# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4b141f9d-c2f3-4b9d-b6cc-fca5074bbcd4/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 La2Th5O13 / R3m (160) / materials id 756142](https://mdr.nims.go.jp/datasets/fc5a64b8-e410-4363-a678-3953b1a88fc8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  15</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </c></rc>    <rc><c>  39</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 La Th O   1.0     3.9356962100000001    0.0000000000000000    0.0000000000000000    -1.9678481000000001    3.4084129100000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   68.1857193299999977 La Th O   6  15  39Direct   0.6666666700000000  0.3333333300000000  0.3315045400000000   0.6666666700000000  0.3333333300000000  0.0501885100000000   0.3333333300000000  0.6666666700000000  0.6648378800000000   0.3333333300000000  0.6666666700000000  0.3835218400000000   0.0000000000000000  0.0000000000000000  0.9981712100000000   0.0000000000000000  0.0000000000000000  0.7168551800000000   0.3333333300000000  0.6666666700000000  0.0960616100000000   0.0000000000000000  0.0000000000000000  0.1431161500000000   0.6666666700000000  0.3333333300000000  0.1901936200000000   0.3333333300000000  0.6666666700000000  0.2372906500000000   0.0000000000000000  0.0000000000000000  0.2841921800000000   0.0000000000000000  0.0000000000000000  0.4293949400000000   0.6666666700000000  0.3333333300000000  0.4764494900000000   0.3333333300000000  0.6666666700000000  0.5235269499999999   0.0000000000000000  0.0000000000000000  0.5706239799999999   0.6666666700000000  0.3333333300000000  0.6175255200000000   0.6666666700000000  0.3333333300000000  0.7627282700000000   0.3333333300000000  0.6666666700000000  0.8097828200000000   0.0000000000000000  0.0000000000000000  0.8568602900000000   0.6666666700000000  0.3333333300000000  0.9039573100000000   0.3333333300000000  0.6666666700000000  0.9508588500000000   0.0000000000000000  0.0000000000000000  0.0306064900000000   0.3333333300000000  0.6666666700000000  0.0611138100000000   0.6666666700000000  0.3333333300000000  0.0852014500000000   0.3333333300000000  0.6666666700000000  0.1319729900000000   0.0000000000000000  0.0000000000000000  0.1084461300000000   0.0000000000000000  0.0000000000000000  0.1790605100000000   0.6666666700000000  0.3333333300000000  0.1554969100000000   0.3333333300000000  0.6666666700000000  0.2025677700000000   0.6666666700000000  0.3333333300000000  0.2261621300000000   0.0000000000000000  0.0000000000000000  0.2497384500000000   0.6666666700000000  0.3333333300000000  0.2958567600000000   0.0000000000000000  0.0000000000000000  0.3230002300000000   0.3333333300000000  0.6666666700000000  0.2729912500000000   0.6666666700000000  0.3333333300000000  0.3639398200000000   0.0000000000000000  0.0000000000000000  0.3944471500000000   0.3333333300000000  0.6666666700000000  0.4185347900000000   0.0000000000000000  0.0000000000000000  0.4653063200000000   0.6666666700000000  0.3333333300000000  0.4417794700000000   0.6666666700000000  0.3333333300000000  0.5123938400000000   0.3333333300000000  0.6666666700000000  0.4888302500000000   0.0000000000000000  0.0000000000000000  0.5359011000000000   0.3333333300000000  0.6666666700000000  0.5594954599999999   0.6666666700000000  0.3333333300000000  0.5830717900000000   0.3333333300000000  0.6666666700000000  0.6291901000000000   0.6666666700000000  0.3333333300000000  0.6563335600000000   0.0000000000000000  0.0000000000000000  0.6063245900000001   0.3333333300000000  0.6666666700000000  0.6972731500000000   0.6666666700000000  0.3333333300000000  0.7277804800000001   0.0000000000000000  0.0000000000000000  0.7518681200000000   0.6666666700000000  0.3333333300000000  0.7986396600000000   0.3333333300000000  0.6666666700000000  0.7751128000000000   0.3333333300000000  0.6666666700000000  0.8457271700000000   0.0000000000000000  0.0000000000000000  0.8221635800000000   0.6666666700000000  0.3333333300000000  0.8692344300000000   0.0000000000000000  0.0000000000000000  0.8928287900000000   0.3333333300000000  0.6666666700000000  0.9164051200000000   0.0000000000000000  0.0000000000000000  0.9625234300000000   0.3333333300000000  0.6666666700000000  0.9896669000000000   0.6666666700000000  0.3333333300000000  0.9396579200000000vasp-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     6     6     1 0.000 0.000 0.000