# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c101c2ee-232d-41b3-ab97-dd9293a867ac/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 ThTa2O7 / C2/m (12) / materials id 28611](https://mdr.nims.go.jp/datasets/f14d5cf7-0976-48ba-b49d-9e1a6f750070)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 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>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  12</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </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 Ta Th   1.0    15.4042858799999998    0.0000000000000000   -0.0142631700000000     0.0000000000000000    3.8841497500000002    0.0000000000000000    -0.8553173700000000    0.0000000000000000    8.2803477099999991 O Ta Th  28   8   4Direct   0.9872028400000000  0.0000000000000000  0.3591749400000000   0.5127971600000000  0.5000000000000000  0.6408250600000001   0.9429909800000000  0.0000000000000000  0.8906868200000000   0.5570090200000000  0.5000000000000000  0.1093131800000000   0.6072785600000000  0.0000000000000000  0.4315428100000000   0.8927214400000000  0.5000000000000000  0.5684571899999999   0.9139145800000000  0.5000000000000000  0.1091717000000000   0.5860854200000001  0.0000000000000000  0.8908283000000000   0.6957319000000000  0.5000000000000000  0.9976614600000000   0.8042681000000000  0.0000000000000000  0.0023385400000000   0.6980908400000000  0.5000000000000000  0.3326171800000000   0.8019091600000000  0.0000000000000000  0.6673828200000000   0.6681130700000000  0.5000000000000000  0.6929990300000000   0.8318869300000000  0.0000000000000000  0.3070009700000000   0.4872028400000000  0.5000000000000000  0.3591749400000000   0.0127971600000000  0.0000000000000000  0.6408250600000001   0.4429909800000000  0.5000000000000000  0.8906868200000000   0.0570090200000000  0.0000000000000000  0.1093131800000000   0.1072785600000000  0.5000000000000000  0.4315428100000000   0.3927214400000000  0.0000000000000000  0.5684571899999999   0.4139145800000000  0.0000000000000000  0.1091717000000000   0.0860854200000000  0.5000000000000000  0.8908283000000000   0.1957319000000000  0.0000000000000000  0.9976614600000000   0.3042681000000000  0.5000000000000000  0.0023385400000000   0.1980908400000000  0.0000000000000000  0.3326171800000000   0.3019091600000000  0.5000000000000000  0.6673828200000000   0.1681130700000000  0.0000000000000000  0.6929990300000000   0.3318869300000000  0.5000000000000000  0.3070009700000000   0.8912571700000000  0.0000000000000000  0.5213519500000000   0.6087428300000000  0.5000000000000000  0.4786480500000000   0.9279189900000000  0.0000000000000000  0.1334747800000000   0.5720810100000000  0.5000000000000000  0.8665252200000000   0.3912571700000000  0.5000000000000000  0.5213519500000000   0.1087428300000000  0.0000000000000000  0.4786480500000000   0.4279189900000000  0.5000000000000000  0.1334747800000000   0.0720810100000000  0.0000000000000000  0.8665252200000000   0.6868119100000001  0.0000000000000000  0.1660427900000000   0.8131880900000000  0.5000000000000000  0.8339572100000000   0.1868119100000000  0.5000000000000000  0.1660427900000000   0.3131880900000000  0.0000000000000000  0.8339572100000000vasp-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     1     5     2 0.000 0.000 0.000