# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f2a895a2-e429-45a5-83d5-eccc724a3fd5/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 LaGaO3 / Imma (74) / materials id 556983](https://mdr.nims.go.jp/datasets/f35e5b19-4273-464e-b4b2-b5c03a044412)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     1     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>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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 Ga O   1.0     5.4677162099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7378807800000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5337957700000002 La Ga O   4   4  12Direct   0.5000000000000000  0.2500000000000000  0.4927490400000000   0.5000000000000000  0.7500000000000000  0.5072509599999999   0.0000000000000000  0.7500000000000000  0.9927490400000000   0.0000000000000000  0.2500000000000000  0.0072509600000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.9566749600000000  0.7500000000000000   0.2500000000000000  0.0433250400000000  0.2500000000000000   0.2500000000000000  0.9566749600000000  0.7500000000000000   0.7500000000000000  0.0433250400000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.5785210000000001   0.0000000000000000  0.7500000000000000  0.4214790000000000   0.2500000000000000  0.4566749600000000  0.2500000000000000   0.7500000000000000  0.5433250400000000  0.7500000000000000   0.7500000000000000  0.4566749600000000  0.2500000000000000   0.2500000000000000  0.5433250400000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.0785210000000000   0.5000000000000000  0.2500000000000000  0.9214790000000000vasp-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     4     3     4 0.000 0.000 0.000