# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/13bb9180-ee3e-4b15-8332-f2b2621120cf/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 NbSeCl3 / P2/c (13) / materials id 570270](https://mdr.nims.go.jp/datasets/320190e2-381f-446f-acd4-35fe2f2062a6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 = 341.213600     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 Nb Se Cl   1.0     6.3159581200000003    0.0000000000000000   -0.0764050400000000     0.0000000000000000    6.8544326900000003    0.0000000000000000    -1.8064466500000000    0.0000000000000000   11.8490883000000000 Nb Se Cl   4   4  12Direct   0.0737236000000000  0.3636676900000000  0.6465397600000000   0.0737236000000000  0.6363323100000000  0.1465397600000000   0.9262764000000000  0.3636676900000000  0.8534602400000000   0.9262764000000000  0.6363323100000000  0.3534602400000000   0.1727790300000000  0.0881524100000000  0.8017982400000000   0.8272209699999999  0.0881524100000000  0.6982017600000000   0.1727790300000000  0.9118475900000000  0.3017982400000000   0.8272209699999999  0.9118475900000000  0.1982017600000000   0.6344592499999999  0.2249420600000000  0.9264993300000000   0.6344592499999999  0.7750579399999999  0.4264993300000000   0.2444654800000000  0.4417971300000000  0.3051232500000000   0.1532343600000000  0.6758513600000000  0.5426309300000001   0.2444654800000000  0.5582028700000000  0.8051232500000001   0.3655407500000000  0.7750579399999999  0.0735006700000000   0.8467656400000000  0.6758513600000000  0.9573690700000000   0.7555345200000000  0.4417971300000000  0.1948767500000000   0.8467656400000000  0.3241486400000000  0.4573690700000000   0.7555345200000000  0.5582028700000000  0.6948767499999999   0.3655407500000000  0.2249420600000000  0.5735006700000000   0.1532343600000000  0.3241486400000000  0.0426309300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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