# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7b4d4e50-0fb4-4fc8-9865-a1e3df7d1b96/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 SrLiTa2O6F / Imma (74) / materials id 39387](https://mdr.nims.go.jp/datasets/65d0caf3-b04c-431b-9681-97913f6cedb8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 F Li O Sr Ta   1.0     7.3387936399999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4483717900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4233999500000003 F Li O Sr Ta   4   4  24   4   8Direct   0.5000000000000000  0.7500000000000000  0.6493861800000000   0.0000000000000000  0.7500000000000000  0.8506138200000000   0.0000000000000000  0.2500000000000000  0.1493861800000000   0.5000000000000000  0.2500000000000000  0.3506138200000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.8053099300000000  0.5600317900000000  0.3756723900000000   0.0000000000000000  0.7500000000000000  0.1780648000000000   0.1946900700000000  0.5600317900000000  0.3756723900000000   0.8053099300000000  0.9399682100000000  0.3756723900000000   0.1946900700000000  0.4399682100000000  0.6243276099999999   0.0000000000000000  0.7500000000000000  0.5618763800000000   0.5000000000000000  0.7500000000000000  0.3219352000000000   0.1946900700000000  0.9399682100000000  0.3756723900000000   0.8053099300000000  0.4399682100000000  0.6243276099999999   0.1946900700000000  0.0600317900000000  0.6243276099999999   0.8053099300000000  0.0600317900000000  0.6243276099999999   0.5000000000000000  0.7500000000000000  0.9381236200000000   0.3053099300000000  0.0600317900000000  0.8756723900000000   0.5000000000000000  0.2500000000000000  0.6780648000000000   0.6946900700000000  0.0600317900000000  0.8756723900000000   0.3053099300000000  0.4399682100000000  0.8756723900000000   0.6946900700000000  0.9399682100000000  0.1243276100000000   0.5000000000000000  0.2500000000000000  0.0618763800000000   0.0000000000000000  0.2500000000000000  0.8219352000000000   0.6946900700000000  0.4399682100000000  0.8756723900000000   0.3053099300000000  0.9399682100000000  0.1243276100000000   0.6946900700000000  0.5600317900000000  0.1243276100000000   0.3053099300000000  0.5600317900000000  0.1243276100000000   0.0000000000000000  0.2500000000000000  0.4381236200000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     3     3     2 0.000 0.000 0.000