 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.227873428590533, 0.772126571409467, 0.227873428590533 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.227873428590533, 0.227873428590533, 0.772126571409467 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.772126571409467, 0.227873428590533, 0.227873428590533 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.227873428590533, 0.772126571409467, 0.772126571409467 ] mass: 18.998403 - symbol: Ca # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ti # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reciprocal_lattice: # without 2pi - [ -0.121647279334268, 0.121647279334268, 0.121647279334268 ] # a* - [ 0.121647279334268, -0.121647279334268, 0.121647279334268 ] # b* - [ 0.121647279334268, 0.121647279334268, -0.121647279334268 ] # c*unit_cell: lattice: - [ 8.220488000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.220488000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.220488000000000 ] # c points: - symbol: F # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.772126571409467 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.272126571409467, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.727873428590533, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.727873428590533 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.227873428590533, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.772126571409467, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.272126571409467 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.772126571409467, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.500000000000000, 0.227873428590533, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.227873428590533 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.227873428590533, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.772126571409467, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.272126571409467 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.272126571409467, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.727873428590533, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.227873428590533 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.727873428590533, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.272126571409467, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.772126571409467 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.772126571409467, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.000000000000000, 0.227873428590533, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.727873428590533 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.727873428590533, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.272126571409467, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: Ca # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ti # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 29supercell: lattice: - [ 8.220488000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.220488000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.220488000000000 ] # c points: - symbol: F # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.772126571409467 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.272126571409467, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.727873428590533, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.727873428590533 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.227873428590533, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.772126571409467, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.272126571409467 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.772126571409467, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.500000000000000, 0.227873428590533, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.227873428590533 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.227873428590533, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.772126571409467, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.272126571409467 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.272126571409467, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.727873428590533, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.227873428590533 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.727873428590533, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.272126571409467, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.772126571409467 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.772126571409467, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.000000000000000, 0.227873428590533, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.727873428590533 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.727873428590533, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.272126571409467, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: Ca # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ti # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 29nac: born_effective_charge: - # 1 (F) - [ -0.576145820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.576145820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.490627140000006 ] - # 2 (F) - [ -0.576145820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.490627140000006, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.576145820000000 ] - # 3 (F) - [ -0.576145820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.490627140000006, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.576145820000000 ] - # 4 (F) - [ -0.576145820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.576145820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.490627140000006 ] - # 5 (F) - [ -2.490627140000006, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.576145820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.576145820000000 ] - # 6 (F) - [ -2.490627140000006, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.576145820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.576145820000000 ] - # 7 (Ca) - [ 2.832120479999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.832120479999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.832120479999999 ] - # 8 (Ti) - [ 4.453717080000013, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.453717080000013, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.453717080000013 ] dielectric_constant: - [ 2.169684210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.169684210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.169684210000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0026898039783620, 0.0041776068740018, -0.0086782806686740 ] - [ 0.0089744788203378, 0.0010709304518947, 0.0042792333274213 ] - [ -0.0018939656395529, -0.0047747341260025, 0.0085799072362223 ] - [ 0.0013296845368952, 0.0040068620216437, -0.0090651528267234 ] - [ 0.0099072700556034, 0.0000806847503663, 0.0013562780011498 ] - [ 0.0090493566806245, 0.0042353262130447, -0.0004137094825282 ] - 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