# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/42c06dce-dab6-4593-8a86-4a403ac9d6e1/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 Ti(TlSe)4 / P2_1/c (14) / materials id 540940](https://mdr.nims.go.jp/datasets/0d10ec99-96be-4c20-8907-154dc34ad19b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</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>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 308.168900     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 Ti Se   1.0     8.3902295000000002    0.0000000000000000    0.0985505100000000     0.0000000000000000    8.2777604799999995    0.0000000000000000    -3.8273304100000001    0.0000000000000000   15.1096056900000004 Tl Ti Se  16   4  16Direct   0.8943123100000000  0.2929637800000000  0.8614058900000000   0.1056876900000000  0.7929637800000000  0.6385941100000000   0.1056876900000000  0.7070362200000000  0.1385941100000000   0.8943123100000000  0.2070362200000000  0.3614058900000000   0.3047867300000000  0.1062193600000000  0.8735940500000000   0.6952132700000000  0.6062193600000000  0.6264059500000000   0.6952132700000000  0.8937806400000000  0.1264059500000000   0.3047867300000000  0.3937806400000000  0.3735940500000000   0.0992254200000000  0.6738745300000000  0.8892890200000000   0.9007745800000000  0.1738745300000000  0.6107109800000000   0.9007745800000000  0.3261254700000000  0.1107109800000000   0.0992254200000000  0.8261254700000000  0.3892890200000000   0.4651364900000000  0.4930918600000000  0.8727451700000000   0.5348635100000000  0.9930918600000000  0.6272548300000000   0.5348635100000000  0.5069081400000000  0.1272548300000000   0.4651364900000000  0.0069081400000000  0.3727451700000000   0.2950879400000000  0.1128649500000000  0.1233370200000000   0.7049120600000001  0.6128649500000001  0.3766629800000000   0.7049120600000001  0.8871350500000000  0.8766629800000000   0.2950879400000000  0.3871350500000000  0.6233370200000000   0.3253829700000000  0.8808881300000000  0.0366777600000000   0.6746170300000001  0.3808881300000000  0.4633222400000000   0.6746170300000001  0.1191118700000000  0.9633222400000000   0.3253829700000000  0.6191118700000000  0.5366777600000000   0.2055770000000000  0.3429579000000000  0.0341252600000000   0.7944230000000000  0.8429579000000000  0.4658747400000000   0.7944230000000000  0.6570421000000000  0.9658747400000000   0.2055770000000000  0.1570421000000000  0.5341252599999999   0.1020645200000000  0.0537546300000000  0.2090261600000000   0.8979354800000000  0.5537546300000000  0.2909738400000000   0.8979354800000000  0.9462453700000000  0.7909738400000000   0.1020645200000000  0.4462453700000000  0.7090261600000001   0.5575078600000001  0.1760471500000000  0.2157590500000000   0.4424921400000000  0.6760471500000000  0.2842409500000000   0.4424921400000000  0.8239528500000000  0.7842409500000000   0.5575078600000001  0.3239528500000000  0.7157590500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 308.168900     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     1 0.000 0.000 0.000