# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bf0780e3-3745-4ebb-be57-6b4021820c86/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 LiClO4 / Pnma (62) / materials id 30301](https://mdr.nims.go.jp/datasets/4822173b-88a1-4de8-a785-343049833f1d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</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 = 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Li O Cl   1.0     8.6284802500000009    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.7788541100000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.8236338400000003 Li O Cl   4  16   4Direct   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.6479350600000000  0.2500000000000000  0.4562195000000000   0.8520649400000000  0.7500000000000000  0.9562195000000000   0.3520649400000000  0.7500000000000000  0.5437805000000000   0.1479350600000000  0.2500000000000000  0.0437805000000000   0.8719302799999999  0.4261528400000000  0.3276870700000000   0.6280697200000001  0.5738471600000000  0.8276870700000000   0.1280697200000000  0.9261528400000000  0.6723129299999999   0.3719302800000000  0.0738471600000000  0.1723129300000000   0.1280697200000000  0.5738471600000000  0.6723129299999999   0.3719302800000000  0.4261528400000000  0.1723129300000000   0.8719302799999999  0.0738471600000000  0.3276870700000000   0.6280697200000001  0.9261528400000000  0.8276870700000000   0.8705144800000000  0.2500000000000000  0.7506133000000000   0.6294855200000000  0.7500000000000000  0.2506133000000000   0.1294855200000000  0.7500000000000000  0.2493867000000000   0.3705144800000000  0.2500000000000000  0.7493867000000001   0.3176643200000000  0.2500000000000000  0.0349484100000000   0.1823356800000000  0.7500000000000000  0.5349484099999999   0.6823356800000000  0.7500000000000000  0.9650515900000000   0.8176643200000000  0.2500000000000000  0.4650515900000000vasp-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     3     4 0.000 0.000 0.000