# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/eaeebdd7-766f-407a-a0b5-f65e8977116e/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 Ca3Tl2O6 / Pbam (55) / materials id 9216](https://mdr.nims.go.jp/datasets/d9bd70f1-5d6e-410f-a45c-fd8b74ca9c8a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  36</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  24</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 Ca Tl   1.0    11.2157300499999995    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.4598565199999989    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.3239580499999999 O Ca Tl  24  12   8Direct   0.1914292600000000  0.7617067900000000  0.0000000000000000   0.8085707400000000  0.2382932100000000  0.0000000000000000   0.6914292600000000  0.7382932099999999  0.0000000000000000   0.3085707400000000  0.2617067900000000  0.0000000000000000   0.4563588500000000  0.8332882900000000  0.5000000000000000   0.5436411500000000  0.1667117100000000  0.5000000000000000   0.9563588500000000  0.6667117100000000  0.5000000000000000   0.0436411500000000  0.3332882900000000  0.5000000000000000   0.2160467700000000  0.5953440800000001  0.5000000000000000   0.7839532300000001  0.4046559200000000  0.5000000000000000   0.7160467699999999  0.9046559199999999  0.5000000000000000   0.2839532300000000  0.0953440800000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2193997300000000  0.9312764700000000  0.0000000000000000   0.7806002700000000  0.0687235300000000  0.0000000000000000   0.7193997300000000  0.5687235300000000  0.0000000000000000   0.2806002700000000  0.4312764700000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0529304700000000  0.1606992600000000  0.0000000000000000   0.9470695300000000  0.8393007400000000  0.0000000000000000   0.5529304700000000  0.3393007400000000  0.0000000000000000   0.4470695300000000  0.6606992600000000  0.0000000000000000   0.1035812200000000  0.8539856800000000  0.5000000000000000   0.8964187800000000  0.1460143200000000  0.5000000000000000   0.6035812199999999  0.6460143199999999  0.5000000000000000   0.3964187800000000  0.3539856800000000  0.5000000000000000   0.3660050500000000  0.9595211300000001  0.5000000000000000   0.6339949499999999  0.0404788700000000  0.5000000000000000   0.8660050500000001  0.5404788699999998  0.5000000000000000   0.1339949500000000  0.4595211300000000  0.5000000000000000   0.3281089500000000  0.7253522100000001  0.5000000000000000   0.6718910499999999  0.2746477900000000  0.5000000000000000   0.8281089500000001  0.7746477899999999  0.5000000000000000   0.1718910500000000  0.2253522100000000  0.5000000000000000   0.4153824000000000  0.1481481300000000  0.0000000000000000   0.5846176000000001  0.8518518700000000  0.0000000000000000   0.9153824000000000  0.3518518700000000  0.0000000000000000   0.0846176000000000  0.6481481300000000  0.0000000000000000   0.3649723600000000  0.5454903300000000  0.0000000000000000   0.6350276400000000  0.4545096700000000  0.0000000000000000   0.8649723600000000  0.9545096700000000  0.0000000000000000   0.1350276400000000  0.0454903300000000  0.0000000000000000vasp-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     6 0.000 0.000 0.000