# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/522b8ad3-d0eb-4f3d-b8f9-6084fb68ab6d/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 TlBO2 / P4_1 (76) / materials id 28244](https://mdr.nims.go.jp/datasets/5e6e84c5-61d8-4642-8772-b8554f8fea41)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</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 B O Tl   1.0     7.3429697500000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3429697500000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3820084599999998 B O Tl   8  16   8Direct   0.5481038400000000  0.5964582000000000  0.0212664800000000   0.4035418000000000  0.5481038400000000  0.2712664800000000   0.5964582000000000  0.4518961600000000  0.7712664800000000   0.4518961600000000  0.4035418000000000  0.5212664800000000   0.8679996500000000  0.5439229000000000  0.9197425000000000   0.4560771000000000  0.8679996500000000  0.1697425000000000   0.5439229000000000  0.1320003500000000  0.6697425000000000   0.1320003500000000  0.4560771000000000  0.4197425000000000   0.2069263900000000  0.5021430499999999  0.2886372700000000   0.4978569500000000  0.2069263900000000  0.5386372699999999   0.5021430499999999  0.7930736100000000  0.0386372700000000   0.7930736100000000  0.4978569500000000  0.7886372699999999   0.5139628500000000  0.4612745900000000  0.3809788100000000   0.5387254100000001  0.5139628500000000  0.6309788100000000   0.4612745900000000  0.4860371500000000  0.1309788100000000   0.4860371500000000  0.5387254100000001  0.8809788100000000   0.2505395900000000  0.4237959900000000  0.5339687300000000   0.5762040100000000  0.2505395900000000  0.7839687300000000   0.4237959900000000  0.7494604100000000  0.2839687300000000   0.7494604100000000  0.5762040100000000  0.0339687300000000   0.9507531500000000  0.4373124600000000  0.4407509000000000   0.5626875400000000  0.9507531500000000  0.6907509000000001   0.4373124600000000  0.0492468500000000  0.1907509000000000   0.0492468500000000  0.5626875400000000  0.9407509000000001   0.7467071900000000  0.9773053700000000  0.9064825200000000   0.0226946300000000  0.7467071900000000  0.1564825200000000   0.9773053700000000  0.2532928100000000  0.6564825200000000   0.2532928100000000  0.0226946300000000  0.4064825200000000   0.7362173400000001  0.7294288700000000  0.4936727800000000   0.2705711300000000  0.7362173400000001  0.7436727800000000   0.7294288700000000  0.2637826600000000  0.2436727800000000   0.2637826600000000  0.2705711300000000  0.9936727800000000vasp-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