# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c779fe4b-2cc3-43bb-b103-8112384d8101/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 Na17Al5O16 / Cm (8) / materials id 559916](https://mdr.nims.go.jp/datasets/c2a7dfb3-fa7a-40dc-ad44-5af6baf49543) ## 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: "Cm" number: 8 Hall_symbol: "C -2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.982384115000000, -16.487524170000000, -0.000314270000000 ] # a - [ 2.982384115000000, 16.487524170000000, -0.000314270000000 ] # b - [ -2.960192470000000, 0.000000000000000, 5.189853640000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.212756320000000, 0.671599340000000, 0.052052260000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.090168390000000, 0.912354870000000, 0.192480520000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.671599340000000, 0.212756320000000, 0.052052260000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.329707270000000, 0.605126710000000, 0.053155070000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.583185950000000, 0.491778070000000, 0.612727150000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.912354870000000, 0.090168390000000, 0.192480520000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.820553580000000, 0.173948440000000, 0.465027960000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.401201830000000, 0.674690550000000, 0.583859420000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.674690550000000, 0.401201830000000, 0.583859420000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.513386480000000, 0.421444560000000, 0.078362550000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.173948440000000, 0.820553580000000, 0.465027960000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.778209960000000, 0.329311520000000, 0.626018570000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.605126710000000, 0.329707270000000, 0.053155070000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.421444560000000, 0.513386480000000, 0.078362550000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.491778070000000, 0.583185950000000, 0.612727150000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.329311520000000, 0.778209960000000, 0.626018570000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.001721920000000, 0.001721920000000, 0.488604760000000 ] mass: 22.989769 - symbol: Al # 18 coordinates: [ 0.823092080000000, 0.183749380000000, 0.992853410000000 ] mass: 26.981539 - symbol: Al # 19 coordinates: [ 0.183749380000000, 0.823092080000000, 0.992853410000000 ] mass: 26.981539 - symbol: Al # 20 coordinates: [ 0.912914050000000, 0.093264470000000, 0.674049460000000 ] mass: 26.981539 - symbol: Al # 21 coordinates: [ 0.093264470000000, 0.912914050000000, 0.674049460000000 ] mass: 26.981539 - symbol: Al # 22 coordinates: [ 0.002535110000000, 0.002535110000000, 0.004655610000000 ] mass: 26.981539 - symbol: O # 23 coordinates: [ 0.715801130000000, 0.715801130000000, 0.018481710000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.778929590000000, 0.212166250000000, 0.770356600000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.132009090000000, 0.872462290000000, 0.875902630000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.959592110000000, 0.046261570000000, 0.825755710000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.811056250000000, 0.625077070000000, 0.374737240000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.046261570000000, 0.959592110000000, 0.825755710000000 ] mass: 15.999400 - 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[ 0.167661184670206, -0.030325960092285, 0.095630707684470 ] # a* - [ 0.167661184670206, 0.030325960092285, 0.095630707684470 ] # b* - [ 0.000020305343527, 0.000000000000000, 0.192695242890319 ] # c*unit_cell: lattice: - [ 5.964768230000000, 0.000000000000000, -0.000628540000000 ] # a - [ 0.000000000000000, 32.975048340000001, 0.000000000000000 ] # b - [ -2.960192470000000, 0.000000000000000, 5.189853640000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.442177830000000, 0.229421510000000, 0.052052260000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.501261630000000, 0.411093240000000, 0.192480520000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.942177830000000, 0.270578490000000, 0.052052260000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.467416990000000, 0.137709720000000, 0.053155070000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.037482010000000, 0.454296060000000, 0.612727150000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.001261630000000, 0.088906760000000, 0.192480520000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.997251010000000, 0.176697430000000, 0.465027960000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.537946190000000, 0.136744360000000, 0.583859420000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.037946190000000, 0.363255640000000, 0.583859420000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.967415520000000, 0.454029040000000, 0.078362550000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.497251010000000, 0.323302570000000, 0.465027960000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.053760740000000, 0.275550780000000, 0.626018570000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.967416990000000, 0.362290280000000, 0.053155070000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.467415520000000, 0.045970960000000, 0.078362550000000 ] mass: 22.989769 reduced_to: 14 - 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symbol: Na # 33 coordinates: [ 0.053760740000000, 0.724449220000000, 0.626018570000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 34 coordinates: [ 0.501721920000000, 0.500000000000000, 0.488604760000000 ] mass: 22.989769 reduced_to: 17 - symbol: Al # 35 coordinates: [ 0.003420730000000, 0.180328650000000, 0.992853410000000 ] mass: 26.981539 reduced_to: 35 - symbol: Al # 36 coordinates: [ 0.503420730000000, 0.319671350000000, 0.992853410000000 ] mass: 26.981539 reduced_to: 36 - symbol: Al # 37 coordinates: [ 0.003089260000000, 0.090175210000000, 0.674049460000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 38 coordinates: [ 0.503089260000000, 0.409824790000000, 0.674049460000000 ] mass: 26.981539 reduced_to: 38 - symbol: Al # 39 coordinates: [ 0.002535110000000, 0.000000000000000, 0.004655610000000 ] mass: 26.981539 reduced_to: 39 - symbol: Al # 40 coordinates: [ 0.503420730000000, 0.680328650000000, 0.992853410000000 ] mass: 26.981539 reduced_to: 35 - symbol: Al # 41 coordinates: [ 0.003420730000000, 0.819671350000000, 0.992853410000000 ] mass: 26.981539 reduced_to: 36 - 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symbol: O # 69 coordinates: [ 0.221189200000000, 0.685523260000000, 0.016970240000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 70 coordinates: [ 0.791235350000000, 0.685720810000000, 0.291101980000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 71 coordinates: [ 0.218066660000000, 0.592989590000000, 0.374737240000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 72 coordinates: [ 0.788120410000000, 0.593103810000000, 0.657790610000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 73 coordinates: [ 0.995547920000000, 0.783381670000000, 0.770356600000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 74 coordinates: [ 0.288120410000000, 0.906896190000000, 0.657790610000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 75 coordinates: [ 0.502235690000000, 0.629773400000000, 0.875902630000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 76 coordinates: [ 0.721189200000000, 0.814476740000000, 0.016970240000000 ] mass: 15.999400 reduced_to: 60supercell: lattice: - [ 5.964768230000000, 0.000000000000000, -0.000628540000000 ] # a - [ 0.000000000000000, 32.975048340000001, 0.000000000000000 ] # b - [ -2.960192470000000, 0.000000000000000, 5.189853640000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.442177830000000, 0.229421510000000, 0.052052260000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.501261630000000, 0.411093240000000, 0.192480520000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.942177830000000, 0.270578490000000, 0.052052260000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.467416990000000, 0.137709720000000, 0.053155070000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.037482010000000, 0.454296060000000, 0.612727150000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.001261630000000, 0.088906760000000, 0.192480520000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.997251010000000, 0.176697430000000, 0.465027960000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.537946190000000, 0.136744360000000, 0.583859420000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.037946190000000, 0.363255640000000, 0.583859420000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.967415520000000, 0.454029040000000, 0.078362550000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.497251010000000, 0.323302570000000, 0.465027960000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.053760740000000, 0.275550780000000, 0.626018570000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.967416990000000, 0.362290280000000, 0.053155070000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.467415520000000, 0.045970960000000, 0.078362550000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.537482010000000, 0.045703940000000, 0.612727150000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.553760740000000, 0.224449220000000, 0.626018570000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.001721920000000, 0.000000000000000, 0.488604760000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.942177830000000, 0.729421510000000, 0.052052260000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.001261630000000, 0.911093240000000, 0.192480520000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 20 coordinates: [ 0.442177830000000, 0.770578490000000, 0.052052260000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 21 coordinates: [ 0.967416990000000, 0.637709720000000, 0.053155070000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 22 coordinates: [ 0.537482010000000, 0.954296060000000, 0.612727150000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 23 coordinates: [ 0.501261630000000, 0.588906760000000, 0.192480520000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 24 coordinates: [ 0.497251010000000, 0.676697430000000, 0.465027960000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 25 coordinates: [ 0.037946190000000, 0.636744360000000, 0.583859420000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 26 coordinates: [ 0.537946190000000, 0.863255640000000, 0.583859420000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 27 coordinates: [ 0.467415520000000, 0.954029040000000, 0.078362550000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 28 coordinates: [ 0.997251010000000, 0.823302570000000, 0.465027960000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 29 coordinates: [ 0.553760740000000, 0.775550780000000, 0.626018570000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 30 coordinates: [ 0.467416990000000, 0.862290280000000, 0.053155070000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 31 coordinates: [ 0.967415520000000, 0.545970960000000, 0.078362550000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 32 coordinates: [ 0.037482010000000, 0.545703940000000, 0.612727150000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 33 coordinates: [ 0.053760740000000, 0.724449220000000, 0.626018570000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 34 coordinates: [ 0.501721920000000, 0.500000000000000, 0.488604760000000 ] mass: 22.989769 reduced_to: 17 - symbol: Al # 35 coordinates: [ 0.003420730000000, 0.180328650000000, 0.992853410000000 ] mass: 26.981539 reduced_to: 35 - symbol: Al # 36 coordinates: [ 0.503420730000000, 0.319671350000000, 0.992853410000000 ] mass: 26.981539 reduced_to: 36 - symbol: Al # 37 coordinates: [ 0.003089260000000, 0.090175210000000, 0.674049460000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 38 coordinates: [ 0.503089260000000, 0.409824790000000, 0.674049460000000 ] mass: 26.981539 reduced_to: 38 - symbol: Al # 39 coordinates: [ 0.002535110000000, 0.000000000000000, 0.004655610000000 ] mass: 26.981539 reduced_to: 39 - symbol: Al # 40 coordinates: [ 0.503420730000000, 0.680328650000000, 0.992853410000000 ] mass: 26.981539 reduced_to: 35 - symbol: Al # 41 coordinates: [ 0.003420730000000, 0.819671350000000, 0.992853410000000 ] mass: 26.981539 reduced_to: 36 - symbol: Al # 42 coordinates: [ 0.503089260000000, 0.590175210000000, 0.674049460000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 43 coordinates: [ 0.003089260000000, 0.909824790000000, 0.674049460000000 ] mass: 26.981539 reduced_to: 38 - symbol: Al # 44 coordinates: [ 0.502535110000000, 0.500000000000000, 0.004655610000000 ] mass: 26.981539 reduced_to: 39 - 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