# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/c58ada8b-a7c8-4c43-a9d5-15b826bda1fd/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 Dy2TiO5 / Pnma (62) / materials id 770816](https://mdr.nims.go.jp/datasets/97991a5c-b756-4307-a19f-3854f12cf081) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"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, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.287991490000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: O # 95 coordinates: [ 0.993440520253317, 0.416666666666667, 0.104737282127660 ] mass: 15.999400 reduced_to: 94 - symbol: O # 96 coordinates: [ 0.993440520253317, 0.750000000000000, 0.104737282127660 ] mass: 15.999400 reduced_to: 94nac: born_effective_charge: - # 1 (Dy) - [ 4.276894330000000, 0.000000000000000, -0.064063050000000 ] - [ 0.000000000000000, 3.857946091250000, 0.000000000000000 ] - [ 0.404318000000000, 0.000000000000000, 4.107787580000000 ] - # 2 (Dy) - [ 3.847209759999999, 0.000000000000000, -0.311831920000000 ] - [ 0.000000000000000, 3.891248251250000, 0.000000000000000 ] - [ 0.065376470000000, 0.000000000000000, 3.663030890000001 ] - # 3 (Dy) - [ 3.847209759999999, 0.000000000000000, 0.311831920000000 ] - [ 0.000000000000000, 3.891248251250000, 0.000000000000000 ] - [ -0.065376470000000, 0.000000000000000, 3.663030890000001 ] - # 4 (Dy) - [ 4.276894330000000, 0.000000000000000, 0.064063050000000 ] - [ 0.000000000000000, 3.857946091250000, 0.000000000000000 ] - [ -0.404318000000000, 0.000000000000000, 4.107787580000000 ] - # 5 (Dy) - [ 4.276894330000000, 0.000000000000000, 0.064063050000000 ] - [ 0.000000000000000, 3.857946091250000, 0.000000000000000 ] - [ -0.404318000000000, 0.000000000000000, 4.107787580000000 ] - # 6 (Dy) - [ 3.847209759999999, 0.000000000000000, 0.311831920000000 ] - [ 0.000000000000000, 3.891248251250000, 0.000000000000000 ] - [ -0.065376470000000, 0.000000000000000, 3.663030890000001 ] - # 7 (Dy) - [ 3.847209759999999, 0.000000000000000, -0.311831920000000 ] - [ 0.000000000000000, 3.891248251250000, 0.000000000000000 ] - [ 0.065376470000000, 0.000000000000000, 3.663030890000001 ] - # 8 (Dy) - [ 4.276894330000000, 0.000000000000000, -0.064063050000000 ] - [ 0.000000000000000, 3.857946091250000, 0.000000000000000 ] - [ 0.404318000000000, 0.000000000000000, 4.107787580000000 ] - # 9 (Ti) - [ 3.567642260000000, 0.000000000000000, -0.121525650000000 ] - [ 0.000000000000000, 5.137997591250000, 0.000000000000000 ] - [ -0.458321690000000, 0.000000000000000, 4.645228799999999 ] - # 10 (Ti) - [ 3.567642260000000, 0.000000000000000, 0.121525650000000 ] - [ 0.000000000000000, 5.137997591250000, 0.000000000000000 ] - [ 0.458321690000000, 0.000000000000000, 4.645228799999999 ] - # 11 (Ti) - [ 3.567642260000000, 0.000000000000000, 0.121525650000000 ] - [ 0.000000000000000, 5.137997591250000, 0.000000000000000 ] - [ 0.458321690000000, 0.000000000000000, 4.645228799999999 ] - # 12 (Ti) - [ 3.567642260000000, 0.000000000000000, -0.121525650000000 ] - [ 0.000000000000000, 5.137997591250000, 0.000000000000000 ] - [ -0.458321690000000, 0.000000000000000, 4.645228799999999 ] - # 13 (O) - [ -2.517306940000001, 0.000000000000000, -0.074024040000000 ] - [ 0.000000000000000, -2.379655328749999, 0.000000000000000 ] - [ -0.429333520000000, 0.000000000000000, -2.529969200000000 ] - # 14 (O) - [ -3.535346170000000, 0.000000000000000, 0.815405390000000 ] - [ 0.000000000000000, -1.806633898749999, 0.000000000000000 ] - [ 0.803183150000000, 0.000000000000000, -1.293993440000000 ] - # 15 (O) - [ -1.872227950000000, 0.000000000000000, 0.094945140000000 ] - [ 0.000000000000000, -2.273702488749999, 0.000000000000000 ] - [ 0.333780760000000, 0.000000000000000, -3.675688139999999 ] - # 16 (O) - [ -1.569838360000000, 0.000000000000000, -0.079800480000000 ] - [ 0.000000000000000, -4.015499828750000, 0.000000000000000 ] - [ 0.098621540000000, 0.000000000000000, -1.811537540000000 ] - # 17 (O) - [ -2.197026930000000, 0.000000000000000, 0.325880960000000 ] - [ 0.000000000000000, -2.411700388749999, 0.000000000000000 ] - [ 0.389506220000000, 0.000000000000000, -3.104858950000000 ] - # 18 (O) - [ -2.197026930000000, 0.000000000000000, -0.325880960000000 ] - [ 0.000000000000000, -2.411700388749999, 0.000000000000000 ] - [ -0.389506220000000, 0.000000000000000, -3.104858950000000 ] - # 19 (O) - [ -1.569838360000000, 0.000000000000000, 0.079800480000000 ] - [ 0.000000000000000, -4.015499828750000, 0.000000000000000 ] - [ -0.098621540000000, 0.000000000000000, -1.811537540000000 ] - # 20 (O) - [ -1.872227950000000, 0.000000000000000, -0.094945140000000 ] - 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[ 0.000000000000000, -2.273702488749999, 0.000000000000000 ] - [ 0.333780760000000, 0.000000000000000, -3.675688139999999 ] - # 31 (O) - [ -3.535346170000000, 0.000000000000000, 0.815405390000000 ] - [ 0.000000000000000, -1.806633898749999, 0.000000000000000 ] - [ 0.803183150000000, 0.000000000000000, -1.293993440000000 ] - # 32 (O) - [ -2.517306940000001, 0.000000000000000, -0.074024040000000 ] - [ 0.000000000000000, -2.379655328749999, 0.000000000000000 ] - [ -0.429333520000000, 0.000000000000000, -2.529969200000000 ] dielectric_constant: - [ 4.432700789999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.627739120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.600352450000000 ] 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: - [ 0.0068353097881096, 0.0072992150331781, 0.0000000000000000 ] - 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atom: 5 pair_distance: 5.21833337 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: [ 63, 64, 65, 66, 67, 68 ] - atom: 7 pair_distance: 3.66127609 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: [ 69, 70, 71, 72, 73, 74 ] - atom: 8 pair_distance: 6.34243935 displacements: - 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atom: 23 pair_distance: 7.81556859 displacements: - [ 0.0068353097881096, 0.0072992150331781, 0.0000000000000000 ] - [ -0.0068353097881096, -0.0072992150331781, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 125, 126, 127, 128 ] - atom: 25 pair_distance: 3.88474904 displacements: - [ 0.0068353097881096, 0.0072992150331781, 0.0000000000000000 ] - [ -0.0068353097881096, -0.0072992150331781, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 129, 130, 131, 132 ] - atom: 26 pair_distance: 5.33873321 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 ] - 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atom: 31 pair_distance: 6.34402216 displacements: - [ 0.0068353097881096, 0.0072992150331781, 0.0000000000000000 ] - [ -0.0068353097881096, -0.0072992150331781, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 149, 150, 151, 152 ] - atom: 32 pair_distance: 7.32512214 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: [ 153, 154, 155, 156, 157, 158 ] - atom: 34 pair_distance: 3.68843447 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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