# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/eabab8d7-3464-4dae-a3fe-43397e195282/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 NaTeF5 / Pnma (62) / materials id 29355](https://mdr.nims.go.jp/datasets/a9e57257-548a-4294-9967-a4067de5cb11)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  80</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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 Te F Na   1.0    10.3055951100000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.9032460999999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.1827899100000003 Te F Na   4  20   4Direct   0.2645016700000000  0.2500000000000000  0.6481451600000000   0.7354983300000000  0.7500000000000000  0.3518548400000000   0.2354983300000000  0.7500000000000000  0.1481451600000000   0.7645016700000000  0.2500000000000000  0.8518548400000000   0.3065506000000000  0.2500000000000000  0.3885396600000000   0.6934494000000000  0.7500000000000000  0.6114603400000000   0.1934494000000000  0.7500000000000000  0.8885396600000000   0.8065506000000000  0.2500000000000000  0.1114603400000000   0.3999649300000000  0.0163215300000000  0.6444434400000000   0.6000350700000000  0.5163215299999999  0.3555565600000000   0.1000350700000000  0.9836784700000000  0.1444434400000000   0.8999649300000000  0.4836784700000000  0.8555565600000000   0.6000350700000000  0.9836784700000000  0.3555565600000000   0.3999649300000000  0.4836784700000000  0.6444434400000000   0.8999649300000000  0.0163215300000000  0.8555565600000000   0.1000350700000000  0.5163215299999999  0.1444434400000000   0.1354096100000000  0.0232382000000000  0.5490996699999999   0.8645903900000000  0.5232382000000000  0.4509003300000000   0.3645903900000000  0.9767618000000000  0.0490996700000000   0.6354096100000000  0.4767618000000000  0.9509003300000000   0.8645903900000000  0.9767618000000000  0.4509003300000000   0.1354096100000000  0.4767618000000000  0.5490996699999999   0.6354096100000000  0.0232382000000000  0.9509003300000000   0.3645903900000000  0.5232382000000000  0.0490996700000000   0.9978161500000000  0.2500000000000000  0.3187506700000000   0.0021838500000000  0.7500000000000000  0.6812493300000000   0.5021838500000000  0.7500000000000000  0.8187506700000000   0.4978161500000000  0.2500000000000000  0.1812493300000000vasp-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     3 0.000 0.000 0.000