# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/110cb70a-c83b-4283-ab80-6fa105a39fca/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 Cs2ZrCl6 / Fm-3m (225) / materials id 638729](https://mdr.nims.go.jp/datasets/296889e3-e20b-4e16-82b6-227959e044aa) ## 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, 5.171670749999999, 5.171670749999999 ] # a - [ 5.171670749999999, 0.000000000000000, 5.171670749999999 ] # b - [ 5.171670749999999, 5.171670749999999, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Zr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 - symbol: Cl # 4 coordinates: [ 0.238023498938031, 0.238023498938031, 0.761976501061969 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.238023498938031, 0.761976501061969, 0.238023498938031 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.761976501061969, 0.238023498938031, 0.761976501061969 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.761976501061969, 0.761976501061969, 0.238023498938031 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.238023498938031, 0.761976501061969, 0.761976501061969 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.761976501061969, 0.238023498938031, 0.238023498938031 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ -0.096680555311840, 0.096680555311840, 0.096680555311840 ] # a* - [ 0.096680555311840, -0.096680555311840, 0.096680555311840 ] # b* - [ 0.096680555311840, 0.096680555311840, -0.096680555311840 ] # c*unit_cell: lattice: - [ 10.343341499999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.343341499999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.343341499999998 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Zr # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.738023498938031 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.500000000000000, 0.738023498938031, 0.000000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.500000000000000, 0.261976501061969, 0.000000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.761976501061969 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.761976501061969, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.238023498938031, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.238023498938031 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.238023498938031, 0.500000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 21 coordinates: [ 0.500000000000000, 0.761976501061969, 0.500000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.261976501061969 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 23 coordinates: [ 0.761976501061969, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 24 coordinates: [ 0.238023498938031, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.238023498938031 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 26 coordinates: [ 0.000000000000000, 0.738023498938031, 0.500000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 27 coordinates: [ 0.000000000000000, 0.261976501061969, 0.500000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.261976501061969 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 29 coordinates: [ 0.261976501061969, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 30 coordinates: [ 0.738023498938031, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.738023498938031 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 32 coordinates: [ 0.000000000000000, 0.238023498938031, 0.000000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 33 coordinates: [ 0.000000000000000, 0.761976501061969, 0.000000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.761976501061969 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 35 coordinates: [ 0.261976501061969, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 36 coordinates: [ 0.738023498938031, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 18supercell: lattice: - [ 10.343341499999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.343341499999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.343341499999998 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Zr # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.738023498938031 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.500000000000000, 0.738023498938031, 0.000000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.500000000000000, 0.261976501061969, 0.000000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.761976501061969 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.761976501061969, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.238023498938031, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.238023498938031 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.238023498938031, 0.500000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 21 coordinates: [ 0.500000000000000, 0.761976501061969, 0.500000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.261976501061969 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 23 coordinates: [ 0.761976501061969, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 24 coordinates: [ 0.238023498938031, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.238023498938031 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 26 coordinates: [ 0.000000000000000, 0.738023498938031, 0.500000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 27 coordinates: [ 0.000000000000000, 0.261976501061969, 0.500000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.261976501061969 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 29 coordinates: [ 0.261976501061969, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 30 coordinates: [ 0.738023498938031, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.738023498938031 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 32 coordinates: [ 0.000000000000000, 0.238023498938031, 0.000000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 33 coordinates: [ 0.000000000000000, 0.761976501061969, 0.000000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.761976501061969 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 35 coordinates: [ 0.261976501061969, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 36 coordinates: [ 0.738023498938031, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 18nac: born_effective_charge: - # 1 (Cs) - [ 1.343953658888893, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.343953658888893, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.343953658888893 ] - # 2 (Cs) - [ 1.343953658888893, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.343953658888893, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.343953658888893 ] - # 3 (Zr) - [ 4.185968688888878, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.185968688888878, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.185968688888877 ] - # 4 (Cl) - [ -0.784138251111112, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.784138251111112, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.868661501111105 ] - # 5 (Cl) - [ -0.784138251111112, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.868661501111105, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.784138251111112 ] - # 6 (Cl) - [ -0.784138251111112, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.868661501111105, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.784138251111112 ] - 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[ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 535, 536 ] - atom: 19 pair_distance: 7.31384691 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 537, 538 ] - atom: 20 pair_distance: 3.48173487 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: [ 539, 540, 541, 542 ] - atom: 22 pair_distance: 8.81687655 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] displacement_ids: [ 543, 544 ] - atom: 23 pair_distance: 6.33639950 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: [ 545, 546, 547, 548 ] - atom: 28 pair_distance: 4.92391667 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] displacement_ids: [ 549, 550 ] - atom: 31 pair_distance: 7.31384691 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] displacement_ids: [ 551, 552 ] - atom: 32 pair_distance: 6.33639950 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: [ 553, 554, 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 ] - [ 473, 35 ] - [ 515, 36 ] - [ 218, 93 ] - [ 346, 94 ] - [ 474, 97 ] - [ 516, 98 ]