# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7c56cefb-3d1d-4a9d-b0a4-d25b4c02c902/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 Cs3Cu2(BiS2)5 / Pnnm (58) / materials id 669419](https://mdr.nims.go.jp/datasets/1f315389-512e-427f-b7bb-3e0df781c8b0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</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>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  30</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  60</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 Cu Bi S   1.0    14.9133367299999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   17.8162750699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.0378970100000000 Cs Cu Bi S   6   4  10  20Direct   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5232178199999999  0.7516099300000000  0.0000000000000000   0.9767821800000001  0.2516099300000000  0.5000000000000000   0.4767821800000000  0.2483900700000000  0.0000000000000000   0.0232178200000000  0.7483900700000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7824822100000000  0.7630943500000000  0.0000000000000000   0.2824822100000000  0.7369056500000000  0.5000000000000000   0.2175177900000000  0.2369056500000000  0.0000000000000000   0.7175177900000000  0.2630943500000000  0.5000000000000000   0.7126565700000000  0.4106650900000000  0.0000000000000000   0.2442308100000000  0.3900856100000000  0.5000000000000000   0.2873434300000000  0.5893349100000000  0.0000000000000000   0.7557691900000000  0.6099143899999999  0.5000000000000000   0.2557691900000000  0.8900856100000000  0.0000000000000000   0.2126565700000000  0.0893349100000000  0.5000000000000000   0.7873434300000000  0.9106650900000000  0.5000000000000000   0.7442308100000000  0.1099143900000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3643837000000000  0.8474586800000000  0.5000000000000000   0.5962900000000000  0.3641724500000000  0.5000000000000000   0.3833221700000000  0.4436008900000000  0.0000000000000000   0.8643837000000000  0.6525413200000000  0.0000000000000000   0.8228137000000000  0.4720571200000000  0.5000000000000000   0.4037100000000000  0.6358275500000000  0.5000000000000000   0.9037100000000000  0.8641724500000000  0.0000000000000000   0.7930147800000000  0.2759426700000000  0.0000000000000000   0.0962900000000000  0.1358275500000000  0.0000000000000000   0.7069852200000000  0.7759426700000001  0.5000000000000000   0.1166778300000000  0.9436008900000000  0.5000000000000000   0.2930147800000000  0.2240573300000000  0.5000000000000000   0.2069852200000000  0.7240573299999999  0.0000000000000000   0.3228137000000000  0.0279428800000000  0.0000000000000000   0.6771863000000000  0.9720571200000000  0.0000000000000000   0.8833221700000000  0.0563991100000000  0.5000000000000000   0.6356163000000000  0.1525413200000000  0.5000000000000000   0.1356163000000000  0.3474586800000000  0.0000000000000000   0.1771863000000000  0.5279428800000000  0.5000000000000000   0.6166778300000000  0.5563991100000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     1     1     5 0.000 0.000 0.000