# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cb231eb2-67c8-47bc-852c-1a3a379dc62b/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 Si(Hg2S3)2 / Cc (9) / materials id 17948](https://mdr.nims.go.jp/datasets/c658e6d9-9980-4763-9c28-3ff599aceace)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 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 Hg   1.0    12.3161874499999993    0.0000000000000000    0.0421520100000000     0.0000000000000000    7.1047997699999996    0.0000000000000000    -4.2424793799999998    0.0000000000000000   11.5378442600000000 Si S Hg   4  24  16Direct   0.4042056500000000  0.7336290500000000  0.6038155800000000   0.4042056500000000  0.2663709500000000  0.1038155800000000   0.9042056500000000  0.2336290500000000  0.6038155800000000   0.9042056500000000  0.7663709500000000  0.1038155800000000   0.2846154200000000  0.7383598099999999  0.2338774600000000   0.7846154200000000  0.7616401900000001  0.7338774600000000   0.4791450500000000  0.4931587000000000  0.5564752200000000   0.4791450500000000  0.5068413000000001  0.0564752200000000   0.2220189900000000  0.2563907000000000  0.0560142700000000   0.7220189900000000  0.2436093000000000  0.5560142699999999   0.4776800000000000  0.7773166000000000  0.7862044400000000   0.4776800000000000  0.2226834000000000  0.2862044400000000   0.6624311300000000  0.2447014800000000  0.8533539800000001   0.6624311300000000  0.7552985200000000  0.3533539800000000   0.4473395300000000  0.9745080400000000  0.5210804000000000   0.4473395300000000  0.0254919600000000  0.0210804000000000   0.7846154200000000  0.2383598100000000  0.2338774600000000   0.2846154200000000  0.2616401900000000  0.7338774600000000   0.9791450500000000  0.9931586999999999  0.5564752200000000   0.9791450500000000  0.0068413000000000  0.0564752200000000   0.7220189900000000  0.7563907000000000  0.0560142700000000   0.2220189900000000  0.7436092999999999  0.5560142699999999   0.9776800000000000  0.2773166000000000  0.7862044400000000   0.9776800000000000  0.7226834000000000  0.2862044400000000   0.1624311300000000  0.7447014800000000  0.8533539800000001   0.1624311300000000  0.2552985200000000  0.3533539800000000   0.9473395300000000  0.4745080400000000  0.5210804000000000   0.9473395300000000  0.5254919600000000  0.0210804000000000   0.4717414400000000  0.1967987300000000  0.6917416500000000   0.4717414400000000  0.8032012700000000  0.1917416500000000   0.8442617600000000  0.0609823000000000  0.8484418200000000   0.3442617600000000  0.4390177000000000  0.3484418200000000   0.1544604000000000  0.6155434100000000  0.0419863400000000   0.6544604000000001  0.8844565900000000  0.5419863400000000   0.6766006500000000  0.5968479000000000  0.8563088500000000   0.6766006500000000  0.4031521000000000  0.3563088500000000   0.9717414400000000  0.6967987300000000  0.6917416500000000   0.9717414400000000  0.3032012700000000  0.1917416500000000   0.3442617600000000  0.5609823000000000  0.8484418200000000   0.8442617600000000  0.9390177000000000  0.3484418200000000   0.6544604000000001  0.1155434100000000  0.0419863400000000   0.1544604000000000  0.3844565900000000  0.5419863400000000   0.1766006500000000  0.0968479000000000  0.8563088500000000   0.1766006500000000  0.9031521000000000  0.3563088500000000vasp-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     3     2 0.000 0.000 0.000