# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a329ed69-285e-4897-8e86-c645e59ac7fe/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 Tl2SnO3 / Pnma (62) / materials id 540586](https://mdr.nims.go.jp/datasets/9cea8f1a-1f3e-4627-b16b-3988a1c79043)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     6     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  48</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Tl Sn O   1.0    10.1998856199999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.2512276199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.3582865200000001 Tl Sn O   8   4  12Direct   0.6327918200000000  0.7500000000000000  0.1035775200000000   0.3672081800000000  0.2500000000000000  0.8964224800000000   0.1327918200000000  0.7500000000000000  0.3964224800000000   0.8672081800000000  0.2500000000000000  0.6035775200000000   0.7915865100000000  0.7500000000000000  0.3492034100000000   0.2084134900000000  0.2500000000000000  0.6507965900000000   0.2915865100000000  0.7500000000000000  0.1507965900000000   0.7084134900000000  0.2500000000000000  0.8492034100000000   0.9596148400000000  0.2500000000000000  0.1114068900000000   0.0403851600000000  0.7500000000000000  0.8885931100000000   0.4596148400000000  0.2500000000000000  0.3885931100000000   0.5403851600000000  0.7500000000000000  0.6114068900000000   0.8921708300000000  0.7500000000000000  0.0091260300000000   0.1078291700000000  0.2500000000000000  0.9908739700000000   0.3921708300000000  0.7500000000000000  0.4908739700000000   0.6078291700000000  0.2500000000000000  0.5091260300000000   0.5426454300000000  0.7500000000000000  0.3066831900000000   0.4573545700000000  0.2500000000000000  0.6933168100000000   0.0426454300000000  0.7500000000000000  0.1933168100000000   0.9573545700000000  0.2500000000000000  0.8066831900000000   0.7860199900000000  0.2500000000000000  0.1917412500000000   0.2139800100000000  0.7500000000000000  0.8082587500000000   0.2860199900000000  0.2500000000000000  0.3082587500000000   0.7139800100000000  0.7500000000000000  0.6917412500000000vasp-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     6     2 0.000 0.000 0.000