# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ae2e7b00-f5d5-4b2d-816a-0926d721bca5/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 RbZrCdF7 / Cmcm (63) / materials id 558514](https://mdr.nims.go.jp/datasets/0f93ad07-2cf7-45c5-92da-83005ec9e643)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>   8</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  56</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/POSCAR-unitcell Rb Zr Cd F   1.0     6.8254280100000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.1057169800000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5314905599999999 Rb Zr Cd F   4   4   4  28Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.3066376300000000  0.7500000000000000   0.0000000000000000  0.6933623700000000  0.2500000000000000   0.5000000000000000  0.8066376300000000  0.7500000000000000   0.5000000000000000  0.1933623700000000  0.2500000000000000   0.0000000000000000  0.3079471300000000  0.2500000000000000   0.0000000000000000  0.6920528699999999  0.7500000000000000   0.5000000000000000  0.8079471300000001  0.2500000000000000   0.5000000000000000  0.1920528700000000  0.7500000000000000   0.0000000000000000  0.2960247500000000  0.5138399800000000   0.2049851700000000  0.8583946099999999  0.7500000000000000   0.7950148300000000  0.8583946099999999  0.7500000000000000   0.8232025700000000  0.8489888200000000  0.2500000000000000   0.1767974300000000  0.8489888200000000  0.2500000000000000   0.0000000000000000  0.2960247500000000  0.9861600200000000   0.2049851700000000  0.1416053900000000  0.2500000000000000   0.8232025700000000  0.1510111800000000  0.7500000000000000   0.1767974300000000  0.1510111800000000  0.7500000000000000   0.0000000000000000  0.4899553300000000  0.7500000000000000   0.0000000000000000  0.7039752500000001  0.0138399800000000   0.0000000000000000  0.7039752500000001  0.4861600200000000   0.0000000000000000  0.5100446700000000  0.2500000000000000   0.7950148300000000  0.1416053900000000  0.2500000000000000   0.5000000000000000  0.7960247499999999  0.5138399800000000   0.7049851700000000  0.3583946100000000  0.7500000000000000   0.2950148300000000  0.3583946100000000  0.7500000000000000   0.3232025700000000  0.3489888200000000  0.2500000000000000   0.6767974299999999  0.3489888200000000  0.2500000000000000   0.5000000000000000  0.7960247499999999  0.9861600200000000   0.7049851700000000  0.6416053900000001  0.2500000000000000   0.3232025700000000  0.6510111800000000  0.7500000000000000   0.6767974299999999  0.6510111800000000  0.7500000000000000   0.5000000000000000  0.9899553300000000  0.7500000000000000   0.5000000000000000  0.2039752500000000  0.0138399800000000   0.5000000000000000  0.2039752500000000  0.4861600200000000   0.5000000000000000  0.0100446700000000  0.2500000000000000   0.2950148300000000  0.6416053900000001  0.2500000000000000vasp-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     3     2     2 0.000 0.000 0.000