# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/14b118b3-76dc-4896-ab0d-275bc1d34d3f/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 LuTa3O9 / P2_1/m (11) / materials id 756704](https://mdr.nims.go.jp/datasets/d2e30f33-f866-448c-80ff-b83ffea16de6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 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>    <rc><c>  72</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 Lu Ta O   1.0     5.1516766599999997    0.0000000000000000    0.0042855800000000     0.0000000000000000    7.3841512900000001    0.0000000000000000    -0.3694927000000000    0.0000000000000000    8.1936153699999998 Lu Ta O   2   6  18Direct   0.0325516200000000  0.7500000000000000  0.4333450100000000   0.9674483800000000  0.2500000000000000  0.5666549900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.4697322800000000  0.9919797100000000  0.6954066999999999   0.4697322800000000  0.5080202899999999  0.6954066999999999   0.5302677200000000  0.0080202900000000  0.3045933000000000   0.5302677200000000  0.4919797100000000  0.3045933000000000   0.1084256400000000  0.7500000000000000  0.9751367600000000   0.1402531700000000  0.0699952800000000  0.7813748400000000   0.1402531700000000  0.4300047200000000  0.7813748400000000   0.2531312200000000  0.0476398400000000  0.4668299800000000   0.2531312200000000  0.4523601600000000  0.4668299800000000   0.3207204600000000  0.7500000000000000  0.6485513000000001   0.3320165500000000  0.0603787600000000  0.1176950400000000   0.3320165500000000  0.4396212400000000  0.1176950400000000   0.4133754900000000  0.7500000000000000  0.3137717800000000   0.5866245100000000  0.2500000000000000  0.6862282200000001   0.6679834499999999  0.9396212400000000  0.8823049600000000   0.6679834499999999  0.5603787600000000  0.8823049600000000   0.6792795400000000  0.2500000000000000  0.3514487000000000   0.7468687800000000  0.9523601600000000  0.5331700200000000   0.7468687800000000  0.5476398400000000  0.5331700200000000   0.8597468300000000  0.9300047200000000  0.2186251600000000   0.8597468300000000  0.5699952800000000  0.2186251600000000   0.8915743600000000  0.2500000000000000  0.0248632400000000vasp-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     2 0.000 0.000 0.000