# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/13fc7e6b-6378-4f27-a97c-4dd61ced6cc0/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 NaSb / P2_1/c (14) / materials id 7944](https://mdr.nims.go.jp/datasets/e03df00d-cf16-48fd-9739-2be8acfc4c83)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  64</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 Sb   1.0     6.7404666899999999    0.0000000000000000   -0.0151494000000000     0.0000000000000000    6.3349937799999996    0.0000000000000000    -5.7516289799999996    0.0000000000000000   10.9402299700000007 Na Sb   8   8Direct   0.7674014000000000  0.8379822800000000  0.4612725900000000   0.2325986000000000  0.3379822800000000  0.0387274100000000   0.2325986000000000  0.1620177200000000  0.5387274100000000   0.7674014000000000  0.6620177199999999  0.9612725900000000   0.7696617200000000  0.0990262800000000  0.1754985000000000   0.2303382800000000  0.5990262800000000  0.3245015000000000   0.2303382800000000  0.9009737200000000  0.8245015000000000   0.7696617200000000  0.4009737200000000  0.6754985000000000   0.7124501599999999  0.3393757400000000  0.3987025200000000   0.2875498400000000  0.8393757400000000  0.1012974800000000   0.2875498400000000  0.6606242600000001  0.6012974799999999   0.7124501599999999  0.1606242600000000  0.8987025200000001   0.6933882099999999  0.5975749200000000  0.2039005900000000   0.3066117900000000  0.0975749200000000  0.2960994100000000   0.3066117900000000  0.4024250800000000  0.7960994100000001   0.6933882099999999  0.9024250800000000  0.7039005899999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     2 0.000 0.000 0.000