# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5902898a-d30d-43a1-8cb5-930b6a1830e6/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 Sb2Se3 / Pnma (62) / materials id 2160](https://mdr.nims.go.jp/datasets/ef6ddd2e-d7ef-48eb-a540-afcd99b5d7a1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  48</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 = 275.021500     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 = 275.021500     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 Se Sb   1.0    11.7945577200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9808128500000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2744722900000003 Se Sb  12   8Direct   0.9463672400000001  0.7500000000000000  0.1334646300000000   0.0536327600000000  0.2500000000000000  0.8665353700000000   0.5536327599999999  0.2500000000000000  0.6334646300000000   0.4463672400000000  0.7500000000000000  0.3665353700000000   0.2149431400000000  0.2500000000000000  0.1966958200000000   0.7850568600000000  0.7500000000000000  0.8033041800000000   0.2850568600000000  0.7500000000000000  0.6966958200000000   0.7149431399999999  0.2500000000000000  0.3033041800000000   0.6294546800000000  0.7500000000000000  0.0520681500000000   0.3705453200000000  0.2500000000000000  0.9479318500000000   0.8705453200000000  0.2500000000000000  0.5520681500000000   0.1294546800000000  0.7500000000000000  0.4479318500000000   0.1500432600000000  0.7500000000000000  0.0378429500000000   0.8499567400000000  0.2500000000000000  0.9621570500000000   0.3499567400000000  0.2500000000000000  0.5378429499999999   0.6500432600000000  0.7500000000000000  0.4621570500000000   0.0224172100000000  0.2500000000000000  0.3290948800000000   0.9775827900000000  0.7500000000000000  0.6709051200000000   0.4775827900000000  0.7500000000000000  0.8290948800000000   0.5224172100000000  0.2500000000000000  0.1709051200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 275.021500     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     2     5     2 0.000 0.000 0.000