# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fd4437f0-f90e-4ff1-92d6-f3e32ce819fb/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 Tl3Ag3(AsS3)2 / P2_1/c (14) / materials id 583184](https://mdr.nims.go.jp/datasets/8e9a645b-0bcf-4ab7-abf4-db494e13f745)

## Fulltext

# vasp-settings/KPOINTS-forceAutomatic mesh 0 Gamma      1     2     2  0.000 0.000 0.000 # vasp-settings/PAW\_dataset.txt&#32;   \<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\>Ag\</c\>\<c\>    107.86800000\</c\>\<c\>     17.00000000\</c\>\<c\>  PAW\_PBE Ag\_pv 09Dec2005               \</c\>\</rc\>     \<rc\>\<c\>  16\</c\>\<c\>As\</c\>\<c\>     74.92200000\</c\>\<c\>     15.00000000\</c\>\<c\>  PAW\_PBE As\_d 11Apr2003                \</c\>\</rc\>     \<rc\>\<c\>  48\</c\>\<c\>S \</c\>\<c\>     32.06600000\</c\>\<c\>      6.00000000\</c\>\<c\>  PAW\_PBE S 06Sep2000                   \</c\>\</rc\> # vasp-settings/INCAR-relax&#32;     PREC = Accurate        GGA = PS     IBRION = 2        NSW = 20     NELMIN = 5       ISIF = 3      ENCUT = 387.224500      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 = 4 # vasp-settings/POSCAR-unitcell&#32;Tl Ag As S    1.0     10.8326101099999992    0.0000000000000000   -0.0094014400000000      0.0000000000000000   11.7117841100000000    0.0000000000000000     -5.8334766299999998    0.0000000000000000   10.1650038499999997  Tl Ag As S   12  12   8  24 Direct    0.2045084600000000  0.0128704800000000  0.4821636200000000    0.7899059900000001  0.8875390500000000  0.8854071400000000    0.8450751800000000  0.2526623600000000  0.2749865000000000    0.7954915400000000  0.5128704800000000  0.0178363800000000    0.2045084600000000  0.4871295200000000  0.9821636200000000    0.7954915400000000  0.9871295200000000  0.5178363800000000    0.7899059900000001  0.6124609500000000  0.3854071400000000    0.2100940100000000  0.3875390500000000  0.6145928600000000    0.1549248200000000  0.7526623600000000  0.2250135000000000    0.1549248200000000  0.7473376400000000  0.7250135000000000    0.8450751800000000  0.2473376400000000  0.7749865000000000    0.2100940100000000  0.1124609500000000  0.1145928600000000    0.4602612700000000  0.3701385600000000  0.5496108399999999    0.4602612700000000  0.1298614400000000  0.0496108400000000    0.5397387300000001  0.8701385600000000  0.9503891600000000    0.1207247000000000  0.6594556800000000  0.4336476700000000    0.5351579300000000  0.6432413400000000  0.0739430500000000    0.8792753000000000  0.1594556800000000  0.0663523300000000    0.1207247000000000  0.8405443200000000  0.9336476700000000    0.5397387300000001  0.6298614400000000  0.4503891600000000    0.4648420700000000  0.3567586600000000  0.9260569500000000    0.8792753000000000  0.3405443200000000  0.5663523300000000    0.4648420700000000  0.1432413400000000  0.4260569500000000    0.5351579300000000  0.8567586600000000  0.5739430500000000    0.1637182500000000  0.0931633700000000  0.7568535700000000    0.1637182500000000  0.4068366300000000  0.2568535700000000    0.5010627999999999  0.8560934400000000  0.2452040200000000    0.8362817499999999  0.5931633700000001  0.7431464300000000    0.5010627999999999  0.6439065600000000  0.7452040200000001    0.4989372000000000  0.1439065600000000  0.7547959800000000    0.4989372000000000  0.3560934400000000  0.2547959800000000    0.8362817499999999  0.9068366300000000  0.2431464300000000    0.0065236100000000  0.1729994300000000  0.5561747900000000    0.6200702200000000  0.4277807500000000  0.1586696000000000    0.2464557800000000  0.2479696600000000  0.8893153800000000    0.3669052700000000  0.5812748900000000  0.5340122600000000    0.5806598400000000  0.1759033600000000  0.2887075100000000    0.0041338000000000  0.0253024500000000  0.8115471900000000    0.7535442200000000  0.7479696600000000  0.6106846200000000    0.9958662000000000  0.9746975500000000  0.1884528100000000    0.0041338000000000  0.4746975500000000  0.3115471900000000    0.7535442200000000  0.7520303400000000  0.1106846200000000    0.6200702200000000  0.0722192500000000  0.6586696000000001    0.5806598400000000  0.3240966400000000  0.7887075100000001    0.3799297800000000  0.5722192500000001  0.8413304000000000    0.0065236100000000  0.3270005700000000  0.0561747900000000    0.9934763900000000  0.8270005700000000  0.4438252100000000    0.9958662000000000  0.5253024500000000  0.6884528100000000    0.6330947300000000  0.4187251100000000  0.4659877400000000    0.4193401600000000  0.8240966400000000  0.7112924899999999    0.9934763900000000  0.6729994300000000  0.9438252100000000    0.3799297800000000  0.9277807500000000  0.3413304000000000    0.6330947300000000  0.0812748900000000  0.9659877400000000    0.2464557800000000  0.2520303400000000  0.3893153800000000    0.4193401600000000  0.6759033600000000  0.2112924900000000    0.3669052700000000  0.9187251100000000  0.0340122600000000# vasp-settings/INCAR-force&#32;     PREC = Accurate        GGA = PS     IBRION = -1     NELMIN = 5      ENCUT = 387.224500      EDIFF = 1.000000e-08     ISMEAR = 0      SIGMA = 1.000000e-02      IALGO = 38      LREAL = .FALSE.    ADDGRID = .TRUE.      LWAVE = .FALSE.     LCHARG = .FALSE.       NPAR = 4 # vasp-settings/KPOINTS-relaxAutomatic mesh 0 Gamma      2     2     2  0.000 0.000 0.000