# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/55965ec2-a2f2-414e-a79f-2a6ca2349ed1/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 K2Ce(Si2O5)3 / C2/c (15) / materials id 557649](https://mdr.nims.go.jp/datasets/7ed84113-0edc-40f1-a2fd-a2366e10b83c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   4</c><c>Ce</c><c>    140.11500000</c><c>     12.00000000</c><c>  PAW_PBE Ce 23Dec2003                  </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>  60</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 K Ce Si O   1.0    17.7073784699999983    0.0000000000000000   -0.0117893500000000     0.0000000000000000    8.7656606299999993    0.0000000000000000    -7.9986515000000002    0.0000000000000000    8.8259052199999992 K Ce Si O   8   4  24  60Direct   0.9227536100000000  0.1738374200000000  0.0008094100000000   0.5772463900000000  0.6738374200000000  0.4991905900000000   0.0772463900000000  0.8261625800000000  0.9991905900000000   0.4227536100000000  0.3261625800000000  0.5008094100000000   0.4227536100000000  0.6738374200000000  0.0008094100000000   0.0772463900000000  0.1738374200000000  0.4991905900000000   0.5772463900000000  0.3261625800000000  0.9991905900000000   0.9227536100000000  0.8261625800000000  0.5008094100000000   0.0000000000000000  0.8338435500000000  0.2500000000000000   0.0000000000000000  0.1661564500000000  0.7500000000000000   0.5000000000000000  0.3338435500000000  0.2500000000000000   0.5000000000000000  0.6661564500000000  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0.4990768700000000   0.7433698799999999  0.3348936900000000  0.8025510499999999   0.9198498100000000  0.3512655600000000  0.7570051300000000   0.0903833300000000  0.1501920200000000  0.0009231300000000   0.7369300700000000  0.1307847800000000  0.6388005200000000   0.2022818300000000  0.4254395900000000  0.4436087500000000   0.2977181700000000  0.0745604100000000  0.5563912500000000   0.0943403200000000  0.6260192000000000  0.6537968500000000   0.9056596800000000  0.3739808000000000  0.3462031500000000   0.5000000000000000  0.8925500900000000  0.2500000000000000   0.4056596800000000  0.1260192000000000  0.8462031500000000   0.7433698799999999  0.6651063100000000  0.3025510500000000   0.5000000000000000  0.1074499100000000  0.7500000000000000   0.2630699300000000  0.1307847800000000  0.8611994800000000   0.5801501900000000  0.1487344400000000  0.2429948700000000   0.7369300700000000  0.8692152200000001  0.1388005200000000   0.4198498100000000  0.1487344400000000  0.2570051300000000   0.2566301200000000  0.3348936900000000  0.6974489500000001   0.7566301200000000  0.1651063100000000  0.1974489500000000   0.6057437800000001  0.5184793900000000  0.2927701800000000   0.7022818300000000  0.0745604100000000  0.9436087500000000   0.2977181700000000  0.9254395900000000  0.0563912500000000   0.5943403199999999  0.8739808000000000  0.1537968500000000   0.7630699300000000  0.3692152200000000  0.3611994800000000   0.4096166700000000  0.3498079800000000  0.9990768700000000   0.5801501900000000  0.8512655600000000  0.7429948700000000   0.3942562200000000  0.4815206100000000  0.7072298200000000   0.0903833300000000  0.8498079800000000  0.5009231300000000   0.3942562200000000  0.5184793900000000  0.2072298200000000   0.6057437800000001  0.4815206100000000  0.7927701800000000   0.9096166700000000  0.1501920200000000  0.4990768700000000   0.2433698800000000  0.8348936900000000  0.8025510499999999   0.4198498100000000  0.8512655600000000  0.7570051300000000   0.5903833300000000  0.6501920200000000  0.0009231300000000   0.2369300700000000  0.6307847799999999  0.6388005200000000   0.7022818300000000  0.9254395900000000  0.4436087500000000vasp-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     2     2 0.000 0.000 0.000