# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3563abe7-4357-406b-9abc-a7e182b61599/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 Hg3SO6 / P3_121 (152) / materials id 560316](https://mdr.nims.go.jp/datasets/4074273f-055f-4177-86d1-50198fe4a2d7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>  12</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  72</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Hg S O   1.0     7.0856385800000004    0.0000000000000000    0.0000000000000000    -3.5428192900000002    6.1363430200000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1038365599999995 Hg S O   9   3  18Direct   0.5039614900000000  0.3098726300000000  0.1487673100000000   0.4960385100000000  0.8059111400000000  0.1845660300000000   0.3098726300000000  0.5039614900000000  0.8512326900000000   0.7058320300000001  0.7058320300000001  0.5000000000000000   0.6901273700000000  0.1940888600000000  0.4821006400000000   0.8059111400000000  0.4960385100000000  0.8154339700000000   0.2941679700000000  0.0000000000000000  0.8333333300000000   0.0000000000000000  0.2941679700000000  0.1666666700000000   0.1940888600000000  0.6901273700000000  0.5178993599999999   0.0000000000000000  0.7669029300000000  0.1666666700000000   0.7669029300000000  0.0000000000000000  0.8333333300000000   0.2330970700000000  0.2330970700000000  0.5000000000000000   0.1167515600000000  0.7010698300000000  0.2638174900000000   0.1486794300000000  0.6722711800000001  0.7827161200000000   0.7010698300000000  0.1167515600000000  0.7361825100000000   0.1585661700000000  0.9642185100000000  0.0928153200000000   0.2989301700000000  0.4156817300000000  0.5971508300000000   0.8513205699999999  0.5235917600000000  0.5506172100000000   0.5235917600000000  0.8513205699999999  0.4493827900000000   0.6722711800000001  0.1486794300000000  0.2172838800000000   0.0357814900000000  0.1943476600000000  0.4261486500000000   0.8056523400000000  0.8414338299999999  0.7594819800000000   0.5843182700000000  0.8832484400000000  0.9304841600000000   0.9642185100000000  0.1585661700000000  0.9071846800000000   0.8414338299999999  0.8056523400000000  0.2405180200000000   0.3277288200000000  0.4764082400000000  0.1160494600000000   0.4764082400000000  0.3277288200000000  0.8839505400000001   0.4156817300000000  0.2989301700000000  0.4028491700000000   0.1943476600000000  0.0357814900000000  0.5738513500000000   0.8832484400000000  0.5843182700000000  0.0695158400000000vasp-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