# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f8a52007-f7b6-4867-940f-646bb1527b86/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 Tb2S2O / P2_1/c (14) / materials id 982366](https://mdr.nims.go.jp/datasets/44662131-0157-4765-8798-ee45ae7337cd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </c></rc>    <rc><c>  32</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Tb S O   1.0     8.1901247799999997    0.0000000000000000   -0.0151050700000000     0.0000000000000000    6.8680251500000002    0.0000000000000000    -1.1202273300000001    0.0000000000000000    6.7234564900000002 Tb S O   8   8   4Direct   0.9230598600000000  0.6419411900000001  0.1806699500000000   0.0769401400000000  0.1419411900000000  0.3193300500000000   0.0769401400000000  0.3580588100000000  0.8193300500000000   0.9230598600000000  0.8580588099999999  0.6806699500000000   0.3632005500000000  0.5542965300000000  0.2499374000000000   0.6367994500000000  0.0542965300000000  0.2500626000000000   0.6367994500000000  0.4457034700000000  0.7500626000000000   0.3632005500000000  0.9457034700000000  0.7499374000000000   0.4227440000000000  0.2778011600000000  0.9705073700000000   0.5772560000000000  0.7778011600000000  0.5294926300000000   0.5772560000000000  0.7221988400000000  0.0294926300000000   0.4227440000000000  0.2221988400000000  0.4705073700000000   0.8194902400000000  0.1354195900000000  0.9279249000000001   0.1805097600000000  0.6354195899999999  0.5720750999999999   0.1805097600000000  0.8645804100000000  0.0720751000000000   0.8194902400000000  0.3645804100000000  0.4279249000000000   0.1169750000000000  0.0872853600000000  0.6496315699999999   0.8830249999999999  0.5872853600000000  0.8503684300000001   0.8830249999999999  0.9127146400000000  0.3503684300000000   0.1169750000000000  0.4127146400000000  0.1496315700000000vasp-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     3     3 0.000 0.000 0.000