# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/605be576-87f6-4433-b3dc-16d0bb8b6936/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 In4Bi2S9 / P2_1/m (11) / materials id 27195](https://mdr.nims.go.jp/datasets/93cd40e3-a321-45d7-a046-087a0fdbab9e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  12</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  54</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell In Bi S   1.0    10.9922011899999994    0.0000000000000000   -0.0406323600000000     0.0000000000000000    3.9278447700000001    0.0000000000000000    -1.2434688800000000    0.0000000000000000   15.9633487299999999 In Bi S   8   4  18Direct   0.5092997000000000  0.7500000000000000  0.4024339900000000   0.7305158300000000  0.7500000000000000  0.0784104200000000   0.4907003000000000  0.2500000000000000  0.5975660100000000   0.2694841700000000  0.2500000000000000  0.9215895800000000   0.4723887000000000  0.2500000000000000  0.2050396000000000   0.1395054100000000  0.7500000000000000  0.6828547000000000   0.8604945900000001  0.2500000000000000  0.3171453000000000   0.5276113000000000  0.7500000000000000  0.7949604000000000   0.8593030500000001  0.2500000000000000  0.5735698600000000   0.0975797800000000  0.7500000000000000  0.1059432100000000   0.1406969500000000  0.7500000000000000  0.4264301400000000   0.9024202200000000  0.2500000000000000  0.8940567900000000   0.6292849100000000  0.7500000000000000  0.5451987700000001   0.9029227500000000  0.7500000000000000  0.6872787600000000   0.3707150900000000  0.2500000000000000  0.4548012300000000   0.5825731900000000  0.2500000000000000  0.0781036000000000   0.1015757300000000  0.2500000000000000  0.5648503000000000   0.9118494200000000  0.2500000000000000  0.0578604600000000   0.6300312900000000  0.2500000000000000  0.3360948500000000   0.1433669500000000  0.2500000000000000  0.7839358400000001   0.3672609400000000  0.7500000000000000  0.2602494600000000   0.4174268100000000  0.7500000000000000  0.9218964000000001   0.8566330500000000  0.7500000000000000  0.2160641600000000   0.0881505800000000  0.7500000000000000  0.9421395400000000   0.7345589400000000  0.7500000000000000  0.9177002200000000   0.6327390600000000  0.2500000000000000  0.7397505400000000   0.0970772500000000  0.2500000000000000  0.3127212400000000   0.3699687100000000  0.7500000000000000  0.6639051499999999   0.8984242700000000  0.7500000000000000  0.4351497000000000   0.2654410600000000  0.2500000000000000  0.0822997800000000vasp-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     5     1 0.000 0.000 0.000