# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3f049066-e41e-45ee-9c09-1a5b42fee05a/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 TlIn5S7 / P2_1/m (11) / materials id 562480](https://mdr.nims.go.jp/datasets/a79e630e-bed9-4f5b-a5cf-3a27b8e2ad5e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  30</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  42</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 = 336.295700     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 In S   1.0     9.0438954599999999    0.0000000000000000    0.0113154000000000     0.0000000000000000    3.8768317400000001    0.0000000000000000    -3.6501516999999999    0.0000000000000000   16.8240709399999986 Tl In S   2  10  14Direct   0.5361470699999999  0.7500000000000000  0.2274054600000000   0.4638529300000000  0.2500000000000000  0.7725945400000001   0.3538693900000000  0.7500000000000000  0.5452502900000000   0.9747868600000000  0.7500000000000000  0.8967413900000000   0.6461306099999999  0.2500000000000000  0.4547497100000000   0.0572337000000000  0.2500000000000000  0.6162913800000001   0.3267888000000000  0.2500000000000000  0.9669914600000000   0.1828937400000000  0.7500000000000000  0.3081727600000000   0.8171062600000000  0.2500000000000000  0.6918272400000001   0.6732112000000000  0.7500000000000000  0.0330085400000000   0.0252131400000000  0.2500000000000000  0.1032586100000000   0.9427662999999999  0.7500000000000000  0.3837086200000000   0.5360404000000000  0.2500000000000000  0.0900919000000000   0.1697501600000000  0.7500000000000000  0.0319136800000000   0.8391194700000000  0.7500000000000000  0.5098108800000001   0.4456409000000000  0.7500000000000000  0.4095613000000000   0.8302498400000000  0.2500000000000000  0.9680863199999999   0.2481527000000000  0.2500000000000000  0.2261336500000000   0.7626746799999999  0.2500000000000000  0.3294830500000000   0.7518473000000000  0.7500000000000000  0.7738663500000000   0.4639596000000000  0.7500000000000000  0.9099081000000000   0.1126574100000000  0.2500000000000000  0.8448315300000000   0.8873425900000000  0.7500000000000000  0.1551684700000000   0.1608805300000000  0.2500000000000000  0.4901891200000000   0.2373253200000000  0.7500000000000000  0.6705169500000000   0.5543591000000000  0.2500000000000000  0.5904387000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     5     1 0.000 0.000 0.000