# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1846f419-bd02-4ae2-a4a8-a2c5a00cb808/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 Dy4(SiS4)3 / P2_1/c (14) / materials id 10771](https://mdr.nims.go.jp/datasets/e1539253-335e-4188-99f8-40df1bd9a194) ## 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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.740025800000000, 0.000000000000000, -0.058685630000000 ] # a - [ 0.000000000000000, 10.845943940000000, 0.000000000000000 ] # b - [ -5.994963600000000, 0.000000000000000, 15.805182400000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.474835850000000, 0.214960950000000, 0.266561790000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.525164150000000, 0.714960950000000, 0.233438210000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.525164150000000, 0.785039050000000, 0.733438210000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.474835850000000, 0.285039050000000, 0.766561790000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.758546420000000, 0.382651180000000, 0.560032360000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.241453580000000, 0.882651180000000, 0.939967640000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.241453580000000, 0.617348820000000, 0.439967640000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.758546420000000, 0.117348820000000, 0.060032360000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.103558500000000, 0.054413890000000, 0.382912360000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.896441500000000, 0.554413890000000, 0.117087640000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.896441500000000, 0.945586110000000, 0.617087640000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.103558500000000, 0.445586110000000, 0.882912360000000 ] mass: 28.085500 - symbol: S # 13 coordinates: [ 0.570003140000000, 0.039086770000000, 0.312087540000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.429996860000000, 0.539086770000000, 0.187912460000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.429996860000000, 0.960913230000000, 0.687912460000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.570003140000000, 0.460913230000000, 0.812087540000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.683303580000000, 0.560969640000000, 0.526957400000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.316696420000000, 0.060969640000000, 0.973042600000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.316696420000000, 0.439030360000000, 0.473042600000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.683303580000000, 0.939030360000000, 0.026957400000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.021439840000000, 0.234171000000000, 0.373103290000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.978560160000000, 0.734171000000000, 0.126896710000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.978560160000000, 0.765829000000000, 0.626896710000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.021439840000000, 0.265829000000000, 0.873103290000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.686036080000000, 0.974523940000000, 0.521994550000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.313963920000000, 0.474523940000000, 0.978005450000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.313963920000000, 0.025476060000000, 0.478005450000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.686036080000000, 0.525476060000000, 0.021994550000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.120073140000000, 0.977498460000000, 0.270163660000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.879926860000000, 0.477498460000000, 0.229836340000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.879926860000000, 0.022501540000000, 0.729836340000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.120073140000000, 0.522501540000000, 0.770163660000000 ] mass: 32.065000 - symbol: S # 33 coordinates: [ 0.946455640000000, 0.935153750000000, 0.407174080000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.053544360000000, 0.435153750000000, 0.092825920000000 ] mass: 32.065000 - symbol: S # 35 coordinates: [ 0.053544360000000, 0.064846250000000, 0.592825920000000 ] mass: 32.065000 - symbol: S # 36 coordinates: [ 0.946455640000000, 0.564846250000000, 0.907174080000000 ] mass: 32.065000 - symbol: S # 37 coordinates: [ 0.963455860000000, 0.345083630000000, 0.552948040000000 ] mass: 32.065000 - symbol: S # 38 coordinates: [ 0.036544140000000, 0.845083630000000, 0.947051960000000 ] mass: 32.065000 - symbol: S # 39 coordinates: [ 0.036544140000000, 0.654916370000000, 0.447051960000000 ] mass: 32.065000 - symbol: S # 40 coordinates: [ 0.963455860000000, 0.154916370000000, 0.052948040000000 ] mass: 32.065000 - symbol: S # 41 coordinates: [ 0.594487450000000, 0.258513940000000, 0.484514400000000 ] mass: 32.065000 - symbol: S # 42 coordinates: [ 0.405512550000000, 0.758513940000000, 0.015485600000000 ] mass: 32.065000 - symbol: S # 43 coordinates: [ 0.405512550000000, 0.741486060000000, 0.515485600000000 ] mass: 32.065000 - symbol: S # 44 coordinates: [ 0.594487450000000, 0.241486060000000, 0.984514400000000 ] mass: 32.065000 - symbol: S # 45 coordinates: [ 0.660808780000000, 0.337056250000000, 0.313591010000000 ] mass: 32.065000 - symbol: S # 46 coordinates: [ 0.339191220000000, 0.837056250000000, 0.186408990000000 ] mass: 32.065000 - symbol: S # 47 coordinates: [ 0.339191220000000, 0.662943750000000, 0.686408990000000 ] mass: 32.065000 - symbol: S # 48 coordinates: [ 0.660808780000000, 0.162943750000000, 0.813591010000000 ] mass: 32.065000 - symbol: S # 49 coordinates: [ 0.612191390000000, 0.712904580000000, 0.366668870000000 ] mass: 32.065000 - symbol: S # 50 coordinates: [ 0.387808610000000, 0.212904580000000, 0.133331130000000 ] mass: 32.065000 - symbol: S # 51 coordinates: [ 0.387808610000000, 0.287095420000000, 0.633331130000000 ] mass: 32.065000 - symbol: S # 52 coordinates: [ 0.612191390000000, 0.787095420000000, 0.866668870000000 ] mass: 32.065000 - symbol: S # 53 coordinates: [ 0.236608740000000, 0.653126220000000, 0.314396030000000 ] mass: 32.065000 - symbol: S # 54 coordinates: [ 0.763391260000000, 0.153126220000000, 0.185603970000000 ] mass: 32.065000 - symbol: S # 55 coordinates: [ 0.763391260000000, 0.346873780000000, 0.685603970000000 ] mass: 32.065000 - symbol: S # 56 coordinates: [ 0.236608740000000, 0.846873780000000, 0.814396030000000 ] mass: 32.065000 - symbol: S # 57 coordinates: [ 0.311151660000000, 0.276369040000000, 0.311657930000000 ] mass: 32.065000 - symbol: S # 58 coordinates: [ 0.688848340000000, 0.776369040000000, 0.188342070000000 ] mass: 32.065000 - symbol: S # 59 coordinates: [ 0.688848340000000, 0.723630960000000, 0.688342070000000 ] mass: 32.065000 - symbol: S # 60 coordinates: [ 0.311151660000000, 0.223630960000000, 0.811657930000000 ] mass: 32.065000 - symbol: Dy # 61 coordinates: [ 0.029516970000000, 0.262732410000000, 0.209878660000000 ] mass: 162.500000 - symbol: Dy # 62 coordinates: [ 0.970483030000000, 0.762732410000000, 0.290121340000000 ] mass: 162.500000 - symbol: Dy # 63 coordinates: [ 0.970483030000000, 0.737267590000000, 0.790121340000000 ] mass: 162.500000 - symbol: Dy # 64 coordinates: [ 0.029516970000000, 0.237267590000000, 0.709878660000000 ] mass: 162.500000 - symbol: Dy # 65 coordinates: [ 0.399050330000000, 0.874885230000000, 0.368514590000000 ] mass: 162.500000 - symbol: Dy # 66 coordinates: [ 0.600949670000000, 0.374885230000000, 0.131485410000000 ] mass: 162.500000 - symbol: Dy # 67 coordinates: [ 0.600949670000000, 0.125114770000000, 0.631485410000000 ] mass: 162.500000 - symbol: Dy # 68 coordinates: [ 0.399050330000000, 0.625114770000000, 0.868514590000000 ] mass: 162.500000 - symbol: Dy # 69 coordinates: [ 0.815957500000000, 0.151556950000000, 0.440796840000000 ] mass: 162.500000 - symbol: Dy # 70 coordinates: [ 0.184042500000000, 0.651556950000000, 0.059203160000000 ] mass: 162.500000 - symbol: Dy # 71 coordinates: [ 0.184042500000000, 0.848443050000000, 0.559203160000000 ] mass: 162.500000 - symbol: Dy # 72 coordinates: [ 0.815957500000000, 0.348443050000000, 0.940796840000000 ] mass: 162.500000 - symbol: Dy # 73 coordinates: [ 0.483933580000000, 0.483215870000000, 0.374574940000000 ] mass: 162.500000 - symbol: Dy # 74 coordinates: [ 0.516066420000000, 0.983215870000000, 0.125425060000000 ] mass: 162.500000 - symbol: Dy # 75 coordinates: [ 0.516066420000000, 0.516784130000000, 0.625425060000000 ] mass: 162.500000 - symbol: Dy # 76 coordinates: [ 0.483933580000000, 0.016784130000000, 0.874574940000000 ] mass: 162.500000 reciprocal_lattice: # without 2pi - [ 0.102904308159496, 0.000000000000000, 0.039031981162037 ] # a* - [ 0.000000000000000, 0.092200365918543, 0.000000000000000 ] # b* - [ 0.000382090127227, 0.000000000000000, 0.063415314739085 ] # c*unit_cell: lattice: - [ 9.740025800000000, 0.000000000000000, -0.058685630000000 ] # a - [ 0.000000000000000, 10.845943940000000, 0.000000000000000 ] # b - [ -5.994963600000000, 0.000000000000000, 15.805182400000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.474835850000000, 0.214960950000000, 0.266561790000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.525164150000000, 0.714960950000000, 0.233438210000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.525164150000000, 0.785039050000000, 0.733438210000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.474835850000000, 0.285039050000000, 0.766561790000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.758546420000000, 0.382651180000000, 0.560032360000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.241453580000000, 0.882651180000000, 0.939967640000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.241453580000000, 0.617348820000000, 0.439967640000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.758546420000000, 0.117348820000000, 0.060032360000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.103558500000000, 0.054413890000000, 0.382912360000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.896441500000000, 0.554413890000000, 0.117087640000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.896441500000000, 0.945586110000000, 0.617087640000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.103558500000000, 0.445586110000000, 0.882912360000000 ] mass: 28.085500 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.570003140000000, 0.039086770000000, 0.312087540000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.429996860000000, 0.539086770000000, 0.187912460000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.429996860000000, 0.960913230000000, 0.687912460000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.570003140000000, 0.460913230000000, 0.812087540000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.683303580000000, 0.560969640000000, 0.526957400000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.316696420000000, 0.060969640000000, 0.973042600000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.316696420000000, 0.439030360000000, 0.473042600000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.683303580000000, 0.939030360000000, 0.026957400000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.021439840000000, 0.234171000000000, 0.373103290000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.978560160000000, 0.734171000000000, 0.126896710000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.978560160000000, 0.765829000000000, 0.626896710000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.021439840000000, 0.265829000000000, 0.873103290000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.686036080000000, 0.974523940000000, 0.521994550000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.313963920000000, 0.474523940000000, 0.978005450000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.313963920000000, 0.025476060000000, 0.478005450000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.686036080000000, 0.525476060000000, 0.021994550000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.120073140000000, 0.977498460000000, 0.270163660000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.879926860000000, 0.477498460000000, 0.229836340000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.879926860000000, 0.022501540000000, 0.729836340000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.120073140000000, 0.522501540000000, 0.770163660000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.946455640000000, 0.935153750000000, 0.407174080000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.053544360000000, 0.435153750000000, 0.092825920000000 ] mass: 32.065000 reduced_to: 34 - 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symbol: S # 44 coordinates: [ 0.594487450000000, 0.241486060000000, 0.984514400000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.660808780000000, 0.337056250000000, 0.313591010000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.339191220000000, 0.837056250000000, 0.186408990000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.339191220000000, 0.662943750000000, 0.686408990000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.660808780000000, 0.162943750000000, 0.813591010000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.612191390000000, 0.712904580000000, 0.366668870000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.387808610000000, 0.212904580000000, 0.133331130000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.387808610000000, 0.287095420000000, 0.633331130000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.612191390000000, 0.787095420000000, 0.866668870000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.236608740000000, 0.653126220000000, 0.314396030000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.763391260000000, 0.153126220000000, 0.185603970000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 55 coordinates: [ 0.763391260000000, 0.346873780000000, 0.685603970000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.236608740000000, 0.846873780000000, 0.814396030000000 ] mass: 32.065000 reduced_to: 56 - symbol: S # 57 coordinates: [ 0.311151660000000, 0.276369040000000, 0.311657930000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.688848340000000, 0.776369040000000, 0.188342070000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 59 coordinates: [ 0.688848340000000, 0.723630960000000, 0.688342070000000 ] mass: 32.065000 reduced_to: 59 - symbol: S # 60 coordinates: [ 0.311151660000000, 0.223630960000000, 0.811657930000000 ] mass: 32.065000 reduced_to: 60 - symbol: Dy # 61 coordinates: [ 0.029516970000000, 0.262732410000000, 0.209878660000000 ] mass: 162.500000 reduced_to: 61 - symbol: Dy # 62 coordinates: [ 0.970483030000000, 0.762732410000000, 0.290121340000000 ] mass: 162.500000 reduced_to: 62 - symbol: Dy # 63 coordinates: [ 0.970483030000000, 0.737267590000000, 0.790121340000000 ] mass: 162.500000 reduced_to: 63 - symbol: Dy # 64 coordinates: [ 0.029516970000000, 0.237267590000000, 0.709878660000000 ] mass: 162.500000 reduced_to: 64 - symbol: Dy # 65 coordinates: [ 0.399050330000000, 0.874885230000000, 0.368514590000000 ] mass: 162.500000 reduced_to: 65 - symbol: Dy # 66 coordinates: [ 0.600949670000000, 0.374885230000000, 0.131485410000000 ] mass: 162.500000 reduced_to: 66 - symbol: Dy # 67 coordinates: [ 0.600949670000000, 0.125114770000000, 0.631485410000000 ] mass: 162.500000 reduced_to: 67 - symbol: Dy # 68 coordinates: [ 0.399050330000000, 0.625114770000000, 0.868514590000000 ] mass: 162.500000 reduced_to: 68 - symbol: Dy # 69 coordinates: [ 0.815957500000000, 0.151556950000000, 0.440796840000000 ] mass: 162.500000 reduced_to: 69 - symbol: Dy # 70 coordinates: [ 0.184042500000000, 0.651556950000000, 0.059203160000000 ] mass: 162.500000 reduced_to: 70 - symbol: Dy # 71 coordinates: [ 0.184042500000000, 0.848443050000000, 0.559203160000000 ] mass: 162.500000 reduced_to: 71 - symbol: Dy # 72 coordinates: [ 0.815957500000000, 0.348443050000000, 0.940796840000000 ] mass: 162.500000 reduced_to: 72 - symbol: Dy # 73 coordinates: [ 0.483933580000000, 0.483215870000000, 0.374574940000000 ] mass: 162.500000 reduced_to: 73 - symbol: Dy # 74 coordinates: [ 0.516066420000000, 0.983215870000000, 0.125425060000000 ] mass: 162.500000 reduced_to: 74 - symbol: Dy # 75 coordinates: [ 0.516066420000000, 0.516784130000000, 0.625425060000000 ] mass: 162.500000 reduced_to: 75 - symbol: Dy # 76 coordinates: [ 0.483933580000000, 0.016784130000000, 0.874574940000000 ] mass: 162.500000 reduced_to: 76supercell: lattice: - [ 9.740025800000000, 0.000000000000000, -0.058685630000000 ] # a - [ 0.000000000000000, 10.845943940000000, 0.000000000000000 ] # b - [ -5.994963600000000, 0.000000000000000, 15.805182400000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.474835850000000, 0.214960950000000, 0.266561790000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.525164150000000, 0.714960950000000, 0.233438210000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.525164150000000, 0.785039050000000, 0.733438210000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.474835850000000, 0.285039050000000, 0.766561790000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.758546420000000, 0.382651180000000, 0.560032360000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.241453580000000, 0.882651180000000, 0.939967640000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.241453580000000, 0.617348820000000, 0.439967640000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.758546420000000, 0.117348820000000, 0.060032360000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.103558500000000, 0.054413890000000, 0.382912360000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.896441500000000, 0.554413890000000, 0.117087640000000 ] mass: 28.085500 reduced_to: 10 - 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