# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/72f0bd41-31e4-4d46-8715-2b3e79f937be/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 RbCaCO3F / P-62m (189) / materials id 867757](https://mdr.nims.go.jp/datasets/027d7b8f-7d6a-4757-9038-cb2483486d7e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   9</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   9</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   9</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  27</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   9</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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/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 Rb Ca C O F   1.0     9.1536180700000003    0.0000000000000000    0.0000000000000000    -4.5768090299999997    7.9272657799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.4160790299999997 Rb Ca C O F   3   3   3   9   3Direct   0.2822945200000000  0.0000000000000000  0.0000000000000000   0.7177054800000000  0.7177054800000000  0.0000000000000000   0.0000000000000000  0.2822945200000000  0.0000000000000000   0.3869771200000000  0.3869771200000000  0.5000000000000000   0.0000000000000000  0.6130228799999999  0.5000000000000000   0.6130228799999999  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.5000000000000000   0.1411229500000000  0.1411229500000000  0.5000000000000000   0.0000000000000000  0.8588770500000000  0.5000000000000000   0.8588770500000000  0.0000000000000000  0.5000000000000000   0.2042313500000000  0.5150273700000000  0.5000000000000000   0.3107960100000000  0.7957686500000000  0.5000000000000000   0.4849726300000000  0.6892039900000000  0.5000000000000000   0.7957686500000000  0.3107960100000000  0.5000000000000000   0.6892039900000000  0.4849726300000000  0.5000000000000000   0.5150273700000000  0.2042313500000000  0.5000000000000000   0.3845146700000000  0.3845146700000000  0.0000000000000000   0.0000000000000000  0.6154853300000001  0.0000000000000000   0.6154853300000001  0.0000000000000000  0.0000000000000000vasp-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     4 0.000 0.000 0.000