# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1f3ad2cc-00b2-4956-ab1f-7801ebb1dbaf/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 MgPS3 / C2/m (12) / materials id 675651](https://mdr.nims.go.jp/datasets/ae80a0e5-2f7b-4a48-aaa7-7e4dba5a045b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Mg P S   1.0     6.0322704900000002    0.0000000000000000    0.0000494100000000     0.0000000000000000   10.4634234100000008    0.0000000000000000    -1.9684076600000000    0.0000000000000000    6.6604992799999998 Mg P S   4   4  12Direct   0.5000000000000000  0.8330459800000000  0.0000000000000000   0.0000000000000000  0.6669540199999999  0.0000000000000000   0.0000000000000000  0.3330459800000000  0.0000000000000000   0.5000000000000000  0.1669540200000000  0.0000000000000000   0.5541362900000000  0.5000000000000000  0.1648089400000000   0.9458637100000000  0.0000000000000000  0.8351910600000000   0.0541362900000000  0.0000000000000000  0.1648089400000000   0.4458637100000000  0.5000000000000000  0.8351910600000000   0.7454323199999999  0.5000000000000000  0.7554035500000000   0.2427367600000000  0.8375476500000000  0.2451726800000000   0.7572632400000000  0.8375476500000000  0.7548273200000000   0.7427367600000000  0.6624523500000000  0.2451726800000000   0.7545676800000000  0.0000000000000000  0.2445964500000000   0.2572632400000000  0.6624523500000000  0.7548273200000000   0.2454323200000000  0.0000000000000000  0.7554035500000000   0.7427367600000000  0.3375476500000000  0.2451726800000000   0.2572632400000000  0.3375476500000000  0.7548273200000000   0.2427367600000000  0.1624523500000000  0.2451726800000000   0.2545676800000000  0.5000000000000000  0.2445964500000000   0.7572632400000000  0.1624523500000000  0.7548273200000000vasp-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