# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/0eb32d84-d06e-480a-8ac2-4e5ed18b1be5/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 Sr5Ta4O15 / P-3c1 (165) / materials id 769582](https://mdr.nims.go.jp/datasets/a8a1277e-03b2-409d-88ce-6914c37721bc) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P-3c1" number: 165 Hall_symbol: "-P 3 2\"c"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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.647658852978584, 0.000000000000000, 0.000000000000000 ] # a - [ -2.823829426489292, 4.891016038587537, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.977097480000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.139177030000001 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.333333333333333, 0.666666666666667, 0.472100920000014 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.333333333333333, 0.666666666666667, 0.972100920000014 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.333333333333333, 0.666666666666667, 0.639177030000001 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.666666666666667, 0.333333333333333, 0.027899079999986 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.666666666666667, 0.333333333333333, 0.360822969999999 ] mass: 87.620000 - symbol: Sr # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.527899079999986 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.666666666666667, 0.333333333333333, 0.860822969999999 ] mass: 87.620000 - symbol: Ta # 11 coordinates: [ 0.333333333333333, 0.666666666666667, 0.302098820000001 ] mass: 180.947880 - symbol: Ta # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.092267590000001 ] mass: 180.947880 - symbol: Ta # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.407732409999999 ] mass: 180.947880 - symbol: Ta # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.592267590000001 ] mass: 180.947880 - symbol: Ta # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.907732409999999 ] mass: 180.947880 - symbol: Ta # 16 coordinates: [ 0.333333333333333, 0.666666666666667, 0.802098820000001 ] mass: 180.947880 - symbol: Ta # 17 coordinates: [ 0.666666666666667, 0.333333333333333, 0.197901179999999 ] mass: 180.947880 - symbol: Ta # 18 coordinates: [ 0.666666666666667, 0.333333333333333, 0.697901179999999 ] mass: 180.947880 - symbol: O # 19 coordinates: [ 0.234680573333332, 0.333397546666663, 0.555875090000010 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.211141503333334, 0.328965356666669, 0.345591230000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.456965929999999, 0.456965929999999, 0.750000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.543034070000001, 0.543034070000001, 0.250000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.117823853333335, 0.328965356666669, 0.845591230000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.098716973333331, 0.333397546666663, 0.055875090000010 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.666602453333337, 0.765319426666668, 0.055875090000010 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.671034643333331, 0.788858496666666, 0.845591230000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.671034643333331, 0.882176146666665, 0.345591230000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.666602453333337, 0.901283026666669, 0.555875090000010 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.765319426666668, 0.098716973333331, 0.944124909999990 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.098716973333331, 0.765319426666668, 0.555875090000010 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.117823853333335, 0.788858496666666, 0.345591230000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.788858496666666, 0.117823853333335, 0.154408770000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.543034070000001, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.456965929999999, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.211141503333334, 0.882176146666665, 0.845591230000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.882176146666665, 0.211141503333334, 0.654408770000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.901283026666669, 0.234680573333332, 0.444124909999990 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.234680573333332, 0.901283026666669, 0.055875090000010 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.333397546666663, 0.098716973333331, 0.444124909999990 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.328965356666669, 0.117823853333335, 0.654408770000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.456965929999999, 0.250000000000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.000000000000000, 0.543034070000001, 0.750000000000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.328965356666669, 0.211141503333334, 0.154408770000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.333397546666663, 0.234680573333332, 0.944124909999990 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.901283026666669, 0.666602453333337, 0.944124909999990 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.882176146666665, 0.671034643333331, 0.154408770000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.788858496666666, 0.671034643333331, 0.654408770000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.765319426666668, 0.666602453333337, 0.444124909999990 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.177064519304773, 0.102228247884543, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.204456495769085, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.043521598011691 ] # c*unit_cell: lattice: - [ 5.647658852978584, 0.000000000000000, 0.000000000000000 ] # a - [ -2.823829426489292, 4.891016038587537, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.977097480000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.139177030000001 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.333333333333333, 0.666666666666667, 0.472100920000014 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.333333333333333, 0.666666666666667, 0.972100920000014 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.333333333333333, 0.666666666666667, 0.639177030000001 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.666666666666667, 0.333333333333333, 0.027899079999986 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.666666666666667, 0.333333333333333, 0.360822969999999 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.527899079999986 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.666666666666667, 0.333333333333333, 0.860822969999999 ] mass: 87.620000 reduced_to: 10 - symbol: Ta # 11 coordinates: [ 0.333333333333333, 0.666666666666667, 0.302098820000001 ] mass: 180.947880 reduced_to: 11 - symbol: Ta # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.092267590000001 ] mass: 180.947880 reduced_to: 12 - symbol: Ta # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.407732409999999 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.592267590000001 ] mass: 180.947880 reduced_to: 14 - symbol: Ta # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.907732409999999 ] mass: 180.947880 reduced_to: 15 - symbol: Ta # 16 coordinates: [ 0.333333333333333, 0.666666666666667, 0.802098820000001 ] mass: 180.947880 reduced_to: 16 - symbol: Ta # 17 coordinates: [ 0.666666666666667, 0.333333333333333, 0.197901179999999 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 18 coordinates: [ 0.666666666666667, 0.333333333333333, 0.697901179999999 ] mass: 180.947880 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.234680573333332, 0.333397546666663, 0.555875090000010 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.211141503333334, 0.328965356666669, 0.345591230000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.456965929999999, 0.456965929999999, 0.750000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.543034070000001, 0.543034070000001, 0.250000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.117823853333335, 0.328965356666669, 0.845591230000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.098716973333331, 0.333397546666663, 0.055875090000010 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.666602453333337, 0.765319426666668, 0.055875090000010 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.671034643333331, 0.788858496666666, 0.845591230000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.671034643333331, 0.882176146666665, 0.345591230000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.666602453333337, 0.901283026666669, 0.555875090000010 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.765319426666668, 0.098716973333331, 0.944124909999990 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.098716973333331, 0.765319426666668, 0.555875090000010 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.117823853333335, 0.788858496666666, 0.345591230000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.788858496666666, 0.117823853333335, 0.154408770000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.543034070000001, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.456965929999999, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.211141503333334, 0.882176146666665, 0.845591230000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.882176146666665, 0.211141503333334, 0.654408770000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.901283026666669, 0.234680573333332, 0.444124909999990 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.234680573333332, 0.901283026666669, 0.055875090000010 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.333397546666663, 0.098716973333331, 0.444124909999990 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.328965356666669, 0.117823853333335, 0.654408770000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.456965929999999, 0.250000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.000000000000000, 0.543034070000001, 0.750000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.328965356666669, 0.211141503333334, 0.154408770000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.333397546666663, 0.234680573333332, 0.944124909999990 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.901283026666669, 0.666602453333337, 0.944124909999990 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.882176146666665, 0.671034643333331, 0.154408770000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.788858496666666, 0.671034643333331, 0.654408770000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.765319426666668, 0.666602453333337, 0.444124909999990 ] mass: 15.999400 reduced_to: 48supercell: lattice: - [ 5.647658852978584, 0.000000000000000, 0.000000000000000 ] # a - [ -2.823829426489292, 4.891016038587537, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.977097480000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.139177030000001 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.333333333333333, 0.666666666666667, 0.472100920000014 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.333333333333333, 0.666666666666667, 0.972100920000014 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.333333333333333, 0.666666666666667, 0.639177030000001 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.666666666666667, 0.333333333333333, 0.027899079999986 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.666666666666667, 0.333333333333333, 0.360822969999999 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.527899079999986 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.666666666666667, 0.333333333333333, 0.860822969999999 ] mass: 87.620000 reduced_to: 10 - symbol: Ta # 11 coordinates: [ 0.333333333333333, 0.666666666666667, 0.302098820000001 ] mass: 180.947880 reduced_to: 11 - symbol: Ta # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.092267590000001 ] mass: 180.947880 reduced_to: 12 - symbol: Ta # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.407732409999999 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.592267590000001 ] mass: 180.947880 reduced_to: 14 - symbol: Ta # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.907732409999999 ] mass: 180.947880 reduced_to: 15 - symbol: Ta # 16 coordinates: [ 0.333333333333333, 0.666666666666667, 0.802098820000001 ] mass: 180.947880 reduced_to: 16 - symbol: Ta # 17 coordinates: [ 0.666666666666667, 0.333333333333333, 0.197901179999999 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 18 coordinates: [ 0.666666666666667, 0.333333333333333, 0.697901179999999 ] mass: 180.947880 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.234680573333332, 0.333397546666663, 0.555875090000010 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.211141503333334, 0.328965356666669, 0.345591230000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.456965929999999, 0.456965929999999, 0.750000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.543034070000001, 0.543034070000001, 0.250000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.117823853333335, 0.328965356666669, 0.845591230000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.098716973333331, 0.333397546666663, 0.055875090000010 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.666602453333337, 0.765319426666668, 0.055875090000010 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.671034643333331, 0.788858496666666, 0.845591230000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.671034643333331, 0.882176146666665, 0.345591230000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.666602453333337, 0.901283026666669, 0.555875090000010 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.765319426666668, 0.098716973333331, 0.944124909999990 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.098716973333331, 0.765319426666668, 0.555875090000010 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.117823853333335, 0.788858496666666, 0.345591230000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.788858496666666, 0.117823853333335, 0.154408770000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.543034070000001, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.456965929999999, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.211141503333334, 0.882176146666665, 0.845591230000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.882176146666665, 0.211141503333334, 0.654408770000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.901283026666669, 0.234680573333332, 0.444124909999990 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.234680573333332, 0.901283026666669, 0.055875090000010 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.333397546666663, 0.098716973333331, 0.444124909999990 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.328965356666669, 0.117823853333335, 0.654408770000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.456965929999999, 0.250000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.000000000000000, 0.543034070000001, 0.750000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.328965356666669, 0.211141503333334, 0.154408770000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.333397546666663, 0.234680573333332, 0.944124909999990 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.901283026666669, 0.666602453333337, 0.944124909999990 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.882176146666665, 0.671034643333331, 0.154408770000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.788858496666666, 0.671034643333331, 0.654408770000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.765319426666668, 0.666602453333337, 0.444124909999990 ] mass: 15.999400 reduced_to: 48nac: born_effective_charge: - # 1 (Sr) - [ 2.715902170625001, -0.166701860000002, 0.000000000000000 ] - [ 0.166701859999998, 2.715902170624999, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.143554500000000 ] - # 2 (Sr) - [ 2.767526460625000, -0.064202470000001, 0.000000000000000 ] - [ 0.064202469999999, 2.767526460624999, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.286741269999999 ] - # 3 (Sr) - [ 2.655209240625001, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.655209240625000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.909326610000000 ] - # 4 (Sr) - [ 2.655209240625001, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.655209240625000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.909326610000000 ] - # 5 (Sr) - [ 2.767526460625000, 0.064202470000001, 0.000000000000000 ] - [ -0.064202469999999, 2.767526460624999, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.286741269999999 ] - # 6 (Sr) - [ 2.715902170625001, 0.166701860000002, 0.000000000000000 ] - [ -0.166701859999998, 2.715902170625000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.143554500000000 ] - # 7 (Sr) - [ 2.767526460625000, 0.064202470000001, 0.000000000000000 ] - [ -0.064202469999999, 2.767526460624999, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.286741269999999 ] - # 8 (Sr) - [ 2.715902170625001, 0.166701860000002, 0.000000000000000 ] - [ -0.166701859999998, 2.715902170625000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.143554500000000 ] - # 9 (Sr) - [ 2.767526460625000, -0.064202470000001, 0.000000000000000 ] - [ 0.064202469999999, 2.767526460624999, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.286741269999999 ] - # 10 (Sr) - [ 2.715902170625001, -0.166701860000002, 0.000000000000000 ] - [ 0.166701859999998, 2.715902170624999, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.143554500000000 ] - # 11 (Ta) - [ 7.717331980624999, 0.395306440000004, 0.000000000000000 ] - [ -0.395306439999996, 7.717331980625000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 5.818306480000000 ] - # 12 (Ta) - [ 6.226602460625000, 0.226171390000002, 0.000000000000000 ] - [ -0.226171389999998, 6.226602460624999, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 5.054902709999999 ] - # 13 (Ta) - [ 6.226602460625000, -0.226171390000002, 0.000000000000000 ] - [ 0.226171389999998, 6.226602460624999, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 5.054902709999999 ] - # 14 (Ta) - [ 6.226602460625000, -0.226171390000002, 0.000000000000000 ] - [ 0.226171389999998, 6.226602460624999, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 5.054902709999999 ] - # 15 (Ta) - [ 6.226602460625000, 0.226171390000002, 0.000000000000000 ] - [ -0.226171389999998, 6.226602460624999, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 5.054902709999999 ] - # 16 (Ta) - [ 7.717331980625000, -0.395306440000005, 0.000000000000000 ] - [ 0.395306439999996, 7.717331980624998, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 5.818306480000000 ] - # 17 (Ta) - [ 7.717331980625000, -0.395306440000005, 0.000000000000000 ] - [ 0.395306439999996, 7.717331980624998, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 5.818306480000000 ] - # 18 (Ta) - [ 7.717331980624999, 0.395306440000004, 0.000000000000000 ] - [ -0.395306439999996, 7.717331980625000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 5.818306480000000 ] - # 19 (O) - [ -1.694197483112529, -0.351204991919790, 0.183567265952713 ] - [ -0.416472351919782, -3.206342008970805, 0.629230731719446 ] - [ 0.351447439344701, 0.840201937489126, -2.147987250000000 ] - # 20 (O) - [ -1.782098019686972, 0.088152187084743, -0.043429730312059 ] - [ 0.190755280418074, -4.048357239063026, 1.534892981287252 ] - [ -0.131143558620432, 1.401947668847384, -2.356942690000000 ] - # 21 (O) - [ -3.710967060149901, 1.048439248657843, 1.598430401396433 ] - [ 1.048439248657820, -2.500333695266766, -0.922854222527102 ] - [ 1.347992537833826, -0.778263854583974, -2.495585630000001 ] - # 22 (O) - [ -3.710967060149901, 1.048439248657843, 1.598430401396433 ] - [ 1.048439248657820, -2.500333695266766, -0.922854222527102 ] - [ 1.347992537833826, -0.778263854583974, -2.495585630000001 ] - # 23 (O) - [ -1.782098019686972, -0.088152187084743, 0.043429730312058 ] - [ -0.190755280418074, -4.048357239063026, 1.534892981287252 ] - [ 0.131143558620432, 1.401947668847384, -2.356942690000000 ] - # 24 (O) - [ -1.694197483112529, 0.351204991919790, -0.183567265952713 ] - [ 0.416472351919782, -3.206342008970803, 0.629230731719446 ] - [ -0.351447439344701, 0.840201937489126, -2.147987250000000 ] - # 25 (O) - [ -2.495891836668819, -0.879330802753323, -0.453146165534560 ] - [ -0.814063442753305, -2.404647655414515, -0.473589281478025 ] - [ -0.551912502502130, -0.724463379312068, -2.147987250000000 ] - # 26 (O) - [ -3.602562910300324, -0.860290614227814, -1.350971179041236 ] - [ -0.962893707561129, -2.227892348449676, -0.729835240913876 ] - [ -1.279694075308411, -0.587400181115702, -2.356942690000000 ] - # 27 (O) - [ -3.361021958137701, -1.102347441312560, -1.307541448729178 ] - [ -0.999744347979204, -2.469433300612298, -0.805057740373375 ] - [ -1.148550516687979, -0.814547487731681, -2.356942690000000 ] - # 28 (O) - [ -3.160719918343651, -0.430224770833531, -0.636713431487273 ] - [ -0.495492130833522, -1.739819573739683, -0.155641450241421 ] - [ -0.903359941846831, -0.115738558177058, -2.147987250000000 ] - # 29 (O) - [ -3.160719918343651, 0.430224770833531, 0.636713431487273 ] - [ 0.495492130833522, -1.739819573739683, -0.155641450241421 ] - [ 0.903359941846831, -0.115738558177058, -2.147987250000000 ] - # 30 (O) - [ -2.495891836668819, 0.879330802753323, 0.453146165534560 ] - [ 0.814063442753305, -2.404647655414515, -0.473589281478025 ] - [ 0.551912502502130, -0.724463379312068, -2.147987250000000 ] - # 31 (O) - [ -3.602562910300325, 0.860290614227815, 1.350971179041236 ] - [ 0.962893707561129, -2.227892348449675, -0.729835240913876 ] - [ 1.279694075308411, -0.587400181115702, -2.356942690000000 ] - # 32 (O) - [ -3.361021958137702, 1.102347441312560, 1.307541448729178 ] - [ 0.999744347979204, -2.469433300612299, -0.805057740373375 ] - [ 1.148550516687979, -0.814547487731681, -2.356942690000000 ] - # 33 (O) - [ -1.895017012825197, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -4.316283742591470, 1.845708445054205 ] - [ -0.000000000000000, 1.556527709167949, -2.495585630000001 ] - # 34 (O) - [ -1.895017012825197, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -4.316283742591470, 1.845708445054205 ] - [ -0.000000000000000, 1.556527709167949, -2.495585630000001 ] - # 35 (O) - [ -3.361021958137702, 1.102347441312560, 1.307541448729178 ] - [ 0.999744347979204, -2.469433300612299, -0.805057740373375 ] - [ 1.148550516687979, -0.814547487731681, -2.356942690000000 ] - # 36 (O) - [ -3.602562910300325, 0.860290614227815, 1.350971179041236 ] - [ 0.962893707561129, -2.227892348449675, -0.729835240913876 ] - [ 1.279694075308411, -0.587400181115702, -2.356942690000000 ] - # 37 (O) - [ -2.495891836668819, 0.879330802753323, 0.453146165534560 ] - [ 0.814063442753305, -2.404647655414515, -0.473589281478025 ] - [ 0.551912502502130, -0.724463379312068, -2.147987250000000 ] - # 38 (O) - [ -3.160719918343651, 0.430224770833531, 0.636713431487273 ] - [ 0.495492130833522, -1.739819573739683, -0.155641450241421 ] - [ 0.903359941846831, -0.115738558177058, -2.147987250000000 ] - # 39 (O) - [ -3.160719918343651, -0.430224770833531, -0.636713431487273 ] - [ -0.495492130833522, -1.739819573739683, -0.155641450241421 ] - [ -0.903359941846831, -0.115738558177058, -2.147987250000000 ] - # 40 (O) - [ -3.361021958137701, -1.102347441312560, -1.307541448729178 ] - [ -0.999744347979204, -2.469433300612298, -0.805057740373375 ] - [ -1.148550516687979, -0.814547487731681, -2.356942690000000 ] - # 41 (O) - [ -3.710967060149902, -1.048439248657843, -1.598430401396433 ] - [ -1.048439248657820, -2.500333695266765, -0.922854222527102 ] - [ -1.347992537833826, -0.778263854583974, -2.495585630000001 ] - # 42 (O) - [ -3.710967060149902, -1.048439248657843, -1.598430401396433 ] - [ -1.048439248657820, -2.500333695266765, -0.922854222527102 ] - [ -1.347992537833826, -0.778263854583974, -2.495585630000001 ] - # 43 (O) - [ -3.602562910300324, -0.860290614227814, -1.350971179041236 ] - [ -0.962893707561129, -2.227892348449676, -0.729835240913876 ] - [ -1.279694075308411, -0.587400181115702, -2.356942690000000 ] - # 44 (O) - [ -2.495891836668819, -0.879330802753323, -0.453146165534560 ] - [ -0.814063442753305, -2.404647655414515, -0.473589281478025 ] - [ -0.551912502502130, -0.724463379312068, -2.147987250000000 ] - # 45 (O) - [ -1.694197483112529, 0.351204991919790, -0.183567265952713 ] - [ 0.416472351919782, -3.206342008970803, 0.629230731719446 ] - [ -0.351447439344701, 0.840201937489126, -2.147987250000000 ] - # 46 (O) - [ -1.782098019686972, -0.088152187084743, 0.043429730312058 ] - [ -0.190755280418074, -4.048357239063026, 1.534892981287252 ] - [ 0.131143558620432, 1.401947668847384, -2.356942690000000 ] - # 47 (O) - [ -1.782098019686972, 0.088152187084743, -0.043429730312059 ] - [ 0.190755280418074, -4.048357239063026, 1.534892981287252 ] - [ -0.131143558620432, 1.401947668847384, -2.356942690000000 ] - # 48 (O) - [ -1.694197483112529, -0.351204991919790, 0.183567265952713 ] - [ -0.416472351919782, -3.206342008970805, 0.629230731719446 ] - [ 0.351447439344701, 0.840201937489126, -2.147987250000000 ] dielectric_constant: - [ 4.829685960000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.829685960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.282177300000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0226769027998830, -0.0179534064470839, -0.0079645010107643 ] - [ -0.0288192413722496, -0.0005821356741553, 0.0083133894883431 ] - [ -0.0134344046083986, -0.0261430423629675, -0.0060048404496645 ] - [ 0.0144157130943622, -0.0091435737326647, -0.0246694603787022 ] - [ -0.0035181664124304, -0.0252445199980021, 0.0158220325863942 ] - [ 0.0112581613152103, -0.0275313366804189, 0.0039088750798824 ] - [ -0.0285916170842352, -0.0029823133953745, -0.0085805150964404 ] - [ -0.0077670814842532, 0.0077736202851135, 0.0279149292114424 ] - [ 0.0227903705114454, -0.0131887182193517, 0.0143755599432364 ] - [ -0.0095156700846378, 0.0116856228269774, -0.0259402822264129 ] - [ -0.0215936400645108, 0.0189622106264259, -0.0086109974406808 ] - [ -0.0051285435521102, 0.0177321874874680, 0.0236488386172216 ] - [ 0.0044535602481398, -0.0294436321223778, 0.0036384513956177 ] - [ -0.0297533344412247, 0.0023977053364098, 0.0029983493372824 ] - [ -0.0027605011959711, 0.0131687778741337, 0.0268134839670038 ] - [ -0.0035972654990432, 0.0009894879142977, -0.0297671059157059 ] - [ -0.0278931835226104, 0.0065216684054165, 0.0089128084341451 ] - [ 0.0185894224154177, -0.0235329780016121, 0.0007951859133586 ] - [ -0.0133433616275397, -0.0075958054808802, 0.0257732116658622 ] - [ 0.0242955049306799, 0.0088059721171714, 0.0152375619846125 ] - [ 0.0181668601376926, 0.0111150914413533, 0.0211286519917355 ] - [ -0.0110823913744042, -0.0206653966431406, 0.0187115467828345 ] - [ -0.0028571715746064, 0.0288869906489879, 0.0075748492947745 ] - [ 0.0065775557505700, -0.0190161248661465, -0.0222513540132565 ] - [ -0.0040137361897598, 0.0067059398030333, 0.0289641207903348 ] - [ 0.0052890300392782, 0.0288683771560616, 0.0062163463239264 ] - [ -0.0008441432936286, 0.0081848912799397, -0.0288495229914706 ] - [ 0.0158555419456405, 0.0132234200939643, -0.0217656369221894 ] - [ 0.0218787289693028, 0.0205260647534429, -0.0000434099672385 ] - [ -0.0295394502866190, -0.0021867048803487, -0.0047580666799259 ] - [ 0.0135037956911760, 0.0028796348900311, -0.0266337230749118 ] - [ -0.0011802367927542, 0.0211420070823126, -0.0212514135446203 ] - [ -0.0138592426819243, 0.0002109077001353, -0.0266059562922582 ] - [ -0.0106355876784722, -0.0256288135975593, 0.0114038672526073 ] - [ -0.0245614667897257, 0.0164418227873750, 0.0051381721035557 ] - [ -0.0182160597485828, 0.0234238170599994, 0.0044158760824716 ] - [ -0.0214266152225876, -0.0017502404123185, 0.0209245506188846 ] - [ 0.0171134098499141, -0.0105684797333102, 0.0222584464739899 ] - [ -0.0172638450543739, -0.0243712510680960, -0.0028287409415490 ] - [ -0.0278691974252915, -0.0028949421882026, 0.0107204078559117 ] - [ 0.0082665486842365, -0.0055803569244227, 0.0282935291090948 ] - [ 0.0221300568900398, 0.0102121497080506, 0.0174920719294189 ] - [ 0.0066571797426039, 0.0248666596134311, 0.0154055573590967 ] - [ -0.0066375144414902, -0.0272019048981336, 0.0107703190273967 ] - [ -0.0193091378338846, 0.0215325288582730, -0.0079691528457977 ] - [ -0.0236849838172106, 0.0177484395706667, -0.0049004524673610 ] - [ 0.0035138139637029, -0.0115556421741060, -0.0274612498872959 ] - [ 0.0101882867559779, -0.0156581046922851, -0.0234738699498699 ] - # 2 - [ -0.0193654860270884, 0.0177910246618095, -0.0144380536228928 ] - [ -0.0198148280809472, -0.0123268148122061, -0.0188526450321455 ] - [ -0.0161630176932983, 0.0176008125340355, -0.0181374821071687 ] - [ 0.0146016616874879, 0.0179926518973647, -0.0190540272295493 ] - [ -0.0110324776348998, 0.0225067813333333, -0.0164842115749875 ] - [ 0.0198078739158023, 0.0060121630115896, -0.0217140974221300 ] - [ 0.0158318027856833, 0.0080493695640130, -0.0241777101930098 ] - [ 0.0294793413103078, 0.0037668701418788, 0.0040962330554546 ] - [ 0.0120691883999056, 0.0060461822145146, 0.0267913861529498 ] - [ 0.0148643392264275, -0.0207865486299916, 0.0157153051327260 ] - [ -0.0068834827650497, -0.0006391124486247, 0.0291926223608171 ] - [ 0.0287944201212898, -0.0084151091450151, 0.0002594377693145 ] - [ 0.0113233135082217, -0.0012306325811626, 0.0277537045211032 ] - [ 0.0282646636925450, -0.0021513128218668, -0.0098224558787403 ] - [ 0.0045474455115107, 0.0022484175108612, 0.0295679785919953 ] - [ -0.0201884227128285, 0.0198128112963068, -0.0099940030470822 ] - [ -0.0143318069540935, -0.0122816503665802, -0.0233186700672161 ] - [ -0.0160851280544711, 0.0162327570725184, 0.0194362098490387 ] - [ 0.0060581439244196, 0.0227091431312772, -0.0186438652224849 ] - [ -0.0081167276403773, 0.0279917533618324, -0.0071119952293487 ] - [ 0.0292574209942883, 0.0025413940906041, -0.0061273675293083 ] - [ -0.0267273687271856, -0.0007117821489761, -0.0136066574548439 ] - [ -0.0114662773914708, 0.0272674694424550, 0.0050009592066549 ] - [ 0.0251127928253918, 0.0163342119054877, 0.0015941009803563 ] - [ 0.0272758012647904, -0.0092215646242585, -0.0084257587933837 ] - [ 0.0115284987089453, 0.0141451780603332, -0.0238119225422752 ] - [ 0.0149606411813330, -0.0144356419675764, -0.0216284871506851 ] - 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# 28 - [ 0.1324013400000000, -0.0230271000000000, 0.1676634200000000 ] - [ -0.0386487400000000, 0.0931186600000000, -0.4013926300000000 ] - [ 0.1680890400000000, -0.0184917000000000, 0.2073154400000000 ] - [ 0.0390130800000000, -0.0234673900000000, -0.1481110700000000 ] - [ -0.0219613000000000, -0.0193674300000000, -0.0869952600000000 ] - [ -0.1528135500000000, 0.1959717300000000, -0.0818401000000000 ] - [ 0.1414309900000000, 0.1105356300000000, 0.0511086400000000 ] - [ -0.0647566000000000, 0.1792232800000000, 0.3625460100000000 ] - [ -0.2079156800000000, -0.0481705500000000, -0.1861253700000000 ] - [ 0.1256076100000000, -0.2092350800000000, 0.1380499000000000 ] - [ -0.1414652400000000, -0.5754935100000000, 1.8682003800000000 ] - [ -0.6623419500000000, -0.1988651200000000, 1.4761890799999999 ] - [ 1.0602256600000002, 0.1677617700000000, -0.1731758500000000 ] - [ 0.5978590100000000, -1.3533525600000000, -0.9436370400000000 ] - [ -0.3421578900000000, 1.3710225300000001, 0.5444705300000000 ] - 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[ 0.0542088100000000, 0.0828903300000000, -0.4475550200000000 ] - [ 0.2110006000000000, 0.9507623200000000, -0.5370639200000000 ] - # 85 - [ 0.0323904800000000, 0.2094523600000000, -0.0217696600000000 ] - [ -0.0393511700000000, 0.1345710800000000, 0.2565777900000000 ] - [ 0.1449636900000000, -0.1137482700000000, 0.2574140700000000 ] - [ -0.1210147200000000, -0.0169695500000000, -0.0341812200000000 ] - [ 0.1052756500000000, 0.2402785800000000, -0.2125802100000000 ] - [ -0.0785147700000000, -0.0885427200000000, 0.2041921600000000 ] - [ -0.0577033800000000, -0.1805346500000000, -0.0586286800000000 ] - [ 0.1460568400000000, -0.1318292400000000, 0.0495609900000000 ] - [ -0.0982555800000000, -0.0593496700000000, 0.2922055200000000 ] - [ 0.0487248800000000, 0.2426722200000000, -0.3050483600000000 ] - [ -0.5065450500000001, 0.8770868400000000, -0.0056509800000000 ] - [ 0.3169182000000000, -0.9137959900000000, 0.3547067600000000 ] - [ 1.2106195300000000, 0.2623737600000000, 0.3000811000000000 ] - 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# 93 - [ -0.0887778100000000, -0.1199486600000000, 0.0939555400000000 ] - [ 0.1746048100000000, -0.2146842700000000, 0.0369437500000000 ] - [ 0.0022411700000000, 0.1102450000000000, 0.0161115100000000 ] - [ -0.0137977500000000, -0.0689068500000000, 0.2331204800000000 ] - [ 0.2576077400000000, -0.0710742300000000, 0.0790513600000000 ] - [ 0.0118933600000000, -0.0383643800000000, -0.2751580600000000 ] - [ -0.1542106300000000, 0.2096619400000000, -0.0372726100000000 ] - [ 0.0784041500000000, -0.1629884500000000, -0.2240899600000000 ] - [ -0.0586522400000000, 0.0784627700000000, 0.0154649100000000 ] - [ -0.2822785100000000, 0.0485140500000000, 0.0094624500000000 ] - [ 0.0552877100000000, -0.6460477600000000, -0.6162611800000000 ] - [ -0.9106644000000000, -1.3943018400000000, 0.3121818500000000 ] - [ -1.1681936600000000, 1.4994270900000000, -0.4952816800000000 ] - [ -0.0930170300000000, 0.9855676300000000, -0.9061991700000001 ] - [ 1.2804059400000001, 0.1364191500000000, 0.3979902700000000 ] - 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