# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/213ef30a-1409-456c-b377-d44caaabbd51/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 Cs2PtCl6 / Fm-3m (225) / materials id 23406](https://mdr.nims.go.jp/datasets/b9798dbe-6ce9-4136-8764-b788f3a7f878) ## 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, 5.095789395000000, 5.095789395000000 ] # a - [ 5.095789395000000, 0.000000000000000, 5.095789395000000 ] # b - [ 5.095789395000000, 5.095789395000000, 0.000000000000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.772148209584237, 0.227851790415763, 0.772148209584237 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.772148209584237, 0.772148209584237, 0.227851790415763 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.227851790415763, 0.227851790415763, 0.772148209584237 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.227851790415763, 0.772148209584237, 0.227851790415763 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.772148209584237, 0.227851790415763, 0.227851790415763 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.227851790415763, 0.772148209584237, 0.772148209584237 ] mass: 35.453000 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Pt # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ -0.098120224609479, 0.098120224609479, 0.098120224609479 ] # a* - [ 0.098120224609479, -0.098120224609479, 0.098120224609479 ] # b* - [ 0.098120224609479, 0.098120224609479, -0.098120224609479 ] # c*unit_cell: lattice: - [ 10.191578789999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.191578789999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.191578789999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.272148209584237, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.772148209584237 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.727851790415763 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.727851790415763, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.227851790415763, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.772148209584237, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.772148209584237, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.272148209584237 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.227851790415763 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.500000000000000, 0.227851790415763, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.227851790415763, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.772148209584237, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.272148209584237, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.272148209584237 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.227851790415763 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.727851790415763, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 17 coordinates: [ 0.727851790415763, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 18 coordinates: [ 0.272148209584237, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.772148209584237, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.772148209584237 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.727851790415763 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.227851790415763, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 23 coordinates: [ 0.727851790415763, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 24 coordinates: [ 0.272148209584237, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cs # 25 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 27 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 29 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 31 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Pt # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33supercell: lattice: - [ 10.191578789999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.191578789999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.191578789999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.272148209584237, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.772148209584237 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.727851790415763 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.727851790415763, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.227851790415763, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.772148209584237, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.772148209584237, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.272148209584237 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.227851790415763 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.500000000000000, 0.227851790415763, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.227851790415763, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.772148209584237, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.272148209584237, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.272148209584237 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.227851790415763 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.727851790415763, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 17 coordinates: [ 0.727851790415763, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 18 coordinates: [ 0.272148209584237, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.772148209584237, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.772148209584237 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.727851790415763 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.227851790415763, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 23 coordinates: [ 0.727851790415763, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 24 coordinates: [ 0.272148209584237, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cs # 25 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 27 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 29 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 31 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 26 - symbol: Pt # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33nac: born_effective_charge: - # 1 (Cl) - [ -0.358161141111111, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.248367111111113, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.358161141111111 ] - # 2 (Cl) - [ -0.358161141111111, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.358161141111111, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.248367111111113 ] - # 3 (Cl) - [ -0.358161141111111, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.358161141111111, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.248367111111113 ] - # 4 (Cl) - [ -0.358161141111111, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.248367111111113, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.358161141111111 ] - # 5 (Cl) - [ -1.248367111111113, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.358161141111111, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.358161141111111 ] - # 6 (Cl) - [ -1.248367111111113, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.358161141111111, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.358161141111111 ] - # 7 (Cs) - [ 1.331103028888892, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.331103028888892, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.331103028888892 ] - # 8 (Cs) - [ 1.331103028888892, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.331103028888892, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.331103028888892 ] - # 9 (Pt) - [ 1.267172728888888, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.267172728888888, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.267172728888888 ] dielectric_constant: - [ 3.248127629999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.248127629999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.248127629999999 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - 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atom: 19 pair_distance: 7.20653447 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 81, 82, 83, 84 ] - atom: 22 pair_distance: 5.11574795 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 85, 86, 87, 88 ] - atom: 23 pair_distance: 3.28404356 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 89, 90, 91, 92 ] - atom: 24 pair_distance: 3.28404356 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 93, 94, 95, 96 ] - atom: 25 pair_distance: 6.05813996 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: 26 pair_distance: 3.61033055 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 8 pair_distance: 5.80172707 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: [ 531, 532, 533, 534 ] - atom: 11 pair_distance: 7.57143383 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 535, 536 ] - atom: 12 pair_distance: 7.57143383 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 537, 538 ] - atom: 17 pair_distance: 5.80172707 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 539, 540 ] - atom: 18 pair_distance: 5.80172707 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 541, 542 ] - atom: 25 pair_distance: 4.41308307 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: [ 543, 544, 545, 546 ] - atom: 29 pair_distance: 4.41308307 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: [ 547, 548, 549, 550 ] - atom: 33 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - 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