# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/655830d8-4c6c-4544-83d2-b5ef3e6617f0/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 NaSbCl6 / P4_2/m (84) / materials id 28177](https://mdr.nims.go.jp/datasets/d8b6dc13-f326-4b4f-b5d4-8b05e210d570)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  96</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  16</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 = 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Na Cl Sb   1.0     6.4662612199999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.4662612199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.5370736800000007 Na Cl Sb   2  12   2Direct   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.7926282000000000  0.1923276400000000  0.0000000000000000   0.8076723600000000  0.7926282000000000  0.5000000000000000   0.1923276400000000  0.2073718000000000  0.5000000000000000   0.2073718000000000  0.8076723600000000  0.0000000000000000   0.2179708400000000  0.3538873500000000  0.1602878200000000   0.6461126500000001  0.2179708400000000  0.6602878200000000   0.3538873500000000  0.7820291600000000  0.6602878200000000   0.7820291600000000  0.6461126500000001  0.1602878200000000   0.7820291600000000  0.6461126500000001  0.8397121800000000   0.3538873500000000  0.7820291600000000  0.3397121800000000   0.6461126500000001  0.2179708400000000  0.3397121800000000   0.2179708400000000  0.3538873500000000  0.8397121800000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000vasp-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     2 0.000 0.000 0.000