# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/3d8b5b90-0701-426d-b63e-c3e9eefdec98/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 NaNdO2 / I4_1/amd (141) / materials id 8128](https://mdr.nims.go.jp/datasets/42c2d84b-2cf5-4c98-88a7-7a3d527e57f4) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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atom: 103 pair_distance: 7.21930773 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: [ 5317, 5318, 5319, 5320 ] - atom: 104 pair_distance: 8.62476837 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: [ 5321, 5322, 5323, 5324, 5325, 5326 ] - atom: 109 pair_distance: 0.00000000 displacements: - [ 0.0062067874774156, 0.0062067874774156, 0.0047907805648342 ] - [ -0.0062067874774156, -0.0062067874774156, -0.0047907805648342 ] displacement_ids: [ 5327, 5328 ] - atom: 110 pair_distance: 4.71892206 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: [ 5329, 5330, 5331, 5332 ] - atom: 112 pair_distance: 4.71892206 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: [ 5333, 5334, 5335, 5336 ] - atom: 113 pair_distance: 6.67356358 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: 124 pair_distance: 7.58722952 displacements: - [ 0.0062067874774156, 0.0062067874774156, 0.0047907805648342 ] - [ -0.0062067874774156, -0.0062067874774156, -0.0047907805648342 ] displacement_ids: [ 5353, 5354 ] - atom: 125 pair_distance: 8.93500292 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: [ 5355, 5356, 5357, 5358 ] - atom: 127 pair_distance: 6.40189748 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: [ 5359, 5360, 5361, 5362, 5363, 5364 ] - atom: 129 pair_distance: 9.24774254 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: [ 5365, 5366, 5367, 5368 ] - atom: 133 pair_distance: 9.24774254 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: [ 5369, 5370, 5371, 5372 ] - atom: 135 pair_distance: 11.40426205 displacements: - [ 0.0062067874774156, 0.0062067874774156, 0.0047907805648342 ] - [ -0.0062067874774156, -0.0062067874774156, -0.0047907805648342 ] displacement_ids: [ 5373, 5374 ] - atom: 136 pair_distance: 3.60965386 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: [ 5375, 5376, 5377, 5378 ] - atom: 138 pair_distance: 7.58722952 displacements: - [ 0.0062067874774156, 0.0062067874774156, 0.0047907805648342 ] - [ -0.0062067874774156, -0.0062067874774156, -0.0047907805648342 ] displacement_ids: [ 5379, 5380 ] - atom: 139 pair_distance: 5.94119739 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: [ 5381, 5382, 5383, 5384, 5385, 5386 ] - atom: 141 pair_distance: 8.93500292 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: [ 5387, 5388, 5389, 5390 ]displacement_pair_info: number_of_singles: 14 number_of_pairs: 5376 duplicated_supercell_ids: # 0 means perfect supercell - [ 3409, 2065 ] - [ 3665, 2066 ] - [ 3410, 2321 ] - [ 3666, 2322 ] - [ 5009, 3601 ] - [ 5265, 3602 ] - [ 5010, 3857 ] - [ 5266, 3858 ]