# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/22ba71ca-f3f6-46c4-8240-3ea1d9e8f6b4/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 ZrO2 / Pnma (62) / materials id 755759](https://mdr.nims.go.jp/datasets/caa04b69-1526-4f44-a15a-5c85b19a2c71) ## 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, 3 ]primitive_cell: lattice: - [ 10.305600129999998, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: O # 106 coordinates: [ 0.283996489953692, 0.083333333333333, 0.967777044550635 ] mass: 15.999400 reduced_to: 100 - symbol: O # 107 coordinates: [ 0.283996489953692, 0.416666666666667, 0.967777044550635 ] mass: 15.999400 reduced_to: 100 - symbol: O # 108 coordinates: [ 0.283996489953692, 0.750000000000000, 0.967777044550635 ] mass: 15.999400 reduced_to: 100nac: born_effective_charge: - # 1 (Zr) - [ 5.184337740000000, 0.000000000000000, -0.100484980000000 ] - [ 0.000000000000000, 5.617632876666668, 0.000000000000000 ] - [ -0.339165480000000, 0.000000000000000, 5.344364480000000 ] - # 2 (Zr) - [ 5.184337740000000, 0.000000000000000, 0.100484980000000 ] - [ 0.000000000000000, 5.617632876666668, 0.000000000000000 ] - [ 0.339165480000000, 0.000000000000000, 5.344364480000000 ] - # 3 (Zr) - [ 5.184337740000000, 0.000000000000000, -0.100484980000000 ] - [ 0.000000000000000, 5.617632876666668, 0.000000000000000 ] - [ -0.339165480000000, 0.000000000000000, 5.344364480000000 ] - # 4 (Zr) - [ 5.184337740000000, 0.000000000000000, 0.100484980000000 ] - [ 0.000000000000000, 5.617632876666668, 0.000000000000000 ] - [ 0.339165480000000, 0.000000000000000, 5.344364480000000 ] - # 5 (O) - [ -2.744062340000000, 0.000000000000000, -0.861708270000000 ] - [ 0.000000000000000, -3.386264293333334, 0.000000000000000 ] - [ -0.933000780000000, 0.000000000000000, -2.081138040000000 ] - # 6 (O) - [ -2.744062340000000, 0.000000000000000, 0.861708270000000 ] - [ 0.000000000000000, -3.386264293333334, 0.000000000000000 ] - [ 0.933000780000000, 0.000000000000000, -2.081138040000000 ] - # 7 (O) - [ -2.440275400000000, 0.000000000000000, 0.079111530000000 ] - [ 0.000000000000000, -2.231368583333333, 0.000000000000000 ] - [ 0.052498320000000, 0.000000000000000, -3.263226440000000 ] - # 8 (O) - [ -2.440275400000000, 0.000000000000000, -0.079111530000000 ] - [ 0.000000000000000, -2.231368583333333, 0.000000000000000 ] - [ -0.052498320000000, 0.000000000000000, -3.263226440000000 ] - # 9 (O) - [ -2.440275400000000, 0.000000000000000, 0.079111530000000 ] - 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atom: 105 pair_distance: 7.55859051 displacements: - [ 0.0070505313409266, 0.0070915448112955, 0.0000000000000000 ] - [ -0.0070505313409266, -0.0070915448112955, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 8213, 8214, 8215, 8216 ] - atom: 106 pair_distance: 2.93934527 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: [ 8217, 8218, 8219, 8220, 8221, 8222 ] - atom: 108 pair_distance: 5.70230899 displacements: - [ 0.0070505313409266, 0.0070915448112955, 0.0000000000000000 ] - [ -0.0070505313409266, -0.0070915448112955, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 8223, 8224, 8225, 8226 ]displacement_pair_info: number_of_singles: 18 number_of_pairs: 8208 duplicated_supercell_ids: # 0 means perfect supercell - [ 3477, 957 ] - [ 4125, 958 ] - [ 3478, 1605 ] - [ 4126, 1606 ] - [ 4773, 2157 ] - [ 5133, 2158 ] - [ 4774, 2517 ] - [ 5134, 2518 ] - [ 6213, 1065 ] - [ 6861, 1066 ] - [ 6214, 1713 ] - [ 6862, 1714 ] - [ 7509, 2217 ] - [ 7869, 2218 ] - [ 7510, 2577 ] - [ 7870, 2578 ] - [ 6429, 3801 ] - [ 7077, 3802 ] - [ 6430, 4449 ] - [ 7078, 4450 ] - [ 7629, 4953 ] - [ 7989, 4954 ] - [ 7630, 5313 ] - [ 7990, 5314 ] - [ 1390, 0 ] - [ 742, 0 ] - [ 1389, 0 ] - [ 741, 0 ] - [ 2398, 0 ] - [ 2038, 0 ] - [ 2397, 0 ] - [ 2037, 0 ] - [ 4342, 0 ] - [ 3694, 0 ] - [ 4341, 0 ] - [ 3693, 0 ] - [ 5254, 0 ] - [ 4894, 0 ] - [ 5253, 0 ] - [ 4893, 0 ] - [ 7186, 0 ] - [ 6538, 0 ] - [ 7185, 0 ] - [ 6537, 0 ] - [ 8050, 0 ] - [ 7690, 0 ] - [ 8049, 0 ] - [ 7689, 0 ]