# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/045fe29c-3382-4ed5-bf65-6819b75c40a6/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 NaLaH2S2O9 / P3_121 (152) / materials id 557508](https://mdr.nims.go.jp/datasets/0bbb947e-cfd1-4405-a889-043f8e449931)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   3</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   3</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>   6</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   6</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  27</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Na La H S O   1.0     7.0262001500000002    0.0000000000000000    0.0000000000000000    -3.5131000700000001    6.0848678200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.9593645199999994 Na La H S O   3   3   6   6  27Direct   0.0000000000000000  0.4737437000000000  0.1666666700000000   0.4737437000000000  0.0000000000000000  0.8333333300000000   0.5262563000000000  0.5262563000000000  0.5000000000000000   0.0000000000000000  0.4315573500000000  0.6666666700000000   0.5684426499999999  0.5684426499999999  0.0000000000000000   0.4315573500000000  0.0000000000000000  0.3333333300000000   0.9352960600000000  0.8923092000000000  0.3008650200000000   0.1076908000000000  0.0429868600000000  0.6341983500000000   0.0429868600000000  0.1076908000000000  0.3658016500000000   0.8923092000000000  0.9352960600000000  0.6991349800000000   0.0647039400000000  0.9570131400000000  0.0324683100000000   0.9570131400000000  0.0647039400000000  0.9675316900000001   0.4411196900000000  0.9870628800000000  0.5778926300000000   0.5459432100000000  0.5588803099999999  0.2445593000000000   0.9870628800000000  0.4411196900000000  0.4221073700000000   0.0129371200000000  0.4540567900000000  0.9112259700000001   0.4540567900000000  0.0129371200000000  0.0887740300000000   0.5588803099999999  0.5459432100000000  0.7554407000000000   0.3814686400000000  0.4990224000000000  0.6807171400000001   0.6081022200000000  0.7402598300000001  0.8207026100000000   0.4954937100000000  0.3596503900000000  0.8278198900000000   0.1321576100000000  0.3918977800000000  0.4873692700000000   0.5947240899999999  0.7581299200000000  0.3046330000000000   0.2597401700000000  0.8678423900000000  0.1540359400000000   0.7402598300000001  0.6081022200000000  0.1792973900000000   0.8641567000000000  0.5045062900000000  0.4944865500000000   0.1634058200000000  0.4052759100000000  0.9712996699999999   0.6403496100000000  0.1358433000000000  0.1611532200000000   0.7581299200000000  0.5947240899999999  0.6953670000000001   0.8365941800000000  0.2418700800000000  0.3620336700000000   0.9256884900000000  0.9256884900000000  0.0000000000000000   0.8824462500000000  0.5009776000000000  0.9859495200000000   0.4990224000000000  0.3814686400000000  0.3192828600000000   0.1175537500000000  0.6185313600000000  0.3473838100000000   0.4052759100000000  0.1634058200000000  0.0287003300000000   0.0743115100000000  0.0000000000000000  0.3333333300000000   0.1358433000000000  0.6403496100000000  0.8388467800000000   0.3596503900000000  0.4954937100000000  0.1721801100000000   0.0000000000000000  0.0743115100000000  0.6666666700000000   0.6185313600000000  0.1175537500000000  0.6526161900000000   0.8678423900000000  0.2597401700000000  0.8459640600000000   0.3918977800000000  0.1321576100000000  0.5126307299999999   0.2418700800000000  0.8365941800000000  0.6379663300000000   0.5009776000000000  0.8824462500000000  0.0140504800000000   0.5045062900000000  0.8641567000000000  0.5055134500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     3     2 0.000 0.000 0.000