# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/fbc7018e-0716-460c-8e9f-9346a8b712b8/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 Cs2PdF6 / Fm-3m (225) / materials id 504729](https://mdr.nims.go.jp/datasets/cb878dda-25b4-4428-b67c-1768a26a42ae) ## Fulltext phono3py: version: "3.21.0" 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, 4.470878954999999, 4.470878954999999 ] # a - [ 4.470878954999999, 0.000000000000000, 4.470878954999999 ] # b - [ 4.470878954999999, 4.470878954999999, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Pd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: F # 4 coordinates: [ 0.215030166821757, 0.784969833178243, 0.784969833178243 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.215030166821757, 0.215030166821757, 0.784969833178243 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.784969833178243, 0.784969833178243, 0.215030166821757 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.784969833178242, 0.215030166821758, 0.784969833178242 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.215030166821757, 0.784969833178243, 0.215030166821757 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.784969833178243, 0.215030166821757, 0.215030166821757 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.111834832710205, 0.111834832710205, 0.111834832710205 ] # a* - [ 0.111834832710205, -0.111834832710205, 0.111834832710205 ] # b* - [ 0.111834832710205, 0.111834832710205, -0.111834832710205 ] # c*unit_cell: lattice: - [ 8.941757909999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.941757909999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.941757909999998 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Pd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.784969833178243, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.715030166821757 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.784969833178243 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.500000000000000, 0.284969833178242, 0.000000000000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.500000000000000, 0.715030166821757, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.215030166821757, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.784969833178243, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.215030166821757 ] mass: 18.998403 reduced_to: 14 - symbol: F # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.284969833178242 ] mass: 18.998403 reduced_to: 15 - symbol: F # 22 coordinates: [ 0.500000000000000, 0.784969833178243, 0.500000000000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 23 coordinates: [ 0.500000000000000, 0.215030166821757, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.215030166821757, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 25 coordinates: [ 0.284969833178242, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.215030166821757 ] mass: 18.998403 reduced_to: 14 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.284969833178242 ] mass: 18.998403 reduced_to: 15 - symbol: F # 28 coordinates: [ 0.000000000000000, 0.284969833178242, 0.500000000000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 29 coordinates: [ 0.000000000000000, 0.715030166821757, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 30 coordinates: [ 0.715030166821757, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 31 coordinates: [ 0.284969833178242, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 32 coordinates: [ 0.000000000000000, 0.500000000000000, 0.715030166821757 ] mass: 18.998403 reduced_to: 14 - symbol: F # 33 coordinates: [ 0.500000000000000, 0.500000000000000, 0.784969833178243 ] mass: 18.998403 reduced_to: 15 - symbol: F # 34 coordinates: [ 0.000000000000000, 0.784969833178243, 0.000000000000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 35 coordinates: [ 0.000000000000000, 0.215030166821757, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 36 coordinates: [ 0.715030166821757, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 18supercell: lattice: - [ 8.941757909999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.941757909999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.941757909999998 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Pd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.784969833178243, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.715030166821757 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.784969833178243 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.500000000000000, 0.284969833178242, 0.000000000000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.500000000000000, 0.715030166821757, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.215030166821757, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.784969833178243, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.215030166821757 ] mass: 18.998403 reduced_to: 14 - symbol: F # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.284969833178242 ] mass: 18.998403 reduced_to: 15 - symbol: F # 22 coordinates: [ 0.500000000000000, 0.784969833178243, 0.500000000000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 23 coordinates: [ 0.500000000000000, 0.215030166821757, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.215030166821757, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 25 coordinates: [ 0.284969833178242, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.215030166821757 ] mass: 18.998403 reduced_to: 14 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.284969833178242 ] mass: 18.998403 reduced_to: 15 - symbol: F # 28 coordinates: [ 0.000000000000000, 0.284969833178242, 0.500000000000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 29 coordinates: [ 0.000000000000000, 0.715030166821757, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 30 coordinates: [ 0.715030166821757, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 31 coordinates: [ 0.284969833178242, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 32 coordinates: [ 0.000000000000000, 0.500000000000000, 0.715030166821757 ] mass: 18.998403 reduced_to: 14 - symbol: F # 33 coordinates: [ 0.500000000000000, 0.500000000000000, 0.784969833178243 ] mass: 18.998403 reduced_to: 15 - symbol: F # 34 coordinates: [ 0.000000000000000, 0.784969833178243, 0.000000000000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 35 coordinates: [ 0.000000000000000, 0.215030166821757, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 36 coordinates: [ 0.715030166821757, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 18nac: born_effective_charge: - # 1 (Cs) - [ 1.330498150000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.330498150000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.330498150000004 ] - # 2 (Cs) - [ 1.330498150000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.330498150000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.330498150000004 ] - # 3 (Pd) - [ 2.310597439999994, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.310597439999994, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.310597439999994 ] - # 4 (F) - [ -1.286430510000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.599683180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.599683180000000 ] - # 5 (F) - [ -0.599683180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.599683180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.286430510000002 ] - # 6 (F) - [ -0.599683180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.599683180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.286430510000002 ] - # 7 (F) - [ -0.599683180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.286430510000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.599683180000000 ] - # 8 (F) - [ -0.599683180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.286430510000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.599683180000000 ] - # 9 (F) - [ -1.286430510000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.599683180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.599683180000000 ] dielectric_constant: - [ 2.382573010000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.382573010000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.382573010000001 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - 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atom: 5 pair_distance: 6.32277765 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 78, 79, 80 ] - atom: 6 pair_distance: 7.74378950 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 81, 82 ] - atom: 8 pair_distance: 4.47087895 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 83, 84 ] - atom: 9 pair_distance: 3.87189475 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 85, 86, 87, 88 ] - atom: 11 pair_distance: 3.87189475 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 89, 90, 91, 92 ] - atom: 13 pair_distance: 5.22349499 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 93, 94, 95, 96 ] - atom: 14 pair_distance: 3.17681530 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 97, 98, 99, 100, 101, 102 ] - atom: 15 pair_distance: 3.17681530 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 103, 104, 105, 106, 107, 108 ] - atom: 16 pair_distance: 5.22349499 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - 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atom: 21 pair_distance: 5.49351347 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 547, 548, 549, 550 ] - atom: 24 pair_distance: 7.40036162 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 551, 552 ] - atom: 25 pair_distance: 6.32277765 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 553, 554 ] - atom: 30 pair_distance: 4.51440619 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 555, 556 ]displacement_pair_info: number_of_singles: 8 number_of_pairs: 548 duplicated_supercell_ids: # 0 means perfect supercell - [ 135, 25 ] - [ 177, 26 ] - [ 136, 87 ] - [ 178, 88 ] - [ 217, 31 ] - [ 345, 32 ] - [ 475, 33 ] - [ 517, 34 ] - [ 218, 93 ] - [ 346, 94 ] - [ 476, 95 ] - [ 518, 96 ] - [ 388, 0 ] - [ 260, 0 ] - [ 387, 0 ] - [ 259, 0 ]