# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c472b408-d37c-418b-a475-6a0d89d196d0/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 Al11TlO17 / Ama2 (40) / materials id 758571](https://mdr.nims.go.jp/datasets/52dc539d-7982-4c5a-bdf4-7fa76fac9b7d) ## 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: "Ama2" number: 40 Hall_symbol: "A 2 -2a"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 22.894745740000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.861905995000000, 2.807056550000000 ] # b - [ 0.000000000000000, -4.861905995000000, 2.807056550000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.605245250000000, 0.167885230000000, 0.335031010000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.894754750000000, 0.167885230000000, 0.335031010000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.324916300000000, 0.334027490000000, 0.667392670000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.475083950000000, 0.334039990000000, 0.667378010000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.175083700000000, 0.334027490000000, 0.667392670000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.000707570000000, 0.000707570000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.000707570000000, 0.000707570000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.024916050000000, 0.334039990000000, 0.667378010000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.894754030000000, 0.167883770000000, 0.833530350000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.605245970000000, 0.167883770000000, 0.833530350000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.894753420000000, 0.666384600000000, 0.833529860000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.605246580000000, 0.666384600000000, 0.833529860000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.105245250000000, 0.335031010000000, 0.167885230000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.394754750000000, 0.335031010000000, 0.167885230000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.105245970000000, 0.833530350000000, 0.167883770000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.824916300000000, 0.667392670000000, 0.334027490000000 ] mass: 26.981539 - symbol: Al # 17 coordinates: [ 0.675083700000000, 0.667392670000000, 0.334027490000000 ] mass: 26.981539 - symbol: Al # 18 coordinates: [ 0.524916050000000, 0.667378010000000, 0.334039990000000 ] mass: 26.981539 - symbol: Al # 19 coordinates: [ 0.975083950000000, 0.667378010000000, 0.334039990000000 ] mass: 26.981539 - symbol: Al # 20 coordinates: [ 0.394754030000000, 0.833530350000000, 0.167883770000000 ] mass: 26.981539 - symbol: Al # 21 coordinates: [ 0.394753420000000, 0.833529860000000, 0.666384600000000 ] mass: 26.981539 - symbol: Al # 22 coordinates: [ 0.105246580000000, 0.833529860000000, 0.666384600000000 ] mass: 26.981539 - symbol: Tl # 23 coordinates: [ 0.750000000000000, 0.334100700000000, 0.667351160000000 ] mass: 204.383300 - symbol: Tl # 24 coordinates: [ 0.250000000000000, 0.667351160000000, 0.334100700000000 ] mass: 204.383300 - symbol: O # 25 coordinates: [ 0.450825270000000, 0.157415050000000, 0.314135750000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.049174730000000, 0.157415050000000, 0.314135750000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.643606780000000, 0.003869740000000, 0.502271940000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.856393220000000, 0.003869740000000, 0.502271940000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.250000000000000, 0.334041640000000, 0.667426160000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.049175570000000, 0.157416910000000, 0.843999830000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.554744560000000, 0.334050980000000, 0.667371160000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.359982140000000, 0.000699140000000, 0.000718220000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.140017860000000, 0.000699140000000, 0.000718220000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.859982140000000, 0.000718220000000, 0.000699140000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.640017860000000, 0.000718220000000, 0.000699140000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.945255440000000, 0.334050980000000, 0.667371160000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.643606480000000, 0.499147500000000, 0.502265140000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.450824430000000, 0.157416910000000, 0.843999830000000 ] mass: 15.999400 - 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symbol: O # 49 coordinates: [ 0.750000000000000, 0.667426160000000, 0.334041640000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.054744560000000, 0.667371160000000, 0.334050980000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.356393520000000, 0.502265140000000, 0.499147500000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.549175570000000, 0.843999830000000, 0.157416910000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.950824430000000, 0.843999830000000, 0.157416910000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.445255440000000, 0.667371160000000, 0.334050980000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.356392340000000, 0.997547110000000, 0.499142250000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.143607660000000, 0.997547110000000, 0.499142250000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.950824520000000, 0.844002670000000, 0.687281270000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.549175480000000, 0.844002670000000, 0.687281270000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.043678143944306, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.102840326512730, 0.178122524820528 ] # b* - [ 0.000000000000000, -0.102840326512730, 0.178122524820528 ] # c*unit_cell: lattice: - [ 22.894745740000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.723811990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.614113100000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.605245250000000, 0.916427110000000, 0.251458120000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.894754750000000, 0.916427110000000, 0.251458120000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.324916300000000, 0.833317410000000, 0.500710080000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.475083950000000, 0.833330990000000, 0.500709000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.175083700000000, 0.833317410000000, 0.500710080000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500707570000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500707570000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.024916050000000, 0.833330990000000, 0.500709000000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.894754030000000, 0.667176710000000, 0.500707060000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.605245970000000, 0.667176710000000, 0.500707060000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.894753420000000, 0.916427370000000, 0.749957230000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.605246580000000, 0.916427370000000, 0.749957230000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.105245250000000, 0.583572890000000, 0.751458120000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.394754750000000, 0.583572890000000, 0.751458120000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.105245970000000, 0.832823290000000, 0.000707060000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.824916300000000, 0.666682590000000, 0.000710080000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.675083700000000, 0.666682590000000, 0.000710080000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.524916050000000, 0.666669010000000, 0.000709000000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 19 coordinates: [ 0.975083950000000, 0.666669010000000, 0.000709000000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.394754030000000, 0.832823290000000, 0.000707060000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 21 coordinates: [ 0.394753420000000, 0.583572630000000, 0.249957230000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.105246580000000, 0.583572630000000, 0.249957230000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 23 coordinates: [ 0.605245250000000, 0.416427110000000, 0.751458120000000 ] mass: 26.981539 reduced_to: 1 - 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symbol: Al # 33 coordinates: [ 0.894753420000000, 0.416427370000000, 0.249957230000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 34 coordinates: [ 0.605246580000000, 0.416427370000000, 0.249957230000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 35 coordinates: [ 0.105245250000000, 0.083572890000000, 0.251458120000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 36 coordinates: [ 0.394754750000000, 0.083572890000000, 0.251458120000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 37 coordinates: [ 0.105245970000000, 0.332823290000000, 0.500707060000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 38 coordinates: [ 0.824916300000000, 0.166682590000000, 0.500710080000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 39 coordinates: [ 0.675083700000000, 0.166682590000000, 0.500710080000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 40 coordinates: [ 0.524916050000000, 0.166669010000000, 0.500709000000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 41 coordinates: [ 0.975083950000000, 0.166669010000000, 0.500709000000000 ] mass: 26.981539 reduced_to: 19 - 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symbol: O # 87 coordinates: [ 0.250000000000000, 0.333307740000000, 0.000733900000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 88 coordinates: [ 0.049175570000000, 0.156708540000000, 0.000708370000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 89 coordinates: [ 0.554744560000000, 0.333339910000000, 0.000711070000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 90 coordinates: [ 0.359982140000000, 0.999990460000000, 0.000708680000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 91 coordinates: [ 0.140017860000000, 0.999990460000000, 0.000708680000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.859982140000000, 0.500009540000000, 0.500708680000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 93 coordinates: [ 0.640017860000000, 0.500009540000000, 0.500708680000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 94 coordinates: [ 0.945255440000000, 0.333339910000000, 0.000711070000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 95 coordinates: [ 0.643606480000000, 0.498441180000000, 0.000706320000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 96 coordinates: [ 0.450824430000000, 0.156708540000000, 0.000708370000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 97 coordinates: [ 0.856393520000000, 0.498441180000000, 0.000706320000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 98 coordinates: [ 0.950825270000000, 0.078360350000000, 0.235775400000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 99 coordinates: [ 0.549174730000000, 0.078360350000000, 0.235775400000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 100 coordinates: [ 0.643607660000000, 0.250797570000000, 0.248344680000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 101 coordinates: [ 0.856392340000000, 0.250797570000000, 0.248344680000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 102 coordinates: [ 0.356393220000000, 0.249201100000000, 0.253070840000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 103 coordinates: [ 0.143606780000000, 0.249201100000000, 0.253070840000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 104 coordinates: [ 0.450824520000000, 0.421639300000000, 0.265641970000000 ] mass: 15.999400 reduced_to: 70 - 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