# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b49078b2-b7bd-4fa8-9422-bce8262594fa/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 Tl2TeO3 / Pban (50) / materials id 543028](https://mdr.nims.go.jp/datasets/c7578584-2bb0-4a70-8c67-78c7c3db7379)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 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 Tl Te O   1.0    10.8062667500000007    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.4795739899999987    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.1746368900000004 Tl Te O  16   8  24Direct   0.6288144900000000  0.4170657400000000  0.2456858300000000   0.3711855100000000  0.5829342600000000  0.2456858300000000   0.6288144900000000  0.5829342600000000  0.7543141700000000   0.3711855100000000  0.4170657400000000  0.7543141700000000   0.8711855100000000  0.0829342600000000  0.7543141700000000   0.1288144900000000  0.9170657400000000  0.7543141700000000   0.8711855100000000  0.9170657400000000  0.2456858300000000   0.1288144900000000  0.0829342600000000  0.2456858300000000   0.6141865600000000  0.2545844300000000  0.7620997000000000   0.3858134400000000  0.7454155700000000  0.7620997000000000   0.6141865600000000  0.7454155700000000  0.2379003000000000   0.3858134400000000  0.2545844300000000  0.2379003000000000   0.8858134400000000  0.2454155700000000  0.2379003000000000   0.1141865600000000  0.7545844300000000  0.2379003000000000   0.8858134400000000  0.7545844300000000  0.7620997000000000   0.1141865600000000  0.2454155700000000  0.7620997000000000   0.6303104900000001  0.0827078100000000  0.2421874700000000   0.3696895100000000  0.9172921900000000  0.2421874700000000   0.6303104900000001  0.9172921900000000  0.7578125300000000   0.3696895100000000  0.0827078100000000  0.7578125300000000   0.8696895099999999  0.4172921900000000  0.7578125300000000   0.1303104900000000  0.5827078100000000  0.7578125300000000   0.8696895099999999  0.5827078100000000  0.2421874700000000   0.1303104900000000  0.4172921900000000  0.2421874700000000   0.6967881700000000  0.4385289300000000  0.7239211900000000   0.3032118300000000  0.5614710700000001  0.7239211900000000   0.6967881700000000  0.5614710700000001  0.2760788100000000   0.3032118300000000  0.4385289300000000  0.2760788100000000   0.8032118300000000  0.0614710700000000  0.2760788100000000   0.1967881700000000  0.9385289300000000  0.2760788100000000   0.8032118300000000  0.9385289300000000  0.7239211900000000   0.1967881700000000  0.0614710700000000  0.7239211900000000   0.8609987500000000  0.3042190800000000  0.6928737800000000   0.1390012500000000  0.6957809200000000  0.6928737800000000   0.8609987500000000  0.6957809200000000  0.3071262200000000   0.1390012500000000  0.3042190800000000  0.3071262200000000   0.6390012500000000  0.1957809200000000  0.3071262200000000   0.3609987500000000  0.8042190800000000  0.3071262200000000   0.6390012500000000  0.8042190800000000  0.6928737800000000   0.3609987500000000  0.1957809200000000  0.6928737800000000   0.8686208600000001  0.4114196900000000  0.1263939900000000   0.1313791400000000  0.5885803100000000  0.1263939900000000   0.8686208600000001  0.5885803100000000  0.8736060100000000   0.1313791400000000  0.4114196900000000  0.8736060100000000   0.6313791399999999  0.0885803100000000  0.8736060100000000   0.3686208600000000  0.9114196900000000  0.8736060100000000   0.6313791399999999  0.9114196900000000  0.1263939900000000   0.3686208600000000  0.0885803100000000  0.1263939900000000vasp-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     1     4 0.000 0.000 0.000