# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/47f0ec5e-6cf9-47da-b763-9c1a8aa96719/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 Nb3ICl6 / Pa-3 (205) / materials id 28585](https://mdr.nims.go.jp/datasets/a020e7d3-adee-4e84-9bdb-4f1d08705637)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>   8</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </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/POSCAR-unitcell Cl Nb I   1.0    12.5572971300000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.5572971300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.5572971300000003 Cl Nb I  48  24   8Direct   0.6236305500000000  0.2208348100000000  0.0999898400000000   0.0999898400000000  0.6236305500000000  0.2208348100000000   0.2208348100000000  0.0999898400000000  0.6236305500000000   0.2791651900000000  0.9000101600000000  0.1236305500000000   0.5999898400000000  0.8763694500000000  0.7791651900000001   0.7791651900000001  0.5999898400000000  0.8763694500000000   0.4000101600000000  0.3763694500000000  0.7208348099999999   0.9000101600000000  0.1236305500000000  0.2791651900000000   0.7208348099999999  0.4000101600000000  0.3763694500000000   0.1236305500000000  0.2791651900000000  0.9000101600000000   0.3763694500000000  0.7208348099999999  0.4000101600000000   0.8763694500000000  0.7791651900000001  0.5999898400000000   0.3763694500000000  0.7791651900000001  0.9000101600000000   0.9000101600000000  0.3763694500000000  0.7791651900000001   0.7791651900000001  0.9000101600000000  0.3763694500000000   0.7208348099999999  0.0999898400000000  0.8763694500000000   0.4000101600000000  0.1236305500000000  0.2208348100000000   0.2208348100000000  0.4000101600000000  0.1236305500000000   0.5999898400000000  0.6236305500000000  0.2791651900000000   0.0999898400000000  0.8763694500000000  0.7208348099999999   0.2791651900000000  0.5999898400000000  0.6236305500000000   0.8763694500000000  0.7208348099999999  0.0999898400000000   0.6236305500000000  0.2791651900000000  0.5999898400000000   0.1236305500000000  0.2208348100000000  0.4000101600000000   0.7430882700000000  0.9790297200000000  0.1195341300000000   0.1195341300000000  0.7430882700000000  0.9790297200000000   0.9790297200000000  0.1195341300000000  0.7430882700000000   0.5209702800000000  0.8804658700000000  0.2430882700000000   0.6195341300000000  0.7569117300000000  0.0209702800000000   0.0209702800000000  0.6195341300000000  0.7569117300000000   0.3804658700000000  0.2569117300000000  0.4790297200000000   0.8804658700000000  0.2430882700000000  0.5209702800000000   0.4790297200000000  0.3804658700000000  0.2569117300000000   0.2430882700000000  0.5209702800000000  0.8804658700000000   0.2569117300000000  0.4790297200000000  0.3804658700000000   0.7569117300000000  0.0209702800000000  0.6195341300000000   0.2569117300000000  0.0209702800000000  0.8804658700000000   0.8804658700000000  0.2569117300000000  0.0209702800000000   0.0209702800000000  0.8804658700000000  0.2569117300000000   0.4790297200000000  0.1195341300000000  0.7569117300000000   0.3804658700000000  0.2430882700000000  0.9790297200000000   0.9790297200000000  0.3804658700000000  0.2430882700000000   0.6195341300000000  0.7430882700000000  0.5209702800000000   0.1195341300000000  0.7569117300000000  0.4790297200000000   0.5209702800000000  0.6195341300000000  0.7430882700000000   0.7569117300000000  0.4790297200000000  0.1195341300000000   0.7430882700000000  0.5209702800000000  0.6195341300000000   0.2430882700000000  0.9790297200000000  0.3804658700000000   0.5604086900000000  0.0435933500000000  0.1452917900000000   0.1452917900000000  0.5604086900000000  0.0435933500000000   0.0435933500000000  0.1452917900000000  0.5604086900000000   0.4564066500000000  0.8547082100000000  0.0604086900000000   0.6452917899999999  0.9395913100000000  0.9564066500000000   0.9564066500000000  0.6452917899999999  0.9395913100000000   0.3547082100000000  0.4395913100000000  0.5435933500000000   0.8547082100000000  0.0604086900000000  0.4564066500000000   0.5435933500000000  0.3547082100000000  0.4395913100000000   0.0604086900000000  0.4564066500000000  0.8547082100000000   0.4395913100000000  0.5435933500000000  0.3547082100000000   0.9395913100000000  0.9564066500000000  0.6452917899999999   0.4395913100000000  0.9564066500000000  0.8547082100000000   0.8547082100000000  0.4395913100000000  0.9564066500000000   0.9564066500000000  0.8547082100000000  0.4395913100000000   0.5435933500000000  0.1452917900000000  0.9395913100000000   0.3547082100000000  0.0604086900000000  0.0435933500000000   0.0435933500000000  0.3547082100000000  0.0604086900000000   0.6452917899999999  0.5604086900000000  0.4564066500000000   0.1452917900000000  0.9395913100000000  0.5435933500000000   0.4564066500000000  0.6452917899999999  0.5604086900000000   0.9395913100000000  0.5435933500000000  0.1452917900000000   0.5604086900000000  0.4564066500000000  0.6452917899999999   0.0604086900000000  0.0435933500000000  0.3547082100000000   0.1296329800000000  0.1296329800000000  0.1296329800000000   0.3703670200000000  0.8703670200000000  0.6296329800000000   0.6296329800000000  0.3703670200000000  0.8703670200000000   0.8703670200000000  0.6296329800000000  0.3703670200000000   0.8703670200000000  0.8703670200000000  0.8703670200000000   0.6296329800000000  0.1296329800000000  0.3703670200000000   0.3703670200000000  0.6296329800000000  0.1296329800000000   0.1296329800000000  0.3703670200000000  0.6296329800000000vasp-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     2     2     2 0.000 0.000 0.000