# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d176f1b5-8b53-4a03-9288-768c8c8e4a3e/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 La2ZnO4 / Pnma (62) / materials id 756599](https://mdr.nims.go.jp/datasets/6d5bd7e2-d5d3-4526-8ada-6b27f43c6814)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  48</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 La Zn O   1.0    11.3121101399999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.8062859400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9648147199999997 La Zn O   8   4  16Direct   0.9022942000000000  0.2500000000000000  0.3052031700000000   0.8872808200000000  0.2500000000000000  0.9063862100000000   0.6127191800000000  0.7500000000000000  0.4063862100000000   0.5977058000000000  0.7500000000000000  0.8052031700000000   0.4022942000000000  0.2500000000000000  0.1947968300000000   0.3872808200000000  0.2500000000000000  0.5936137900000000   0.1127191800000000  0.7500000000000000  0.0936137900000000   0.0977058000000000  0.7500000000000000  0.6947968300000000   0.8110758300000001  0.2500000000000000  0.6155080700000000   0.6889241699999999  0.7500000000000000  0.1155080700000000   0.3110758300000000  0.2500000000000000  0.8844919300000000   0.1889241700000000  0.7500000000000000  0.3844919300000000   0.9821265400000000  0.2500000000000000  0.1059659600000000   0.9670236700000000  0.2500000000000000  0.6758123500000000   0.7806012000000000  0.7500000000000000  0.2601026800000000   0.7460742499999999  0.2500000000000000  0.4615061600000000   0.7539257500000001  0.7500000000000000  0.9615061600000000   0.7193988000000000  0.2500000000000000  0.7601026800000000   0.5329763300000000  0.7500000000000000  0.1758123500000000   0.5178734600000000  0.7500000000000000  0.6059659600000000   0.4821265400000000  0.2500000000000000  0.3940340400000000   0.4670236700000000  0.2500000000000000  0.8241876500000000   0.2806012000000000  0.7500000000000000  0.2398973200000000   0.2460742500000000  0.2500000000000000  0.0384938400000000   0.2539257500000000  0.7500000000000000  0.5384938400000000   0.2193988000000000  0.2500000000000000  0.7398973200000001   0.0329763300000000  0.7500000000000000  0.3241876500000000   0.0178734600000000  0.7500000000000000  0.8940340400000000vasp-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     5     2 0.000 0.000 0.000