# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/73175131-8128-4941-a1db-5a5c83e2c551/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 NaMgSO4F / C2/c (15) / materials id 864766](https://mdr.nims.go.jp/datasets/aaa36980-d5d1-404d-ad1c-6ef3eb3824df)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 Mg S O F   1.0     6.6497566399999997    0.0000000000000000   -0.0168187200000000     0.0000000000000000    8.5907503500000004    0.0000000000000000    -2.8839696699999999    0.0000000000000000    6.4658588300000002 Na Mg S O F   4   4   4  16   4Direct   0.5000000000000000  0.8312318100000000  0.2500000000000000   0.5000000000000000  0.1687681900000000  0.7500000000000000   0.0000000000000000  0.3312318100000000  0.2500000000000000   0.0000000000000000  0.6687681900000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.1779158500000000  0.2500000000000000   0.5000000000000000  0.8220841500000000  0.7500000000000000   0.0000000000000000  0.6779158500000000  0.2500000000000000   0.0000000000000000  0.3220841500000000  0.7500000000000000   0.3301064100000000  0.0755503600000000  0.0988454500000000   0.5994714700000000  0.2771206200000000  0.1381939900000000   0.4005285300000000  0.2771206200000000  0.3618060100000000   0.6698935900000000  0.0755503600000000  0.4011545500000000   0.3301064100000000  0.9244496400000000  0.5988454500000000   0.5994714700000000  0.7228793800000000  0.6381939900000000   0.4005285300000000  0.7228793800000000  0.8618060100000000   0.6698935900000000  0.9244496400000000  0.9011545500000000   0.8301064100000000  0.5755503600000000  0.0988454500000000   0.0994714700000000  0.7771206200000000  0.1381939900000000   0.9005285300000000  0.7771206200000000  0.3618060100000000   0.1698935900000000  0.5755503600000000  0.4011545500000000   0.8301064100000000  0.4244496400000000  0.5988454500000000   0.0994714700000000  0.2228793800000000  0.6381939900000000   0.9005285300000000  0.2228793800000000  0.8618060100000000   0.1698935900000000  0.4244496400000000  0.9011545500000000   0.5000000000000000  0.5795395600000000  0.2500000000000000   0.5000000000000000  0.4204604400000000  0.7500000000000000   0.0000000000000000  0.0795395600000000  0.2500000000000000   0.0000000000000000  0.9204604400000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     2     3 0.000 0.000 0.000