# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/263b469e-0df6-467c-8c1f-c9a904d0f664/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 Na15S5Cl(O5F)4 / P31m (157) / materials id 554285](https://mdr.nims.go.jp/datasets/6402be79-88e1-4c41-9270-0a1128668fa5) ## 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: "P31m" number: 157 Hall_symbol: "P 3 -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.180377060000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.090188540000000, 10.548515960000000, 0.000000000000000 ] # b - 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symbol: Na # 20 coordinates: [ 0.483885830000000, 0.332422990000000, 0.530427510000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.182191520000000, 0.182191520000000, 0.523518960000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.161565390000000, 0.333715670000000, 0.713151270000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.000000000000000, 0.516092340000000, 0.715572640000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.332375380000000, 0.179994960000000, 0.329319310000000 ] mass: 22.989769 - symbol: Na # 25 coordinates: [ 0.838434610000000, 0.172150270000000, 0.713151270000000 ] mass: 22.989769 - symbol: Na # 26 coordinates: [ 0.809452140000000, 0.809452140000000, 0.895925450000000 ] mass: 22.989769 - symbol: Na # 27 coordinates: [ 0.517240030000000, 0.000000000000000, 0.325003900000000 ] mass: 22.989769 - symbol: Na # 28 coordinates: [ 0.153677460000000, 0.489476200000000, 0.909195490000000 ] mass: 22.989769 - symbol: Na # 29 coordinates: [ 0.516092340000000, 0.000000000000000, 0.715572640000000 ] mass: 22.989769 - 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symbol: Na # 40 coordinates: [ 0.175497550000000, 0.175497550000000, 0.132817280000000 ] mass: 22.989769 - symbol: Na # 41 coordinates: [ 0.000000000000000, 0.517240030000000, 0.325003900000000 ] mass: 22.989769 - symbol: Na # 42 coordinates: [ 0.521933410000000, 0.852625700000000, 0.142932590000000 ] mass: 22.989769 - symbol: Na # 43 coordinates: [ 0.666284330000000, 0.827849730000000, 0.713151270000000 ] mass: 22.989769 - symbol: Na # 44 coordinates: [ 0.846322540000000, 0.335798740000000, 0.909195490000000 ] mass: 22.989769 - symbol: Na # 45 coordinates: [ 0.510523800000000, 0.664201260000000, 0.909195490000000 ] mass: 22.989769 - symbol: S # 46 coordinates: [ 0.000000000000000, 0.668484100000000, 0.917286710000000 ] mass: 32.065000 - symbol: S # 47 coordinates: [ 0.336116470000000, 0.000000000000000, 0.506939480000000 ] mass: 32.065000 - symbol: S # 48 coordinates: [ 0.666099130000000, 0.666099130000000, 0.125018620000000 ] mass: 32.065000 - symbol: S # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.723102450000000 ] mass: 32.065000 - 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symbol: S # 60 coordinates: [ 0.331515900000000, 0.331515900000000, 0.917286710000000 ] mass: 32.065000 - symbol: Cl # 61 coordinates: [ 0.666666670000000, 0.333333330000000, 0.044046560000000 ] mass: 35.453000 - symbol: Cl # 62 coordinates: [ 0.333333330000000, 0.666666670000000, 0.044046560000000 ] mass: 35.453000 - symbol: Cl # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.997737400000000 ] mass: 35.453000 - symbol: O # 64 coordinates: [ 0.671765090000000, 0.000000000000000, 0.023625940000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.219306130000000, 0.884995790000000, 0.540068050000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.549451590000000, 0.329359880000000, 0.688242650000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.329359880000000, 0.549451590000000, 0.688242650000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.449491950000000, 0.780884270000000, 0.313138560000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.220091700000000, 0.670640120000000, 0.688242650000000 ] mass: 15.999400 - 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symbol: O # 110 coordinates: [ 0.884995790000000, 0.219306130000000, 0.540068050000000 ] mass: 15.999400 - symbol: O # 111 coordinates: [ 0.000000000000000, 0.671765090000000, 0.023625940000000 ] mass: 15.999400 - symbol: O # 112 coordinates: [ 0.659193530000000, 0.659193530000000, 0.399741800000000 ] mass: 15.999400 - symbol: O # 113 coordinates: [ 0.447722300000000, 0.447722300000000, 0.884051690000000 ] mass: 15.999400 - symbol: O # 114 coordinates: [ 0.000000000000000, 0.552277700000000, 0.884051690000000 ] mass: 15.999400 - symbol: O # 115 coordinates: [ 0.552277700000000, 0.000000000000000, 0.884051690000000 ] mass: 15.999400 - symbol: O # 116 coordinates: [ 0.333333330000000, 0.666666670000000, 0.830018350000000 ] mass: 15.999400 - symbol: O # 117 coordinates: [ 0.668607650000000, 0.219115730000000, 0.313138560000000 ] mass: 15.999400 - symbol: O # 118 coordinates: [ 0.781963190000000, 0.115546610000000, 0.879633310000000 ] mass: 15.999400 - symbol: O # 119 coordinates: [ 0.333020700000000, 0.114475190000000, 0.160885930000000 ] mass: 15.999400 - symbol: O # 120 coordinates: [ 0.334310340000000, 0.115004210000000, 0.540068050000000 ] mass: 15.999400 - symbol: O # 121 coordinates: [ 0.448983700000000, 0.000000000000000, 0.160940220000000 ] mass: 15.999400 - symbol: O # 122 coordinates: [ 0.219115730000000, 0.668607650000000, 0.313138560000000 ] mass: 15.999400 - symbol: O # 123 coordinates: [ 0.115004210000000, 0.334310340000000, 0.540068050000000 ] mass: 15.999400 - symbol: F # 124 coordinates: [ 0.339513450000000, 0.339513450000000, 0.431963100000000 ] mass: 18.998403 - symbol: F # 125 coordinates: [ 0.652478410000000, 0.652478410000000, 0.791474700000000 ] mass: 18.998403 - symbol: F # 126 coordinates: [ 0.347521590000000, 0.000000000000000, 0.791474700000000 ] mass: 18.998403 - symbol: F # 127 coordinates: [ 0.660486550000000, 0.000000000000000, 0.431963100000000 ] mass: 18.998403 - symbol: F # 128 coordinates: [ 0.000000000000000, 0.660486550000000, 0.431963100000000 ] mass: 18.998403 - symbol: F # 129 coordinates: [ 0.315801440000000, 0.315801440000000, 0.640583540000000 ] mass: 18.998403 - symbol: F # 130 coordinates: [ 0.684198560000000, 0.000000000000000, 0.640583540000000 ] mass: 18.998403 - symbol: F # 131 coordinates: [ 0.000000000000000, 0.347521590000000, 0.791474700000000 ] mass: 18.998403 - symbol: F # 132 coordinates: [ 0.000000000000000, 0.684198560000000, 0.640583540000000 ] mass: 18.998403 - symbol: F # 133 coordinates: [ 0.324211660000000, 0.324211660000000, 0.231934160000000 ] mass: 18.998403 - symbol: F # 134 coordinates: [ 0.675788340000000, 0.000000000000000, 0.231934160000000 ] mass: 18.998403 - symbol: F # 135 coordinates: [ 0.000000000000000, 0.675788340000000, 0.231934160000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.082099264667592, 0.047400032641273, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.094800065126886, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.071723237898381 ] # c*unit_cell: lattice: - [ 12.180377060000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.090188540000000, 10.548515960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.942482650000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.852625700000000, 0.521933410000000, 0.142932590000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.667624620000000, 0.847619570000000, 0.329319310000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.330692280000000, 0.478066590000000, 0.142932590000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.827849730000000, 0.666284330000000, 0.713151270000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.817808480000000, 0.523518960000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.847619570000000, 0.667624620000000, 0.329319310000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.483907660000000, 0.483907660000000, 0.715572640000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.664201260000000, 0.510523800000000, 0.909195490000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.335798740000000, 0.846322540000000, 0.909195490000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.332422990000000, 0.483885830000000, 0.530427510000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.489476200000000, 0.153677460000000, 0.909195490000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.820005040000000, 0.152380430000000, 0.329319310000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.179994960000000, 0.332375380000000, 0.329319310000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.478066590000000, 0.330692280000000, 0.142932590000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.824502450000000, 0.132817280000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.817808480000000, 0.000000000000000, 0.523518960000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.190547860000000, 0.000000000000000, 0.895925450000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.482759970000000, 0.482759970000000, 0.325003900000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.190547860000000, 0.895925450000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.483885830000000, 0.332422990000000, 0.530427510000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.182191520000000, 0.182191520000000, 0.523518960000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.161565390000000, 0.333715670000000, 0.713151270000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.000000000000000, 0.516092340000000, 0.715572640000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.332375380000000, 0.179994960000000, 0.329319310000000 ] mass: 22.989769 reduced_to: 24 - symbol: Na # 25 coordinates: [ 0.838434610000000, 0.172150270000000, 0.713151270000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.809452140000000, 0.809452140000000, 0.895925450000000 ] mass: 22.989769 reduced_to: 26 - symbol: Na # 27 coordinates: [ 0.517240030000000, 0.000000000000000, 0.325003900000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.153677460000000, 0.489476200000000, 0.909195490000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 29 coordinates: [ 0.516092340000000, 0.000000000000000, 0.715572640000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.152380430000000, 0.820005040000000, 0.329319310000000 ] mass: 22.989769 reduced_to: 30 - symbol: Na # 31 coordinates: [ 0.333715670000000, 0.161565390000000, 0.713151270000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.147374300000000, 0.669307720000000, 0.142932590000000 ] mass: 22.989769 reduced_to: 32 - symbol: Na # 33 coordinates: [ 0.669307720000000, 0.147374300000000, 0.142932590000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.667577010000000, 0.151462840000000, 0.530427510000000 ] mass: 22.989769 reduced_to: 34 - symbol: Na # 35 coordinates: [ 0.848537160000000, 0.516114170000000, 0.530427510000000 ] mass: 22.989769 reduced_to: 35 - symbol: Na # 36 coordinates: [ 0.516114170000000, 0.848537160000000, 0.530427510000000 ] mass: 22.989769 reduced_to: 36 - symbol: Na # 37 coordinates: [ 0.151462840000000, 0.667577010000000, 0.530427510000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.824502450000000, 0.000000000000000, 0.132817280000000 ] mass: 22.989769 reduced_to: 38 - symbol: Na # 39 coordinates: [ 0.172150270000000, 0.838434610000000, 0.713151270000000 ] mass: 22.989769 reduced_to: 39 - symbol: Na # 40 coordinates: [ 0.175497550000000, 0.175497550000000, 0.132817280000000 ] mass: 22.989769 reduced_to: 40 - symbol: Na # 41 coordinates: [ 0.000000000000000, 0.517240030000000, 0.325003900000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.521933410000000, 0.852625700000000, 0.142932590000000 ] mass: 22.989769 reduced_to: 42 - symbol: Na # 43 coordinates: [ 0.666284330000000, 0.827849730000000, 0.713151270000000 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 44 coordinates: [ 0.846322540000000, 0.335798740000000, 0.909195490000000 ] mass: 22.989769 reduced_to: 44 - 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