# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/df1c84cb-05ca-47dc-858c-47b9d2936544/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 Zn3TeAs2Pb3O14 / P321 (150) / materials id 558298](https://mdr.nims.go.jp/datasets/31660d14-ff7d-4738-a2b6-4f2dfa42f749)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>   2</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>   4</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>   6</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  28</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/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 Zn Te As Pb O   1.0     8.5294946199999995    0.0000000000000000    0.0000000000000000    -4.2647473099999997    7.3867590200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2367969199999997 Zn Te As Pb O   3   1   2   3  14Direct   0.2414967400000000  0.0000000000000000  0.5000000000000000   0.7585032600000000  0.7585032600000000  0.5000000000000000   0.0000000000000000  0.2414967400000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.5466604400000000   0.6666666700000000  0.3333333300000000  0.4533395600000000   0.5976922600000000  0.0000000000000000  0.0000000000000000   0.4023077400000000  0.4023077400000000  0.0000000000000000   0.0000000000000000  0.5976922600000000  0.0000000000000000   0.5384405600000000  0.7244013899999999  0.6793337200000000   0.4615594400000000  0.1859608300000000  0.3206662800000000   0.1259741400000000  0.2136704700000000  0.2138018800000000   0.2755986100000000  0.8140391700000000  0.6793337200000000   0.0876963300000000  0.8740258599999999  0.2138018800000000   0.9123036700000000  0.7863295299999999  0.7861981200000000   0.6666666700000000  0.3333333300000000  0.7744253300000000   0.8740258599999999  0.0876963300000000  0.7861981200000000   0.1859608300000000  0.4615594400000000  0.6793337200000000   0.7863295299999999  0.9123036700000000  0.2138018800000000   0.3333333300000000  0.6666666700000000  0.2255746700000000   0.2136704700000000  0.1259741400000000  0.7861981200000000   0.8140391700000000  0.2755986100000000  0.3206662800000000   0.7244013899999999  0.5384405600000000  0.3206662800000000vasp-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     3     3     4 0.000 0.000 0.000