# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/749ab8d5-597f-4bfd-b6d6-a60af972248b/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 Sr3Ta4(O6F)2 / R-3m (166) / materials id 756810](https://mdr.nims.go.jp/datasets/eb97113f-048d-4546-8595-97060f249981) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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# 1 (Sr) - [ 2.587715173629736, -0.000000000000001, 0.000000000000001 ] - [ 0.000000000000000, 2.473019553989313, 0.141156920785214 ] - [ 0.000000000000000, 0.287896064844289, 2.482649429047617 ] - # 2 (Sr) - [ 2.501693458899418, 0.049664660155703, 0.122245479319984 ] - [ 0.049664660155701, 2.559041268719628, -0.070578460392607 ] - [ 0.249325305804723, -0.143948032422146, 2.482649429047617 ] - # 3 (Sr) - [ 2.501693458899417, -0.049664660155702, -0.122245479319985 ] - [ -0.049664660155701, 2.559041268719628, -0.070578460392607 ] - [ -0.249325305804723, -0.143948032422142, 2.482649429047617 ] - # 4 (Ta) - [ 9.160936958864118, 1.632263252792215, 0.190686929682653 ] - [ 1.632263252792191, 7.276161702088262, 0.110093150183221 ] - [ 0.451378059035282, 0.260603243890310, 6.968075089047624 ] - # 5 (Ta) - [ 7.040797420476186, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 7.040797420476186, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 8.363535679047622 ] - # 6 (Ta) - 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# 11 (O) - [ -2.525072727188165, -2.066567958841310, -0.213774308189147 ] - [ -2.066567958841245, -4.911339861859455, 0.123422654378829 ] - [ -0.257651449410006, 0.148755133673968, -1.660542740952381 ] - # 12 (O) - [ -2.806340676046297, 0.830499390249732, 1.405311854422905 ] - [ 0.830499390249706, -1.847362583001323, -0.811357177446431 ] - [ 1.532053086601449, -0.884531261962166, -4.181190380952385 ] - # 13 (O) - [ -1.367873536478823, -0.000000000000014, 0.000000000000012 ] - [ 0.000000000000000, -3.285829722568796, 1.622714354892863 ] - [ 0.000000000000000, 1.769062523924308, -4.181190380952385 ] - # 14 (O) - [ -2.525072727188133, 2.066567958841272, 0.213774308189149 ] - [ 2.066567958841244, -4.911339861859487, 0.123422654378829 ] - [ 0.257651449410007, 0.148755133673964, -1.660542740952381 ] - # 15 (O) - [ -2.525072727188165, -2.066567958841310, -0.213774308189147 ] - [ -2.066567958841245, -4.911339861859455, 0.123422654378829 ] - [ -0.257651449410006, 0.148755133673968, -1.660542740952381 ] - 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[ -0.0038614088194007, 0.0000000000000000, -0.0092243981879283 ] displacement_ids: [ 6261, 6262 ] - atom: 60 pair_distance: 7.40329168 displacements: - [ 0.0038614088194007, 0.0000000000000000, 0.0092243981879283 ] - [ -0.0038614088194007, 0.0000000000000000, -0.0092243981879283 ] displacement_ids: [ 6263, 6264 ] - atom: 61 pair_distance: 4.60188559 displacements: - [ 0.0038614088194007, 0.0000000000000000, 0.0092243981879283 ] - [ -0.0038614088194007, 0.0000000000000000, -0.0092243981879283 ] displacement_ids: [ 6265, 6266 ] - atom: 62 pair_distance: 7.40329168 displacements: - [ 0.0038614088194007, 0.0000000000000000, 0.0092243981879283 ] - [ -0.0038614088194007, 0.0000000000000000, -0.0092243981879283 ] displacement_ids: [ 6267, 6268 ] - atom: 63 pair_distance: 8.67469111 displacements: - [ 0.0038614088194007, 0.0000000000000000, 0.0092243981879283 ] - [ -0.0038614088194007, 0.0000000000000000, -0.0092243981879283 ] displacement_ids: [ 6269, 6270 ]displacement_pair_info: number_of_singles: 24 number_of_pairs: 6246 duplicated_supercell_ids: # 0 means perfect supercell - 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