# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/42523202-6da5-4fdd-9e4e-90f084f2031f/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 TaGaO4 / Pnc2 (30) / materials id 753378](https://mdr.nims.go.jp/datasets/4cbb4411-fe2a-4869-a143-8b8b13625234)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  96</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 Ta Ga O   1.0     4.9475041700000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.6455668699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5697517400000001 Ta Ga O   2   2   8Direct   0.0000000000000000  0.0000000000000000  0.8166162800000000   0.0000000000000000  0.5000000000000000  0.3166162800000000   0.5000000000000000  0.0000000000000000  0.1719496900000000   0.5000000000000000  0.5000000000000000  0.6719496899999999   0.1705166500000000  0.7761310900000000  0.1136026800000000   0.6778534400000000  0.7706730800000000  0.8921143300000000   0.6778534400000000  0.7293269200000000  0.3921143300000000   0.1705166500000000  0.7238689100000000  0.6136026800000001   0.3221465600000000  0.2706730800000000  0.3921143300000000   0.8294833500000001  0.2761310900000000  0.6136026800000001   0.8294833500000001  0.2238689100000000  0.1136026800000000   0.3221465600000000  0.2293269200000000  0.8921143300000000vasp-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     4     4 0.000 0.000 0.000