# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3c405880-cf5f-435f-ac4d-0281a6706141/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 Na3TlO2 / Pnma (62) / materials id 29454](https://mdr.nims.go.jp/datasets/8b9defd7-a4bc-4f64-b661-a70fa93ae6cf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  72</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  24</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </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/POSCAR-unitcell O Na Tl   1.0    11.4642328800000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.7014577199999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3492985900000001 O Na Tl   8  12   4Direct   0.7568588400000000  0.7500000000000000  0.4923303800000000   0.7431411600000000  0.2500000000000000  0.9923303800000000   0.2431411600000000  0.2500000000000000  0.5076696199999999   0.2568588400000000  0.7500000000000000  0.0076696200000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3338772300000000  0.0016500800000000  0.7483244900000000   0.1661227700000000  0.5016500800000000  0.2483244900000000   0.8338772300000000  0.0016500800000000  0.7516755100000000   0.6661227700000000  0.9983499200000000  0.2516755100000000   0.0771728700000000  0.2500000000000000  0.7464573100000000   0.4228271300000000  0.7500000000000000  0.2464573100000000   0.9228271299999999  0.7500000000000000  0.2535426900000000   0.5771728700000001  0.2500000000000000  0.7535426900000000   0.6661227700000000  0.5016500800000000  0.2516755100000000   0.8338772300000000  0.4983499200000000  0.7516755100000000   0.3338772300000000  0.4983499200000000  0.7483244900000000   0.1661227700000000  0.9983499200000000  0.2483244900000000   0.5903082800000000  0.7500000000000000  0.7375480400000001   0.9096917200000000  0.2500000000000000  0.2375480400000000   0.4096917200000000  0.2500000000000000  0.2624519600000000   0.0903082800000000  0.7500000000000000  0.7624519600000000vasp-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     2     3     4 0.000 0.000 0.000