# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9672fe6d-7993-476e-a656-fc6d8f28f66a/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(ErSe2)3 / P2_1/m (11) / materials id 13282](https://mdr.nims.go.jp/datasets/fc52c80f-caff-488f-a73b-2fc0074832cc)

## 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>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 = 275.021500     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 = 275.021500     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 Se Sm Er   1.0    11.3396362600000007    0.0000000000000000   -0.0136343800000000     0.0000000000000000    4.0281510100000002    0.0000000000000000    -3.8273724499999999    0.0000000000000000   11.0098404799999994 Se Sm Er  12   2   6Direct   0.8044104300000000  0.7500000000000000  0.7497694900000000   0.1955895700000000  0.2500000000000000  0.2502305100000000   0.9155616200000000  0.7500000000000000  0.0965716700000000   0.0844383800000000  0.2500000000000000  0.9034283300000000   0.1160005600000000  0.7500000000000000  0.4660469500000000   0.8839994400000000  0.2500000000000000  0.5339530500000000   0.4829647800000000  0.7500000000000000  0.6159370399999999   0.5170352200000000  0.2500000000000000  0.3840629600000000   0.6068324400000000  0.2500000000000000  0.9407710600000000   0.3931675600000000  0.7500000000000000  0.0592289400000000   0.2581603000000000  0.2500000000000000  0.7249048499999999   0.7418397000000000  0.7500000000000000  0.2750951500000000   0.0469729400000000  0.7500000000000000  0.6958346700000000   0.9530270600000000  0.2500000000000000  0.3041653300000000   0.1584059800000000  0.7500000000000000  0.0841178200000000   0.8415940200000001  0.2500000000000000  0.9158821800000000   0.6813741700000000  0.7500000000000000  0.5009842400000000   0.3186258300000000  0.2500000000000000  0.4990157600000000   0.4365093300000000  0.7500000000000000  0.8331784400000000   0.5634906700000000  0.2500000000000000  0.1668215600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 275.021500     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