# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/1204abd2-e4f5-4877-a1bd-bacc780d7a02/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 Mg2FeH6 / Fm-3m (225) / materials id 23804](https://mdr.nims.go.jp/datasets/b10cbba2-5a04-435f-b494-c4c2a4d16697) ## 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, 3.168408880000000, 3.168408880000000 ] # a - [ 3.168408880000000, 0.000000000000000, 3.168408880000000 ] # b - [ 3.168408880000000, 3.168408880000000, 0.000000000000000 ] # c points: - symbol: H # 1 coordinates: [ 0.244512118900968, 0.244512118900968, 0.755487881099032 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.244512118900968, 0.755487881099032, 0.244512118900968 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.755487881099032, 0.244512118900968, 0.755487881099032 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.755487881099032, 0.755487881099032, 0.244512118900968 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.244512118900968, 0.755487881099032, 0.755487881099032 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.755487881099032, 0.244512118900968, 0.244512118900968 ] mass: 1.007940 - symbol: Mg # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 - symbol: Mg # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 - symbol: Fe # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 reciprocal_lattice: # without 2pi - [ -0.157807915246090, 0.157807915246090, 0.157807915246090 ] # a* - [ 0.157807915246090, -0.157807915246090, 0.157807915246090 ] # b* - [ 0.157807915246090, 0.157807915246090, -0.157807915246090 ] # c*unit_cell: lattice: - [ 6.336817760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.336817760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.336817760000000 ] # c points: - symbol: H # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.744512118900968 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.500000000000000, 0.744512118900968, 0.000000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.500000000000000, 0.255487881099032, 0.000000000000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.755487881099032 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.755487881099032, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.244512118900968, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.244512118900968 ] mass: 1.007940 reduced_to: 1 - symbol: H # 8 coordinates: [ 0.500000000000000, 0.244512118900968, 0.500000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 9 coordinates: [ 0.500000000000000, 0.755487881099032, 0.500000000000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.255487881099032 ] mass: 1.007940 reduced_to: 4 - symbol: H # 11 coordinates: [ 0.755487881099032, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 12 coordinates: [ 0.244512118900968, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.244512118900968 ] mass: 1.007940 reduced_to: 1 - symbol: H # 14 coordinates: [ 0.000000000000000, 0.744512118900968, 0.500000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 15 coordinates: [ 0.000000000000000, 0.255487881099032, 0.500000000000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.255487881099032 ] mass: 1.007940 reduced_to: 4 - symbol: H # 17 coordinates: [ 0.255487881099032, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 18 coordinates: [ 0.744512118900968, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.744512118900968 ] mass: 1.007940 reduced_to: 1 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.244512118900968, 0.000000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 21 coordinates: [ 0.000000000000000, 0.755487881099032, 0.000000000000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.755487881099032 ] mass: 1.007940 reduced_to: 4 - symbol: H # 23 coordinates: [ 0.255487881099032, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 24 coordinates: [ 0.744512118900968, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: Mg # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 26 - symbol: Mg # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 28 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 26 - symbol: Mg # 29 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 30 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 26 - symbol: Mg # 31 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 32 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 26 - symbol: Fe # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 33supercell: lattice: - [ 6.336817760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.336817760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.336817760000000 ] # c points: - symbol: H # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.744512118900968 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.500000000000000, 0.744512118900968, 0.000000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.500000000000000, 0.255487881099032, 0.000000000000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.755487881099032 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.755487881099032, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.244512118900968, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.244512118900968 ] mass: 1.007940 reduced_to: 1 - symbol: H # 8 coordinates: [ 0.500000000000000, 0.244512118900968, 0.500000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 9 coordinates: [ 0.500000000000000, 0.755487881099032, 0.500000000000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.255487881099032 ] mass: 1.007940 reduced_to: 4 - symbol: H # 11 coordinates: [ 0.755487881099032, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 12 coordinates: [ 0.244512118900968, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.244512118900968 ] mass: 1.007940 reduced_to: 1 - symbol: H # 14 coordinates: [ 0.000000000000000, 0.744512118900968, 0.500000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 15 coordinates: [ 0.000000000000000, 0.255487881099032, 0.500000000000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.255487881099032 ] mass: 1.007940 reduced_to: 4 - symbol: H # 17 coordinates: [ 0.255487881099032, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 18 coordinates: [ 0.744512118900968, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.744512118900968 ] mass: 1.007940 reduced_to: 1 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.244512118900968, 0.000000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 21 coordinates: [ 0.000000000000000, 0.755487881099032, 0.000000000000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.755487881099032 ] mass: 1.007940 reduced_to: 4 - symbol: H # 23 coordinates: [ 0.255487881099032, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 24 coordinates: [ 0.744512118900968, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: Mg # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 26 - symbol: Mg # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 28 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 26 - symbol: Mg # 29 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 30 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 26 - symbol: Mg # 31 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 32 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 26 - symbol: Fe # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 33nac: born_effective_charge: - # 1 (H) - [ 0.123992337777776, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.123992337777776, 0.000000000000000 ] - 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atom: 10 pair_distance: 3.55807694 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: 4.74113479 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 535, 536 ] - atom: 12 pair_distance: 4.74113479 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 537, 538 ] - atom: 17 pair_distance: 3.55807694 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 539, 540 ] - atom: 18 pair_distance: 3.55807694 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 541, 542 ] - atom: 25 pair_distance: 2.74392258 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: 2.74392258 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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