# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0cb3adb8-00c9-4999-97fa-814f53035a86/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 Na3In(PO4)2 / C2/m (12) / materials id 6017](https://mdr.nims.go.jp/datasets/30725611-f6f0-4cce-82e6-ce4923a100fc) ## 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: "C2/m" number: 12 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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Na # 9 coordinates: [ 0.188828880000000, 0.188828880000000, 0.714643540000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.811171120000000, 0.811171120000000, 0.285356460000000 ] mass: 22.989769 - symbol: P # 12 coordinates: [ 0.153725400000000, 0.153725400000000, 0.221855550000000 ] mass: 30.973762 - symbol: P # 13 coordinates: [ 0.846274600000000, 0.846274600000000, 0.778144450000000 ] mass: 30.973762 - symbol: In # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ 0.115314446629928, -0.182804498838459, 0.000449141157165 ] # a* - [ 0.115314446629928, 0.182804498838459, 0.000449141157165 ] # b* - [ -0.000092411297681, 0.000000000000000, 0.141898768189118 ] # c*unit_cell: lattice: - [ 8.671918330000000, 0.000000000000000, 0.005647570000000 ] # a - [ 0.000000000000000, 5.470324890000000, 0.000000000000000 ] # b - 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symbol: Na # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.811171120000000, 0.000000000000000, 0.285356460000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.188828880000000, 0.000000000000000, 0.714643540000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 22 coordinates: [ 0.311171120000000, 0.500000000000000, 0.285356460000000 ] mass: 22.989769 reduced_to: 19 - symbol: P # 23 coordinates: [ 0.653725400000000, 0.500000000000000, 0.221855550000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.846274600000000, 0.000000000000000, 0.778144450000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 25 coordinates: [ 0.153725400000000, 0.000000000000000, 0.221855550000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 26 coordinates: [ 0.346274600000000, 0.500000000000000, 0.778144450000000 ] mass: 30.973762 reduced_to: 24 - symbol: In # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 27 - symbol: In # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 27supercell: lattice: - [ 8.671918330000000, 0.000000000000000, 0.005647570000000 ] # a - [ 0.000000000000000, 10.940649779999999, 0.000000000000000 ] # b - [ -0.054897100000000, 0.000000000000000, 14.094519300000000 ] # c points: - symbol: O # 1 coordinates: [ 0.749026320000000, 0.000000000000000, 0.299444210000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.749026320000000, 0.500000000000000, 0.299444210000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.749026320000000, 0.000000000000000, 0.799444210000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.749026320000000, 0.500000000000000, 0.799444210000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.750973680000000, 0.250000000000000, 0.200555790000000 ] mass: 15.999400 reduced_to: 5 - 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symbol: O # 33 coordinates: [ 0.249026320000000, 0.250000000000000, 0.299444210000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 34 coordinates: [ 0.249026320000000, 0.750000000000000, 0.299444210000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 35 coordinates: [ 0.249026320000000, 0.250000000000000, 0.799444210000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 36 coordinates: [ 0.249026320000000, 0.750000000000000, 0.799444210000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 37 coordinates: [ 0.250973680000000, 0.000000000000000, 0.200555790000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 38 coordinates: [ 0.250973680000000, 0.500000000000000, 0.200555790000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 39 coordinates: [ 0.250973680000000, 0.000000000000000, 0.700555790000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 40 coordinates: [ 0.250973680000000, 0.500000000000000, 0.700555790000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 41 coordinates: [ 0.954619840000000, 0.115338740000000, 0.389423100000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 42 coordinates: [ 0.954619840000000, 0.615338740000000, 0.389423100000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 43 coordinates: [ 0.954619840000000, 0.115338740000000, 0.889423100000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 44 coordinates: [ 0.954619840000000, 0.615338740000000, 0.889423100000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 45 coordinates: [ 0.045380160000000, 0.115338740000000, 0.110576900000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 46 coordinates: [ 0.045380160000000, 0.615338740000000, 0.110576900000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 47 coordinates: [ 0.045380160000000, 0.115338740000000, 0.610576900000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 48 coordinates: [ 0.045380160000000, 0.615338740000000, 0.610576900000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 49 coordinates: [ 0.545380160000000, 0.134661260000000, 0.110576900000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 50 coordinates: [ 0.545380160000000, 0.634661260000000, 0.110576900000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 51 coordinates: [ 0.545380160000000, 0.134661260000000, 0.610576900000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 52 coordinates: [ 0.545380160000000, 0.634661260000000, 0.610576900000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 53 coordinates: [ 0.454619840000000, 0.134661260000000, 0.389423100000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 54 coordinates: [ 0.454619840000000, 0.634661260000000, 0.389423100000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 55 coordinates: [ 0.454619840000000, 0.134661260000000, 0.889423100000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 56 coordinates: [ 0.454619840000000, 0.634661260000000, 0.889423100000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 57 coordinates: [ 0.244894250000000, 0.250000000000000, 0.479083595000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 58 coordinates: [ 0.244894250000000, 0.750000000000000, 0.479083595000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 59 coordinates: [ 0.244894250000000, 0.250000000000000, 0.979083595000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 60 coordinates: [ 0.244894250000000, 0.750000000000000, 0.979083595000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 61 coordinates: [ 0.255105750000000, 0.000000000000000, 0.020916405000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 62 coordinates: [ 0.255105750000000, 0.500000000000000, 0.020916405000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 63 coordinates: [ 0.255105750000000, 0.000000000000000, 0.520916405000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 64 coordinates: [ 0.255105750000000, 0.500000000000000, 0.520916405000000 ] mass: 15.999400 reduced_to: 29 - symbol: Na # 65 coordinates: [ 0.688828880000000, 0.250000000000000, 0.357321770000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.688828880000000, 0.750000000000000, 0.357321770000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.688828880000000, 0.250000000000000, 0.857321770000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.688828880000000, 0.750000000000000, 0.857321770000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 73 coordinates: [ 0.811171120000000, 0.000000000000000, 0.142678230000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 74 coordinates: [ 0.811171120000000, 0.500000000000000, 0.142678230000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.811171120000000, 0.000000000000000, 0.642678230000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.811171120000000, 0.500000000000000, 0.642678230000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.188828880000000, 0.000000000000000, 0.357321770000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 78 coordinates: [ 0.188828880000000, 0.500000000000000, 0.357321770000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 79 coordinates: [ 0.188828880000000, 0.000000000000000, 0.857321770000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 80 coordinates: [ 0.188828880000000, 0.500000000000000, 0.857321770000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 81 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 82 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 83 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 84 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 85 coordinates: [ 0.311171120000000, 0.250000000000000, 0.142678230000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 86 coordinates: [ 0.311171120000000, 0.750000000000000, 0.142678230000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 87 coordinates: [ 0.311171120000000, 0.250000000000000, 0.642678230000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 88 coordinates: [ 0.311171120000000, 0.750000000000000, 0.642678230000000 ] mass: 22.989769 reduced_to: 73 - symbol: P # 89 coordinates: [ 0.653725400000000, 0.250000000000000, 0.110927775000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 90 coordinates: [ 0.653725400000000, 0.750000000000000, 0.110927775000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 91 coordinates: [ 0.653725400000000, 0.250000000000000, 0.610927775000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 92 coordinates: [ 0.653725400000000, 0.750000000000000, 0.610927775000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 93 coordinates: [ 0.846274600000000, 0.000000000000000, 0.389072225000000 ] mass: 30.973762 reduced_to: 93 - symbol: P # 94 coordinates: [ 0.846274600000000, 0.500000000000000, 0.389072225000000 ] mass: 30.973762 reduced_to: 93 - symbol: P # 95 coordinates: [ 0.846274600000000, 0.000000000000000, 0.889072225000000 ] mass: 30.973762 reduced_to: 93 - symbol: P # 96 coordinates: [ 0.846274600000000, 0.500000000000000, 0.889072225000000 ] mass: 30.973762 reduced_to: 93 - symbol: P # 97 coordinates: [ 0.153725400000000, 0.000000000000000, 0.110927775000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 98 coordinates: [ 0.153725400000000, 0.500000000000000, 0.110927775000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 99 coordinates: [ 0.153725400000000, 0.000000000000000, 0.610927775000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 100 coordinates: [ 0.153725400000000, 0.500000000000000, 0.610927775000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 101 coordinates: [ 0.346274600000000, 0.250000000000000, 0.389072225000000 ] mass: 30.973762 reduced_to: 93 - symbol: P # 102 coordinates: [ 0.346274600000000, 0.750000000000000, 0.389072225000000 ] mass: 30.973762 reduced_to: 93 - symbol: P # 103 coordinates: [ 0.346274600000000, 0.250000000000000, 0.889072225000000 ] mass: 30.973762 reduced_to: 93 - symbol: P # 104 coordinates: [ 0.346274600000000, 0.750000000000000, 0.889072225000000 ] mass: 30.973762 reduced_to: 93 - symbol: In # 105 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 106 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 107 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 110 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 111 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 112 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 105born_effective_charge:- # 1 (O) - 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