# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8b585b7c-af88-4f2a-ac07-7adc9c5276c8/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 Na3SbTe3 / P2_13 (198) / materials id 9191](https://mdr.nims.go.jp/datasets/c0edc6b3-c97d-4572-96f5-06d6691042ef)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Na Sb Te   1.0     9.4286604599999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.4286604599999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4286604599999997 Na Sb Te  12   4  12Direct   0.5815477700000000  0.9184522300000000  0.0815477700000000   0.1817839200000000  0.1817839200000000  0.1817839200000000   0.3182160800000000  0.8182160800000000  0.6817839200000000   0.6817839200000000  0.3182160800000000  0.8182160800000000   0.9184522300000000  0.0815477700000000  0.5815477700000000   0.0815477700000000  0.5815477700000000  0.9184522300000000   0.4184522300000000  0.4184522300000000  0.4184522300000000   0.3336232200000000  0.1663767800000000  0.8336232200000000   0.1663767800000000  0.8336232200000000  0.3336232200000000   0.8336232200000000  0.3336232200000000  0.1663767800000000   0.6663767800000000  0.6663767800000000  0.6663767800000000   0.8182160800000000  0.6817839200000000  0.3182160800000000   0.0463362400000000  0.4536637600000000  0.5463362400000000   0.4536637600000000  0.5463362400000000  0.0463362400000000   0.9536637600000000  0.9536637600000000  0.9536637600000000   0.5463362400000000  0.0463362400000000  0.4536637600000000   0.2610346700000000  0.1265295900000000  0.5067212200000000   0.7389653300000000  0.6265295900000001  0.9932787800000000   0.3734704100000000  0.4932787800000000  0.7610346700000000   0.9932787800000000  0.7389653300000000  0.6265295900000001   0.4932787800000000  0.7610346700000000  0.3734704100000000   0.1265295900000000  0.5067212200000000  0.2610346700000000   0.5067212200000000  0.2610346700000000  0.1265295900000000   0.6265295900000001  0.9932787800000000  0.7389653300000000   0.8734704100000000  0.0067212200000000  0.2389653300000000   0.0067212200000000  0.2389653300000000  0.8734704100000000   0.2389653300000000  0.8734704100000000  0.0067212200000000   0.7610346700000000  0.3734704100000000  0.4932787800000000vasp-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     2     2     2 0.000 0.000 0.000