# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e5e0d5cb-8884-45ac-97bf-e7b3eec906d5/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 CsSmGeS4 / P2_12_12_1 (19) / materials id 556979](https://mdr.nims.go.jp/datasets/3a9600b6-75a7-481b-8136-327a6487bb48) ## 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: "P2_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.475183110000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.719847850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.655177490000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.977789760000000, 0.493955010000000, 0.531624480000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.022210240000000, 0.993955010000000, 0.968375520000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.522210240000000, 0.506044990000000, 0.031624480000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.477789760000000, 0.006044990000000, 0.468375520000000 ] mass: 132.905452 - symbol: Sm # 5 coordinates: [ 0.206192100000000, 0.981468990000000, 0.227096980000000 ] mass: 150.360000 - symbol: Sm # 6 coordinates: [ 0.293807900000000, 0.018531010000000, 0.727096980000000 ] mass: 150.360000 - symbol: Sm # 7 coordinates: [ 0.706192100000000, 0.518531010000000, 0.772903020000000 ] mass: 150.360000 - symbol: Sm # 8 coordinates: [ 0.793807900000000, 0.481468990000000, 0.272903020000000 ] mass: 150.360000 - symbol: Ge # 9 coordinates: [ 0.708273870000000, 0.015387510000000, 0.166320380000000 ] mass: 72.640000 - 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[ 0.000000000000000, 0.148812893137156, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.056640608714719 ] # c*unit_cell: lattice: - [ 6.475183110000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.719847850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.655177490000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.977789760000000, 0.493955010000000, 0.531624480000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.022210240000000, 0.993955010000000, 0.968375520000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.522210240000000, 0.506044990000000, 0.031624480000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.477789760000000, 0.006044990000000, 0.468375520000000 ] mass: 132.905452 reduced_to: 4 - symbol: Sm # 5 coordinates: [ 0.206192100000000, 0.981468990000000, 0.227096980000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.293807900000000, 0.018531010000000, 0.727096980000000 ] mass: 150.360000 reduced_to: 6 - symbol: Sm # 7 coordinates: [ 0.706192100000000, 0.518531010000000, 0.772903020000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 8 coordinates: [ 0.793807900000000, 0.481468990000000, 0.272903020000000 ] mass: 150.360000 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.708273870000000, 0.015387510000000, 0.166320380000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.208273870000000, 0.484612490000000, 0.833679620000000 ] mass: 72.640000 reduced_to: 10 - symbol: Ge # 11 coordinates: [ 0.291726130000000, 0.515387510000000, 0.333679620000000 ] mass: 72.640000 reduced_to: 11 - symbol: Ge # 12 coordinates: [ 0.791726130000000, 0.984612490000000, 0.666320380000000 ] mass: 72.640000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.397713000000000, 0.581552240000000, 0.217091590000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.099096570000000, 0.243706400000000, 0.346324250000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.897713000000000, 0.918447760000000, 0.782908410000000 ] mass: 32.065000 reduced_to: 15 - 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symbol: S # 25 coordinates: [ 0.102287000000000, 0.418447760000000, 0.717091590000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.061038750000000, 0.987814520000000, 0.591618920000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.938961250000000, 0.487814520000000, 0.908381080000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.561038750000000, 0.512185480000000, 0.408381080000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 12.950366219999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.439695700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.655177490000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.488894880000000, 0.246977505000000, 0.531624480000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.988894880000000, 0.246977505000000, 0.531624480000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.488894880000000, 0.746977505000000, 0.531624480000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.988894880000000, 0.746977505000000, 0.531624480000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.011105120000000, 0.496977505000000, 0.968375520000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.511105120000000, 0.496977505000000, 0.968375520000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.011105120000000, 0.996977505000000, 0.968375520000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.511105120000000, 0.996977505000000, 0.968375520000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.261105120000000, 0.253022495000000, 0.031624480000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.761105120000000, 0.253022495000000, 0.031624480000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.261105120000000, 0.753022495000000, 0.031624480000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.761105120000000, 0.753022495000000, 0.031624480000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.238894880000000, 0.003022495000000, 0.468375520000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.738894880000000, 0.003022495000000, 0.468375520000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.238894880000000, 0.503022495000000, 0.468375520000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.738894880000000, 0.503022495000000, 0.468375520000000 ] mass: 132.905452 reduced_to: 13 - symbol: Sm # 17 coordinates: [ 0.103096050000000, 0.490734495000000, 0.227096980000000 ] mass: 150.360000 reduced_to: 17 - symbol: Sm # 18 coordinates: [ 0.603096050000000, 0.490734495000000, 0.227096980000000 ] mass: 150.360000 reduced_to: 17 - symbol: Sm # 19 coordinates: [ 0.103096050000000, 0.990734495000000, 0.227096980000000 ] mass: 150.360000 reduced_to: 17 - symbol: Sm # 20 coordinates: [ 0.603096050000000, 0.990734495000000, 0.227096980000000 ] mass: 150.360000 reduced_to: 17 - symbol: Sm # 21 coordinates: [ 0.146903950000000, 0.009265505000000, 0.727096980000000 ] mass: 150.360000 reduced_to: 21 - 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symbol: Sm # 31 coordinates: [ 0.396903950000000, 0.740734495000000, 0.272903020000000 ] mass: 150.360000 reduced_to: 29 - symbol: Sm # 32 coordinates: [ 0.896903950000000, 0.740734495000000, 0.272903020000000 ] mass: 150.360000 reduced_to: 29 - symbol: Ge # 33 coordinates: [ 0.354136935000000, 0.007693755000000, 0.166320380000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 34 coordinates: [ 0.854136935000000, 0.007693755000000, 0.166320380000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 35 coordinates: [ 0.354136935000000, 0.507693755000000, 0.166320380000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 36 coordinates: [ 0.854136935000000, 0.507693755000000, 0.166320380000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 37 coordinates: [ 0.104136935000000, 0.242306245000000, 0.833679620000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 38 coordinates: [ 0.604136935000000, 0.242306245000000, 0.833679620000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 39 coordinates: [ 0.104136935000000, 0.742306245000000, 0.833679620000000 ] mass: 72.640000 reduced_to: 37 - 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symbol: S # 94 coordinates: [ 0.801143500000000, 0.040776120000000, 0.282908410000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.301143500000000, 0.540776120000000, 0.282908410000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.801143500000000, 0.540776120000000, 0.282908410000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.051143500000000, 0.209223880000000, 0.717091590000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.551143500000000, 0.209223880000000, 0.717091590000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.051143500000000, 0.709223880000000, 0.717091590000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.551143500000000, 0.709223880000000, 0.717091590000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.030519375000000, 0.493907260000000, 0.591618920000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.530519375000000, 0.493907260000000, 0.591618920000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 103 coordinates: [ 0.030519375000000, 0.993907260000000, 0.591618920000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.530519375000000, 0.993907260000000, 0.591618920000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.469480625000000, 0.243907260000000, 0.908381080000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.969480625000000, 0.243907260000000, 0.908381080000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.469480625000000, 0.743907260000000, 0.908381080000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.969480625000000, 0.743907260000000, 0.908381080000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.280519375000000, 0.256092740000000, 0.408381080000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.780519375000000, 0.256092740000000, 0.408381080000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.280519375000000, 0.756092740000000, 0.408381080000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.780519375000000, 0.756092740000000, 0.408381080000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (Cs) - [ 1.173315980000000, 0.005652980000000, 0.003182980000000 ] - [ 0.017219180000000, 1.317841940000000, -0.036763850000000 ] - [ -0.005816750000000, -0.054386800000000, 1.965059660000000 ]- # 2 (Cs) - [ 1.173315980000000, -0.005652980000000, 0.003182980000000 ] - [ -0.017219180000000, 1.317841940000000, 0.036763850000000 ] - [ -0.005816750000000, 0.054386800000000, 1.965059660000000 ]- # 3 (Cs) - [ 1.173315980000000, 0.005652980000000, -0.003182980000000 ] - [ 0.017219180000000, 1.317841940000000, 0.036763850000000 ] - [ 0.005816750000000, 0.054386800000000, 1.965059660000000 ]- # 4 (Cs) - [ 1.173315980000000, -0.005652980000000, -0.003182980000000 ] - [ -0.017219180000000, 1.317841940000000, -0.036763850000000 ] - [ 0.005816750000000, -0.054386800000000, 1.965059660000000 ]- # 5 (Sm) - [ 4.438514700000000, 0.040013880000000, 0.207000980000000 ] - [ 0.018813810000000, 3.680632650000000, 0.103716090000000 ] - [ -0.076187940000000, -0.155535640000000, 2.095232590000000 ]- # 6 (Sm) - [ 4.438514700000000, 0.040013880000000, -0.207000980000000 ] - [ 0.018813810000000, 3.680632650000000, -0.103716090000000 ] - [ 0.076187940000000, 0.155535640000000, 2.095232590000000 ]- # 7 (Sm) - [ 4.438514700000000, -0.040013880000000, -0.207000980000000 ] - [ -0.018813810000000, 3.680632650000000, 0.103716090000000 ] - [ 0.076187940000000, -0.155535640000000, 2.095232590000000 ]- # 8 (Sm) - [ 4.438514700000000, -0.040013880000000, 0.207000980000000 ] - [ -0.018813810000000, 3.680632650000000, -0.103716090000000 ] - [ -0.076187940000000, 0.155535640000000, 2.095232590000000 ]- # 9 (Ge) - [ 2.985111390000000, -0.031912570000000, -0.039865680000000 ] - [ 0.017573900000000, 2.573224880000000, 0.419861800000000 ] - [ 0.286849600000000, 0.048600810000000, 1.538403350000000 ]- # 10 (Ge) - [ 2.985111390000000, 0.031912570000000, 0.039865680000000 ] - [ -0.017573900000000, 2.573224880000000, 0.419861800000000 ] - [ -0.286849600000000, 0.048600810000000, 1.538403350000000 ]- # 11 (Ge) - [ 2.985111390000000, 0.031912570000000, -0.039865680000000 ] - [ -0.017573900000000, 2.573224880000000, -0.419861800000000 ] - [ 0.286849600000000, -0.048600810000000, 1.538403350000000 ]- # 12 (Ge) - [ 2.985111390000000, -0.031912570000000, 0.039865680000000 ] - [ 0.017573900000000, 2.573224880000000, -0.419861800000000 ] - [ -0.286849600000000, -0.048600810000000, 1.538403350000000 ]- # 13 (S) - [ -2.318983710000000, 0.432731090000000, 0.190257840000000 ] - [ 0.418450550000000, -1.785803200000000, 0.408941520000000 ] - [ 0.114467310000000, 0.187699260000000, -1.351342940000000 ]- # 14 (S) - [ -1.984599270000000, -0.013976870000000, -0.209983100000000 ] - [ -0.146699780000000, -2.393786100000000, -0.318900110000000 ] - [ -0.096654660000000, -0.170911850000000, -1.183646940000000 ]- # 15 (S) - [ -2.318983710000000, -0.432731090000000, -0.190257840000000 ] - [ -0.418450550000000, -1.785803200000000, 0.408941520000000 ] - [ -0.114467310000000, 0.187699260000000, -1.351342940000000 ]- # 16 (S) - [ -1.984599270000000, -0.013976870000000, 0.209983100000000 ] - [ -0.146699780000000, -2.393786100000000, 0.318900110000000 ] - [ 0.096654660000000, 0.170911850000000, -1.183646940000000 ]- # 17 (S) - [ -1.954050460000000, 0.016525790000000, 0.004564490000000 ] - [ -0.121829390000000, -2.236337050000000, -0.179450090000000 ] - [ -0.018871390000000, -0.044847540000000, -1.267505260000000 ]- # 18 (S) - [ -1.984599270000000, 0.013976870000000, -0.209983100000000 ] - [ 0.146699780000000, -2.393786100000000, 0.318900110000000 ] - [ -0.096654660000000, 0.170911850000000, -1.183646940000000 ]- # 19 (S) - [ -1.984599270000000, 0.013976870000000, 0.209983100000000 ] - [ 0.146699780000000, -2.393786100000000, -0.318900110000000 ] - [ 0.096654660000000, -0.170911850000000, -1.183646940000000 ]- # 20 (S) - [ -1.954050460000000, -0.016525790000000, -0.004564490000000 ] - [ 0.121829390000000, -2.236337050000000, -0.179450090000000 ] - [ 0.018871390000000, -0.044847540000000, -1.267505260000000 ]- # 21 (S) - [ -1.954050460000000, 0.016525790000000, -0.004564490000000 ] - [ -0.121829390000000, -2.236337050000000, 0.179450090000000 ] - [ 0.018871390000000, 0.044847540000000, -1.267505260000000 ]- # 22 (S) - [ -2.339308610000000, -0.086826970000000, -0.153117440000000 ] - [ -0.108766060000000, -1.155773140000000, 0.038821810000000 ] - [ -0.314125100000000, 0.090127240000000, -1.796200460000000 ]- # 23 (S) - [ -1.954050460000000, -0.016525790000000, 0.004564490000000 ] - [ 0.121829390000000, -2.236337050000000, 0.179450090000000 ] - [ -0.018871390000000, 0.044847540000000, -1.267505260000000 ]- # 24 (S) - [ -2.318983710000000, -0.432731090000000, 0.190257840000000 ] - [ -0.418450550000000, -1.785803200000000, -0.408941520000000 ] - [ 0.114467310000000, -0.187699260000000, -1.351342940000000 ]- # 25 (S) - [ -2.318983710000000, 0.432731090000000, -0.190257840000000 ] - [ 0.418450550000000, -1.785803200000000, -0.408941520000000 ] - 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