# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6c98b82d-39b7-4c83-b72b-82c256e89af4/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 BaNa2Ti2(Si2O7)2 / Ima2 (46) / materials id 561352](https://mdr.nims.go.jp/datasets/8961e822-eae8-4cf3-880e-e47b9e45cac2) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Ima2" number: 46 Hall_symbol: "I 2 -2a"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Ti # 9 coordinates: [ 0.824920480000000, 0.542291450000000, 0.782629030000000 ] mass: 47.867000 - symbol: Ti # 10 coordinates: [ 0.759662420000000, 0.042291450000000, 0.217370970000000 ] mass: 47.867000 - symbol: Si # 11 coordinates: [ 0.358968920000000, 0.243140810000000, 0.174293670000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.672201950000000, 0.345779570000000, 0.384756500000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.961023070000000, 0.287445450000000, 0.615243500000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.358968920000000, 0.684675250000000, 0.615828110000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.961023070000000, 0.845779570000000, 0.173577620000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.068847140000000, 0.184675250000000, 0.825706330000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.672201950000000, 0.787445450000000, 0.826422380000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.068847140000000, 0.743140810000000, 0.384171890000000 ] mass: 28.085500 - symbol: O # 19 coordinates: [ 0.365868610000000, 0.683512310000000, 0.447413140000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.967871860000000, 0.254498330000000, 0.213373530000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.365868610000000, 0.418455470000000, 0.182356300000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.236099170000000, 0.183512310000000, 0.817643700000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.797362760000000, 0.114137620000000, 0.444353980000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.669783640000000, 0.353008780000000, 0.555646020000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.513801240000000, 0.354017900000000, 0.341645220000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.555560940000000, 0.258303720000000, 0.797257220000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.874070710000000, 0.549351250000000, 0.392933740000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.896041360000000, 0.376069900000000, 0.758998820000000 ] mass: 15.999400 - 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symbol: O # 39 coordinates: [ 0.236099170000000, 0.918455470000000, 0.552586860000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.041124800000000, 0.754498330000000, 0.786626470000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.412431020000000, 0.151197360000000, 0.021297500000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.896041360000000, 0.637042540000000, 0.019971460000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.669783640000000, 0.614137620000000, 0.816774860000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.012372680000000, 0.172156020000000, 0.658354780000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.513801240000000, 0.672156020000000, 0.659783340000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.461046500000000, 0.758303720000000, 0.202742780000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.071907916637581, 0.123148547939647 ] # a* - [ 0.095839304689065, 0.000000000000000, 0.123148547939647 ] # b* - 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symbol: Na # 7 coordinates: [ 0.750000000000000, 0.651073880000000, 0.028124020000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.020813750000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.520813750000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 10 coordinates: [ 0.750000000000000, 0.848926120000000, 0.528124020000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 11 coordinates: [ 0.250000000000000, 0.151073880000000, 0.528124020000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.520813750000000 ] mass: 22.989769 reduced_to: 8 - symbol: Ti # 13 coordinates: [ 0.750000000000000, 0.466029170000000, 0.796405340000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 14 coordinates: [ 0.250000000000000, 0.533970830000000, 0.796405340000000 ] mass: 47.867000 reduced_to: 14 - symbol: Ti # 15 coordinates: [ 0.250000000000000, 0.532629030000000, 0.292291450000000 ] mass: 47.867000 reduced_to: 15 - 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symbol: O # 79 coordinates: [ 0.119968080000000, 0.858734420000000, 0.271165440000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 80 coordinates: [ 0.880031920000000, 0.358734420000000, 0.771165440000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 81 coordinates: [ 0.090930940000000, 0.249285720000000, 0.763086960000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 82 coordinates: [ 0.965892860000000, 0.641173400000000, 0.515244110000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 83 coordinates: [ 0.965892860000000, 0.858826600000000, 0.015244110000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 84 coordinates: [ 0.119968080000000, 0.641265580000000, 0.771165440000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 85 coordinates: [ 0.617471580000000, 0.935115280000000, 0.300983890000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 86 coordinates: [ 0.750000000000000, 0.036626470000000, 0.004498330000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 87 coordinates: [ 0.880031920000000, 0.141265580000000, 0.271165440000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 88 coordinates: [ 0.880486320000000, 0.139485140000000, 0.756556220000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 89 coordinates: [ 0.880564420000000, 0.936210440000000, 0.733573200000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 90 coordinates: [ 0.909069060000000, 0.749285720000000, 0.263086960000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 91 coordinates: [ 0.909069060000000, 0.750714280000000, 0.763086960000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 92 coordinates: [ 0.250000000000000, 0.952742780000000, 0.508303720000000 ] mass: 15.999400 reduced_to: 64supercell: lattice: - [ 10.434132460000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.906674629999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.120274390000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.750000000000000, 0.250207690000000, 0.022402720000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.250000000000000, 0.749792310000000, 0.022402720000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.250000000000000, 0.750207690000000, 0.522402720000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.750000000000000, 0.249792310000000, 0.522402720000000 ] mass: 137.327000 reduced_to: 2 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.020813750000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.250000000000000, 0.348926120000000, 0.028124020000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.750000000000000, 0.651073880000000, 0.028124020000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.020813750000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.520813750000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 10 coordinates: [ 0.750000000000000, 0.848926120000000, 0.528124020000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 11 coordinates: [ 0.250000000000000, 0.151073880000000, 0.528124020000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.520813750000000 ] mass: 22.989769 reduced_to: 8 - symbol: Ti # 13 coordinates: [ 0.750000000000000, 0.466029170000000, 0.796405340000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 14 coordinates: [ 0.250000000000000, 0.533970830000000, 0.796405340000000 ] mass: 47.867000 reduced_to: 14 - symbol: Ti # 15 coordinates: [ 0.250000000000000, 0.532629030000000, 0.292291450000000 ] mass: 47.867000 reduced_to: 15 - symbol: Ti # 16 coordinates: [ 0.750000000000000, 0.467370970000000, 0.292291450000000 ] mass: 47.867000 reduced_to: 16 - symbol: Ti # 17 coordinates: [ 0.250000000000000, 0.966029170000000, 0.296405340000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 18 coordinates: [ 0.750000000000000, 0.033970830000000, 0.296405340000000 ] mass: 47.867000 reduced_to: 14 - symbol: Ti # 19 coordinates: [ 0.750000000000000, 0.032629030000000, 0.792291450000000 ] mass: 47.867000 reduced_to: 15 - symbol: Ti # 20 coordinates: [ 0.250000000000000, 0.967370970000000, 0.792291450000000 ] mass: 47.867000 reduced_to: 16 - 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