# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ba36c9bf-2ad1-4fb6-9632-c9725194f5ea/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 TlNO3 / Pnma (62) / materials id 5915](https://mdr.nims.go.jp/datasets/ab5e8a9b-5dcb-4cb1-98b8-de616eed736c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</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 N O Tl   1.0    12.1293590899999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.8746473100000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.1733983600000002 N O Tl   8  24   8Direct   0.8624919200000000  0.2500000000000000  0.6636477300000000   0.6375080799999999  0.7500000000000000  0.1636477300000000   0.1375080800000000  0.7500000000000000  0.3363522700000000   0.3624919200000000  0.2500000000000000  0.8363522700000000   0.8908805399999999  0.7500000000000000  0.7310634200000000   0.6091194600000001  0.2500000000000000  0.2310634200000000   0.1091194600000000  0.2500000000000000  0.2689365800000000   0.3908805400000000  0.7500000000000000  0.7689365800000000   0.3229417900000000  0.2500000000000000  0.6482481400000000   0.1770582100000000  0.7500000000000000  0.1482481400000000   0.6770582100000000  0.7500000000000000  0.3517518600000000   0.8229417900000000  0.2500000000000000  0.8517518600000000   0.4642766500000000  0.2500000000000000  0.8718472200000000   0.0357233500000000  0.7500000000000000  0.3718472200000000   0.5357233500000000  0.7500000000000000  0.1281527800000000   0.9642766500000000  0.2500000000000000  0.6281527800000000   0.3563183100000000  0.8895363500000000  0.8402760400000000   0.1436816900000000  0.1104636500000000  0.3402760400000000   0.6436816900000000  0.3895363500000000  0.1597239600000000   0.8563183100000000  0.6104636500000000  0.6597239600000000   0.6436816900000000  0.1104636500000000  0.1597239600000000   0.8563183100000000  0.8895363500000000  0.6597239600000000   0.3563183100000000  0.6104636500000000  0.8402760400000000   0.1436816900000000  0.3895363500000000  0.3402760400000000   0.4630932200000000  0.7500000000000000  0.6177348100000000   0.0369067800000000  0.2500000000000000  0.1177348100000000   0.5369067800000000  0.2500000000000000  0.3822651900000000   0.9630932200000000  0.7500000000000000  0.8822651900000000   0.2958433400000000  0.2500000000000000  0.9974191600000000   0.2041566600000000  0.7500000000000000  0.4974191600000000   0.7041566600000000  0.7500000000000000  0.0025808400000000   0.7958433400000000  0.2500000000000000  0.5025808400000000   0.3720471500000000  0.9944958800000000  0.2965979700000000   0.1279528500000000  0.0055041200000000  0.7965979700000000   0.6279528500000000  0.4944958800000000  0.7034020300000000   0.8720471500000000  0.5055041200000000  0.2034020300000000   0.6279528500000000  0.0055041200000000  0.7034020300000000   0.8720471500000000  0.9944958800000000  0.2034020300000000   0.3720471500000000  0.5055041200000000  0.2965979700000000   0.1279528500000000  0.4944958800000000  0.7965979700000000vasp-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     3 0.000 0.000 0.000