# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/5ec9d76a-e9c6-44cc-8f4c-3bda76393c99/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: "2.24.2" 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: [ 0.772126710000002, 0.772126710000002, 0.227873289999998 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.772126710000002, 0.227873289999998, 0.772126710000002 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.227873289999998, 0.772126710000002, 0.227873289999998 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.227873289999998, 0.227873289999998, 0.772126710000002 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.772126710000002, 0.227873289999998, 0.227873289999998 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.227873289999998, 0.772126710000002, 0.772126710000002 ] 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, 0.772126710000002 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.272126710000002, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.727873289999998, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.727873289999998 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.227873289999998, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.772126710000002, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.272126710000002 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.772126710000002, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.500000000000000, 0.227873289999998, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.227873289999998 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.227873289999998, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.772126710000002, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.272126710000002 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.272126710000002, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.727873289999998, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.227873289999998 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.727873289999998, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.272126710000002, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.772126710000002 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.772126710000002, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.000000000000000, 0.227873289999998, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.727873289999998 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.727873289999998, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.272126710000002, 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, 0.772126710000002 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.272126710000002, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.727873289999998, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.727873289999998 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.227873289999998, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.772126710000002, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.272126710000002 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.772126710000002, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.500000000000000, 0.227873289999998, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.227873289999998 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.227873289999998, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.772126710000002, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.272126710000002 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.272126710000002, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.727873289999998, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.227873289999998 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.727873289999998, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.272126710000002, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.772126710000002 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.772126710000002, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.000000000000000, 0.227873289999998, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.727873289999998 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.727873289999998, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.272126710000002, 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 - [ 0.0229841902385884, 0.0061273526360140, -0.0182806605118718 ] - [ 0.0041459617434637, 0.0166996159143729, 0.0245750651989809 ] - [ 0.0055618897837568, 0.0224303116179580, 0.0191297282457080 ] - [ 0.0006909742033947, 0.0249049379218510, 0.0167112722962374 ] - [ -0.0055594473290384, 0.0220649861817151, -0.0195506759524158 ] - [ 0.0134801124600237, 0.0124149999033040, 0.0237519335100551 ] - 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[ -0.0173022100000000, 0.4614158000000000, -0.0993606800000000 ] - [ 0.0109849600000000, 0.4700500300000000, -0.0593935700000000 ] - [ 0.0317579700000000, -0.0205393700000000, -0.1562902800000000 ] - [ 0.5634039600000000, -0.0319410900000000, -0.0374526100000000 ] - [ -0.3939824900000000, -0.0380679400000000, 0.0953503800000000 ] - [ -0.0271019200000000, 0.0392071500000000, 0.3125369400000000 ] - [ 0.0612243200000000, -0.3369044500000000, 0.1010552000000000 ] - [ -0.0754842200000000, -0.1507211200000000, 0.1240638900000000 ] - [ -0.0300059700000000, 0.0035963700000000, -0.3016071900000000 ] - [ -0.0204225600000000, 0.0377617100000000, 0.0426909500000000 ] - [ 0.0620770300000000, 0.0046028000000000, -0.0146898100000000 ] - [ -0.0670285000000000, -0.0209939500000000, 0.6387822900000001 ] - [ 0.0825491300000000, 0.4740960100000000, -0.0305523700000000 ] - [ 0.0925986400000000, -0.4354613600000000, -0.0570062700000000 ] - [ -0.0414124300000000, -0.0255518000000000, 0.3904025900000000 ] - [ -0.5304800700000001, -0.0771713000000000, 0.1233539100000000 ] - [ 0.2800648000000000, 0.0760145100000000, 0.0306337100000000 ] - [ 0.0029338400000000, -0.0282998700000000, -0.4965386600000000 ] - [ -0.0132134600000000, -0.2236594500000000, -0.0087901700000000 ] - [ 0.0061217500000000, 0.2483593900000000, -0.0042232200000000 ] - [ 0.0332098200000000, 0.0041284300000000, 0.1371027500000000 ] - [ 0.4313416700000000, 0.0243047500000000, -0.0454382200000000 ] - [ 0.5228766899999999, -0.0252267400000000, -0.0126725800000000 ] - [ 0.1671459800000000, 0.1255859700000000, 0.4125293900000000 ] - [ 0.0581601400000000, -0.1015907700000000, -0.3060935100000000 ] - [ -0.3109624400000000, 0.1660440100000000, 0.2422833300000000 ] - [ 0.1131301700000000, 0.0826702700000000, 0.1489162100000000 ] - [ -0.3741284800000000, -0.0503341600000000, -0.6290259300000001 ] - [ -0.2948653600000000, -0.2353981100000000, -0.4254473900000000 ] - [ 0.5376809600000000, 0.5393148900000000, -1.0995398500000000 ] - [ -0.9582679300000000, -0.9193423000000001, 1.1002206200000000 ] - # 99 - 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