# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5e2a231d-4e6e-4be1-8774-4c0d451f2ee6/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 LiNb3Cl8 / Cmce (64) / materials id 28463](https://mdr.nims.go.jp/datasets/ddf795e9-bfcf-4f02-97b3-fb9bd9cfeeb5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  64</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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Li Cl Nb   1.0    12.8047095300000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.2084148799999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.3930126200000004 Li Cl Nb   8  64  24Direct   0.5000000000000000  0.9171594000000000  0.5866423500000000   0.5000000000000000  0.5828405999999999  0.0866423500000000   0.5000000000000000  0.0828406000000000  0.4133576500000000   0.5000000000000000  0.4171594000000000  0.9133576500000000   0.0000000000000000  0.4171594000000000  0.5866423500000000   0.0000000000000000  0.0828406000000000  0.0866423500000000   0.0000000000000000  0.5828405999999999  0.4133576500000000   0.0000000000000000  0.9171594000000000  0.9133576500000000   0.3118963700000000  0.8890873200000000  0.8568175800000000   0.8656162400000000  0.0000000000000000  0.0000000000000000   0.6343837600000000  0.0000000000000000  0.5000000000000000   0.1343837600000000  0.0000000000000000  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0.5000000000000000  0.1245060800000000  0.9086811700000000   0.5000000000000000  0.3754939200000000  0.4086811700000000   0.5000000000000000  0.8754939200000000  0.0913188300000000   0.5000000000000000  0.6245060800000000  0.5913188300000001   0.5000000000000000  0.0921058300000000  0.1226204000000000   0.5000000000000000  0.4078941700000000  0.6226204000000000   0.5000000000000000  0.9078941700000001  0.8773796000000000   0.0000000000000000  0.0921058300000000  0.3773796000000000   0.1609133000000000  0.5000000000000000  0.0000000000000000   0.3390867000000000  0.5000000000000000  0.5000000000000000   0.8390867000000000  0.5000000000000000  0.0000000000000000   0.6609133000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.6245060800000000  0.9086811700000000   0.0000000000000000  0.8754939200000000  0.4086811700000000   0.0000000000000000  0.3754939200000000  0.0913188300000000   0.0000000000000000  0.1245060800000000  0.5913188300000001   0.0000000000000000  0.5921058299999999  0.1226204000000000   0.0000000000000000  0.9078941700000001  0.6226204000000000   0.0000000000000000  0.4078941700000000  0.8773796000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     1     1 0.000 0.000 0.000