# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/21260048-e87b-4609-be8a-e14b2555ca96/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 Nb3ClO7 / Pnma (62) / materials id 29698](https://mdr.nims.go.jp/datasets/bf19519e-9eba-489e-b37f-17bfc239624d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  84</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  36</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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/POSCAR-unitcell O Cl Nb   1.0    15.7121354600000007    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.9759176099999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.8747301400000000 O Cl Nb  28   4  12Direct   0.5667398800000000  0.6264345700000000  0.0067918900000000   0.4755890100000000  0.7500000000000000  0.5173684000000001   0.9755890100000000  0.7500000000000000  0.9826316000000000   0.5244109900000000  0.2500000000000000  0.4826316000000000   0.8856231900000000  0.6159051799999999  0.4931801100000000   0.6143768100000000  0.3840948200000000  0.9931801099999999   0.1143768100000000  0.1159051800000000  0.5068198900000001   0.3856231900000000  0.8840948200000001  0.0068198900000000   0.1143768100000000  0.3840948200000000  0.5068198900000001   0.3856231900000000  0.6159051799999999  0.0068198900000000   0.8856231900000000  0.8840948200000001  0.4931801100000000   0.6143768100000000  0.1159051800000000  0.9931801099999999   0.2008530500000000  0.9694406500000000  0.0025494900000000   0.2991469500000000  0.0305593500000000  0.5025494900000000   0.7991469500000000  0.4694406500000000  0.9974505100000000   0.0667398800000000  0.6264345700000000  0.4932081100000000   0.7991469500000000  0.0305593500000000  0.9974505100000000   0.7008530500000000  0.9694406500000000  0.4974505100000000   0.2008530500000000  0.5305593500000000  0.0025494900000000   0.2991469500000000  0.4694406500000000  0.5025494900000000   0.4332601200000000  0.1264345700000000  0.9932081100000000   0.0667398800000000  0.8735654300000000  0.4932081100000000   0.7008530500000000  0.5305593500000000  0.4974505100000000   0.9332601200000000  0.3735654300000000  0.5067918900000000   0.5667398800000000  0.8735654300000000  0.0067918900000000   0.9332601200000000  0.1264345700000000  0.5067918900000000   0.4332601200000000  0.3735654300000000  0.9932081100000000   0.0244109900000000  0.2500000000000000  0.0173684000000000   0.2594108700000000  0.2500000000000000  0.0079132600000000   0.2405891300000000  0.7500000000000000  0.5079132600000000   0.7405891300000000  0.7500000000000000  0.9920867400000000   0.7594108700000000  0.2500000000000000  0.4920867400000000   0.1650780400000000  0.5377331500000000  0.5013887500000000   0.4688902900000000  0.7500000000000000  0.0466522900000000   0.9688902900000000  0.7500000000000000  0.4533477100000000   0.5311097100000000  0.2500000000000000  0.9533477100000000   0.0311097100000000  0.2500000000000000  0.5466522899999999   0.3349219600000000  0.4622668500000000  0.0013887500000000   0.8349219600000000  0.0377331500000000  0.4986112500000000   0.6650780400000000  0.9622668500000000  0.9986112500000000   0.8349219600000000  0.4622668500000000  0.4986112500000000   0.6650780400000000  0.5377331500000000  0.9986112500000000   0.1650780400000000  0.9622668500000000  0.5013887500000000   0.3349219600000000  0.0377331500000000  0.0013887500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     1     2     5 0.000 0.000 0.000