# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/543d3571-74d7-46f6-8d3d-3e98a61a2531/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 TlPO3 / P-42_1c (114) / materials id 27144](https://mdr.nims.go.jp/datasets/4650830c-763e-4c28-ac9d-22e2967bc0ef)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </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 P Tl   1.0     7.5791732300000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.5791732300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.0731908099999998 O P Tl  24   8   8Direct   0.1942179500000000  0.6135455200000000  0.0358860900000000   0.8057820500000000  0.3864544800000000  0.0358860900000000   0.1135455200000000  0.6942179500000000  0.5358860900000000   0.3864544800000000  0.1942179500000000  0.9641139100000000   0.6135455200000000  0.8057820500000000  0.9641139100000000   0.6942179500000000  0.8864544800000000  0.4641139100000000   0.3057820500000000  0.1135455200000000  0.4641139100000000   0.8864544800000000  0.3057820500000000  0.5358860900000000   0.2291916100000000  0.8004061300000000  0.8416103200000000   0.7708083900000000  0.1995938700000000  0.8416103200000000   0.3004061300000000  0.7291916100000000  0.3416103200000000   0.1995938700000000  0.2291916100000000  0.1583896800000000   0.8004061300000000  0.7708083900000000  0.1583896800000000   0.7291916100000000  0.6995938700000000  0.6583896800000000   0.2708083900000000  0.3004061300000000  0.6583896800000000   0.6995938700000000  0.2708083900000000  0.3416103200000000   0.5578476800000001  0.3003502900000000  0.5534212700000001   0.3003502900000000  0.4421523200000000  0.4465787300000000   0.6996497100000000  0.5578476800000001  0.4465787300000000   0.9421523200000000  0.8003502900000000  0.9465787300000000   0.0578476800000000  0.1996497100000000  0.9465787300000000   0.4421523200000000  0.6996497100000000  0.5534212700000001   0.8003502900000000  0.0578476800000000  0.0534212700000000   0.1996497100000000  0.9421523200000000  0.0534212700000000   0.1535003500000000  0.7777994500000001  0.9661592600000000   0.8464996499999999  0.2222005500000000  0.9661592600000000   0.2777994500000000  0.6535003500000001  0.4661592600000000   0.2222005500000000  0.1535003500000000  0.0338407400000000   0.7777994500000001  0.8464996499999999  0.0338407400000000   0.6535003500000001  0.7222005499999999  0.5338407400000000   0.3464996500000000  0.2777994500000000  0.5338407400000000   0.7222005499999999  0.3464996500000000  0.4661592600000000   0.5000000000000000  0.5000000000000000  0.8345254400000000   0.5000000000000000  0.5000000000000000  0.1654745600000000   0.0000000000000000  0.0000000000000000  0.6654745600000000   0.0000000000000000  0.0000000000000000  0.3345254400000000   0.5000000000000000  0.0000000000000000  0.7757535400000000   0.0000000000000000  0.5000000000000000  0.2242464600000000   0.0000000000000000  0.5000000000000000  0.7242464600000000   0.5000000000000000  0.0000000000000000  0.2757535400000000vasp-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     3     2 0.000 0.000 0.000