# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cd994d9b-fbb3-4735-b1e8-c99c6b781eb6/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 Tb3SbO7 / C222_1 (20) / materials id 755277](https://mdr.nims.go.jp/datasets/a551f3fa-c9c2-4f8e-a47e-0221672b1520)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </c></rc>    <rc><c>   8</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  56</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 Tb Sb O   1.0     7.4132121399999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4979906399999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4738860300000001 Tb Sb O  12   4  28Direct   0.2337118100000000  0.7663497300000000  0.2500197800000000   0.7662881900000000  0.7663497300000000  0.2499802200000000   0.4998873200000000  0.0000000000000000  0.0000000000000000   0.5001126800000000  0.0000000000000000  0.5000000000000000   0.7662881900000000  0.2336502700000000  0.7500197800000000   0.2337118100000000  0.2336502700000000  0.7499802200000000   0.7337118100000000  0.2663497300000000  0.2500197800000000   0.2662881900000000  0.2663497300000000  0.2499802200000000   0.9998873200000000  0.5000000000000000  0.0000000000000000   0.0001126800000000  0.5000000000000000  0.5000000000000000   0.2662881900000000  0.7336502700000000  0.7500197800000000   0.7337118100000000  0.7336502700000000  0.7499802200000000   0.0000005600000000  0.0000000000000000  0.5000000000000000   0.9999994400000000  0.0000000000000000  0.0000000000000000   0.5000005599999999  0.5000000000000000  0.5000000000000000   0.4999994400000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5706420300000000  0.7500000000000000   0.5000000000000000  0.8638955100000000  0.7500000000000000   0.1980138900000000  0.8753651000000000  0.5298213700000001   0.8019861100000000  0.8753651000000000  0.9701786300000000   0.5000000000000000  0.8700460500000000  0.2500000000000000   0.8019098300000000  0.8753923299999999  0.5297786700000000   0.1980901700000000  0.8753923299999999  0.9702213300000000   0.1980901700000000  0.1246076700000000  0.0297786700000000   0.8019098300000000  0.1246076700000000  0.4702213300000000   0.5000000000000000  0.1299539500000000  0.7500000000000000   0.8019861100000000  0.1246349000000000  0.0298213700000000   0.1980138900000000  0.1246349000000000  0.4701786300000000   0.5000000000000000  0.1361044900000000  0.2500000000000000   0.5000000000000000  0.4293579700000000  0.2500000000000000   0.0000000000000000  0.0706420300000000  0.7500000000000000   0.0000000000000000  0.3638955100000000  0.7500000000000000   0.6980138900000000  0.3753651000000000  0.5298213700000001   0.3019861100000000  0.3753651000000000  0.9701786300000000   0.0000000000000000  0.3700460500000000  0.2500000000000000   0.3019098300000000  0.3753923300000000  0.5297786700000000   0.6980901700000000  0.3753923300000000  0.9702213300000000   0.6980901700000000  0.6246076700000001  0.0297786700000000   0.3019098300000000  0.6246076700000001  0.4702213300000000   0.0000000000000000  0.6299539500000000  0.7500000000000000   0.3019861100000000  0.6246349000000000  0.0298213700000000   0.6980138900000000  0.6246349000000000  0.4701786300000000   0.0000000000000000  0.6361044900000000  0.2500000000000000   0.0000000000000000  0.9293579700000000  0.2500000000000000vasp-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     3     2     3 0.000 0.000 0.000