# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a910f404-49fc-43fa-b407-ad51a0e0205b/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 CsPF6 / R-3m (166) / materials id 675011](https://mdr.nims.go.jp/datasets/297a2982-3faa-4d20-a61f-b7bb7a60aef8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  72</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 P F   1.0     5.5887068900000001    0.0000000000000000    0.0000000000000000    -2.7943534500000000    4.8399621399999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.8954778700000006 Cs P F   3   3  18Direct   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.1376296100000000  0.8623703899999999  0.9368874600000000   0.7247407800000000  0.8623703899999999  0.9368874600000000   0.1376296100000000  0.2752592200000000  0.9368874600000000   0.5290370500000000  0.0580741100000000  0.3964458700000000   0.9419258900000000  0.4709629500000000  0.3964458700000000   0.5290370500000000  0.4709629500000000  0.3964458700000000   0.8042962800000000  0.1957037200000000  0.2702207900000000   0.3914074400000000  0.1957037200000000  0.2702207900000000   0.8042962800000000  0.6085925599999999  0.2702207900000000   0.1957037200000000  0.3914074400000000  0.7297792100000000   0.6085925599999999  0.8042962800000000  0.7297792100000000   0.1957037200000000  0.8042962800000000  0.7297792100000000   0.4709629500000000  0.5290370500000000  0.6035541300000000   0.0580741100000000  0.5290370500000000  0.6035541300000000   0.4709629500000000  0.9419258900000000  0.6035541300000000   0.8623703899999999  0.7247407800000000  0.0631125400000000   0.2752592200000000  0.1376296100000000  0.0631125400000000   0.8623703899999999  0.1376296100000000  0.0631125400000000vasp-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     4     4     1 0.000 0.000 0.000