# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/7d62616f-1d47-4ca8-a751-e8e88bb32eb4/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 KNa2GaO3 / Pnma (62) / materials id 17785](https://mdr.nims.go.jp/datasets/988ea18d-a09b-4c42-9d41-3b082f759c1d) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.505997620000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Ga # 112 coordinates: [ 0.834629366597574, 0.875000000000000, 0.509495342095666 ] mass: 69.723000 reduced_to: 109nac: born_effective_charge: - # 1 (O) - [ -1.763223461428572, 0.000000000000000, -0.328137750000000 ] - [ 0.000000000000000, -1.501754890000000, 0.000000000000000 ] - [ -0.197745740000000, 0.000000000000000, -2.150702560000000 ] - # 2 (O) - [ -1.966969921428571, -0.746461400000000, 0.009379960000000 ] - [ -0.909291340000000, -2.708686400000000, 0.100974570000000 ] - [ 0.017605580000000, 0.114238960000000, -1.294606950000001 ] - # 3 (O) - [ -1.966969921428571, 0.746461400000000, 0.009379960000000 ] - [ 0.909291340000000, -2.708686400000000, -0.100974570000000 ] - [ 0.017605580000000, -0.114238960000000, -1.294606950000001 ] - # 4 (O) - [ -1.865979061428572, 0.000000000000000, -0.384260330000000 ] - [ 0.000000000000000, -1.612191380000000, 0.000000000000000 ] - [ -0.264231300000000, 0.000000000000000, -1.997556960000001 ] - # 5 (O) - [ -1.865979061428572, 0.000000000000000, -0.384260330000000 ] - [ 0.000000000000000, -1.612191380000000, 0.000000000000000 ] - [ -0.264231300000000, 0.000000000000000, -1.997556960000001 ] - # 6 (O) - [ -1.865979061428572, 0.000000000000000, 0.384260330000000 ] - [ 0.000000000000000, -1.612191380000000, 0.000000000000000 ] - [ 0.264231300000000, 0.000000000000000, -1.997556960000001 ] - # 7 (O) - [ -1.865979061428572, 0.000000000000000, 0.384260330000000 ] - [ 0.000000000000000, -1.612191380000000, 0.000000000000000 ] - [ 0.264231300000000, 0.000000000000000, -1.997556960000001 ] - # 8 (O) - [ -1.763223461428572, 0.000000000000000, 0.328137750000000 ] - [ 0.000000000000000, -1.501754890000000, 0.000000000000000 ] - [ 0.197745740000000, 0.000000000000000, -2.150702560000000 ] - # 9 (O) - [ -1.966969921428571, 0.746461400000000, -0.009379960000000 ] - [ 0.909291340000000, -2.708686400000000, 0.100974570000000 ] - [ -0.017605580000000, 0.114238960000000, -1.294606950000001 ] - # 10 (O) - [ -1.966969921428571, -0.746461400000000, -0.009379960000000 ] - [ -0.909291340000000, -2.708686400000000, -0.100974570000000 ] - [ -0.017605580000000, -0.114238960000000, -1.294606950000001 ] - # 11 (O) - [ -1.763223461428572, 0.000000000000000, -0.328137750000000 ] - [ 0.000000000000000, -1.501754890000000, 0.000000000000000 ] - [ -0.197745740000000, 0.000000000000000, -2.150702560000000 ] - # 12 (O) - [ -1.763223461428572, 0.000000000000000, 0.328137750000000 ] - [ 0.000000000000000, -1.501754890000000, 0.000000000000000 ] - [ 0.197745740000000, 0.000000000000000, -2.150702560000000 ] - # 13 (Na) - [ 0.979635748571429, -0.040767360000000, 0.040263560000000 ] - [ 0.046862830000000, 0.971392680000000, 0.008267450000000 ] - [ 0.009229820000000, 0.002012190000000, 1.053964900000000 ] - # 14 (Na) - [ 0.979635748571429, -0.040767360000000, -0.040263560000000 ] - [ 0.046862830000000, 0.971392680000000, -0.008267450000000 ] - [ -0.009229820000000, -0.002012190000000, 1.053964900000000 ] - # 15 (Na) - [ 0.979635748571429, -0.040767360000000, -0.040263560000000 ] - [ 0.046862830000000, 0.971392680000000, -0.008267450000000 ] - [ -0.009229820000000, -0.002012190000000, 1.053964900000000 ] - # 16 (Na) - [ 0.979635748571429, 0.040767360000000, 0.040263560000000 ] - [ -0.046862830000000, 0.971392680000000, -0.008267450000000 ] - [ 0.009229820000000, -0.002012190000000, 1.053964900000000 ] - # 17 (Na) - [ 0.979635748571429, -0.040767360000000, 0.040263560000000 ] - [ 0.046862830000000, 0.971392680000000, 0.008267450000000 ] - [ 0.009229820000000, 0.002012190000000, 1.053964900000000 ] - # 18 (Na) - [ 0.979635748571429, 0.040767360000000, 0.040263560000000 ] - [ -0.046862830000000, 0.971392680000000, -0.008267450000000 ] - [ 0.009229820000000, -0.002012190000000, 1.053964900000000 ] - # 19 (Na) - [ 0.979635748571429, 0.040767360000000, -0.040263560000000 ] - [ -0.046862830000000, 0.971392680000000, 0.008267450000000 ] - [ -0.009229820000000, 0.002012190000000, 1.053964900000000 ] - # 20 (Na) - [ 0.979635748571429, 0.040767360000000, -0.040263560000000 ] - [ -0.046862830000000, 0.971392680000000, 0.008267450000000 ] - [ -0.009229820000000, 0.002012190000000, 1.053964900000000 ] - # 21 (K) - [ 1.288233438571429, 0.000000000000000, 0.011012480000000 ] - [ 0.000000000000000, 1.125829460000000, 0.000000000000000 ] - [ 0.023539510000000, 0.000000000000000, 1.015445699999999 ] - # 22 (K) - [ 1.288233438571429, 0.000000000000000, -0.011012480000000 ] - [ 0.000000000000000, 1.125829460000000, 0.000000000000000 ] - [ -0.023539510000000, 0.000000000000000, 1.015445699999999 ] - # 23 (K) - [ 1.288233438571429, 0.000000000000000, 0.011012480000000 ] - [ 0.000000000000000, 1.125829460000000, 0.000000000000000 ] - [ 0.023539510000000, 0.000000000000000, 1.015445699999999 ] - # 24 (K) - [ 1.288233438571429, 0.000000000000000, -0.011012480000000 ] - [ 0.000000000000000, 1.125829460000000, 0.000000000000000 ] - [ -0.023539510000000, 0.000000000000000, 1.015445699999999 ] - # 25 (Ga) - [ 2.348667508571428, 0.000000000000000, -0.011158240000000 ] - [ 0.000000000000000, 2.754017850000000, 0.000000000000000 ] - [ -0.025941880000000, 0.000000000000000, 2.319490969999999 ] - # 26 (Ga) - [ 2.348667508571428, 0.000000000000000, 0.011158240000000 ] - [ 0.000000000000000, 2.754017850000000, 0.000000000000000 ] - [ 0.025941880000000, 0.000000000000000, 2.319490969999999 ] - # 27 (Ga) - [ 2.348667508571428, 0.000000000000000, 0.011158240000000 ] - [ 0.000000000000000, 2.754017850000000, 0.000000000000000 ] - [ 0.025941880000000, 0.000000000000000, 2.319490969999999 ] - # 28 (Ga) - [ 2.348667508571428, 0.000000000000000, -0.011158240000000 ] - [ 0.000000000000000, 2.754017850000000, 0.000000000000000 ] - [ -0.025941880000000, 0.000000000000000, 2.319490969999999 ] dielectric_constant: - [ 3.048970580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.148573400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.027540610000000 ] 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: - [ 0.0072576235096132, 0.0068794549924183, 0.0000000000000000 ] - [ -0.0072576235096132, -0.0068794549924183, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 37, 38, 39, 40 ] - atom: 2 pair_distance: 6.50599762 displacements: - [ 0.0072576235096132, 0.0068794549924183, 0.0000000000000000 ] - [ -0.0072576235096132, -0.0068794549924183, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 41, 42, 43, 44 ] - atom: 3 pair_distance: 6.16699361 displacements: - [ 0.0072576235096132, 0.0068794549924183, 0.0000000000000000 ] - [ -0.0072576235096132, -0.0068794549924183, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 45, 46, 47, 48 ] - atom: 4 pair_distance: 8.96436363 displacements: - [ 0.0072576235096132, 0.0068794549924183, 0.0000000000000000 ] - [ -0.0072576235096132, -0.0068794549924183, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 49, 50, 51, 52 ] - atom: 5 pair_distance: 3.93440566 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: [ 53, 54, 55, 56, 57, 58 ] - atom: 6 pair_distance: 6.27095936 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 18 pair_distance: 6.84204427 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: [ 99, 100, 101, 102, 103, 104 ] - atom: 21 pair_distance: 3.20764676 displacements: - [ 0.0072576235096132, 0.0068794549924183, 0.0000000000000000 ] - [ -0.0072576235096132, -0.0068794549924183, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 105, 106, 107, 108 ] - atom: 22 pair_distance: 6.98735855 displacements: - [ 0.0072576235096132, 0.0068794549924183, 0.0000000000000000 ] - [ -0.0072576235096132, -0.0068794549924183, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 109, 110, 111, 112 ] - atom: 23 pair_distance: 6.95131699 displacements: - [ 0.0072576235096132, 0.0068794549924183, 0.0000000000000000 ] - [ -0.0072576235096132, -0.0068794549924183, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 113, 114, 115, 116 ] - atom: 24 pair_distance: 9.31960244 displacements: - [ 0.0072576235096132, 0.0068794549924183, 0.0000000000000000 ] - [ -0.0072576235096132, -0.0068794549924183, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 117, 118, 119, 120 ] - atom: 25 pair_distance: 5.02856820 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 145, 146, 147, 148, 149, 150 ] - atom: 34 pair_distance: 5.23067454 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: [ 151, 152, 153, 154, 155, 156 ] - atom: 35 pair_distance: 5.28140508 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: [ 157, 158, 159, 160, 161, 162 ] - atom: 36 pair_distance: 6.80998247 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: [ 163, 164, 165, 166, 167, 168 ] - atom: 41 pair_distance: 5.95897121 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: [ 169, 170, 171, 172, 173, 174 ] - atom: 42 pair_distance: 5.49058979 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: [ 175, 176, 177, 178, 179, 180 ] - atom: 45 pair_distance: 3.60634299 displacements: - [ 0.0072576235096132, 0.0068794549924183, 0.0000000000000000 ] - [ -0.0072576235096132, -0.0068794549924183, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 181, 182, 183, 184 ] - atom: 46 pair_distance: 3.60634299 displacements: - [ 0.0072576235096132, 0.0068794549924183, 0.0000000000000000 ] - [ -0.0072576235096132, -0.0068794549924183, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 185, 186, 187, 188 ] - atom: 47 pair_distance: 7.14405487 displacements: - [ 0.0072576235096132, 0.0068794549924183, 0.0000000000000000 ] - [ -0.0072576235096132, -0.0068794549924183, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 189, 190, 191, 192 ] - atom: 48 pair_distance: 7.14405487 displacements: - [ 0.0072576235096132, 0.0068794549924183, 0.0000000000000000 ] - [ -0.0072576235096132, -0.0068794549924183, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 193, 194, 195, 196 ] - atom: 49 pair_distance: 4.73152439 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: [ 197, 198, 199, 200, 201, 202 ] - atom: 50 pair_distance: 6.45922418 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: [ 203, 204, 205, 206, 207, 208 ] - atom: 51 pair_distance: 6.48498950 displacements: - 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