# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/094858af-3d00-4d62-9ccd-b8a6e715f576/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 KSbO3 / Pn-3 (201) / materials id 14607](https://mdr.nims.go.jp/datasets/2c5cbaea-3980-461e-a23f-4a0c95a715de) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pn-3" number: 201 Hall_symbol: "P 2 2 3 -1n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.662345910000001, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: K # 42 coordinates: [ 0.847067850000001, 0.847067850000001, 0.152932149999999 ] mass: 39.098300 reduced_to: 42 - symbol: K # 43 coordinates: [ 0.152932149999999, 0.847067850000001, 0.847067850000001 ] mass: 39.098300 reduced_to: 43 - symbol: K # 44 coordinates: [ 0.847067850000001, 0.152932149999999, 0.847067850000001 ] mass: 39.098300 reduced_to: 44 - symbol: K # 45 coordinates: [ 0.347067850000001, 0.347067850000001, 0.347067850000001 ] mass: 39.098300 reduced_to: 45 - symbol: K # 46 coordinates: [ 0.652932149999999, 0.652932149999999, 0.347067850000001 ] mass: 39.098300 reduced_to: 46 - symbol: K # 47 coordinates: [ 0.347067850000001, 0.652932149999999, 0.652932149999999 ] mass: 39.098300 reduced_to: 47 - symbol: K # 48 coordinates: [ 0.652932149999999, 0.347067850000001, 0.652932149999999 ] mass: 39.098300 reduced_to: 48 - symbol: Sb # 49 coordinates: [ 0.342623149999998, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 50 coordinates: [ 0.000000000000000, 0.342623149999998, 0.500000000000000 ] mass: 121.760000 reduced_to: 50 - symbol: Sb # 51 coordinates: [ 0.500000000000000, 0.000000000000000, 0.342623149999998 ] mass: 121.760000 reduced_to: 51 - symbol: Sb # 52 coordinates: [ 0.000000000000000, 0.657376850000002, 0.500000000000000 ] mass: 121.760000 reduced_to: 52 - symbol: Sb # 53 coordinates: [ 0.500000000000000, 0.000000000000000, 0.657376850000002 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 54 coordinates: [ 0.657376850000002, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 54 - symbol: Sb # 55 coordinates: [ 0.157376850000002, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 56 coordinates: [ 0.500000000000000, 0.157376850000002, 0.000000000000000 ] mass: 121.760000 reduced_to: 56 - symbol: Sb # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.157376850000002 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 58 coordinates: [ 0.500000000000000, 0.842623149999998, 0.000000000000000 ] mass: 121.760000 reduced_to: 58 - symbol: Sb # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.842623149999998 ] mass: 121.760000 reduced_to: 59 - symbol: Sb # 60 coordinates: [ 0.842623149999998, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 60nac: born_effective_charge: - # 1 (O) - [ -2.959476969999999, 0.034005610000000, -0.601260680000000 ] - [ 0.045577200000000, -1.312860100000001, -0.021480740000000 ] - [ -0.663359870000000, 0.003391180000000, -1.792156540000000 ] - # 2 (O) - [ -2.959476969999999, -0.034005610000000, 0.601260680000000 ] - [ -0.045577200000000, -1.312860100000001, -0.021480740000000 ] - [ 0.663359870000000, 0.003391180000000, -1.792156540000000 ] - # 3 (O) - [ -2.959476969999999, -0.034005610000000, -0.601260680000000 ] - [ -0.045577200000000, -1.312860100000001, 0.021480740000000 ] - [ -0.663359870000000, -0.003391180000000, -1.792156540000000 ] - # 4 (O) - [ -1.312860100000001, -0.021480740000000, -0.045577200000000 ] - [ 0.003391180000000, -1.792156540000000, 0.663359870000000 ] - [ -0.034005610000000, 0.601260680000000, -2.959476969999999 ] - # 5 (O) - [ -1.792156540000000, -0.663359870000000, -0.003391180000000 ] - [ -0.601260680000000, -2.959476969999999, -0.034005610000000 ] - [ 0.021480740000000, -0.045577200000000, -1.312860100000001 ] - # 6 (O) - [ -1.792156540000000, 0.663359870000000, 0.003391180000000 ] - [ 0.601260680000000, -2.959476969999999, -0.034005610000000 ] - [ -0.021480740000000, -0.045577200000000, -1.312860100000001 ] - # 7 (O) - [ -1.312860100000001, -0.021480740000000, 0.045577200000000 ] - [ 0.003391180000000, -1.792156540000000, -0.663359870000000 ] - [ 0.034005610000000, -0.601260680000000, -2.959476969999999 ] - # 8 (O) - [ -1.792156540000000, -0.663359870000000, 0.003391180000000 ] - [ -0.601260680000000, -2.959476969999999, 0.034005610000000 ] - [ -0.021480740000000, 0.045577200000000, -1.312860100000001 ] - # 9 (O) - [ -1.312860100000001, 0.021480740000000, -0.045577200000000 ] - [ -0.003391180000000, -1.792156540000000, -0.663359870000000 ] - [ -0.034005610000000, -0.601260680000000, -2.959476969999999 ] - # 10 (O) - [ -1.312860100000001, 0.021480740000000, 0.045577200000000 ] - [ -0.003391180000000, -1.792156540000000, 0.663359870000000 ] - [ 0.034005610000000, 0.601260680000000, -2.959476969999999 ] - # 11 (O) - [ -1.792156540000000, 0.663359870000000, -0.003391180000000 ] - [ 0.601260680000000, -2.959476969999999, 0.034005610000000 ] - [ 0.021480740000000, 0.045577200000000, -1.312860100000001 ] - # 12 (O) - [ -2.959476969999999, 0.034005610000000, 0.601260680000000 ] - [ 0.045577200000000, -1.312860100000001, 0.021480740000000 ] - [ 0.663359870000000, -0.003391180000000, -1.792156540000000 ] - # 13 (O) - [ -2.959476969999999, 0.034005610000000, -0.601260680000000 ] - [ 0.045577200000000, -1.312860100000001, -0.021480740000000 ] - [ -0.663359870000000, 0.003391180000000, -1.792156540000000 ] - # 14 (O) - [ -2.959476969999999, -0.034005610000000, 0.601260680000000 ] - [ -0.045577200000000, -1.312860100000001, -0.021480740000000 ] - [ 0.663359870000000, 0.003391180000000, -1.792156540000000 ] - # 15 (O) - [ -1.526154099999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.273215350000001, 0.039927250000000 ] - [ 0.000000000000000, 0.053223890000000, -1.485475790000000 ] - # 16 (O) - [ -2.959476969999999, -0.034005610000000, -0.601260680000000 ] - [ -0.045577200000000, -1.312860100000001, 0.021480740000000 ] - [ -0.663359870000000, -0.003391180000000, -1.792156540000000 ] - # 17 (O) - [ -1.792156540000000, -0.663359870000000, -0.003391180000000 ] - [ -0.601260680000000, -2.959476969999999, -0.034005610000000 ] - [ 0.021480740000000, -0.045577200000000, -1.312860100000001 ] - # 18 (O) - [ -1.792156540000000, 0.663359870000000, 0.003391180000000 ] - [ 0.601260680000000, -2.959476969999999, -0.034005610000000 ] - [ -0.021480740000000, -0.045577200000000, -1.312860100000001 ] - # 19 (O) - [ -1.312860100000001, -0.021480740000000, 0.045577200000000 ] - [ 0.003391180000000, -1.792156540000000, -0.663359870000000 ] - [ 0.034005610000000, -0.601260680000000, -2.959476969999999 ] - # 20 (O) - [ -1.792156540000000, -0.663359870000000, 0.003391180000000 ] - [ -0.601260680000000, -2.959476969999999, 0.034005610000000 ] - [ -0.021480740000000, 0.045577200000000, -1.312860100000001 ] - # 21 (O) - [ -1.312860100000001, 0.021480740000000, -0.045577200000000 ] - [ -0.003391180000000, -1.792156540000000, -0.663359870000000 ] - [ -0.034005610000000, -0.601260680000000, -2.959476969999999 ] - # 22 (O) - [ -1.312860100000001, 0.021480740000000, 0.045577200000000 ] - [ -0.003391180000000, -1.792156540000000, 0.663359870000000 ] - [ 0.034005610000000, 0.601260680000000, -2.959476969999999 ] - # 23 (O) - [ -1.792156540000000, 0.663359870000000, -0.003391180000000 ] - [ 0.601260680000000, -2.959476969999999, 0.034005610000000 ] - [ 0.021480740000000, 0.045577200000000, -1.312860100000001 ] - # 24 (O) - [ -2.959476969999999, 0.034005610000000, 0.601260680000000 ] - [ 0.045577200000000, -1.312860100000001, 0.021480740000000 ] - [ 0.663359870000000, -0.003391180000000, -1.792156540000000 ] - # 25 (O) - [ -1.526154099999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.273215350000001, -0.039927250000000 ] - [ 0.000000000000000, -0.053223890000000, -1.485475790000000 ] - # 26 (O) - [ -1.485475790000000, 0.000000000000000, -0.053223890000000 ] - [ 0.000000000000000, -1.526154100000000, -0.000000000000000 ] - [ -0.039927250000000, 0.000000000000000, -2.273215350000001 ] - # 27 (O) - [ -2.273215350000001, -0.039927250000000, 0.000000000000000 ] - [ -0.053223890000000, -1.485475790000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.526154099999999 ] - # 28 (O) - [ -1.485475790000000, 0.000000000000000, 0.053223890000000 ] - [ 0.000000000000000, -1.526154100000000, -0.000000000000000 ] - [ 0.039927250000000, 0.000000000000000, -2.273215350000001 ] - # 29 (O) - [ -2.273215350000001, 0.039927250000000, 0.000000000000000 ] - [ 0.053223890000000, -1.485475790000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.526154099999999 ] - # 30 (O) - [ -1.526154099999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.273215350000001, 0.039927250000000 ] - [ 0.000000000000000, 0.053223890000000, -1.485475790000000 ] - # 31 (O) - [ -1.526154099999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.273215350000001, -0.039927250000000 ] - [ 0.000000000000000, -0.053223890000000, -1.485475790000000 ] - # 32 (O) - [ -1.485475790000000, 0.000000000000000, -0.053223890000000 ] - [ 0.000000000000000, -1.526154100000000, -0.000000000000000 ] - [ -0.039927250000000, 0.000000000000000, -2.273215350000001 ] - # 33 (O) - [ -2.273215350000001, -0.039927250000000, 0.000000000000000 ] - [ -0.053223890000000, -1.485475790000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.526154099999999 ] - # 34 (O) - [ -1.485475790000000, 0.000000000000000, 0.053223890000000 ] - [ 0.000000000000000, -1.526154100000000, -0.000000000000000 ] - [ 0.039927250000000, 0.000000000000000, -2.273215350000001 ] - # 35 (O) - [ -2.273215350000001, 0.039927250000000, 0.000000000000000 ] - [ 0.053223890000000, -1.485475790000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.526154099999999 ] - # 36 (O) - [ -1.312860100000001, -0.021480740000000, -0.045577200000000 ] - [ 0.003391180000000, -1.792156540000000, 0.663359870000000 ] - [ -0.034005610000000, 0.601260680000000, -2.959476969999999 ] - # 37 (K) - [ 1.213671850000001, -0.180628240000000, -0.288715010000000 ] - [ -0.288715010000000, 1.213671850000001, -0.180628240000000 ] - [ -0.180628240000000, -0.288715010000000, 1.213671850000001 ] - # 38 (K) - [ 1.213671850000001, -0.180628240000000, 0.288715010000000 ] - [ -0.288715010000000, 1.213671850000001, 0.180628240000000 ] - [ 0.180628240000000, 0.288715010000000, 1.213671850000001 ] - # 39 (K) - [ 1.213671850000001, 0.180628240000000, 0.288715010000000 ] - [ 0.288715010000000, 1.213671850000001, -0.180628240000000 ] - [ 0.180628240000000, -0.288715010000000, 1.213671850000001 ] - # 40 (K) - [ 1.213671850000001, 0.180628240000000, -0.288715010000000 ] - [ 0.288715010000000, 1.213671850000001, 0.180628240000000 ] - [ -0.180628240000000, 0.288715010000000, 1.213671850000001 ] - # 41 (K) - [ 1.249997190000000, -0.155429080000000, -0.231568750000000 ] - [ -0.231568750000000, 1.249997189999999, -0.155429080000000 ] - [ -0.155429080000000, -0.231568750000000, 1.249997190000000 ] - # 42 (K) - [ 1.249997190000000, -0.155429080000000, 0.231568750000000 ] - [ -0.231568750000000, 1.249997189999999, 0.155429080000000 ] - [ 0.155429080000000, 0.231568750000000, 1.249997190000000 ] - # 43 (K) - [ 1.249997190000000, 0.155429080000000, 0.231568750000000 ] - [ 0.231568750000000, 1.249997189999999, -0.155429080000000 ] - [ 0.155429080000000, -0.231568750000000, 1.249997190000000 ] - # 44 (K) - [ 1.249997190000000, 0.155429080000000, -0.231568750000000 ] - [ 0.231568750000000, 1.249997189999999, 0.155429080000000 ] - [ -0.155429080000000, 0.231568750000000, 1.249997190000000 ] - # 45 (K) - [ 1.249997190000000, -0.155429080000000, -0.231568750000000 ] - [ -0.231568750000000, 1.249997189999999, -0.155429080000000 ] - [ -0.155429080000000, -0.231568750000000, 1.249997190000000 ] - # 46 (K) - [ 1.249997190000000, -0.155429080000000, 0.231568750000000 ] - [ -0.231568750000000, 1.249997189999999, 0.155429080000000 ] - [ 0.155429080000000, 0.231568750000000, 1.249997190000000 ] - # 47 (K) - [ 1.249997190000000, 0.155429080000000, 0.231568750000000 ] - [ 0.231568750000000, 1.249997189999999, -0.155429080000000 ] - [ 0.155429080000000, -0.231568750000000, 1.249997190000000 ] - # 48 (K) - [ 1.249997190000000, 0.155429080000000, -0.231568750000000 ] - [ 0.231568750000000, 1.249997189999999, 0.155429080000000 ] - [ -0.155429080000000, 0.231568750000000, 1.249997190000000 ] - # 49 (Sb) - [ 5.251365039999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.156252679999998, -0.056755690000000 ] - [ 0.000000000000000, -0.042236970000000, 3.292548510000002 ] - # 50 (Sb) - [ 3.292548510000002, 0.000000000000000, -0.042236970000000 ] - [ 0.000000000000000, 5.251365039999997, -0.000000000000000 ] - [ -0.056755690000000, 0.000000000000000, 5.156252679999998 ] - # 51 (Sb) - [ 5.156252679999998, -0.056755690000000, 0.000000000000000 ] - [ -0.042236970000000, 3.292548510000002, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.251365039999997 ] - # 52 (Sb) - [ 3.292548510000002, 0.000000000000000, 0.042236970000000 ] - [ 0.000000000000000, 5.251365039999997, -0.000000000000000 ] - [ 0.056755690000000, 0.000000000000000, 5.156252679999998 ] - # 53 (Sb) - [ 5.156252679999998, 0.056755690000000, 0.000000000000000 ] - [ 0.042236970000000, 3.292548510000002, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.251365039999997 ] - # 54 (Sb) - [ 5.251365039999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.156252679999998, 0.056755690000000 ] - [ 0.000000000000000, 0.042236970000000, 3.292548510000002 ] - # 55 (Sb) - [ 5.251365039999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.156252679999998, -0.056755690000000 ] - [ 0.000000000000000, -0.042236970000000, 3.292548510000002 ] - # 56 (Sb) - [ 3.292548510000002, 0.000000000000000, -0.042236970000000 ] - [ 0.000000000000000, 5.251365039999997, -0.000000000000000 ] - [ -0.056755690000000, 0.000000000000000, 5.156252679999998 ] - # 57 (Sb) - [ 5.156252679999998, -0.056755690000000, 0.000000000000000 ] - [ -0.042236970000000, 3.292548510000002, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.251365039999997 ] - # 58 (Sb) - [ 3.292548510000002, 0.000000000000000, 0.042236970000000 ] - [ 0.000000000000000, 5.251365039999997, -0.000000000000000 ] - [ 0.056755690000000, 0.000000000000000, 5.156252679999998 ] - # 59 (Sb) - [ 5.156252679999998, 0.056755690000000, 0.000000000000000 ] - [ 0.042236970000000, 3.292548510000002, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.251365039999997 ] - # 60 (Sb) - [ 5.251365039999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.156252679999998, 0.056755690000000 ] - [ 0.000000000000000, 0.042236970000000, 3.292548510000002 ] dielectric_constant: - [ 3.469067030000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.469067030000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.469067030000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0281160637261139, -0.0035327263167334, -0.0098492032835231 ] - [ 0.0268294424470981, 0.0134033297699880, 0.0007292249685821 ] - [ -0.0028054530415182, 0.0177894657430841, -0.0239930061019346 ] - [ -0.0064625157725464, -0.0260089978839253, 0.0134821333239053 ] - [ -0.0223672479612057, 0.0198366999233626, 0.0024922990977015 ] - [ 0.0057326543071940, -0.0285887760585237, -0.0070582262693818 ] - [ -0.0268646931506514, 0.0070246389089372, 0.0113552943652022 ] - [ 0.0293775168849740, 0.0008234611786907, -0.0060235714788034 ] - [ 0.0258139420821681, -0.0037634444681900, 0.0148147521043493 ] - [ -0.0024667169128298, -0.0204726981555801, 0.0217895373494360 ] - [ 0.0006439445874011, 0.0064801231630079, -0.0292846946229699 ] - [ 0.0203639773801332, -0.0216458650136191, 0.0040945027871041 ] - [ 0.0088333361427238, 0.0098308801702431, -0.0269318764230784 ] - [ 0.0131781880574860, -0.0121241487758677, 0.0240694905634116 ] - [ -0.0112538305336925, -0.0135745293595707, -0.0242710414070983 ] - [ 0.0117965193518448, 0.0248237169157971, -0.0120260221879855 ] - [ 0.0235015036157176, -0.0007219927942060, 0.0186321779243739 ] - [ 0.0141629848162794, -0.0145082092101133, 0.0221115744941292 ] - [ -0.0045368257915855, -0.0026024545845399, 0.0295405558829249 ] - [ 0.0200951685706741, -0.0146974505350901, 0.0167382540273702 ] - [ 0.0233021141579725, -0.0164952170300425, -0.0092151663523027 ] - [ 0.0167475156345880, 0.0224347448655953, -0.0107797468840820 ] - [ 0.0135603521568352, 0.0261447112957323, 0.0057070938879103 ] - [ -0.0187703727669156, 0.0122965392562553, -0.0199115099505388 ] - [ 0.0040081523913048, 0.0294596606002142, -0.0040078812018656 ] - [ 0.0169021763567818, -0.0143107788146622, 0.0202365521797084 ] - [ 0.0233382805181281, 0.0169931387066876, -0.0081583024798323 ] - [ -0.0284563539622288, 0.0077313621479572, -0.0055192353196328 ] - 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