# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5f18a4e7-14cc-4fa2-af6a-2401a6a2b98c/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 Cs3TiF7 / P4/mbm (127) / materials id 12244](https://mdr.nims.go.jp/datasets/92fbba3d-03e4-43cf-8ad6-5a3bdc141e9f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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>  12</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell F Ti Cs   1.0     8.3813309100000009    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.3813309100000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.2389153400000001 F Ti Cs  14   2   6Direct   0.8893894400000000  0.3893894400000000  0.7844574900000000   0.1106105600000000  0.6106105600000000  0.7844574900000000   0.3893894400000000  0.1106105600000000  0.7844574900000000   0.6106105600000000  0.8893894400000000  0.7844574900000000   0.8893894400000000  0.3893894400000000  0.2155425100000000   0.6106105600000000  0.8893894400000000  0.2155425100000000   0.3893894400000000  0.1106105600000000  0.2155425100000000   0.1106105600000000  0.6106105600000000  0.2155425100000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3416491900000000  0.8416491900000000  0.0000000000000000   0.1583508100000000  0.3416491900000000  0.0000000000000000   0.8416491900000000  0.6583508100000000  0.0000000000000000   0.6583508100000000  0.1583508100000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.6912862300000000  0.1912862300000000  0.5000000000000000   0.8087137700000000  0.6912862300000000  0.5000000000000000   0.1912862300000000  0.3087137700000000  0.5000000000000000   0.3087137700000000  0.8087137700000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     3 0.000 0.000 0.000