# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/04fdeecb-aa22-423d-bd9d-89b93ec874ea/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 Na2Ti3Cl8 / R3m (160) / materials id 569978](https://mdr.nims.go.jp/datasets/1d254971-3693-4ae6-b5d4-b9792a628b32)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   9</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Na Ti Cl   1.0     6.8188575199999999   -0.0000000000000000   -0.0000000000000000    -3.4094287599999999    5.9053038300000003   -0.0000000000000000     0.0000000000000000    0.0000000000000000   20.2729609999999987 Na Ti Cl   6   9  24Direct   0.0000000000000000  0.0000000000000000  0.8268516200000000   0.3333333300000000  0.6666666700000000  0.8262706700000000   0.6666666700000000  0.3333333300000000  0.1601849500000000   0.0000000000000000  0.0000000000000000  0.1596040100000000   0.3333333300000000  0.6666666700000000  0.4935182800000000   0.6666666700000000  0.3333333300000000  0.4929373400000000   0.8042189000000000  0.1957811000000000  0.6677378899999999   0.3915622100000000  0.1957811000000000  0.6677378899999999   0.8042189000000000  0.6084377900000000  0.6677378899999999   0.4708855700000000  0.5291144300000000  0.0010712200000000   0.0582288800000000  0.5291144300000000  0.0010712200000000   0.4708855700000000  0.9417711200000000  0.0010712200000000   0.1375522300000000  0.8624477699999999  0.3344045500000000   0.7248955400000000  0.8624477699999999  0.3344045500000000   0.1375522300000000  0.2751044600000000  0.3344045500000000   0.6668534500000001  0.8334267200000001  0.7334552900000000   0.1665732800000000  0.3331465500000000  0.7334552900000000   0.1677810200000000  0.8322189799999999  0.9245314000000000   0.1665732800000000  0.8334267200000001  0.7334552900000000   0.6666666700000000  0.3333333300000000  0.7524483200000001   0.1677810200000000  0.3355620300000000  0.9245314000000000   0.6666666700000000  0.3333333300000000  0.9400229800000000   0.6644379700000000  0.8322189799999999  0.9245314000000000   0.3335201100000000  0.1667600600000000  0.0667886200000000   0.8332399400000000  0.6664798900000000  0.0667886200000000   0.8344476800000000  0.1655523200000000  0.2578647300000000   0.8332399400000000  0.1667600600000000  0.0667886200000000   0.3333333300000000  0.6666666700000000  0.0857816500000000   0.8344476800000000  0.6688953700000000  0.2578647300000000   0.3333333300000000  0.6666666700000000  0.2733563100000000   0.3311046300000000  0.1655523200000000  0.2578647300000000   0.0001867800000000  0.5000933900000000  0.4001219500000000   0.4999066100000000  0.9998132199999999  0.4001219500000000   0.5011143499999999  0.4988856500000000  0.5911980600000000   0.4999066100000000  0.5000933900000000  0.4001219500000000   0.0000000000000000  0.0000000000000000  0.4191149900000000   0.5011143499999999  0.0022287000000000  0.5911980600000000   0.0000000000000000  0.0000000000000000  0.6066896500000001   0.9977713000000000  0.4988856500000000  0.5911980600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     3     3     1 0.000 0.000 0.000