# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/228b376e-7cdb-4e6a-8f5b-0a76c63c52b3/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 AlTlS2 / C2/c (15) / materials id 985477](https://mdr.nims.go.jp/datasets/89cde4de-ec24-4829-9b81-617a33e84976)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <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>  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 Al Tl S   1.0    10.2041558499999994    0.0000000000000000    0.0014639300000000     0.0000000000000000   10.2012345599999996    0.0000000000000000    -2.5592980000000001    0.0000000000000000   14.7718688199999999 Al Tl S  16  16  32Direct   0.1454117500000000  0.4373369000000000  0.3386687500000000   0.8545882499999999  0.4373369000000000  0.1613312500000000   0.8545882499999999  0.5626631000000000  0.6613312499999999   0.1454117500000000  0.5626631000000000  0.8386687500000000   0.1020797600000000  0.1900768400000000  0.1631535200000000   0.8979202400000000  0.1900768400000000  0.3368464800000000   0.8979202400000000  0.8099231600000000  0.8368464799999999   0.1020797600000000  0.8099231600000000  0.6631535200000001   0.6454117500000001  0.9373369000000000  0.3386687500000000   0.3545882500000000  0.9373369000000000  0.1613312500000000   0.3545882500000000  0.0626631000000000  0.6613312499999999   0.6454117500000001  0.0626631000000000  0.8386687500000000   0.6020797600000001  0.6900768400000000  0.1631535200000000   0.3979202400000000  0.6900768400000000  0.3368464800000000   0.3979202400000000  0.3099231600000000  0.8368464799999999   0.6020797600000001  0.3099231600000000  0.6631535200000001   0.7833498200000000  0.5636140199999999  0.3847915200000000   0.2166501800000000  0.5636140199999999  0.1152084800000000   0.2166501800000000  0.4363859800000000  0.6152084799999999   0.7833498200000000  0.4363859800000000  0.8847915200000001   0.9591892800000000  0.8102794500000000  0.1106285100000000   0.0408107200000000  0.8102794500000000  0.3893714900000000   0.0408107200000000  0.1897205500000000  0.8893714900000000   0.9591892800000000  0.1897205500000000  0.6106285100000000   0.2833498200000000  0.0636140200000000  0.3847915200000000   0.7166501800000000  0.0636140200000000  0.1152084800000000   0.7166501800000000  0.9363859800000001  0.6152084799999999   0.2833498200000000  0.9363859800000001  0.8847915200000001   0.4591892800000000  0.3102794500000000  0.1106285100000000   0.5408107200000001  0.3102794500000000  0.3893714900000000   0.5408107200000001  0.6897205500000000  0.8893714900000000   0.4591892800000000  0.6897205500000000  0.6106285100000000   0.2566252500000000  0.3127819400000000  0.2520327200000000   0.7433747500000000  0.3127819400000000  0.2479672800000000   0.7433747500000000  0.6872180600000000  0.7479672800000000   0.2566252500000000  0.6872180600000000  0.7520327200000000   0.0000000000000000  0.5690715500000000  0.2500000000000000   0.0000000000000000  0.4309284500000000  0.7500000000000000   0.0000000000000000  0.0564706500000000  0.2500000000000000   0.0000000000000000  0.9435293500000000  0.7500000000000000   0.7082128000000000  0.5673770600000000  0.0724657900000000   0.2917872000000000  0.5673770600000000  0.4275342100000000   0.2917872000000000  0.4326229400000000  0.9275342100000000   0.7082128000000000  0.4326229400000000  0.5724657900000000   0.0438018600000000  0.3136157500000000  0.4307547500000000   0.9561981400000000  0.3136157500000000  0.0692452500000000   0.9561981400000000  0.6863842499999999  0.5692452500000000   0.0438018600000000  0.6863842499999999  0.9307547500000000   0.7566252500000000  0.8127819400000000  0.2520327200000000   0.2433747500000000  0.8127819400000000  0.2479672800000000   0.2433747500000000  0.1872180600000000  0.7479672800000000   0.7566252500000000  0.1872180600000000  0.7520327200000000   0.5000000000000000  0.0690715500000000  0.2500000000000000   0.5000000000000000  0.9309284500000000  0.7500000000000000   0.5000000000000000  0.5564706500000001  0.2500000000000000   0.5000000000000000  0.4435293500000000  0.7500000000000000   0.2082128000000000  0.0673770600000000  0.0724657900000000   0.7917872000000000  0.0673770600000000  0.4275342100000000   0.7917872000000000  0.9326229400000000  0.9275342100000000   0.2082128000000000  0.9326229400000000  0.5724657900000000   0.5438018600000001  0.8136157500000000  0.4307547500000000   0.4561981400000000  0.8136157500000000  0.0692452500000000   0.4561981400000000  0.1863842500000000  0.5692452500000000   0.5438018600000001  0.1863842500000000  0.9307547500000000vasp-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