# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cbc237ca-c119-409d-a0f6-6a347e766768/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 Se / R-3 (148) / materials id 147](https://mdr.nims.go.jp/datasets/6f7e8c2c-8f70-48bd-a07e-a9b161578737)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c> 144</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 = 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   1.0    10.6994174599999994    0.0000000500000000    0.0000000000000000    -5.3497087600000004    9.2659672999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.5289887499999999 Se  18Direct   0.3740625300000000  0.4896835800000000  0.7950739000000000   0.1769830900000000  0.2177122900000000  0.1284072300000000   0.4489543800000000  0.2926041400000000  0.4617405600000000   0.2926041400000000  0.8436497600000000  0.5382594400000000   0.4896835800000000  0.1156210400000000  0.2049261000000000   0.2177122900000000  0.0407291900000000  0.8715927700000000   0.0407291900000000  0.8230169100000000  0.1284072300000000   0.8436497600000000  0.5510456200000000  0.4617405600000000   0.1156210400000000  0.6259374700000000  0.7950739000000000   0.9592708100000000  0.1769830900000000  0.8715927700000000   0.1563502400000000  0.4489543800000000  0.5382594400000000   0.8843789600000000  0.3740625300000000  0.2049261000000000   0.7073958600000000  0.1563502400000000  0.4617405600000000   0.5103164200000000  0.8843789600000000  0.7950739000000000   0.7822877100000000  0.9592708100000000  0.1284072300000000   0.6259374700000000  0.5103164200000000  0.2049261000000000   0.8230169100000000  0.7822877100000000  0.8715927700000000   0.5510456200000000  0.7073958600000000  0.5382594400000000vasp-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     2     4 0.000 0.000 0.000