# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5986df71-3c47-471a-b179-d7ee41ce0dca/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 La3Si2S8I / C2/c (15) / materials id 23090](https://mdr.nims.go.jp/datasets/81873e0b-04da-4785-bc84-f9a67d0b668e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  24</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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 Si S I La   1.0    15.8924191500000003    0.0000000000000000    0.0133373000000000     0.0000000000000000    7.8571185500000000    0.0000000000000000    -1.4766451899999999    0.0000000000000000   10.7304787899999994 Si S I La   8  32   4  12Direct   0.3399044900000000  0.9632788799999999  0.9694426800000000   0.1600955100000000  0.5367211200000002  0.0305573200000000   0.3399044900000000  0.0367211200000000  0.4694426800000000   0.1600955100000000  0.4632788800000000  0.5305573200000000   0.8399044900000000  0.4632788800000000  0.9694426800000000   0.6600955100000000  0.0367211200000000  0.0305573200000000   0.8399044900000000  0.5367211200000002  0.4694426800000000   0.6600955100000000  0.9632788799999999  0.5305573200000000   0.0672347400000000  0.3470558600000000  0.0443704000000000   0.4327652600000000  0.8470558600000000  0.4556296000000000   0.4327652600000000  0.1529441400000000  0.9556296000000000   0.0672347400000000  0.6529441400000000  0.5443704000000000   0.1499976100000000  0.3972759400000000  0.3396677000000000   0.1499976100000000  0.6027240600000000  0.8396677000000000   0.3500023900000000  0.8972759400000000  0.1603323000000000   0.3500023900000000  0.1027240600000000  0.6603323000000000   0.1455412000000000  0.2550894700000000  0.6491941600000000   0.3544588000000000  0.7550894700000000  0.8508058400000000   0.3544588000000000  0.2449105300000000  0.3508058400000000   0.1455412000000000  0.7449105300000001  0.1491941600000000   0.2827667200000000  0.5702330300000000  0.5858763400000000   0.2172332800000000  0.0702330300000000  0.9141236600000000   0.2172332800000000  0.9297669700000000  0.4141236600000000   0.2827667200000000  0.4297669700000000  0.0858763400000000   0.5672347400000000  0.8470558600000000  0.0443704000000000   0.9327652600000000  0.3470558600000000  0.4556296000000000   0.9327652600000000  0.6529441400000000  0.9556296000000000   0.5672347400000000  0.1529441400000000  0.5443704000000000   0.6499976100000000  0.8972759400000000  0.3396677000000000   0.6499976100000000  0.1027240600000000  0.8396677000000000   0.8500023900000000  0.3972759400000000  0.1603323000000000   0.8500023900000000  0.6027240600000000  0.6603323000000000   0.6455412000000000  0.7550894700000000  0.6491941600000000   0.8544588000000000  0.2550894700000000  0.8508058400000000   0.8544588000000000  0.7449105300000001  0.3508058400000000   0.6455412000000000  0.2449105300000000  0.1491941600000000   0.7827667200000000  0.0702330300000000  0.5858763400000000   0.7172332800000000  0.5702330300000000  0.9141236600000000   0.7172332800000000  0.4297669700000000  0.4141236600000000   0.7827667200000000  0.9297669700000000  0.0858763400000000   0.0000000000000000  0.0137239400000000  0.2500000000000000   0.0000000000000000  0.9862760600000000  0.7500000000000000   0.5000000000000000  0.5137239400000000  0.2500000000000000   0.5000000000000000  0.4862760600000000  0.7500000000000000   0.0000000000000000  0.4066387800000000  0.7500000000000000   0.0000000000000000  0.5933612200000000  0.2500000000000000   0.1978525500000000  0.8794008300000000  0.6803015700000000   0.3021474500000000  0.3794008300000000  0.8196984300000000   0.3021474500000000  0.6205991700000000  0.3196984300000000   0.1978525500000000  0.1205991700000000  0.1803015700000000   0.5000000000000000  0.9066387800000000  0.7500000000000000   0.5000000000000000  0.0933612200000000  0.2500000000000000   0.6978525500000000  0.3794008300000000  0.6803015700000000   0.8021474500000000  0.8794008300000000  0.8196984300000000   0.8021474500000000  0.1205991700000000  0.3196984300000000   0.6978525500000000  0.6205991700000000  0.1803015700000000vasp-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     1     3     2 0.000 0.000 0.000