# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/feb13e31-3f93-4bf8-a7f3-69899f39a823/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 CsAu2F7 / C2/c (15) / materials id 554737](https://mdr.nims.go.jp/datasets/4cd8bc31-3929-4832-a5ba-437e5cb6cfcd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </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 Cs Au F   1.0    11.3794940199999992    0.0000000000000000   -0.0834916200000000     0.0000000000000000   10.7061006200000008    0.0000000000000000    -4.1325974499999996    0.0000000000000000    6.2141856100000004 Cs Au F   4   8  28Direct   0.5000000000000000  0.1920964900000000  0.2500000000000000   0.5000000000000000  0.8079035100000000  0.7500000000000000   0.0000000000000000  0.6920964900000000  0.2500000000000000   0.0000000000000000  0.3079035100000000  0.7500000000000000   0.8146264800000000  0.1006581300000000  0.1466840600000000   0.1853735200000000  0.1006581300000000  0.3533159400000000   0.1853735200000000  0.8993418700000000  0.8533159400000000   0.8146264800000000  0.8993418700000000  0.6466840600000000   0.3146264800000000  0.6006581300000000  0.1466840600000000   0.6853735200000000  0.6006581300000000  0.3533159400000000   0.6853735200000000  0.3993418700000000  0.8533159400000000   0.3146264800000000  0.3993418700000000  0.6466840600000000   0.1375622300000000  0.9540839900000000  0.4498000500000000   0.3670743300000000  0.9677134800000000  0.9541422400000000   0.1375622300000000  0.0459160100000000  0.9498000500000000   0.7338666700000001  0.7493251400000001  0.2602720500000000   0.8624377700000000  0.9540839900000000  0.0501999500000000   0.2661333300000000  0.2506748600000000  0.7397279500000000   0.5000000000000000  0.6834796599999999  0.2500000000000000   0.2661333300000000  0.7493251400000001  0.2397279500000000   0.7338666700000001  0.2506748600000000  0.7602720500000000   0.6329256700000000  0.0322865200000000  0.0458577600000000   0.8624377700000000  0.0459160100000000  0.5501999500000000   0.6329256700000000  0.9677134800000000  0.5458577600000001   0.5000000000000000  0.3165203400000000  0.7500000000000000   0.3670743300000000  0.0322865200000000  0.4541422400000000   0.6375622300000000  0.4540839900000000  0.4498000500000000   0.8670743300000000  0.4677134800000000  0.9541422400000000   0.6375622300000000  0.5459160100000000  0.9498000500000000   0.2338666700000000  0.2493251400000000  0.2602720500000000   0.3624377700000000  0.4540839900000000  0.0501999500000000   0.7661333299999999  0.7506748599999999  0.7397279500000000   0.0000000000000000  0.1834796600000000  0.2500000000000000   0.7661333299999999  0.2493251400000000  0.2397279500000000   0.2338666700000000  0.7506748599999999  0.7602720500000000   0.1329256700000000  0.5322865200000000  0.0458577600000000   0.3624377700000000  0.5459160100000000  0.5501999500000000   0.1329256700000000  0.4677134800000000  0.5458577600000001   0.0000000000000000  0.8165203400000001  0.7500000000000000   0.8670743300000000  0.5322865200000000  0.4541422400000000vasp-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     3 0.000 0.000 0.000