# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7d5bf990-5853-4549-9d55-db22217000a0/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 Li3CuO3 / P4_2/mnm (136) / materials id 19970](https://mdr.nims.go.jp/datasets/d87f6053-ecd9-4b8b-a8e9-cf49eda2b29a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     6 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Li O Cu   1.0     8.6105016699999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6105016699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.5985244500000002 Li O Cu  12  12   4Direct   0.1644442800000000  0.8355557200000000  0.5000000000000000   0.3355557200000000  0.3355557200000000  0.0000000000000000   0.8355557200000000  0.1644442800000000  0.5000000000000000   0.6644442800000000  0.6644442800000000  0.0000000000000000   0.1048865200000000  0.6375283000000000  0.0000000000000000   0.8624717000000000  0.6048865200000000  0.5000000000000000   0.1375283000000000  0.3951134800000000  0.5000000000000000   0.8951134800000000  0.3624717000000000  0.0000000000000000   0.6048865200000000  0.8624717000000000  0.5000000000000000   0.3951134800000000  0.1375283000000000  0.5000000000000000   0.6375283000000000  0.1048865200000000  0.0000000000000000   0.3624717000000000  0.8951134800000000  0.0000000000000000   0.8980901200000000  0.1019098800000000  0.0000000000000000   0.3980901200000000  0.3980901200000000  0.5000000000000000   0.1019098800000000  0.8980901200000000  0.0000000000000000   0.6019098800000000  0.6019098800000000  0.5000000000000000   0.6750948900000000  0.8872363599999999  0.0000000000000000   0.6127636400000001  0.1750948900000000  0.5000000000000000   0.3872363600000000  0.8249051100000000  0.5000000000000000   0.3249051100000000  0.1127636400000000  0.0000000000000000   0.1750948900000000  0.6127636400000001  0.5000000000000000   0.8249051100000000  0.3872363600000000  0.5000000000000000   0.8872363599999999  0.6750948900000000  0.0000000000000000   0.1127636400000000  0.3249051100000000  0.0000000000000000   0.1139859800000000  0.1139859800000000  0.0000000000000000   0.3860140200000000  0.6139859800000000  0.5000000000000000   0.6139859800000000  0.3860140200000000  0.5000000000000000   0.8860140200000000  0.8860140200000000  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     2     2     6 0.000 0.000 0.000