# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d2892d04-b010-4e04-aabd-19d20b3ce25f/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 TaInO4 / P2/c (13) / materials id 8979](https://mdr.nims.go.jp/datasets/2693a6b7-04b8-4540-aa63-29e01cb5da58)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     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>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  24</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 O In Ta   1.0     4.8404558299999998    0.0000000000000000    0.0028673900000000     0.0000000000000000    5.8085504500000003    0.0000000000000000    -0.1163218500000000    0.0000000000000000    5.1678653800000003 O In Ta   8   2   2Direct   0.7598163200000000  0.3797753700000000  0.9005170900000000   0.2401836800000000  0.3797753700000000  0.5994829100000000   0.2401836800000000  0.6202246300000001  0.0994829100000000   0.7598163200000000  0.6202246300000001  0.4005170900000000   0.7143056999999999  0.8975637800000000  0.9356354300000000   0.2856943000000000  0.8975637800000000  0.5643645700000000   0.2856943000000000  0.1024362200000000  0.0643645700000000   0.7143056999999999  0.1024362200000000  0.4356354300000000   0.0000000000000000  0.6762563900000000  0.7500000000000000   0.0000000000000000  0.3237436100000000  0.2500000000000000   0.5000000000000000  0.1717157800000000  0.7500000000000000   0.5000000000000000  0.8282842200000000  0.2500000000000000vasp-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