# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/8b1a42e4-0403-4b3c-9291-922c1ce95e49/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 Cs2TeBr6 / Fm-3m (225) / materials id 23405](https://mdr.nims.go.jp/datasets/2dbec68c-4ef7-4ba5-9db3-fa604701eff0) ## 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, 5.435158450000000, 5.435158450000000 ] # a - [ 5.435158450000000, 0.000000000000000, 5.435158450000000 ] # b - [ 5.435158450000000, 5.435158450000000, 0.000000000000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.249139502115442, 0.750860497884558, 0.750860497884558 ] mass: 79.904000 - symbol: Br # 2 coordinates: [ 0.750860497884558, 0.750860497884558, 0.249139502115442 ] mass: 79.904000 - symbol: Br # 3 coordinates: [ 0.249139502115442, 0.249139502115442, 0.750860497884558 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.750860497884558, 0.249139502115442, 0.249139502115442 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.750860497884558, 0.249139502115442, 0.750860497884558 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.249139502115442, 0.750860497884558, 0.249139502115442 ] mass: 79.904000 - symbol: Te # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Cs # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ -0.091993638198349, 0.091993638198349, 0.091993638198349 ] # a* - [ 0.091993638198349, -0.091993638198349, 0.091993638198349 ] # b* - [ 0.091993638198349, 0.091993638198349, -0.091993638198349 ] # c*unit_cell: lattice: - [ 10.870316900000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.870316900000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.870316900000001 ] # c points: - symbol: Br # 1 coordinates: [ 0.750860497884558, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750860497884558 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.749139502115442 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.249139502115442, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.500000000000000, 0.250860497884558, 0.000000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.500000000000000, 0.749139502115442, 0.000000000000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.750860497884558, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250860497884558 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.249139502115442 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 10 coordinates: [ 0.249139502115442, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 11 coordinates: [ 0.500000000000000, 0.750860497884558, 0.500000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 12 coordinates: [ 0.500000000000000, 0.249139502115442, 0.500000000000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 13 coordinates: [ 0.250860497884558, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250860497884558 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249139502115442 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 16 coordinates: [ 0.749139502115442, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 17 coordinates: [ 0.000000000000000, 0.250860497884558, 0.500000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 18 coordinates: [ 0.000000000000000, 0.749139502115442, 0.500000000000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 19 coordinates: [ 0.250860497884558, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750860497884558 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.749139502115442 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 22 coordinates: [ 0.749139502115442, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 23 coordinates: [ 0.000000000000000, 0.750860497884558, 0.000000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 24 coordinates: [ 0.000000000000000, 0.249139502115442, 0.000000000000000 ] mass: 79.904000 reduced_to: 6 - symbol: Te # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 31 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 33 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 35 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30supercell: lattice: - [ 10.870316900000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.870316900000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.870316900000001 ] # c points: - symbol: Br # 1 coordinates: [ 0.750860497884558, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750860497884558 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.749139502115442 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.249139502115442, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.500000000000000, 0.250860497884558, 0.000000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.500000000000000, 0.749139502115442, 0.000000000000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.750860497884558, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250860497884558 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.249139502115442 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 10 coordinates: [ 0.249139502115442, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 11 coordinates: [ 0.500000000000000, 0.750860497884558, 0.500000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 12 coordinates: [ 0.500000000000000, 0.249139502115442, 0.500000000000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 13 coordinates: [ 0.250860497884558, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250860497884558 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249139502115442 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 16 coordinates: [ 0.749139502115442, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 17 coordinates: [ 0.000000000000000, 0.250860497884558, 0.500000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 18 coordinates: [ 0.000000000000000, 0.749139502115442, 0.500000000000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 19 coordinates: [ 0.250860497884558, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750860497884558 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.749139502115442 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 22 coordinates: [ 0.749139502115442, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 23 coordinates: [ 0.000000000000000, 0.750860497884558, 0.000000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 24 coordinates: [ 0.000000000000000, 0.249139502115442, 0.000000000000000 ] mass: 79.904000 reduced_to: 6 - symbol: Te # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 31 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 33 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 35 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30nac: born_effective_charge: - # 1 (Br) - [ -2.393776686666662, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.533121626666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.533121626666666 ] - # 2 (Br) - [ -0.533121626666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.533121626666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.393776686666662 ] - # 3 (Br) - [ -0.533121626666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.533121626666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.393776686666662 ] - # 4 (Br) - [ -2.393776686666662, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.533121626666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.533121626666666 ] - # 5 (Br) - [ -0.533121626666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.393776686666662, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.533121626666666 ] - # 6 (Br) - [ -0.533121626666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.393776686666662, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.533121626666666 ] - # 7 (Te) - [ 4.229083193333322, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.229083193333322, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.229083193333322 ] - # 8 (Cs) - [ 1.345478343333332, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.345478343333332, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.345478343333332 ] - # 9 (Cs) - [ 1.345478343333332, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.345478343333332, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.345478343333332 ] dielectric_constant: - [ 4.222262760000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.222262760000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.222262760000004 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0072444933544370, -0.0057850760499482, -0.0037483611263902 ] - [ -0.0061202085594114, 0.0017938589334352, -0.0077022800076498 ] - 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[ 0.0030430497187371, 0.0084433526293445, 0.0044101751423084 ] - [ -0.0019092059978133, 0.0081260286363176, 0.0055065952329601 ] - # 2 - [ 0.0068826938070000, -0.0066465216284264, 0.0029072798630238 ] - [ -0.0015069764259296, -0.0031335279812948, 0.0093760345798283 ] - [ -0.0000240289121913, -0.0099934527863281, 0.0003610041811528 ] - [ 0.0065855385555972, 0.0075244411166585, -0.0001160509141782 ] - [ -0.0098511740024675, -0.0013488892051980, -0.0010653021567653 ] - [ 0.0076923708098506, -0.0011269891066896, 0.0062894615729139 ] - [ 0.0010388392328134, 0.0098111484353881, 0.0016316186524886 ] - [ -0.0019303761665001, -0.0079254911003314, 0.0057844825762013 ] - [ 0.0016307786088535, -0.0007167363522857, 0.0098400635226719 ] - [ -0.0004123349278536, -0.0088329234090830, -0.0046700582390956 ] - [ -0.0038520397333389, 0.0092126641440748, 0.0005372236603664 ] - [ 0.0009699553901280, -0.0088407916545947, 0.0045716068795567 ] - [ -0.0086646241773656, 0.0010800165989803, 0.0048742027051548 ] - 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