# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/45e3b0af-aea8-4b54-a11b-b2a972341685/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 Li3AuO3 / P4_2/mnm (136) / materials id 7471](https://mdr.nims.go.jp/datasets/94b901c5-9354-49b2-87dc-7b2348a881ad)

## 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>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </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 Au   1.0     9.0494010800000009    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.0494010800000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.5958893900000000 Li O Au  12  12   4Direct   0.5937506600000000  0.1384592700000000  0.0000000000000000   0.3615407300000000  0.0937506600000000  0.5000000000000000   0.6384592700000000  0.9062493400000000  0.5000000000000000   0.4062493400000000  0.8615407300000000  0.0000000000000000   0.0937506600000000  0.3615407300000000  0.5000000000000000   0.9062493400000000  0.6384592700000000  0.5000000000000000   0.1384592700000000  0.5937506600000000  0.0000000000000000   0.8615407300000000  0.4062493400000000  0.0000000000000000   0.1650348500000000  0.1650348500000000  0.0000000000000000   0.3349651500000000  0.6650348500000001  0.5000000000000000   0.6650348500000001  0.3349651500000000  0.5000000000000000   0.8349651499999999  0.8349651499999999  0.0000000000000000   0.1068800900000000  0.1068800900000000  0.5000000000000000   0.8931199100000000  0.8931199100000000  0.5000000000000000   0.6068800900000000  0.3931199100000000  0.0000000000000000   0.3931199100000000  0.6068800900000000  0.0000000000000000   0.1619581100000000  0.3807193900000000  0.0000000000000000   0.1192806100000000  0.6619581100000000  0.5000000000000000   0.8807193900000000  0.3380418900000000  0.5000000000000000   0.8380418900000000  0.6192806100000000  0.0000000000000000   0.6619581100000000  0.1192806100000000  0.5000000000000000   0.3380418900000000  0.8807193900000000  0.5000000000000000   0.3807193900000000  0.1619581100000000  0.0000000000000000   0.6192806100000000  0.8380418900000000  0.0000000000000000   0.6185714200000000  0.6185714200000000  0.0000000000000000   0.1185714200000000  0.8814285800000000  0.5000000000000000   0.3814285800000000  0.3814285800000000  0.0000000000000000   0.8814285800000000  0.1185714200000000  0.5000000000000000vasp-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     5 0.000 0.000 0.000