# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6b8a7518-0c8d-4795-b0ea-79c38142c7ae/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 Ba2V(CuS2)3 / C2/c (15) / materials id 560493](https://mdr.nims.go.jp/datasets/16c0398c-bb32-4027-a9eb-3f502fddc63e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>V </c><c>     50.94100000</c><c>     11.00000000</c><c>  PAW_PBE V_pv 07Sep2000                </c></rc>    <rc><c>  24</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  48</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 Ba V Cu S   1.0    14.9003258899999995    0.0000000000000000   -0.1022792800000000     0.0000000000000000    8.8069033000000001    0.0000000000000000    -7.2875843600000003    0.0000000000000000    7.6729548200000002 Ba V Cu S   8   4  12  24Direct   0.6798147400000000  0.4670678200000000  0.0554921400000000   0.3201852600000000  0.4670678200000000  0.4445078600000000   0.8201852600000000  0.0329321800000000  0.9445078600000000   0.1798147400000000  0.0329321800000000  0.5554921400000000   0.1798147400000000  0.9670678200000000  0.0554921400000000   0.8201852600000000  0.9670678200000000  0.4445078600000000   0.3201852600000000  0.5329321800000000  0.9445078600000000   0.6798147400000000  0.5329321800000000  0.5554921400000000   0.0000000000000000  0.6405933400000000  0.2500000000000000   0.5000000000000000  0.8594066600000000  0.7500000000000000   0.5000000000000000  0.1405933400000000  0.2500000000000000   0.0000000000000000  0.3594066600000000  0.7500000000000000   0.0076571700000000  0.6603071200000000  0.5062088200000000   0.0076571700000000  0.3396928800000000  0.0062088200000000   0.5000000000000000  0.1643292600000000  0.7500000000000000   0.0000000000000000  0.3356707400000000  0.2500000000000000   0.4923428300000000  0.8396928800000000  0.4937911800000000   0.4923428300000000  0.1603071200000000  0.9937911800000000   0.5076571700000000  0.1603071200000000  0.5062088200000000   0.5076571700000000  0.8396928800000000  0.0062088200000000   0.0000000000000000  0.6643292599999999  0.7500000000000000   0.5000000000000000  0.8356707400000000  0.2500000000000000   0.9923428300000000  0.3396928800000000  0.4937911800000000   0.9923428300000000  0.6603071200000000  0.9937911800000000   0.8811152799999999  0.5001898200000000  0.0136063200000000   0.1210869500000000  0.1850029400000000  0.2385863700000000   0.6188847200000001  0.9998101800000000  0.9863936800000001   0.6242655699999999  0.7238756100000000  0.7582743700000000   0.3789130500000000  0.3149970600000000  0.7614136300000001   0.1210869500000000  0.8149970600000001  0.7385863699999999   0.8757344300000000  0.7761243900000000  0.2417256300000000   0.1188847200000000  0.5001898200000000  0.4863936800000000   0.1242655700000000  0.7761243900000000  0.2582743700000000   0.3789130500000000  0.6850029399999999  0.2614136300000000   0.3811152800000000  0.9998101800000000  0.5136063199999998   0.3757344300000000  0.7238756100000000  0.7417256300000000   0.3811152800000000  0.0001898200000000  0.0136063200000000   0.6210869500000000  0.6850029399999999  0.2385863700000000   0.1188847200000000  0.4998101800000000  0.9863936800000001   0.1242655700000000  0.2238756100000000  0.7582743700000000   0.8789130500000000  0.8149970600000001  0.7614136300000001   0.6210869500000000  0.3149970600000000  0.7385863699999999   0.3757344300000000  0.2761243900000000  0.2417256300000000   0.6188847200000001  0.0001898200000000  0.4863936800000000   0.6242655699999999  0.2761243900000000  0.2582743700000000   0.8789130500000000  0.1850029400000000  0.2614136300000000   0.8811152799999999  0.4998101800000000  0.5136063199999998   0.8757344300000000  0.2238756100000000  0.7417256300000000vasp-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     2     2     3 0.000 0.000 0.000