# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8d83502b-ee23-4792-a105-7dbb9e1f0cf9/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 SnPSe3 / Pc (7) / materials id 570370](https://mdr.nims.go.jp/datasets/320dbe0f-5ad8-49ef-9d4b-cbf54cd0b7cb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </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>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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 = 331.552000     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 Sn P Se   1.0     6.8179092499999996    0.0000000000000000    0.0305607700000000     0.0000000000000000    7.6164934300000002    0.0000000000000000    -6.6041411300000004    0.0000000000000000    9.3942038799999992 Sn P Se   4   4  12Direct   0.2000734800000000  0.1334444500000000  0.2302821500000000   0.7912105800000000  0.6334594300000000  0.2587293200000000   0.2000734800000000  0.8665555500000000  0.7302821500000001   0.7912105800000000  0.3665405700000000  0.7587293200000000   0.1255574300000000  0.3566557300000000  0.5598709800000000   0.1255574300000000  0.6433442700000001  0.0598709800000000   0.8657494200000000  0.8566480200000000  0.9291742600000000   0.8657494200000000  0.1433519800000000  0.4291742600000000   0.1071769300000000  0.0591454200000000  0.9393203800000000   0.6083507900000000  0.2624617700000000  0.2192974600000000   0.2787697200000000  0.5470159299999999  0.9471087000000000   0.3829430000000000  0.7624602700000001  0.2697536000000000   0.1071769300000000  0.9408545800000000  0.4393203800000000   0.8841195500000000  0.4408515900000000  0.0497283700000000   0.7125491300000000  0.9530218100000000  0.0419347100000000   0.6083507900000000  0.7375382300000000  0.7192974599999999   0.7125491300000000  0.0469781900000000  0.5419347100000000   0.2787697200000000  0.4529840700000000  0.4471087000000000   0.8841195500000000  0.5591484099999999  0.5497283700000000   0.3829430000000000  0.2375397300000000  0.7697536000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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