# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/357b1a2c-1939-49f9-a354-879cfaa906cf/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 CsSiBiS4 / P2_1/c (14) / materials id 558426](https://mdr.nims.go.jp/datasets/2f4b6b3b-044c-4e5f-b060-db77481771e7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  64</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 = 336.295700     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cs Si Bi S   1.0     9.2644089399999991    0.0000000000000000   -0.0067579300000000     0.0000000000000000    6.7804730299999996    0.0000000000000000    -3.9775622500000001    0.0000000000000000   12.2912409700000005 Cs Si Bi S   4   4   4  16Direct   0.5645759000000000  0.7582996600000000  0.3861355900000000   0.4354241000000000  0.2582996600000000  0.1138644100000000   0.4354241000000000  0.2417003400000000  0.6138644100000000   0.5645759000000000  0.7417003400000000  0.8861355900000000   0.8310159800000000  0.2577150700000000  0.3540504000000000   0.1689840200000000  0.7577150699999999  0.1459496000000000   0.1689840200000000  0.7422849300000001  0.6459496000000000   0.8310159800000000  0.2422849300000000  0.8540504000000000   0.0489741000000000  0.8329692800000000  0.3684334500000000   0.9510259000000000  0.3329692800000000  0.1315665500000000   0.9510259000000000  0.1670307200000000  0.6315665500000001   0.0489741000000000  0.6670307200000001  0.8684334499999999   0.8010052100000000  0.9772400300000000  0.7616452000000000   0.0648498800000000  0.2198003500000000  0.4507844200000000   0.7881454100000000  0.4723654800000000  0.7368631500000000   0.0648498800000000  0.2801996500000000  0.9507844200000000   0.6913180000000000  0.2508381400000000  0.4558193600000000   0.1989947900000000  0.0227599700000000  0.2383548000000000   0.3086820000000000  0.7508381399999999  0.0441806400000000   0.9351501200000000  0.7801996500000000  0.5492155800000000   0.6913180000000000  0.2491618600000000  0.9558193600000000   0.2118545900000000  0.5276345200000000  0.2631368500000000   0.2118545900000000  0.9723654800000000  0.7631368500000000   0.3086820000000000  0.7491618600000001  0.5441806400000000   0.8010052100000000  0.5227599700000001  0.2616452000000000   0.7881454100000000  0.0276345200000000  0.2368631500000000   0.1989947900000000  0.4772400300000000  0.7383548000000000   0.9351501200000000  0.7198003500000000  0.0492155800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     3     2 0.000 0.000 0.000