# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a37d9eaf-577a-4eed-88c6-5fe51c1df642/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 TlP(HO2)2 / Pbcn (60) / materials id 643701](https://mdr.nims.go.jp/datasets/ae24da76-f74f-4e81-ad2d-d479f9dcdfc1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  64</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 Tl P H O   1.0     4.4693758499999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.4444813900000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.3881179899999996 Tl P H O   4   4   8  16Direct   0.0000000000000000  0.3653987200000000  0.2500000000000000   0.5000000000000000  0.1346012800000000  0.7500000000000000   0.0000000000000000  0.6346012800000000  0.7500000000000000   0.5000000000000000  0.8653987200000000  0.2500000000000000   0.0000000000000000  0.1256778000000000  0.2500000000000000   0.5000000000000000  0.3743222000000000  0.7500000000000000   0.0000000000000000  0.8743221999999999  0.7500000000000000   0.5000000000000000  0.6256778000000001  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.6855856200000000  0.2500000000000000   0.5000000000000000  0.8144143800000000  0.7500000000000000   0.0000000000000000  0.3144143800000000  0.7500000000000000   0.5000000000000000  0.1855856200000000  0.2500000000000000   0.8704116900000000  0.0655168300000000  0.4288028800000000   0.6295883099999999  0.4344831700000000  0.9288028800000000   0.3704116900000000  0.4344831700000000  0.5711971200000000   0.1295883100000000  0.0655168300000000  0.0711971200000000   0.1295883100000000  0.9344831700000000  0.5711971200000000   0.3704116900000000  0.5655168300000000  0.0711971200000000   0.6295883099999999  0.5655168300000000  0.4288028800000000   0.8704116900000000  0.9344831700000000  0.9288028800000000   0.2568630800000000  0.1887502500000000  0.3313653200000000   0.2431369200000000  0.3112497500000000  0.8313653200000000   0.7568630800000000  0.3112497500000000  0.6686346800000000   0.7431369200000000  0.1887502500000000  0.1686346800000000   0.7431369200000000  0.8112497500000000  0.6686346800000000   0.7568630800000000  0.6887502500000000  0.1686346800000000   0.2431369200000000  0.6887502500000000  0.3313653200000000   0.2568630800000000  0.8112497500000000  0.8313653200000000vasp-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     4     1     3 0.000 0.000 0.000