# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/87cbffb3-c053-4d91-8624-d0b69c1ac954/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 Ca(BS2)2 / Pa-3 (205) / materials id 30958](https://mdr.nims.go.jp/datasets/add00e11-b958-41ea-a75c-b70508f31fe0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 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>    <rc><c>  12</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 B S Ca   1.0    11.1067970799999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.1067970799999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1067970799999998 B S Ca  24  48  12Direct   0.1286066400000000  0.6934941700000000  0.6459084300000000   0.6286066400000000  0.8065058300000000  0.3540915700000000   0.8713933600000000  0.1934941700000000  0.8540915700000000   0.8065058300000000  0.3540915700000000  0.6286066400000000   0.8540915700000000  0.8713933600000000  0.1934941700000000   0.3540915700000000  0.6286066400000000  0.8065058300000000   0.6934941700000000  0.6459084300000000  0.1286066400000000   0.6459084300000000  0.1286066400000000  0.6934941700000000   0.1934941700000000  0.8540915700000000  0.8713933600000000   0.3065058300000000  0.1459084300000000  0.3713933600000000   0.1459084300000000  0.3713933600000000  0.3065058300000000   0.3713933600000000  0.3065058300000000  0.1459084300000000   0.8713933600000000  0.3065058300000000  0.3540915700000000   0.3713933600000000  0.1934941700000000  0.6459084300000000   0.1286066400000000  0.8065058300000000  0.1459084300000000   0.1934941700000000  0.6459084300000000  0.3713933600000000   0.1459084300000000  0.1286066400000000  0.8065058300000000   0.6459084300000000  0.3713933600000000  0.1934941700000000   0.3065058300000000  0.3540915700000000  0.8713933600000000   0.3540915700000000  0.8713933600000000  0.3065058300000000   0.8065058300000000  0.1459084300000000  0.1286066400000000   0.6934941700000000  0.8540915700000000  0.6286066400000000   0.8540915700000000  0.6286066400000000  0.6934941700000000   0.6286066400000000  0.6934941700000000  0.8540915700000000   0.0833222300000000  0.7759940200000000  0.9792234100000000   0.5833222300000001  0.7240059800000000  0.0207765900000000   0.9166777699999999  0.2759940200000000  0.5207765900000000   0.7240059800000000  0.0207765900000000  0.5833222300000001   0.5207765900000000  0.9166777699999999  0.2759940200000000   0.0207765900000000  0.5833222300000001  0.7240059800000000   0.7759940200000000  0.9792234100000000  0.0833222300000000   0.9792234100000000  0.0833222300000000  0.7759940200000000   0.2759940200000000  0.5207765900000000  0.9166777699999999   0.2240059800000000  0.4792234100000000  0.4166777700000000   0.4792234100000000  0.4166777700000000  0.2240059800000000   0.4166777700000000  0.2240059800000000  0.4792234100000000   0.9166777699999999  0.2240059800000000  0.0207765900000000   0.4166777700000000  0.2759940200000000  0.9792234100000000   0.0833222300000000  0.7240059800000000  0.4792234100000000   0.2759940200000000  0.9792234100000000  0.4166777700000000   0.4792234100000000  0.0833222300000000  0.7240059800000000   0.9792234100000000  0.4166777700000000  0.2759940200000000   0.2240059800000000  0.0207765900000000  0.9166777699999999   0.0207765900000000  0.9166777699999999  0.2240059800000000   0.7240059800000000  0.4792234100000000  0.0833222300000000   0.7759940200000000  0.5207765900000000  0.5833222300000001   0.5207765900000000  0.5833222300000001  0.7759940200000000   0.5833222300000001  0.7759940200000000  0.5207765900000000   0.3522715900000000  0.7881534000000000  0.8726193400000000   0.8522715900000000  0.7118466000000000  0.1273806600000000   0.6477284100000000  0.2881534000000000  0.6273806600000000   0.7118466000000000  0.1273806600000000  0.8522715900000000   0.6273806600000000  0.6477284100000000  0.2881534000000000   0.1273806600000000  0.8522715900000000  0.7118466000000000   0.7881534000000000  0.8726193400000000  0.3522715900000000   0.8726193400000000  0.3522715900000000  0.7881534000000000   0.2881534000000000  0.6273806600000000  0.6477284100000000   0.2118466000000000  0.3726193400000000  0.1477284100000000   0.3726193400000000  0.1477284100000000  0.2118466000000000   0.1477284100000000  0.2118466000000000  0.3726193400000000   0.6477284100000000  0.2118466000000000  0.1273806600000000   0.1477284100000000  0.2881534000000000  0.8726193400000000   0.3522715900000000  0.7118466000000000  0.3726193400000000   0.2881534000000000  0.8726193400000000  0.1477284100000000   0.3726193400000000  0.3522715900000000  0.7118466000000000   0.8726193400000000  0.1477284100000000  0.2881534000000000   0.2118466000000000  0.1273806600000000  0.6477284100000000   0.1273806600000000  0.6477284100000000  0.2118466000000000   0.7118466000000000  0.3726193400000000  0.3522715900000000   0.7881534000000000  0.6273806600000000  0.8522715900000000   0.6273806600000000  0.8522715900000000  0.7881534000000000   0.8522715900000000  0.7881534000000000  0.6273806600000000   0.8728020400000001  0.6271979599999999  0.3728020400000000   0.6271979599999999  0.3728020400000000  0.8728020400000001   0.3728020400000000  0.8728020400000001  0.6271979599999999   0.1271979600000000  0.1271979600000000  0.1271979600000000   0.1271979600000000  0.3728020400000000  0.6271979599999999   0.3728020400000000  0.6271979599999999  0.1271979600000000   0.6271979599999999  0.1271979600000000  0.3728020400000000   0.8728020400000001  0.8728020400000001  0.8728020400000001   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     2 0.000 0.000 0.000