# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c2a5aab0-103a-4762-9656-44eb00f4595a/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 TlInS2 / C2/c (15) / materials id 865274](https://mdr.nims.go.jp/datasets/bc7e4bed-bfd8-4bda-8477-86938bac86e2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  32</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  64</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/POSCAR-unitcell Tl In S   1.0    10.8611523900000009    0.0000000000000000    0.0422691600000000     0.0000000000000000   10.8455274999999993    0.0000000000000000    -2.6907858500000001    0.0000000000000000   14.7258556699999996 Tl In S  16  16  32Direct   0.7986146800000000  0.5433055099999999  0.3796412800000000   0.2013853200000000  0.5433055099999999  0.1203587200000000   0.2013853200000000  0.4566944900000000  0.6203587200000000   0.7986146800000000  0.4566944900000000  0.8796412800000000   0.9863168900000000  0.8319483100000000  0.1156636400000000   0.0136831100000000  0.8319483100000000  0.3843363600000000   0.0136831100000000  0.1680516900000000  0.8843363600000000   0.9863168900000000  0.1680516900000000  0.6156636400000000   0.2986146800000000  0.0433055100000000  0.3796412800000000   0.7013853200000000  0.0433055100000000  0.1203587200000000   0.7013853200000000  0.9566944900000000  0.6203587200000000   0.2986146800000000  0.9566944900000000  0.8796412800000000   0.4863168900000000  0.3319483100000000  0.1156636400000000   0.5136831100000000  0.3319483100000000  0.3843363600000000   0.5136831100000000  0.6680516900000000  0.8843363600000000   0.4863168900000000  0.6680516900000000  0.6156636400000000   0.1030994400000000  0.1857536300000000  0.1524478400000000   0.8969005600000000  0.1857536300000000  0.3475521600000000   0.8969005600000000  0.8142463700000000  0.8475521600000000   0.1030994400000000  0.8142463700000000  0.6524478400000000   0.1448226000000000  0.4343866400000000  0.3458331200000000   0.8551774000000000  0.4343866400000000  0.1541668800000000   0.8551774000000000  0.5656133600000000  0.6541668800000000   0.1448226000000000  0.5656133600000000  0.8458331200000000   0.6030994400000000  0.6857536300000000  0.1524478400000000   0.3969005600000000  0.6857536300000000  0.3475521600000000   0.3969005600000000  0.3142463700000000  0.8475521600000000   0.6030994400000000  0.3142463700000000  0.6524478400000000   0.6448226000000000  0.9343866400000000  0.3458331200000000   0.3551774000000000  0.9343866400000000  0.1541668800000000   0.3551774000000000  0.0656133600000000  0.6541668800000000   0.6448226000000000  0.0656133600000000  0.8458331200000000   0.2630030900000000  0.3078106700000000  0.2519910200000000   0.7369969100000000  0.3078106700000000  0.2480089800000000   0.7369969100000000  0.6921893299999999  0.7480089800000000   0.2630030900000000  0.6921893299999999  0.7519910200000000   0.0000000000000000  0.5783722900000000  0.2500000000000000   0.0000000000000000  0.4216277100000000  0.7500000000000000   0.0000000000000000  0.0527139900000000  0.2500000000000000   0.0000000000000000  0.9472860100000000  0.7500000000000000   0.0235090700000000  0.3334492100000000  0.4487935200000000   0.9764909300000000  0.3334492100000000  0.0512064800000000   0.9764909300000000  0.6665507900000001  0.5512064800000001   0.0235090700000000  0.6665507900000001  0.9487935199999999   0.6820427000000000  0.5365606300000000  0.0527097900000000   0.3179573000000000  0.5365606300000000  0.4472902100000000   0.3179573000000000  0.4634393700000000  0.9472902100000000   0.6820427000000000  0.4634393700000000  0.5527097900000000   0.7630030900000000  0.8078106700000001  0.2519910200000000   0.2369969100000000  0.8078106700000001  0.2480089800000000   0.2369969100000000  0.1921893300000000  0.7480089800000000   0.7630030900000000  0.1921893300000000  0.7519910200000000   0.5000000000000000  0.0783722900000000  0.2500000000000000   0.5000000000000000  0.9216277100000000  0.7500000000000000   0.5000000000000000  0.5527139900000000  0.2500000000000000   0.5000000000000000  0.4472860100000000  0.7500000000000000   0.5235090700000000  0.8334492099999999  0.4487935200000000   0.4764909300000000  0.8334492099999999  0.0512064800000000   0.4764909300000000  0.1665507900000000  0.5512064800000001   0.5235090700000000  0.1665507900000000  0.9487935199999999   0.1820427000000000  0.0365606300000000  0.0527097900000000   0.8179573000000000  0.0365606300000000  0.4472902100000000   0.8179573000000000  0.9634393700000000  0.9472902100000000   0.1820427000000000  0.9634393700000000  0.5527097900000000vasp-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     2     1 0.000 0.000 0.000