# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f0736b55-ecfc-4656-8148-ef0b091c73d6/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 Sm(ErS2)3 / P2_1/m (11) / materials id 13283](https://mdr.nims.go.jp/datasets/9c004292-26a7-4ca3-94a7-046cbb7ca1f3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     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>  72</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  12</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>  36</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 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 S Sm Er   1.0    10.8235277599999993    0.0000000000000000   -0.0144414000000000     0.0000000000000000    3.8848873099999999    0.0000000000000000    -3.5841205399999998    0.0000000000000000   10.5289398199999997 S Sm Er  12   2   6Direct   0.3051522800000000  0.7500000000000000  0.7508008800000000   0.6948477200000001  0.2500000000000000  0.2491991200000000   0.4166922800000000  0.7500000000000000  0.0960876600000000   0.5833077200000000  0.2500000000000000  0.9039123400000000   0.6166995700000000  0.7500000000000000  0.4640374600000000   0.3833004300000000  0.2500000000000000  0.5359625400000000   0.9805893300000000  0.7500000000000000  0.6133542200000000   0.0194106700000000  0.2500000000000000  0.3866457800000000   0.1049940600000000  0.2500000000000000  0.9407540700000000   0.8950059400000000  0.7500000000000000  0.0592459300000000   0.7604326000000000  0.2500000000000000  0.7260529700000000   0.2395674000000000  0.7500000000000000  0.2739470300000000   0.5479649799999999  0.7500000000000000  0.6945360400000000   0.4520350200000000  0.2500000000000000  0.3054639600000000   0.6603501800000000  0.7500000000000000  0.0851467200000000   0.3396498200000000  0.2500000000000000  0.9148532800000000   0.1808783300000000  0.7500000000000000  0.5020899700000000   0.8191216700000000  0.2500000000000000  0.4979100300000000   0.9381724300000001  0.7500000000000000  0.8322319800000000   0.0618275700000000  0.2500000000000000  0.1677680200000000vasp-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