# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/217f66ea-bad2-4c67-a373-775ed586b672/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 Tl2B2Se7 / C2/c (15) / materials id 16183](https://mdr.nims.go.jp/datasets/c81872a4-3053-4052-b2e4-77d46cacfed9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  56</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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 = 414.198200     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 Se Tl   1.0    15.2410810399999992    0.0000000000000000    0.2137510800000000     0.0000000000000000    7.0491681599999998    0.0000000000000000    -6.0420143700000004    0.0000000000000000   10.2445862200000004 B Se Tl   8  28   8Direct   0.1168965600000000  0.2786455400000000  0.3478028300000000   0.8831034400000000  0.2786455400000000  0.1521971700000000   0.8831034400000000  0.7213544599999999  0.6521971700000000   0.1168965600000000  0.7213544599999999  0.8478028300000000   0.6168965600000000  0.7786455400000000  0.3478028300000000   0.3831034400000000  0.7786455400000000  0.1521971700000000   0.3831034400000000  0.2213544600000000  0.6521971700000000   0.6168965600000000  0.2213544600000000  0.8478028300000000   0.6277785800000000  0.1901953800000000  0.0243898600000000   0.8722214200000000  0.6901953800000000  0.4756101400000000   0.3722214200000000  0.8098046200000000  0.9756101400000000   0.1277785800000000  0.3098046200000000  0.5243898600000000   0.2325656400000000  0.6164213000000001  0.8263402000000000   0.2674343600000000  0.1164213000000000  0.6736598000000000   0.7674343600000000  0.3835787000000000  0.1736598000000000   0.7325656400000000  0.8835786999999999  0.3263402000000000   0.0841717800000000  0.9864660100000000  0.7684115600000000   0.9158282200000000  0.9864660100000000  0.7315884400000000   0.9158282200000000  0.0135339900000000  0.2315884400000000   0.0841717800000000  0.0135339900000000  0.2684115600000000   0.0000000000000000  0.5318582900000000  0.7500000000000000   0.0000000000000000  0.4681417100000000  0.2500000000000000   0.1277785800000000  0.6901953800000000  0.0243898600000000   0.3722214200000000  0.1901953800000000  0.4756101400000000   0.8722214200000000  0.3098046200000000  0.9756101400000000   0.6277785800000000  0.8098046200000000  0.5243898600000000   0.7325656400000000  0.1164213000000000  0.8263402000000000   0.7674343600000000  0.6164213000000001  0.6736598000000000   0.2674343600000000  0.8835786999999999  0.1736598000000000   0.2325656400000000  0.3835787000000000  0.3263402000000000   0.5841717799999999  0.4864660100000000  0.7684115600000000   0.4158282200000000  0.4864660100000000  0.7315884400000000   0.4158282200000000  0.5135339900000000  0.2315884400000000   0.5841717799999999  0.5135339900000000  0.2684115600000000   0.5000000000000000  0.0318582900000000  0.7500000000000000   0.5000000000000000  0.9681417100000000  0.2500000000000000   0.1036286900000000  0.7851268300000001  0.5287435700000001   0.3963713100000000  0.2851268300000000  0.9712564299999999   0.8963713100000000  0.2148731700000000  0.4712564300000000   0.6036286900000001  0.7148731699999999  0.0287435700000000   0.6036286900000001  0.2851268300000000  0.5287435700000001   0.8963713100000000  0.7851268300000001  0.9712564299999999   0.3963713100000000  0.7148731699999999  0.4712564300000000   0.1036286900000000  0.2148731700000000  0.0287435700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     1     3     2 0.000 0.000 0.000