# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bd0bf4dd-60b8-4bbe-ae3b-5e317a0a0bfe/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 LiGaO2 / Pna2_1 (33) / materials id 5854](https://mdr.nims.go.jp/datasets/02f30893-4df7-41f9-b2e8-d4359a9c6d23)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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 Ga   1.0     5.3947665899999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.3615636200000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.0096682299999999 Li O Ga   4   8   4Direct   0.0819725400000000  0.3757310900000000  0.0000401500000000   0.4180274600000000  0.8757310900000000  0.5000401500000000   0.5819725400000000  0.1242689100000000  0.0000401500000000   0.9180274600000000  0.6242689100000001  0.5000401500000000   0.5702168100000000  0.6138835800000000  0.3749392300000000   0.0702168100000000  0.8861164200000000  0.3749392300000000   0.4297831900000000  0.3861164200000000  0.8749392300000001   0.9297831900000000  0.1138835800000000  0.8749392300000001   0.9093698600000000  0.6367877800000000  0.8940418700000000   0.0906301400000000  0.3632122200000000  0.3940418700000000   0.5906301400000000  0.1367877800000000  0.3940418700000000   0.4093698600000000  0.8632122200000000  0.8940418700000000   0.0825577500000000  0.8738913900000000  0.0041787400000000   0.9174422500000000  0.1261086100000000  0.5041787400000000   0.4174422500000000  0.3738913900000000  0.5041787400000000   0.5825577500000000  0.6261086100000000  0.0041787400000000vasp-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     4     3     4 0.000 0.000 0.000