# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1644889d-35a1-41eb-8ac4-9b7fb137461c/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 CsCaCO3F / P-62m (189) / materials id 862701](https://mdr.nims.go.jp/datasets/7a862929-8680-44ac-81b3-45fd037c49f3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   9</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </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 Cs Ca C O F   1.0     9.2464419600000003    0.0000000000000000    0.0000000000000000    -4.6232209700000002    8.0076536399999991    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.5077141699999999 Cs Ca C O F   3   3   3   9   3Direct   0.2797674400000000  0.2797674400000000  0.0000000000000000   0.0000000000000000  0.7202325600000000  0.0000000000000000   0.7202325600000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.3863040200000000  0.5000000000000000   0.3863040200000000  0.0000000000000000  0.5000000000000000   0.6136959799999999  0.6136959799999999  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.5000000000000000   0.6885028200000001  0.2053321100000000  0.5000000000000000   0.5168292900000000  0.3114971800000000  0.5000000000000000   0.7946678899999999  0.4831707100000000  0.5000000000000000   0.2053321100000000  0.6885028200000001  0.5000000000000000   0.3114971800000000  0.5168292900000000  0.5000000000000000   0.4831707100000000  0.7946678899999999  0.5000000000000000   0.0000000000000000  0.1399398200000000  0.5000000000000000   0.1399398200000000  0.0000000000000000  0.5000000000000000   0.8600601800000001  0.8600601800000001  0.5000000000000000   0.0000000000000000  0.3840965700000000  0.0000000000000000   0.3840965700000000  0.0000000000000000  0.0000000000000000   0.6159034299999999  0.6159034299999999  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