# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ef4aed55-6ef3-475b-a8bb-20b826ca8f39/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 Y2HfS5 / Pnma (62) / materials id 16919](https://mdr.nims.go.jp/datasets/0e021e8c-e009-4a03-b078-b3ce59c3109f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  16</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 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/POSCAR-unitcell S Y Hf   1.0    11.3508244400000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.6538368999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.1507270500000004 S Y Hf  20   8   4Direct   0.7915706400000000  0.2500000000000000  0.8119693400000000   0.7084293600000000  0.7500000000000000  0.3119693400000000   0.2084293600000000  0.7500000000000000  0.1880306600000000   0.2915706400000000  0.2500000000000000  0.6880306600000000   0.0033828100000000  0.2500000000000000  0.5521183700000001   0.4966171900000000  0.7500000000000000  0.0521183700000000   0.9966171900000000  0.7500000000000000  0.4478816300000000   0.5033828100000000  0.2500000000000000  0.9478816300000000   0.6815683800000000  0.2500000000000000  0.3332453900000000   0.8184316200000000  0.7500000000000000  0.8332453900000000   0.3184316200000000  0.7500000000000000  0.6667546100000000   0.1815683800000000  0.2500000000000000  0.1667546100000000   0.4078356300000000  0.4615807900000000  0.3367965700000000   0.0921643700000000  0.5384192100000000  0.8367965700000000   0.5921643700000000  0.9615807900000000  0.6632034300000000   0.9078356300000000  0.0384192100000000  0.1632034300000000   0.5921643700000000  0.5384192100000000  0.6632034300000000   0.9078356300000000  0.4615807900000000  0.1632034300000000   0.4078356300000000  0.0384192100000000  0.3367965700000000   0.0921643700000000  0.9615807900000000  0.8367965700000000   0.1783277100000000  0.5025864700000000  0.4743283900000000   0.3216722900000000  0.4974135300000000  0.9743283900000000   0.8216722900000000  0.0025864700000000  0.5256716100000001   0.6783277100000000  0.9974135300000000  0.0256716100000000   0.3216722900000000  0.0025864700000000  0.9743283900000000   0.1783277100000000  0.9974135300000000  0.4743283900000000   0.6783277100000000  0.5025864700000000  0.0256716100000000   0.8216722900000000  0.4974135300000000  0.5256716100000001   0.0067301200000000  0.2500000000000000  0.9233834800000000   0.4932698800000000  0.7500000000000000  0.4233834800000000   0.9932698800000000  0.7500000000000000  0.0766165200000000   0.5067301200000001  0.2500000000000000  0.5766165200000000vasp-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     3 0.000 0.000 0.000