# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8becc63e-6e38-4270-ab94-1245d133737a/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 TaAsO4 / Pnna (52) / materials id 770359](https://mdr.nims.go.jp/datasets/faed6e0b-ff9c-4534-aea2-5ec853783a7c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     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>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 As O   1.0     5.4501320900000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.6712074300000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.9924381499999999 Ta As O   4   4  16Direct   0.1193858400000000  0.2500000000000000  0.2500000000000000   0.3806141600000000  0.7500000000000000  0.2500000000000000   0.6193858400000001  0.2500000000000000  0.7500000000000000   0.8806141600000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.5000000000000000  0.6547368800000000   0.2500000000000000  0.0000000000000000  0.8452631200000000   0.7500000000000000  0.5000000000000000  0.3452631200000000   0.7500000000000000  0.0000000000000000  0.1547368800000000   0.0839362800000000  0.0903154400000000  0.0839850200000000   0.0839362800000000  0.4096845600000000  0.4160149800000000   0.1524523500000000  0.6980518000000000  0.9901682000000001   0.1524523500000000  0.8019482000000000  0.5098317999999999   0.3475476500000000  0.1980518000000000  0.5098317999999999   0.3475476500000000  0.3019482000000000  0.9901682000000001   0.4160637200000000  0.5903154400000000  0.4160149800000000   0.4160637200000000  0.9096845600000000  0.0839850200000000   0.5839362800000000  0.4096845600000000  0.5839850200000001   0.5839362800000000  0.0903154400000000  0.9160149800000000   0.6524523500000000  0.6980518000000000  0.0098318000000000   0.6524523500000000  0.8019482000000000  0.4901682000000000   0.8475476500000000  0.1980518000000000  0.4901682000000000   0.8475476500000000  0.3019482000000000  0.0098318000000000   0.9160637200000000  0.5903154400000000  0.5839850200000001   0.9160637200000000  0.9096845600000000  0.9160149800000000vasp-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     2     4 0.000 0.000 0.000