# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/721c6fd5-95b2-47d2-ab57-5220341fdb34/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 LiSbS2 / R-3 (148) / materials id 14591](https://mdr.nims.go.jp/datasets/34bfc7ca-a572-4423-a7cd-fe61cc87f294)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  72</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  36</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Li S Sb   1.0    13.7829583899999992    0.0000000200000000    0.0000000000000000    -6.8914792100000000   11.9363921099999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0976534099999995 Li S Sb  18  36  18Direct   0.2546422200000000  0.3511469700000000  0.6594514499999999   0.7453577800000000  0.6488530299999999  0.3405485500000000   0.3511469700000000  0.0965047600000000  0.3405485500000000   0.9034952400000000  0.2546422200000000  0.3405485500000000   0.6488530299999999  0.9034952400000000  0.6594514499999999   0.0965047600000000  0.7453577800000000  0.6594514499999999   0.9213088800000000  0.6844802999999999  0.9927847800000000   0.4120244500000000  0.9821863600000000  0.6738818900000000   0.0178136400000000  0.4298381000000000  0.6738818900000000   0.5701619000000000  0.5879755500000000  0.6738818900000000   0.3155197000000000  0.2368285700000000  0.9927847800000000   0.7631714300000000  0.0786911200000000  0.9927847800000000   0.5879755500000000  0.0178136400000000  0.3261181100000000   0.0786911200000000  0.3155197000000000  0.0072152200000000   0.6844802999999999  0.7631714300000000  0.0072152200000000   0.2368285700000000  0.9213088800000000  0.0072152200000000   0.9821863600000000  0.5701619000000000  0.3261181100000000   0.4298381000000000  0.4120244500000000  0.3261181100000000   0.9099578400000000  0.6649770500000001  0.5061704000000000   0.7550192300000000  0.0900421600000000  0.5061704000000000   0.6649770500000001  0.7550192300000000  0.4938296000000000   0.3350229500000000  0.2449807700000000  0.5061704000000000   0.0900421600000000  0.3350229500000000  0.4938296000000000   0.2449807700000000  0.9099578400000000  0.4938296000000000   0.9495224900000000  0.1289929900000000  0.1830008100000000   0.1794705000000000  0.0504775100000000  0.1830008100000000   0.8710070100000000  0.8205295000000000  0.1830008100000000   0.0504775100000000  0.8710070100000000  0.8169991900000000   0.8205295000000000  0.9495224900000000  0.8169991900000000   0.1289929900000000  0.1794705000000000  0.8169991900000000   0.5766245000000000  0.9983103800000001  0.8395037300000000   0.4216859000000000  0.4233755000000000  0.8395037300000000   0.3316437200000000  0.0883525700000000  0.8271629300000000   0.0016896200000000  0.5783141000000001  0.8395037300000000   0.7567088300000000  0.6683562800000000  0.8271629300000000   0.9116474300000000  0.2432911700000000  0.8271629300000000   0.6161891600000000  0.4623263300000000  0.5163341500000000   0.8461371700000000  0.3838108400000000  0.5163341500000000   0.5376736700000000  0.1538628300000000  0.5163341500000000   0.7171441800000000  0.2043403400000000  0.1503325200000000   0.4871961600000000  0.2828558200000000  0.1503325200000000   0.7956596600000000  0.5128038400000000  0.1503325200000000   0.2432911700000000  0.3316437200000000  0.1728370700000000   0.0883525700000000  0.7567088300000000  0.1728370700000000   0.9983103800000001  0.4216859000000000  0.1604962700000000   0.6683562800000000  0.9116474300000000  0.1728370700000000   0.4233755000000000  0.0016896200000000  0.1604962700000000   0.5783141000000001  0.5766245000000000  0.1604962700000000   0.2828558200000000  0.7956596600000000  0.8496674800000000   0.5128038400000000  0.7171441800000000  0.8496674800000000   0.2043403400000000  0.4871961600000000  0.8496674800000000   0.3838108400000000  0.5376736700000000  0.4836658500000000   0.1538628300000000  0.6161891600000000  0.4836658500000000   0.4623263300000000  0.8461371700000000  0.4836658500000000   0.1739762600000000  0.0553114100000000  0.6718549899999999   0.9446885900000001  0.1186648500000000  0.6718549899999999   0.8813351500000000  0.8260237400000000  0.6718549899999999   0.8260237400000000  0.9446885900000001  0.3281450100000000   0.0553114100000000  0.8813351500000000  0.3281450100000000   0.1186648500000000  0.1739762600000000  0.3281450100000000   0.8406429200000000  0.3886447400000000  0.0051883200000000   0.6113552600000001  0.4519981800000000  0.0051883200000000   0.5480018200000000  0.1593570800000000  0.0051883200000000   0.4926904100000000  0.2780219200000000  0.6614783500000000   0.7219780800000000  0.2146684900000000  0.6614783500000000   0.7853315100000000  0.5073095900000000  0.6614783500000000   0.5073095900000000  0.7219780800000000  0.3385216500000000   0.2780219200000000  0.7853315100000000  0.3385216500000000   0.2146684900000000  0.4926904100000000  0.3385216500000000   0.1593570800000000  0.6113552600000001  0.9948116800000000   0.3886447400000000  0.5480018200000000  0.9948116800000000   0.4519981800000000  0.8406429200000000  0.9948116800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     2 0.000 0.000 0.000