# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/31f0036e-3887-47aa-b4f6-9a31e209bd2e/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 AgSbPbS3 / P2_1/c (14) / materials id 605863](https://mdr.nims.go.jp/datasets/948442bb-ea09-4605-9519-d35f613e11fc) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.640364819999999, 0.000000000000000, 0.095135940000000 ] # a - [ 0.000000000000000, 12.023447250000000, 0.000000000000000 ] # b - [ -0.115795240000000, 0.000000000000000, 7.987836530000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.261290360000000, 0.075572060000000, 0.368311280000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.738709640000000, 0.924427940000000, 0.631688720000000 ] mass: 107.868200 - symbol: Ag # 3 coordinates: [ 0.261290360000000, 0.424427940000000, 0.868311280000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.738709640000000, 0.575572060000000, 0.131688720000000 ] mass: 107.868200 - symbol: Sb # 5 coordinates: [ 0.241762280000000, 0.744517630000000, 0.371410470000000 ] mass: 121.760000 - symbol: Sb # 6 coordinates: [ 0.241762280000000, 0.755482370000000, 0.871410470000000 ] mass: 121.760000 - symbol: Sb # 7 coordinates: [ 0.758237720000000, 0.255482370000000, 0.628589530000000 ] mass: 121.760000 - symbol: Sb # 8 coordinates: [ 0.758237720000000, 0.244517630000000, 0.128589530000000 ] mass: 121.760000 - symbol: Pb # 9 coordinates: [ 0.753841260000000, 0.581257180000000, 0.657114920000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.246158740000000, 0.418742820000000, 0.342885080000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.246158740000000, 0.081257180000000, 0.842885080000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.753841260000000, 0.918742820000000, 0.157114920000000 ] mass: 207.200000 - symbol: S # 13 coordinates: [ 0.254037780000000, 0.910503410000000, 0.563609400000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.743523680000000, 0.405756330000000, 0.401105790000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.778643690000000, 0.781924540000000, 0.858972140000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.254037780000000, 0.589496590000000, 0.063609400000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.256476320000000, 0.594243670000000, 0.598894210000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.256476320000000, 0.905756330000000, 0.098894210000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.745962220000000, 0.410503410000000, 0.936390600000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.221356310000000, 0.218075460000000, 0.141027860000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.745962220000000, 0.089496590000000, 0.436390600000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.221356310000000, 0.281924540000000, 0.641027860000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.778643690000000, 0.718075460000000, 0.358972140000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.743523680000000, 0.094243670000000, 0.901105790000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.177250156747576, 0.000000000000000, 0.002569497305502 ] # a* - [ 0.000000000000000, 0.083170822743868, 0.000000000000000 ] # b* - [ -0.002111067272596, 0.000000000000000, 0.125159740651141 ] # c*unit_cell: lattice: - [ 5.640364820000000, 0.000000000000000, 0.095135940000000 ] # a - [ 0.000000000000000, 12.023447250000000, 0.000000000000000 ] # b - [ -0.115795240000000, 0.000000000000000, 7.987836530000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.261290360000000, 0.075572060000000, 0.368311280000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.738709640000000, 0.924427940000000, 0.631688720000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.261290360000000, 0.424427940000000, 0.868311280000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.738709640000000, 0.575572060000000, 0.131688720000000 ] mass: 107.868200 reduced_to: 4 - symbol: Sb # 5 coordinates: [ 0.241762280000000, 0.744517630000000, 0.371410470000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.241762280000000, 0.755482370000000, 0.871410470000000 ] mass: 121.760000 reduced_to: 6 - symbol: Sb # 7 coordinates: [ 0.758237720000000, 0.255482370000000, 0.628589530000000 ] mass: 121.760000 reduced_to: 7 - symbol: Sb # 8 coordinates: [ 0.758237720000000, 0.244517630000000, 0.128589530000000 ] mass: 121.760000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.753841260000000, 0.581257180000000, 0.657114920000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.246158740000000, 0.418742820000000, 0.342885080000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.246158740000000, 0.081257180000000, 0.842885080000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.753841260000000, 0.918742820000000, 0.157114920000000 ] mass: 207.200000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.254037780000000, 0.910503410000000, 0.563609400000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.743523680000000, 0.405756330000000, 0.401105790000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.778643690000000, 0.781924540000000, 0.858972140000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.254037780000000, 0.589496590000000, 0.063609400000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.256476320000000, 0.594243670000000, 0.598894210000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.256476320000000, 0.905756330000000, 0.098894210000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.745962220000000, 0.410503410000000, 0.936390600000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.221356310000000, 0.218075460000000, 0.141027860000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.745962220000000, 0.089496590000000, 0.436390600000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.221356310000000, 0.281924540000000, 0.641027860000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.778643690000000, 0.718075460000000, 0.358972140000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.743523680000000, 0.094243670000000, 0.901105790000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 16.921094459999999, 0.000000000000000, 0.285407820000000 ] # a - [ 0.000000000000000, 12.023447250000000, 0.000000000000000 ] # b - [ -0.231590480000000, 0.000000000000000, 15.975673060000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.087096786666667, 0.075572060000000, 0.184155640000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.420430120000000, 0.075572060000000, 0.184155640000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.753763453333333, 0.075572060000000, 0.184155640000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.087096786666667, 0.075572060000000, 0.684155640000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.420430120000000, 0.075572060000000, 0.684155640000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.753763453333333, 0.075572060000000, 0.684155640000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.246236546666667, 0.924427940000000, 0.315844360000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.579569880000000, 0.924427940000000, 0.315844360000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 9 coordinates: [ 0.912903213333333, 0.924427940000000, 0.315844360000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 10 coordinates: [ 0.246236546666667, 0.924427940000000, 0.815844360000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 11 coordinates: [ 0.579569880000000, 0.924427940000000, 0.815844360000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 12 coordinates: [ 0.912903213333333, 0.924427940000000, 0.815844360000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 13 coordinates: [ 0.087096786666667, 0.424427940000000, 0.434155640000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.420430120000000, 0.424427940000000, 0.434155640000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 15 coordinates: [ 0.753763453333333, 0.424427940000000, 0.434155640000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 16 coordinates: [ 0.087096786666667, 0.424427940000000, 0.934155640000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 17 coordinates: [ 0.420430120000000, 0.424427940000000, 0.934155640000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 18 coordinates: [ 0.753763453333333, 0.424427940000000, 0.934155640000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 19 coordinates: [ 0.246236546666667, 0.575572060000000, 0.065844360000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 20 coordinates: [ 0.579569880000000, 0.575572060000000, 0.065844360000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 21 coordinates: [ 0.912903213333333, 0.575572060000000, 0.065844360000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 22 coordinates: [ 0.246236546666667, 0.575572060000000, 0.565844360000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 23 coordinates: [ 0.579569880000000, 0.575572060000000, 0.565844360000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 24 coordinates: [ 0.912903213333333, 0.575572060000000, 0.565844360000000 ] mass: 107.868200 reduced_to: 19 - symbol: Sb # 25 coordinates: [ 0.080587426666667, 0.744517630000000, 0.185705235000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.413920760000000, 0.744517630000000, 0.185705235000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 27 coordinates: [ 0.747254093333333, 0.744517630000000, 0.185705235000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 28 coordinates: [ 0.080587426666667, 0.744517630000000, 0.685705235000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 29 coordinates: [ 0.413920760000000, 0.744517630000000, 0.685705235000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 30 coordinates: [ 0.747254093333333, 0.744517630000000, 0.685705235000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 31 coordinates: [ 0.080587426666667, 0.755482370000000, 0.435705235000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 32 coordinates: [ 0.413920760000000, 0.755482370000000, 0.435705235000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 33 coordinates: [ 0.747254093333333, 0.755482370000000, 0.435705235000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 34 coordinates: [ 0.080587426666667, 0.755482370000000, 0.935705235000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 35 coordinates: [ 0.413920760000000, 0.755482370000000, 0.935705235000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 36 coordinates: [ 0.747254093333333, 0.755482370000000, 0.935705235000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 37 coordinates: [ 0.252745906666667, 0.255482370000000, 0.314294765000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 38 coordinates: [ 0.586079240000000, 0.255482370000000, 0.314294765000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 39 coordinates: [ 0.919412573333333, 0.255482370000000, 0.314294765000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 40 coordinates: [ 0.252745906666667, 0.255482370000000, 0.814294765000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 41 coordinates: [ 0.586079240000000, 0.255482370000000, 0.814294765000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 42 coordinates: [ 0.919412573333333, 0.255482370000000, 0.814294765000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 43 coordinates: [ 0.252745906666667, 0.244517630000000, 0.064294765000000 ] mass: 121.760000 reduced_to: 43 - symbol: Sb # 44 coordinates: [ 0.586079240000000, 0.244517630000000, 0.064294765000000 ] mass: 121.760000 reduced_to: 43 - symbol: Sb # 45 coordinates: [ 0.919412573333333, 0.244517630000000, 0.064294765000000 ] mass: 121.760000 reduced_to: 43 - symbol: Sb # 46 coordinates: [ 0.252745906666667, 0.244517630000000, 0.564294765000000 ] mass: 121.760000 reduced_to: 43 - symbol: Sb # 47 coordinates: [ 0.586079240000000, 0.244517630000000, 0.564294765000000 ] mass: 121.760000 reduced_to: 43 - symbol: Sb # 48 coordinates: [ 0.919412573333333, 0.244517630000000, 0.564294765000000 ] mass: 121.760000 reduced_to: 43 - symbol: Pb # 49 coordinates: [ 0.251280420000000, 0.581257180000000, 0.328557460000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 50 coordinates: [ 0.584613753333333, 0.581257180000000, 0.328557460000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 51 coordinates: [ 0.917947086666667, 0.581257180000000, 0.328557460000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 52 coordinates: [ 0.251280420000000, 0.581257180000000, 0.828557460000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 53 coordinates: [ 0.584613753333333, 0.581257180000000, 0.828557460000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 54 coordinates: [ 0.917947086666667, 0.581257180000000, 0.828557460000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 55 coordinates: [ 0.082052913333333, 0.418742820000000, 0.171442540000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 56 coordinates: [ 0.415386246666667, 0.418742820000000, 0.171442540000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 57 coordinates: [ 0.748719580000000, 0.418742820000000, 0.171442540000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 58 coordinates: [ 0.082052913333333, 0.418742820000000, 0.671442540000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 59 coordinates: [ 0.415386246666667, 0.418742820000000, 0.671442540000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 60 coordinates: [ 0.748719580000000, 0.418742820000000, 0.671442540000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 61 coordinates: [ 0.082052913333333, 0.081257180000000, 0.421442540000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 62 coordinates: [ 0.415386246666667, 0.081257180000000, 0.421442540000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 63 coordinates: [ 0.748719580000000, 0.081257180000000, 0.421442540000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 64 coordinates: [ 0.082052913333333, 0.081257180000000, 0.921442540000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 65 coordinates: [ 0.415386246666667, 0.081257180000000, 0.921442540000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 66 coordinates: [ 0.748719580000000, 0.081257180000000, 0.921442540000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 67 coordinates: [ 0.251280420000000, 0.918742820000000, 0.078557460000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 68 coordinates: [ 0.584613753333333, 0.918742820000000, 0.078557460000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 69 coordinates: [ 0.917947086666667, 0.918742820000000, 0.078557460000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 70 coordinates: [ 0.251280420000000, 0.918742820000000, 0.578557460000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 71 coordinates: [ 0.584613753333333, 0.918742820000000, 0.578557460000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 72 coordinates: [ 0.917947086666667, 0.918742820000000, 0.578557460000000 ] mass: 207.200000 reduced_to: 67 - symbol: S # 73 coordinates: [ 0.084679260000000, 0.910503410000000, 0.281804700000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.418012593333333, 0.910503410000000, 0.281804700000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.751345926666667, 0.910503410000000, 0.281804700000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.084679260000000, 0.910503410000000, 0.781804700000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.418012593333333, 0.910503410000000, 0.781804700000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.751345926666667, 0.910503410000000, 0.781804700000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.247841226666667, 0.405756330000000, 0.200552895000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 80 coordinates: [ 0.581174560000000, 0.405756330000000, 0.200552895000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 81 coordinates: [ 0.914507893333333, 0.405756330000000, 0.200552895000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 82 coordinates: [ 0.247841226666667, 0.405756330000000, 0.700552895000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 83 coordinates: [ 0.581174560000000, 0.405756330000000, 0.700552895000000 ] mass: 32.065000 reduced_to: 79 - 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