# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/56b4e2ba-4c7b-447d-a9f2-d12d59fa63e5/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 TmAg(PSe3)2 / P-31c (163) / materials id 13385](https://mdr.nims.go.jp/datasets/3e28547e-4ad6-4c15-b756-506187d5548c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>    <rc><c>   8</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>   8</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 387.224500     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 = 387.224500     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 P Se Ag Tm   1.0     6.4959432399999999    0.0000000000000000    0.0000000000000000    -3.2479716100000000    5.6256518700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.4241445800000001 P Se Ag Tm   4  12   2   2Direct   0.6666666700000000  0.3333333300000000  0.6659608900000000   0.6666666700000000  0.3333333300000000  0.8340391100000000   0.3333333300000000  0.6666666700000000  0.3340391100000000   0.3333333300000000  0.6666666700000000  0.1659608900000000   0.6604361000000001  0.6752062400000001  0.1166766000000000   0.3247937600000000  0.9852298600000000  0.1166766000000000   0.0147701400000000  0.3395639000000000  0.1166766000000000   0.0147701400000000  0.6752062400000001  0.3833234000000000   0.6604361000000001  0.9852298600000000  0.3833234000000000   0.3247937600000000  0.3395639000000000  0.3833234000000000   0.3395639000000000  0.3247937600000000  0.8833234000000000   0.6752062400000001  0.0147701400000000  0.8833234000000000   0.9852298600000000  0.6604361000000001  0.8833234000000000   0.9852298600000000  0.3247937600000000  0.6166766000000000   0.3395639000000000  0.0147701400000000  0.6166766000000000   0.6752062400000001  0.6604361000000001  0.6166766000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     1 0.000 0.000 0.000