# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3cf692ee-9949-45a8-9ed2-1cfc1a9711ab/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 Na3AlP2 / Ibam (72) / materials id 5122](https://mdr.nims.go.jp/datasets/1a7c9249-dab2-44cf-879d-1b160b66abc7) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ -3.361939715000000, 6.591869740000000, 3.000084010000000 ] # a - [ 3.361939715000000, -6.591869740000000, 3.000084010000000 ] # b - [ 3.361939715000000, 6.591869740000000, -3.000084010000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.809287360000000, 0.190025170000000, 0.999312530000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.309287360000000, 0.309974830000000, 0.619262190000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.690712640000000, 0.690025170000000, 0.380737810000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.190712640000000, 0.809974830000000, 0.000687470000000 ] mass: 22.989769 - symbol: Al # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: P # 9 coordinates: [ 0.398139570000000, 0.697993740000000, 0.096133310000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.601860430000000, 0.302006260000000, 0.903866690000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.898139570000000, 0.802006260000000, 0.700145830000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.101860430000000, 0.197993740000000, 0.299854170000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.075851013403065, 0.166661999575139 ] # a* - [ 0.148723666212438, 0.000000000000000, 0.166661999575139 ] # b* - [ 0.148723666212438, 0.075851013403065, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.723879430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.183739480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.000168020000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.190025170000000, 0.809287360000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.809974830000000, 0.809287360000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.690025170000000, 0.690712640000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.309974830000000, 0.690712640000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.690025170000000, 0.309287360000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 10 coordinates: [ 0.309974830000000, 0.309287360000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 11 coordinates: [ 0.190025170000000, 0.190712640000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 12 coordinates: [ 0.809974830000000, 0.190712640000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Al # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 14 - symbol: P # 17 coordinates: [ 0.197993740000000, 0.898139570000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.302006260000000, 0.601860430000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.802006260000000, 0.898139570000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.697993740000000, 0.601860430000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.697993740000000, 0.398139570000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 22 coordinates: [ 0.802006260000000, 0.101860430000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 23 coordinates: [ 0.302006260000000, 0.398139570000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 24 coordinates: [ 0.197993740000000, 0.101860430000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 20supercell: lattice: - [ 13.447758860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.183739480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.000504060000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.083333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.083333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.416666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.416666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.583333333333333 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.583333333333333 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.916666666666667 ] mass: 22.989769 reduced_to: 7 - 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symbol: Na # 21 coordinates: [ 0.404987415000000, 0.809287360000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.904987415000000, 0.809287360000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 23 coordinates: [ 0.404987415000000, 0.809287360000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 24 coordinates: [ 0.904987415000000, 0.809287360000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 25 coordinates: [ 0.345012585000000, 0.690712640000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.845012585000000, 0.690712640000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.345012585000000, 0.690712640000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.845012585000000, 0.690712640000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.345012585000000, 0.690712640000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 30 coordinates: [ 0.845012585000000, 0.690712640000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 31 coordinates: [ 0.154987415000000, 0.690712640000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.654987415000000, 0.690712640000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 33 coordinates: [ 0.154987415000000, 0.690712640000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 34 coordinates: [ 0.654987415000000, 0.690712640000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 35 coordinates: [ 0.154987415000000, 0.690712640000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 36 coordinates: [ 0.654987415000000, 0.690712640000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - 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symbol: Na # 48 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 49 coordinates: [ 0.345012585000000, 0.309287360000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 50 coordinates: [ 0.845012585000000, 0.309287360000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 51 coordinates: [ 0.345012585000000, 0.309287360000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 52 coordinates: [ 0.845012585000000, 0.309287360000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 53 coordinates: [ 0.345012585000000, 0.309287360000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 54 coordinates: [ 0.845012585000000, 0.309287360000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 55 coordinates: [ 0.154987415000000, 0.309287360000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 56 coordinates: [ 0.654987415000000, 0.309287360000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - 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symbol: Al # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.583333333333333 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.583333333333333 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 77 coordinates: [ 0.250000000000000, 0.500000000000000, 0.916666666666667 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 78 coordinates: [ 0.750000000000000, 0.500000000000000, 0.916666666666667 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.083333333333333 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.083333333333333 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 81 coordinates: [ 0.250000000000000, 0.500000000000000, 0.416666666666667 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 82 coordinates: [ 0.750000000000000, 0.500000000000000, 0.416666666666667 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 79 - 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