# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2ff276ac-0c42-40b9-bc25-fedef5b41147/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(LuS2)2 / Pnma (62) / materials id 505362](https://mdr.nims.go.jp/datasets/4bc869bb-a6f8-414d-9ef3-2c7dfd1559e0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </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 Ca Lu S   1.0    12.5828135099999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.7867603800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.7828712200000005 Ca Lu S   4   8  16Direct   0.3678457200000000  0.2500000000000000  0.0836418400000000   0.6321542800000000  0.7500000000000000  0.9163581600000000   0.8678457200000000  0.2500000000000000  0.4163581600000000   0.1321542800000000  0.7500000000000000  0.5836418400000001   0.1056238800000000  0.2500000000000000  0.9161693200000000   0.8943761200000000  0.7500000000000000  0.0838306800000000   0.6056238800000000  0.2500000000000000  0.5838306799999999   0.3943761200000000  0.7500000000000000  0.4161693200000000   0.1477516600000000  0.2500000000000000  0.2986579200000000   0.8522483400000000  0.7500000000000000  0.7013420800000000   0.6477516600000000  0.2500000000000000  0.2013420800000000   0.3522483400000000  0.7500000000000000  0.7986579200000000   0.2170004000000000  0.2500000000000000  0.7378711800000000   0.7829996000000000  0.7500000000000000  0.2621288200000000   0.7170004000000000  0.2500000000000000  0.7621288200000000   0.2829996000000000  0.7500000000000000  0.2378711800000000   0.2596985100000000  0.2500000000000000  0.4739593800000000   0.7403014900000000  0.7500000000000000  0.5260406200000001   0.7596985100000000  0.2500000000000000  0.0260406200000000   0.2403014900000000  0.7500000000000000  0.9739593800000000   0.4692090400000000  0.2500000000000000  0.8817286500000000   0.5307909600000000  0.7500000000000000  0.1182713500000000   0.9692090400000000  0.2500000000000000  0.6182713500000000   0.0307909600000000  0.7500000000000000  0.3817286500000000   0.0360909000000000  0.2500000000000000  0.1180118200000000   0.9639091000000000  0.7500000000000000  0.8819881800000000   0.5360909000000000  0.2500000000000000  0.3819881800000000   0.4639091000000000  0.7500000000000000  0.6180118200000000vasp-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     5     2 0.000 0.000 0.000