# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/23c46f38-53bf-48dc-b128-f90ec9986c53/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 U(TeO3)3 / Pa-3 (205) / materials id 554219](https://mdr.nims.go.jp/datasets/62684427-4202-497e-b756-ebcbf3e7f721)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 06Sep2000                   </c></rc>    <rc><c>  24</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  72</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 U Te O   1.0    11.2434958900000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.2434958900000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2434958900000002 U Te O   8  24  72Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.4541239800000000  0.2614921700000000  0.7182436700000000   0.2385078300000000  0.2817563300000000  0.9541239800000000   0.7817563300000000  0.5458760200000000  0.7614921700000000   0.9541239800000000  0.2614921700000000  0.7817563300000000   0.0458760200000000  0.7385078300000000  0.2182436700000000   0.2817563300000000  0.5458760200000000  0.7385078300000000   0.5458760200000000  0.7385078300000000  0.2817563300000000   0.5458760200000000  0.7614921700000000  0.7817563300000000   0.7817563300000000  0.9541239800000000  0.2614921700000000   0.9541239800000000  0.2385078300000000  0.2817563300000000   0.2614921700000000  0.7817563300000000  0.9541239800000000   0.7614921700000000  0.7182436700000000  0.0458760200000000   0.7385078300000000  0.2817563300000000  0.5458760200000000   0.2614921700000000  0.7182436700000000  0.4541239800000000   0.2182436700000000  0.4541239800000000  0.2385078300000000   0.7182436700000000  0.4541239800000000  0.2614921700000000   0.7182436700000000  0.0458760200000000  0.7614921700000000   0.0458760200000000  0.7614921700000000  0.7182436700000000   0.2385078300000000  0.2182436700000000  0.4541239800000000   0.2182436700000000  0.0458760200000000  0.7385078300000000   0.7385078300000000  0.2182436700000000  0.0458760200000000   0.4541239800000000  0.2385078300000000  0.2182436700000000   0.7614921700000000  0.7817563300000000  0.5458760200000000   0.2817563300000000  0.9541239800000000  0.2385078300000000   0.4061550600000000  0.9061550600000000  0.5938449400000000   0.1566043700000000  0.1126684500000000  0.5876120800000000   0.0938449400000000  0.0938449400000000  0.0938449400000000   0.9054679000000000  0.4054679000000000  0.0945321000000000   0.4176164900000000  0.5990923000000000  0.8256974699999999   0.3873315500000000  0.0876120800000000  0.1566043700000000   0.5938449400000000  0.4061550600000000  0.9061550600000000   0.5876120800000000  0.1566043700000000  0.1126684500000000   0.3433956300000000  0.8873315500000000  0.0876120800000000   0.9123879200000000  0.6566043699999999  0.1126684500000000   0.5945321000000000  0.5945321000000000  0.5945321000000000   0.5823835100000000  0.4009077000000000  0.1743025300000000   0.4054679000000000  0.0945321000000000  0.9054679000000000   0.0823835100000000  0.0990923000000000  0.8256974699999999   0.6126684499999999  0.5876120800000000  0.3433956300000000   0.0876120800000000  0.1566043700000000  0.3873315500000000   0.5990923000000000  0.8256974699999999  0.4176164900000000   0.0938449400000000  0.4061550600000000  0.5938449400000000   0.0945321000000000  0.9054679000000000  0.4054679000000000   0.2717654000000000  0.2717654000000000  0.2717654000000000   0.4009077000000000  0.3256974700000000  0.0823835100000000   0.1566043700000000  0.3873315500000000  0.0876120800000000   0.5938449400000000  0.0938449400000000  0.4061550600000000   0.9009077000000000  0.1743025300000000  0.9176164900000000   0.9176164900000000  0.9009077000000000  0.1743025300000000   0.2282346000000000  0.7717654000000000  0.2717654000000000   0.0823835100000000  0.4009077000000000  0.3256974700000000   0.8873315500000000  0.4123879200000000  0.8433956300000001   0.0990923000000000  0.6743025300000001  0.5823835100000000   0.4123879200000000  0.6566043699999999  0.3873315500000000   0.3256974700000000  0.0823835100000000  0.4009077000000000   0.3256974700000000  0.4176164900000000  0.9009077000000000   0.8256974699999999  0.0823835100000000  0.0990923000000000   0.4061550600000000  0.5938449400000000  0.0938449400000000   0.8433956300000001  0.8873315500000000  0.4123879200000000   0.8433956300000001  0.6126684499999999  0.9123879200000000   0.0945321000000000  0.5945321000000000  0.9054679000000000   0.6566043699999999  0.3873315500000000  0.4123879200000000   0.4054679000000000  0.4054679000000000  0.4054679000000000   0.9061550600000000  0.5938449400000000  0.4061550600000000   0.4123879200000000  0.8433956300000001  0.8873315500000000   0.1126684500000000  0.5876120800000000  0.1566043700000000   0.0876120800000000  0.3433956300000000  0.8873315500000000   0.2282346000000000  0.7282346000000000  0.7717654000000000   0.5823835100000000  0.0990923000000000  0.6743025300000001   0.0990923000000000  0.8256974699999999  0.0823835100000000   0.1743025300000000  0.5823835100000000  0.4009077000000000   0.6566043699999999  0.1126684500000000  0.9123879200000000   0.7282346000000000  0.7282346000000000  0.7282346000000000   0.2717654000000000  0.2282346000000000  0.7717654000000000   0.9061550600000000  0.9061550600000000  0.9061550600000000   0.9176164900000000  0.5990923000000000  0.6743025300000001   0.1126684500000000  0.9123879200000000  0.6566043699999999   0.5876120800000000  0.3433956300000000  0.6126684499999999   0.7282346000000000  0.7717654000000000  0.2282346000000000   0.6743025300000001  0.9176164900000000  0.5990923000000000   0.6126684499999999  0.9123879200000000  0.8433956300000001   0.1743025300000000  0.9176164900000000  0.9009077000000000   0.4176164900000000  0.9009077000000000  0.3256974700000000   0.8256974699999999  0.4176164900000000  0.5990923000000000   0.6743025300000001  0.5823835100000000  0.0990923000000000   0.4009077000000000  0.1743025300000000  0.5823835100000000   0.9009077000000000  0.3256974700000000  0.4176164900000000   0.5990923000000000  0.6743025300000001  0.9176164900000000   0.3873315500000000  0.4123879200000000  0.6566043699999999   0.9054679000000000  0.0945321000000000  0.5945321000000000   0.9123879200000000  0.8433956300000001  0.6126684499999999   0.3433956300000000  0.6126684499999999  0.5876120800000000   0.7717654000000000  0.2717654000000000  0.2282346000000000   0.7717654000000000  0.2282346000000000  0.7282346000000000   0.8873315500000000  0.0876120800000000  0.3433956300000000   0.5945321000000000  0.9054679000000000  0.0945321000000000vasp-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     2 0.000 0.000 0.000