# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c0e2f4f4-06b8-4764-b1ff-dc6d4e29349a/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 Ca4Sb2S / I-42d (122) / materials id 35269](https://mdr.nims.go.jp/datasets/0ea03db2-3af8-4b0d-9e7e-99cd5028e7d6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 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 Ca S Sb   1.0     9.0337780999999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.0337780999999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3724953699999993 Ca S Sb  16   4   8Direct   0.5709608300000000  0.3089307700000000  0.3036392600000000   0.1910692300000000  0.0709608300000000  0.1963607400000000   0.8089307700000000  0.9290391700000000  0.1963607400000000   0.1910692300000000  0.4290391700000000  0.0536392600000000   0.0709608300000000  0.6910692300000000  0.4463607400000000   0.9290391700000000  0.3089307700000000  0.4463607400000000   0.9290391700000000  0.1910692300000000  0.8036392600000000   0.3089307700000000  0.0709608300000000  0.5536392600000000   0.0709608300000000  0.8089307700000000  0.8036392600000000   0.6910692300000000  0.5709608300000000  0.6963607400000000   0.3089307700000000  0.4290391700000000  0.6963607400000000   0.6910692300000000  0.9290391700000000  0.5536392600000000   0.5709608300000000  0.1910692300000000  0.9463607400000000   0.4290391700000000  0.8089307700000000  0.9463607400000000   0.4290391700000000  0.6910692300000000  0.3036392600000000   0.8089307700000000  0.5709608300000000  0.0536392600000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.3742710700000000  0.7500000000000000  0.6250000000000000   0.7500000000000000  0.6257289300000000  0.3750000000000000   0.6257289300000000  0.2500000000000000  0.6250000000000000   0.2500000000000000  0.3742710700000000  0.3750000000000000   0.8742710700000000  0.2500000000000000  0.1250000000000000   0.2500000000000000  0.1257289300000000  0.8750000000000000   0.1257289300000000  0.7500000000000000  0.1250000000000000   0.7500000000000000  0.8742710700000000  0.8750000000000000vasp-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     2     2 0.000 0.000 0.000