# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/050492c7-f96d-468c-9230-faaef004ba9e/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 TlGaI4 / P2_1/c (14) / materials id 570306](https://mdr.nims.go.jp/datasets/8530b922-5a7a-4852-8d77-6da93794a778)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  24</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  96</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 367.498300     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 = 367.498300     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 Ga I   1.0     7.8909201600000003    0.0000000000000000   -0.0192774200000000     0.0000000000000000    7.7297891600000002    0.0000000000000000    -1.4707183200000000    0.0000000000000000   15.7783468399999993 Tl Ga I   4   4  16Direct   0.7433071700000000  0.9807829100000000  0.1387552000000000   0.2566928300000000  0.0192170900000000  0.8612448000000000   0.2566928300000000  0.4807829100000000  0.3612448000000000   0.7433071700000000  0.5192170899999999  0.6387552000000001   0.7550453500000001  0.8660219500000000  0.8598793499999999   0.7550453500000001  0.6339780500000001  0.3598793500000000   0.2449546500000000  0.3660219500000000  0.6401206500000001   0.2449546500000000  0.1339780500000000  0.1401206500000000   0.9959488800000000  0.6553002100000000  0.8343967000000000   0.1381472500000000  0.8394319900000000  0.0832994000000000   0.5690223200000000  0.7657525100000000  0.4677480300000000   0.5738093500000000  0.5894121700000000  0.2184713000000000   0.0040511200000000  0.3446997900000000  0.1656033000000000   0.4261906500000000  0.4105878300000000  0.7815287000000000   0.8618527499999999  0.3394319900000000  0.4167006000000000   0.4309776800000000  0.2342474900000000  0.5322519700000000   0.8618527499999999  0.1605680100000000  0.9167006000000000   0.5690223200000000  0.7342474900000000  0.9677480300000000   0.1381472500000000  0.6605680100000000  0.5832994000000000   0.4261906500000000  0.0894121700000000  0.2815287000000000   0.0040511200000000  0.1553002100000000  0.6656033000000000   0.9959488800000000  0.8446997900000000  0.3343967000000000   0.5738093500000000  0.9105878300000000  0.7184713000000000   0.4309776800000000  0.2657525100000000  0.0322519700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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