# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1abe0949-8bef-4040-8403-b9feaa5c6029/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 Tl3Bi2I9 / P2_1/c (14) / materials id 569203](https://mdr.nims.go.jp/datasets/d509f56e-7cbd-4ea5-97ec-03ddcd7a7101)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     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>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  72</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 = 308.168900     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 Bi I   1.0    14.2006476799999994    0.0000000000000000    0.2011825200000000     0.0000000000000000    7.6109627499999997    0.0000000000000000   -12.8139669000000005    0.0000000000000000   20.5075126599999997 Tl Bi I  12   8  36Direct   0.9868980600000000  0.9555833200000000  0.6125561100000000   0.6709705000000000  0.0521992300000000  0.7095905000000000   0.9868980600000000  0.5444166800000000  0.1125561100000000   0.3435659600000000  0.4586394100000000  0.5440570400000000   0.3435659600000000  0.0413605900000000  0.0440570400000000   0.6564340399999999  0.9586394100000000  0.9559429600000000   0.0131019400000000  0.0444166800000000  0.3874438900000000   0.3290295000000000  0.5521992300000000  0.7904095000000000   0.6564340399999999  0.5413605900000000  0.4559429600000000   0.6709705000000000  0.4478007700000000  0.2095905000000000   0.3290295000000000  0.9478007700000000  0.2904095000000000   0.0131019400000000  0.4555833200000000  0.8874438900000000   0.1715264500000000  0.0056776300000000  0.8410445400000000   0.3284942900000000  0.5172830400000000  0.1585777100000000   0.1715264500000000  0.4943223700000000  0.3410445400000000   0.8284735500000000  0.9943223700000000  0.1589554600000000   0.6715057099999999  0.4827169600000000  0.8414222900000000   0.3284942900000000  0.9827169600000000  0.6585777100000000   0.6715057099999999  0.0172830400000000  0.3414222900000000   0.8284735500000000  0.5056776300000000  0.6589554600000000   0.5259462800000000  0.8391840500000000  0.7925687800000000   0.9080595700000000  0.3914832200000000  0.5724627400000000   0.3882328900000000  0.6713207100000000  0.4209421700000000   0.1447970900000000  0.3242226400000000  0.0478616500000000   0.8552029100000000  0.6757773600000000  0.9521383500000000   0.1951321500000000  0.8397665700000000  0.1243137600000000   0.7754931600000000  0.8578495400000000  0.2629767300000000   0.2245068400000000  0.3578495400000000  0.2370232700000000   0.0665722900000000  0.8318009399999999  0.2516086200000000   0.7315126400000000  0.8375427700000000  0.5869592200000000   0.9334277100000000  0.1681990600000000  0.7483913799999999   0.2684873600000000  0.1624572300000000  0.4130407800000000   0.8048678499999999  0.1602334300000000  0.8756862400000001   0.8048678499999999  0.3397665700000000  0.3756862400000000   0.0919404300000000  0.8914832200000000  0.9275372600000000   0.5664376500000000  0.1145251700000000  0.4153647400000000   0.0919404300000000  0.6085167800000000  0.4275372600000000   0.6117671099999999  0.1713207100000000  0.0790578300000000   0.7315126400000000  0.6624572300000000  0.0869592200000000   0.9334277100000000  0.3318009400000000  0.2483913800000000   0.4335623500000000  0.8854748300000000  0.5846352600000000   0.5259462800000000  0.6608159499999999  0.2925687800000000   0.7754931600000000  0.6421504600000000  0.7629767300000000   0.1447970900000000  0.1757773600000000  0.5478616500000000   0.1951321500000000  0.6602334300000000  0.6243137599999999   0.6117671099999999  0.3286792900000000  0.5790578300000000   0.2684873600000000  0.3375427700000000  0.9130407800000000   0.8552029100000000  0.8242226400000000  0.4521383500000000   0.5664376500000000  0.3854748300000000  0.9153647400000000   0.4740537200000000  0.1608159500000000  0.2074312200000000   0.9080595700000000  0.1085167800000000  0.0724627400000000   0.0665722900000000  0.6681990600000001  0.7516086200000001   0.4335623500000000  0.6145251700000001  0.0846352600000000   0.4740537200000000  0.3391840500000000  0.7074312200000000   0.2245068400000000  0.1421504600000000  0.7370232700000000   0.3882328900000000  0.8286792900000000  0.9209421700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 308.168900     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