# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/bd55ae91-c0c8-4eb5-949a-4a48e74847f9/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 Ba3In2O6 / I4/mmm (139) / materials id 20352](https://mdr.nims.go.jp/datasets/f02c721e-f59f-41ac-9545-671705512614) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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atom: 42 pair_distance: 5.03002813 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: [ 4513, 4514, 4515, 4516 ] - atom: 49 pair_distance: 3.70361562 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4517, 4518, 4519, 4520 ] - atom: 53 pair_distance: 8.59746068 displacements: - [ 0.0036184893055164, 0.0000000000000000, 0.0093223674646446 ] - [ -0.0036184893055164, 0.0000000000000000, -0.0093223674646446 ] displacement_ids: [ 4521, 4522 ] - atom: 54 pair_distance: 9.56723758 displacements: - [ 0.0034025815165382, 0.0034025815165382, 0.0087661210376440 ] - 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[ 0.0036184893055164, 0.0000000000000000, 0.0093223674646446 ] - [ -0.0036184893055164, 0.0000000000000000, -0.0093223674646446 ] displacement_ids: [ 4553, 4554 ] - atom: 78 pair_distance: 5.76302475 displacements: - [ 0.0034025815165382, 0.0034025815165382, 0.0087661210376440 ] - [ -0.0034025815165382, -0.0034025815165382, -0.0087661210376440 ] displacement_ids: [ 4555, 4556 ] - atom: 80 pair_distance: 7.12938701 displacements: - [ 0.0036184893055164, 0.0000000000000000, 0.0093223674646446 ] - [ -0.0036184893055164, 0.0000000000000000, -0.0093223674646446 ] displacement_ids: [ 4557, 4558 ] - atom: 81 pair_distance: 7.47793749 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4559, 4560, 4561, 4562 ] - atom: 85 pair_distance: 11.21295206 displacements: - 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