# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e267d5f5-c5cc-49b4-91d1-3bde7bceaa4b/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 Rb4Cl2O / I-42d (122) / materials id 38099](https://mdr.nims.go.jp/datasets/5420b7bd-7cce-4b6b-96ca-16ed1eb5a83c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  64</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cl O Rb   1.0     9.1612281800000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.1612281800000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9938521999999992 Cl O Rb   8   4  16Direct   0.2500000000000000  0.8918406300000000  0.8750000000000000   0.3918406300000000  0.2500000000000000  0.6250000000000000   0.7500000000000000  0.1081593700000000  0.8750000000000000   0.1081593700000000  0.2500000000000000  0.1250000000000000   0.7500000000000000  0.3918406300000000  0.3750000000000000   0.8918406300000000  0.7500000000000000  0.1250000000000000   0.2500000000000000  0.6081593700000000  0.3750000000000000   0.6081593700000000  0.7500000000000000  0.6250000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2124074700000000  0.5655044300000001  0.0465688900000000   0.9344955699999999  0.7875925300000000  0.7965688900000000   0.2875925300000000  0.5655044300000001  0.7034311100000000   0.0655044300000000  0.2124074700000000  0.7965688900000000   0.9344955699999999  0.7124074700000000  0.4534311100000000   0.2875925300000000  0.9344955699999999  0.5465688900000000   0.0655044300000000  0.2875925300000000  0.4534311100000000   0.2124074700000000  0.9344955699999999  0.2034311100000000   0.7124074700000000  0.0655044300000000  0.5465688900000000   0.4344955700000000  0.2875925300000000  0.2965688900000000   0.7875925300000000  0.0655044300000000  0.2034311100000000   0.5655044300000001  0.7124074700000000  0.2965688900000000   0.4344955700000000  0.2124074700000000  0.9534311100000000   0.7875925300000000  0.4344955700000000  0.0465688900000000   0.5655044300000001  0.7875925300000000  0.9534311100000000   0.7124074700000000  0.4344955700000000  0.7034311100000000vasp-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     2     2     2 0.000 0.000 0.000