# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dede330e-f066-4dcd-9e08-0493abd228be/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 Tb2Se2O7 / P4_2/ncm (138) / materials id 30313](https://mdr.nims.go.jp/datasets/bb6ea5c1-1ec3-458a-adce-17bbf4cb61bc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  84</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 O Se Tb   1.0    10.5468504500000009    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.5468504500000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2093002200000003 O Se Tb  28   8   8Direct   0.9316620400000000  0.7525869199999999  0.8810685100000000   0.0683379600000000  0.2474130800000000  0.8810685100000000   0.2525869200000000  0.5683379600000000  0.3810685100000000   0.7474130800000001  0.4316620400000000  0.3810685100000000   0.7525869199999999  0.9316620400000000  0.6189314900000000   0.5683379600000000  0.2525869200000000  0.1189314900000000   0.4316620400000000  0.7474130800000001  0.1189314900000000   0.2474130800000000  0.0683379600000000  0.6189314900000000   0.5683379600000000  0.7474130800000001  0.6189314900000000   0.4316620400000000  0.2525869200000000  0.6189314900000000   0.2474130800000000  0.9316620400000000  0.1189314900000000   0.7525869199999999  0.0683379600000000  0.1189314900000000   0.7474130800000001  0.5683379600000000  0.8810685100000000   0.9316620400000000  0.2474130800000000  0.3810685100000000   0.0683379600000000  0.7525869199999999  0.3810685100000000   0.2525869200000000  0.4316620400000000  0.8810685100000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3133612600000000  0.8133612600000000  0.5584758300000000   0.6866387400000000  0.8133612600000000  0.0584758300000000   0.3133612600000000  0.1866387400000000  0.0584758300000000   0.6866387400000000  0.1866387400000000  0.5584758300000000   0.8133612600000000  0.6866387400000000  0.4415241700000000   0.1866387400000000  0.3133612600000000  0.4415241700000000   0.8133612600000000  0.3133612600000000  0.9415241700000000   0.1866387400000000  0.6866387400000000  0.9415241700000000   0.1211500100000000  0.6211500100000000  0.2141350600000000   0.8788499900000000  0.3788499900000000  0.2141350600000000   0.1211500100000000  0.3788499900000000  0.7141350600000000   0.8788499900000000  0.6211500100000000  0.7141350600000000   0.6211500100000000  0.1211500100000000  0.2858649400000000   0.3788499900000000  0.1211500100000000  0.7858649400000000   0.6211500100000000  0.8788499900000000  0.7858649400000000   0.3788499900000000  0.8788499900000000  0.2858649400000000   0.8780945300000000  0.1219054700000000  0.7500000000000000   0.3780945300000000  0.3780945300000000  0.2500000000000000   0.6219054700000000  0.6219054700000000  0.2500000000000000   0.1219054700000000  0.8780945300000000  0.7500000000000000   0.6219054700000000  0.3780945300000000  0.7500000000000000   0.1219054700000000  0.1219054700000000  0.2500000000000000   0.8780945300000000  0.8780945300000000  0.2500000000000000   0.3780945300000000  0.6219054700000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     4 0.000 0.000 0.000