# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2d977f08-8642-4a81-a813-87ac4c74bcd8/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 [Ab-initio phonon calculation for NaAlSiO4 / P2_13 (198) / materials id 8351](https://mdr.nims.go.jp/datasets/4e923643-0839-4438-b5c8-8d3b1091e41c) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.366995220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.366995220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.366995220000000 ] # c points: - symbol: O # 1 coordinates: [ 0.871563000000000, 0.333976390000000, 0.527633540000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.371563000000000, 0.166023610000000, 0.472366460000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.128437000000000, 0.833976390000000, 0.972366460000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.166023610000000, 0.472366460000000, 0.371563000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.972366460000000, 0.128437000000000, 0.833976390000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.472366460000000, 0.371563000000000, 0.166023610000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.333976390000000, 0.527633540000000, 0.871563000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.527633540000000, 0.871563000000000, 0.333976390000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.833976390000000, 0.972366460000000, 0.128437000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.666023610000000, 0.027633540000000, 0.628437000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.027633540000000, 0.628437000000000, 0.666023610000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.628437000000000, 0.666023610000000, 0.027633540000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.148642070000000, 0.148642070000000, 0.148642070000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.351357930000000, 0.851357930000000, 0.648642070000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.648642070000000, 0.351357930000000, 0.851357930000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.851357930000000, 0.648642070000000, 0.351357930000000 ] mass: 15.999400 - symbol: Na # 17 coordinates: [ 0.227893590000000, 0.272106410000000, 0.727893590000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.272106410000000, 0.727893590000000, 0.227893590000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.727893590000000, 0.227893590000000, 0.272106410000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.772106410000000, 0.772106410000000, 0.772106410000000 ] mass: 22.989769 - symbol: Al # 21 coordinates: [ 0.715848370000000, 0.784151630000000, 0.215848370000000 ] mass: 26.981539 - symbol: Al # 22 coordinates: [ 0.784151630000000, 0.215848370000000, 0.715848370000000 ] mass: 26.981539 - symbol: Al # 23 coordinates: [ 0.215848370000000, 0.715848370000000, 0.784151630000000 ] mass: 26.981539 - symbol: Al # 24 coordinates: [ 0.284151630000000, 0.284151630000000, 0.284151630000000 ] mass: 26.981539 - symbol: Si # 25 coordinates: [ 0.977553220000000, 0.522446780000000, 0.477553220000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.522446780000000, 0.477553220000000, 0.977553220000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.477553220000000, 0.977553220000000, 0.522446780000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.022446780000000, 0.022446780000000, 0.022446780000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.135740552306209, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.135740552306209, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.135740552306209 ] # c*unit_cell: lattice: - [ 7.366995220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.366995220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.366995220000000 ] # c points: - symbol: O # 1 coordinates: [ 0.871563000000000, 0.333976390000000, 0.527633540000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.371563000000000, 0.166023610000000, 0.472366460000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.128437000000000, 0.833976390000000, 0.972366460000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.166023610000000, 0.472366460000000, 0.371563000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.972366460000000, 0.128437000000000, 0.833976390000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.472366460000000, 0.371563000000000, 0.166023610000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.333976390000000, 0.527633540000000, 0.871563000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.527633540000000, 0.871563000000000, 0.333976390000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.833976390000000, 0.972366460000000, 0.128437000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.666023610000000, 0.027633540000000, 0.628437000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.027633540000000, 0.628437000000000, 0.666023610000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.628437000000000, 0.666023610000000, 0.027633540000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.148642070000000, 0.148642070000000, 0.148642070000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.351357930000000, 0.851357930000000, 0.648642070000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.648642070000000, 0.351357930000000, 0.851357930000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.851357930000000, 0.648642070000000, 0.351357930000000 ] mass: 15.999400 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.227893590000000, 0.272106410000000, 0.727893590000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.272106410000000, 0.727893590000000, 0.227893590000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.727893590000000, 0.227893590000000, 0.272106410000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.772106410000000, 0.772106410000000, 0.772106410000000 ] mass: 22.989769 reduced_to: 20 - symbol: Al # 21 coordinates: [ 0.715848370000000, 0.784151630000000, 0.215848370000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.784151630000000, 0.215848370000000, 0.715848370000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 23 coordinates: [ 0.215848370000000, 0.715848370000000, 0.784151630000000 ] mass: 26.981539 reduced_to: 23 - symbol: Al # 24 coordinates: [ 0.284151630000000, 0.284151630000000, 0.284151630000000 ] mass: 26.981539 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.977553220000000, 0.522446780000000, 0.477553220000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.522446780000000, 0.477553220000000, 0.977553220000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.477553220000000, 0.977553220000000, 0.522446780000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.022446780000000, 0.022446780000000, 0.022446780000000 ] mass: 28.085500 reduced_to: 28supercell: lattice: - [ 7.366995220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.366995220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.366995220000000 ] # c points: - symbol: O # 1 coordinates: [ 0.871563000000000, 0.333976390000000, 0.527633540000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.371563000000000, 0.166023610000000, 0.472366460000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.128437000000000, 0.833976390000000, 0.972366460000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.166023610000000, 0.472366460000000, 0.371563000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.972366460000000, 0.128437000000000, 0.833976390000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.472366460000000, 0.371563000000000, 0.166023610000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.333976390000000, 0.527633540000000, 0.871563000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.527633540000000, 0.871563000000000, 0.333976390000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.833976390000000, 0.972366460000000, 0.128437000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.666023610000000, 0.027633540000000, 0.628437000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.027633540000000, 0.628437000000000, 0.666023610000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.628437000000000, 0.666023610000000, 0.027633540000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.148642070000000, 0.148642070000000, 0.148642070000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.351357930000000, 0.851357930000000, 0.648642070000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.648642070000000, 0.351357930000000, 0.851357930000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.851357930000000, 0.648642070000000, 0.351357930000000 ] mass: 15.999400 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.227893590000000, 0.272106410000000, 0.727893590000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.272106410000000, 0.727893590000000, 0.227893590000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.727893590000000, 0.227893590000000, 0.272106410000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.772106410000000, 0.772106410000000, 0.772106410000000 ] mass: 22.989769 reduced_to: 20 - symbol: Al # 21 coordinates: [ 0.715848370000000, 0.784151630000000, 0.215848370000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.784151630000000, 0.215848370000000, 0.715848370000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 23 coordinates: [ 0.215848370000000, 0.715848370000000, 0.784151630000000 ] mass: 26.981539 reduced_to: 23 - symbol: Al # 24 coordinates: [ 0.284151630000000, 0.284151630000000, 0.284151630000000 ] mass: 26.981539 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.977553220000000, 0.522446780000000, 0.477553220000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.522446780000000, 0.477553220000000, 0.977553220000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.477553220000000, 0.977553220000000, 0.522446780000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.022446780000000, 0.022446780000000, 0.022446780000000 ] mass: 28.085500 reduced_to: 28born_effective_charge:- # 1 (O) - [ -1.498833240000000, -0.573229210000000, 0.281233510000000 ] - [ -0.491813540000000, -1.898015740000000, 0.425034560000000 ] - [ 0.279422020000000, 0.456518960000000, -1.588474410000000 ]- # 2 (O) - [ -1.498833240000000, 0.573229210000000, -0.281233510000000 ] - [ 0.491813540000000, -1.898015740000000, 0.425034560000000 ] - [ -0.279422020000000, 0.456518960000000, -1.588474410000000 ]- # 3 (O) - [ -1.498833240000000, 0.573229210000000, 0.281233510000000 ] - [ 0.491813540000000, -1.898015740000000, -0.425034560000000 ] - [ 0.279422020000000, -0.456518960000000, -1.588474410000000 ]- # 4 (O) - [ -1.898015740000000, 0.425034560000000, 0.491813540000000 ] - [ 0.456518960000000, -1.588474410000000, -0.279422020000000 ] - [ 0.573229210000000, -0.281233510000000, -1.498833240000000 ]- # 5 (O) - [ -1.588474410000000, 0.279422020000000, -0.456518960000000 ] - [ 0.281233510000000, -1.498833240000000, 0.573229210000000 ] - [ -0.425034560000000, 0.491813540000000, -1.898015740000000 ]- # 6 (O) - [ -1.588474410000000, -0.279422020000000, 0.456518960000000 ] - [ -0.281233510000000, -1.498833240000000, 0.573229210000000 ] - [ 0.425034560000000, 0.491813540000000, -1.898015740000000 ]- # 7 (O) - [ -1.898015740000000, 0.425034560000000, -0.491813540000000 ] - [ 0.456518960000000, -1.588474410000000, 0.279422020000000 ] - [ -0.573229210000000, 0.281233510000000, -1.498833240000000 ]- # 8 (O) - [ -1.588474410000000, 0.279422020000000, 0.456518960000000 ] - [ 0.281233510000000, -1.498833240000000, -0.573229210000000 ] - [ 0.425034560000000, -0.491813540000000, -1.898015740000000 ]- # 9 (O) - [ -1.898015740000000, -0.425034560000000, 0.491813540000000 ] - [ -0.456518960000000, -1.588474410000000, 0.279422020000000 ] - [ 0.573229210000000, 0.281233510000000, -1.498833240000000 ]- # 10 (O) - [ -1.898015740000000, -0.425034560000000, -0.491813540000000 ] - [ -0.456518960000000, -1.588474410000000, -0.279422020000000 ] - [ -0.573229210000000, -0.281233510000000, -1.498833240000000 ]- # 11 (O) - [ -1.588474410000000, -0.279422020000000, -0.456518960000000 ] - [ -0.281233510000000, -1.498833240000000, -0.573229210000000 ] - [ -0.425034560000000, -0.491813540000000, -1.898015740000000 ]- # 12 (O) - [ -1.498833240000000, -0.573229210000000, -0.281233510000000 ] - [ -0.491813540000000, -1.898015740000000, -0.425034560000000 ] - [ -0.279422020000000, -0.456518960000000, -1.588474410000000 ]- # 13 (O) - [ -1.697034330000000, -0.548567070000000, -0.604190730000000 ] - [ -0.604190730000000, -1.697034330000000, -0.548567070000000 ] - [ -0.548567070000000, -0.604190730000000, -1.697034330000000 ]- # 14 (O) - [ -1.697034330000000, -0.548567070000000, 0.604190730000000 ] - [ -0.604190730000000, -1.697034330000000, 0.548567070000000 ] - [ 0.548567070000000, 0.604190730000000, -1.697034330000000 ]- # 15 (O) - [ -1.697034330000000, 0.548567070000000, 0.604190730000000 ] - [ 0.604190730000000, -1.697034330000000, -0.548567070000000 ] - [ 0.548567070000000, -0.604190730000000, -1.697034330000000 ]- # 16 (O) - [ -1.697034330000000, 0.548567070000000, -0.604190730000000 ] - [ 0.604190730000000, -1.697034330000000, 0.548567070000000 ] - [ -0.548567070000000, 0.604190730000000, -1.697034330000000 ]- # 17 (Na) - [ 1.076767630000000, 0.009163740000000, 0.000360120000000 ] - [ -0.000360120000000, 1.076767630000000, 0.009163740000000 ] - [ -0.009163740000000, -0.000360120000000, 1.076767630000000 ]- # 18 (Na) - [ 1.076767630000000, 0.009163740000000, -0.000360120000000 ] - [ -0.000360120000000, 1.076767630000000, -0.009163740000000 ] - [ 0.009163740000000, 0.000360120000000, 1.076767630000000 ]- # 19 (Na) - [ 1.076767630000000, -0.009163740000000, -0.000360120000000 ] - [ 0.000360120000000, 1.076767630000000, 0.009163740000000 ] - [ 0.009163740000000, -0.000360120000000, 1.076767630000000 ]- # 20 (Na) - [ 1.076767630000000, -0.009163740000000, 0.000360120000000 ] - [ 0.000360120000000, 1.076767630000000, -0.009163740000000 ] - [ -0.009163740000000, 0.000360120000000, 1.076767630000000 ]- # 21 (Al) - [ 2.662950150000000, 0.114846140000000, 0.102876530000000 ] - [ -0.102876530000000, 2.662950150000000, 0.114846140000000 ] - [ -0.114846140000000, -0.102876530000000, 2.662950150000000 ]- # 22 (Al) - [ 2.662950150000000, 0.114846140000000, -0.102876530000000 ] - [ -0.102876530000000, 2.662950150000000, -0.114846140000000 ] - [ 0.114846140000000, 0.102876530000000, 2.662950150000000 ]- # 23 (Al) - [ 2.662950150000000, -0.114846140000000, -0.102876530000000 ] - [ 0.102876530000000, 2.662950150000000, 0.114846140000000 ] - [ 0.114846140000000, -0.102876530000000, 2.662950150000000 ]- # 24 (Al) - [ 2.662950150000000, -0.114846140000000, 0.102876530000000 ] - [ 0.102876530000000, 2.662950150000000, -0.114846140000000 ] - [ -0.114846140000000, 0.102876530000000, 2.662950150000000 ]- # 25 (Si) - [ 2.942639930000000, 0.021119740000000, 0.230705420000000 ] - [ -0.230705420000000, 2.942639930000000, 0.021119740000000 ] - [ -0.021119740000000, -0.230705420000000, 2.942639930000000 ]- # 26 (Si) - [ 2.942639930000000, 0.021119740000000, -0.230705420000000 ] - [ -0.230705420000000, 2.942639930000000, -0.021119740000000 ] - [ 0.021119740000000, 0.230705420000000, 2.942639930000000 ]- # 27 (Si) - [ 2.942639930000000, -0.021119740000000, -0.230705420000000 ] - [ 0.230705420000000, 2.942639930000000, 0.021119740000000 ] - [ 0.021119740000000, -0.230705420000000, 2.942639930000000 ]- # 28 (Si) - [ 2.942639930000000, -0.021119740000000, 0.230705420000000 ] - [ 0.230705420000000, 2.942639930000000, -0.021119740000000 ] - [ -0.021119740000000, 0.230705420000000, 2.942639930000000 ]dielectric_constant: - [ 2.323117590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.323117590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.323117590000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1365091200000000, -0.1474084500000000, 0.0741034900000000 ] - [ 0.0060494500000000, -0.0019673600000000, 0.0008695900000000 ] - [ 0.0000814900000000, 0.0009002100000000, 0.0004072800000000 ] - [ 0.0211743700000000, 0.0126985600000000, -0.0161114900000000 ] - [ -0.0044376100000000, -0.0023010400000000, 0.0031792500000000 ] - [ 0.0052516500000000, -0.0011421900000000, -0.0025233000000000 ] - [ 0.0042246600000000, -0.0009297200000000, 0.0009862500000000 ] - [ 0.0018073000000000, 0.0009821900000000, 0.0012649900000000 ] - [ -0.0019433900000000, -0.0004428400000000, 0.0011424000000000 ] - [ 0.0071594100000000, 0.0130511600000000, -0.0023019400000000 ] - [ 0.0024959000000000, 0.0160128500000000, 0.0063453400000000 ] - [ 0.0002498400000000, -0.0015424500000000, -0.0005508400000000 ] - [ -0.0001252500000000, -0.0020155800000000, -0.0019481900000000 ] - [ 0.0047397000000000, 0.0024526100000000, -0.0007499200000000 ] - [ 0.0062940400000000, -0.0027581400000000, -0.0130399300000000 ] - [ -0.0082278600000000, -0.0022954800000000, 0.0017357000000000 ] - [ -0.0049848100000000, 0.0016374200000000, -0.0032595400000000 ] - [ -0.0009501400000000, -0.0017214100000000, 0.0005508200000000 ] - [ 0.0052305000000000, 0.0016902800000000, 0.0044902100000000 ] - [ 0.0023718100000000, 0.0002712800000000, 0.0007171200000000 ] - 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