# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d88d1877-fea7-4b5f-85de-d004a8a79627/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 Cs2Mn3S4 / Ibam (72) / materials id 2884](https://mdr.nims.go.jp/datasets/555fc674-f9af-452d-9fb2-f2b1470d0d2e) ## 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: "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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.590613910000000, 5.180820745000000, 6.939011485000000 ] # a - [ 2.590613910000000, -5.180820745000000, 6.939011485000000 ] # b - [ 2.590613910000000, 5.180820745000000, -6.939011485000000 ] # c points: - symbol: S # 1 coordinates: [ 0.462458420000000, 0.591885740000000, 0.384796600000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.037541580000000, 0.422338180000000, 0.129427320000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.292910860000000, 0.908114260000000, 0.870572680000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.207089140000000, 0.077661820000000, 0.615203400000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.707089140000000, 0.091885740000000, 0.129427320000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.792910860000000, 0.922338180000000, 0.384796600000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.962458420000000, 0.577661820000000, 0.870572680000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.537541580000000, 0.408114260000000, 0.615203400000000 ] mass: 32.065000 - symbol: Mn # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 54.938045 - symbol: Mn # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 54.938045 - symbol: Mn # 11 coordinates: [ 0.498783380000000, 0.250000000000000, 0.248783380000000 ] mass: 54.938045 - symbol: Mn # 12 coordinates: [ 0.001216620000000, 0.250000000000000, 0.751216620000000 ] mass: 54.938045 - symbol: Mn # 13 coordinates: [ 0.998783380000000, 0.750000000000000, 0.248783380000000 ] mass: 54.938045 - symbol: Mn # 14 coordinates: [ 0.501216620000000, 0.750000000000000, 0.751216620000000 ] mass: 54.938045 - symbol: Cs # 15 coordinates: [ 0.124025760000000, 0.248037690000000, 0.372063450000000 ] mass: 132.905452 - symbol: Cs # 16 coordinates: [ 0.375974240000000, 0.748037690000000, 0.124011930000000 ] mass: 132.905452 - symbol: Cs # 17 coordinates: [ 0.624025760000000, 0.251962310000000, 0.875988070000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.875974240000000, 0.751962310000000, 0.627936550000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.096509805030902, 0.072056373026741 ] # a* - [ 0.193004445035192, 0.000000000000000, 0.072056373026741 ] # b* - [ 0.193004445035192, 0.096509805030902, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.181227820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.361641490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.878022970000000 ] # c points: - symbol: S # 1 coordinates: [ 0.757111960000000, 0.627684640000000, 0.834773780000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.757111960000000, 0.372315360000000, 0.665226220000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.242888040000000, 0.627684640000000, 0.665226220000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.242888040000000, 0.372315360000000, 0.834773780000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.757111960000000, 0.372315360000000, 0.334773780000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.757111960000000, 0.627684640000000, 0.165226220000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.242888040000000, 0.627684640000000, 0.334773780000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.242888040000000, 0.372315360000000, 0.165226220000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.257111960000000, 0.127684640000000, 0.334773780000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 10 coordinates: [ 0.257111960000000, 0.872315360000000, 0.165226220000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 11 coordinates: [ 0.742888040000000, 0.127684640000000, 0.165226220000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 12 coordinates: [ 0.742888040000000, 0.872315360000000, 0.334773780000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 13 coordinates: [ 0.257111960000000, 0.872315360000000, 0.834773780000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 14 coordinates: [ 0.257111960000000, 0.127684640000000, 0.665226220000000 ] mass: 32.065000 reduced_to: 6 - 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symbol: Cs # 33 coordinates: [ 0.748037690000000, 0.624025760000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 34 coordinates: [ 0.248037690000000, 0.875974240000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 35 coordinates: [ 0.751962310000000, 0.124025760000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 36 coordinates: [ 0.251962310000000, 0.375974240000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 32supercell: lattice: - [ 10.362455640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.723282980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.878022970000000 ] # c points: - symbol: S # 1 coordinates: [ 0.378555980000000, 0.313842320000000, 0.834773780000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.878555980000000, 0.313842320000000, 0.834773780000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.378555980000000, 0.813842320000000, 0.834773780000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: S # 58 coordinates: [ 0.871444020000000, 0.063842320000000, 0.834773780000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 59 coordinates: [ 0.371444020000000, 0.563842320000000, 0.834773780000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 60 coordinates: [ 0.871444020000000, 0.563842320000000, 0.834773780000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 61 coordinates: [ 0.371444020000000, 0.436157680000000, 0.665226220000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 62 coordinates: [ 0.871444020000000, 0.436157680000000, 0.665226220000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 63 coordinates: [ 0.371444020000000, 0.936157680000000, 0.665226220000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 64 coordinates: [ 0.871444020000000, 0.936157680000000, 0.665226220000000 ] mass: 32.065000 reduced_to: 29 - symbol: Mn # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 66 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 67 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 69 - symbol: Mn # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 69 - symbol: Mn # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 69 - symbol: Mn # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 69 - symbol: Mn # 73 coordinates: [ 0.250000000000000, 0.374391690000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 73 - symbol: Mn # 74 coordinates: [ 0.750000000000000, 0.374391690000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 73 - symbol: Mn # 75 coordinates: [ 0.250000000000000, 0.874391690000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 73 - symbol: Mn # 76 coordinates: [ 0.750000000000000, 0.874391690000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 73 - symbol: Mn # 77 coordinates: [ 0.250000000000000, 0.125608310000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 77 - symbol: Mn # 78 coordinates: [ 0.750000000000000, 0.125608310000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 77 - symbol: Mn # 79 coordinates: [ 0.250000000000000, 0.625608310000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 77 - symbol: Mn # 80 coordinates: [ 0.750000000000000, 0.625608310000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 77 - symbol: Mn # 81 coordinates: [ 0.250000000000000, 0.374391690000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 81 - symbol: Mn # 82 coordinates: [ 0.750000000000000, 0.374391690000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 81 - symbol: Mn # 83 coordinates: [ 0.250000000000000, 0.874391690000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 81 - symbol: Mn # 84 coordinates: [ 0.750000000000000, 0.874391690000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 81 - symbol: Mn # 85 coordinates: [ 0.250000000000000, 0.125608310000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 85 - symbol: Mn # 86 coordinates: [ 0.750000000000000, 0.125608310000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 85 - symbol: Mn # 87 coordinates: [ 0.250000000000000, 0.625608310000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 85 - symbol: Mn # 88 coordinates: [ 0.750000000000000, 0.625608310000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 85 - symbol: Mn # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 93 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 69 - symbol: Mn # 94 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 69 - symbol: Mn # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 69 - symbol: Mn # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 69 - symbol: Mn # 97 coordinates: [ 0.000000000000000, 0.124391690000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 73 - symbol: Mn # 98 coordinates: [ 0.500000000000000, 0.124391690000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 73 - symbol: Mn # 99 coordinates: [ 0.000000000000000, 0.624391690000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 73 - symbol: Mn # 100 coordinates: [ 0.500000000000000, 0.624391690000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 73 - symbol: Mn # 101 coordinates: [ 0.000000000000000, 0.375608310000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 77 - symbol: Mn # 102 coordinates: [ 0.500000000000000, 0.375608310000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 77 - symbol: Mn # 103 coordinates: [ 0.000000000000000, 0.875608310000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 77 - symbol: Mn # 104 coordinates: [ 0.500000000000000, 0.875608310000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 77 - symbol: Mn # 105 coordinates: [ 0.000000000000000, 0.124391690000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 81 - symbol: Mn # 106 coordinates: [ 0.500000000000000, 0.124391690000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 81 - symbol: Mn # 107 coordinates: [ 0.000000000000000, 0.624391690000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 81 - symbol: Mn # 108 coordinates: [ 0.500000000000000, 0.624391690000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 81 - symbol: Mn # 109 coordinates: [ 0.000000000000000, 0.375608310000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 85 - symbol: Mn # 110 coordinates: [ 0.500000000000000, 0.375608310000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 85 - symbol: Mn # 111 coordinates: [ 0.000000000000000, 0.875608310000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 85 - 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