# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1937267b-a39f-4928-b9ee-4b7b5c9c7994/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 Cs2Ti(Si2O5)3 / Cc (9) / materials id 6748](https://mdr.nims.go.jp/datasets/3f3991c0-8774-4311-aa0c-daa8c2570669)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  60</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   4</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell O Si Ti Cs   1.0    13.0125444500000000    0.0000000000000000    0.0190097800000000     0.0000000000000000    7.5016853599999997    0.0000000000000000    -4.1241554599999999    0.0000000000000000   14.7075238800000001 O Si Ti Cs  60  24   4   8Direct   0.1913174400000000  0.2415506000000000  0.9731543700000000   0.1913174400000000  0.7584493999999999  0.4731543700000000   0.0895167800000000  0.3900506600000000  0.8113192499999999   0.0895167800000000  0.6099493400000000  0.3113192500000000   0.5589723600000001  0.5293884000000000  0.8437001100000000   0.5589723600000001  0.4706116000000000  0.3437001100000000   0.0216151300000000  0.4829763700000000  0.9576649500000000   0.0216151300000000  0.5170236300000000  0.4576649500000000   0.9836938400000000  0.2127088600000000  0.5295417800000000   0.9836938400000000  0.7872911400000000  0.0295417800000000   0.8933916700000000  0.2680130500000000  0.8280737700000000   0.8933916700000000  0.7319869500000000 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0.9855719500000000  0.5257035100000000   0.3542696300000000  0.0144280500000000  0.0257035100000000   0.3013202700000000  0.7895125800000000  0.6497246900000000   0.3013202700000000  0.2104874200000000  0.1497246900000000   0.4977205000000000  0.6330860000000000  0.9986076800000000   0.4977205000000000  0.3669140000000000  0.4986076800000000   0.5039582400000000  0.7879517700000001  0.2574494100000000   0.5039582400000000  0.2120482300000000  0.7574494100000000   0.5516709300000000  0.0116859000000000  0.1373290800000000   0.5516709300000000  0.9883141000000000  0.6373290800000000   0.0489314100000000  0.0053927900000000  0.1695384800000000   0.0489314100000000  0.9946072100000000  0.6695384799999999   0.1768578100000000  0.0553535800000000  0.5685005400000001   0.1768578100000000  0.9446464200000000  0.0685005400000000   0.7037517099999999  0.8610162600000000  0.2625171300000000   0.7037517099999999  0.1389837400000000  0.7625171300000000   0.9798428900000000  0.4305224100000000  0.5373707300000000   0.9798428900000000  0.5694775900000000  0.0373707300000000   0.3182680500000000  0.6694667700000000  0.7410377900000000   0.3182680500000000  0.3305332300000000  0.2410377900000000   0.7535446500000000  0.3893867900000000  0.5526205300000000   0.7535446500000000  0.6106132100000000  0.0526205300000000   0.0840170100000000  0.5524018700000000  0.7425123700000000   0.0840170100000000  0.4475981300000000  0.2425123700000000   0.5490185599999999  0.4709094100000000  0.0640374700000000   0.5490185599999999  0.5290905900000000  0.5640374699999999   0.9984824100000000  0.9305799000000000  0.7512556100000000   0.9984824100000000  0.0694201000000000  0.2512556100000000   0.4798428900000000  0.9305224100000000  0.5373707300000000   0.4798428900000000  0.0694775900000000  0.0373707300000000   0.8182680500000000  0.1694667700000000  0.7410377900000000   0.8182680500000000  0.8305332300000000  0.2410377900000000   0.2535446500000000  0.8893867900000000  0.5526205300000000   0.2535446500000000  0.1106132100000000  0.0526205300000000   0.5840170099999999  0.0524018700000000  0.7425123700000000   0.5840170099999999  0.9475981300000000  0.2425123700000000   0.0490185600000000  0.9709094100000000  0.0640374700000000   0.0490185600000000  0.0290905900000000  0.5640374699999999   0.4984824100000000  0.4305799000000000  0.7512556100000000   0.4984824100000000  0.5694201000000000  0.2512556100000000   0.0398277400000000  0.2595328700000000  0.9015779300000000   0.0398277400000000  0.7404671300000000  0.4015779300000000   0.5398277400000000  0.7595328700000000  0.9015779300000000   0.5398277400000000  0.2404671300000000  0.4015779300000000   0.7792490500000000  0.3652491900000000  0.3062756000000000   0.7792490500000000  0.6347508100000000  0.8062756000000000   0.2590597500000000  0.6248687300000000  0.9784942599999999   0.2590597500000000  0.3751312700000000  0.4784942600000000   0.2792490500000000  0.8652491900000000  0.3062756000000000   0.2792490500000000  0.1347508100000000  0.8062756000000000   0.7590597500000000  0.1248687300000000  0.9784942599999999   0.7590597500000000  0.8751312700000000  0.4784942600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000