# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/22871ec4-6d3a-4be4-8fef-05494d146c29/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 ZrTlCdF7 / Cmcm (63) / materials id 561423](https://mdr.nims.go.jp/datasets/6cbdf296-193b-4f49-a497-549b9b6cdc6c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </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 Zr Tl Cd F   1.0     6.8442121399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.0346310400000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5031263599999996 Zr Tl Cd F   4   4   4  28Direct   0.5000000000000000  0.6935211000000000  0.2500000000000000   0.5000000000000000  0.3064789000000000  0.7500000000000000   0.0000000000000000  0.1935211000000000  0.2500000000000000   0.0000000000000000  0.8064789000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.3075598200000000  0.2500000000000000   0.5000000000000000  0.6924401800000000  0.7500000000000000   0.0000000000000000  0.8075598200000000  0.2500000000000000   0.0000000000000000  0.1924401800000000  0.7500000000000000   0.5000000000000000  0.2955781900000000  0.9864488100000000   0.2950360500000000  0.1410796000000000  0.2500000000000000   0.7049639500000000  0.1410796000000000  0.2500000000000000   0.7049639500000000  0.8589204000000000  0.7500000000000000   0.5000000000000000  0.2955781900000000  0.5135511900000000   0.5000000000000000  0.7044218099999999  0.0135511900000000   0.3232623200000000  0.1497895900000000  0.7500000000000000   0.6767376800000000  0.1497895900000000  0.7500000000000000   0.2950360500000000  0.8589204000000000  0.7500000000000000   0.3232623200000000  0.8502104100000000  0.2500000000000000   0.5000000000000000  0.7044218099999999  0.4864488100000000   0.6767376800000000  0.8502104100000000  0.2500000000000000   0.5000000000000000  0.5097834800000001  0.2500000000000000   0.5000000000000000  0.4902165200000000  0.7500000000000000   0.0000000000000000  0.7955781900000000  0.9864488100000000   0.7950360500000000  0.6410796000000001  0.2500000000000000   0.2049639500000000  0.6410796000000001  0.2500000000000000   0.2049639500000000  0.3589204000000000  0.7500000000000000   0.0000000000000000  0.7955781900000000  0.5135511900000000   0.0000000000000000  0.2044218100000000  0.0135511900000000   0.8232623200000000  0.6497895899999999  0.7500000000000000   0.1767376800000000  0.6497895899999999  0.7500000000000000   0.7950360500000000  0.3589204000000000  0.7500000000000000   0.8232623200000000  0.3502104100000000  0.2500000000000000   0.0000000000000000  0.2044218100000000  0.4864488100000000   0.1767376800000000  0.3502104100000000  0.2500000000000000   0.0000000000000000  0.0097834800000000  0.2500000000000000   0.0000000000000000  0.9902165200000000  0.7500000000000000vasp-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