# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/30903d71-081c-4595-991c-e328da084e5d/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 Zn2Hg2H2S2O11 / Pbcm (57) / materials id 761169](https://mdr.nims.go.jp/datasets/9a3c4093-db39-4966-96aa-32f880f04193)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>   8</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  44</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 Zn Hg H S O   1.0     6.0981154200000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.2701353999999991    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.9593604700000000 Zn Hg H S O   8   8   8   8  44Direct   0.0268253500000000  0.1687139800000000  0.6238763600000000   0.0268253500000000  0.1687139800000000  0.8761236400000000   0.0268253500000000  0.3312860200000000  0.1238763600000000   0.0268253500000000  0.3312860200000000  0.3761236400000000   0.9731746500000000  0.6687139799999999  0.6238763600000000   0.9731746500000000  0.6687139799999999  0.8761236400000000   0.9731746500000000  0.8312860200000000  0.3761236400000000   0.9731746500000000  0.8312860200000000  0.1238763600000000   0.2026131600000000  0.4208891600000000  0.7500000000000000   0.2026131600000000  0.0791108400000000  0.2500000000000000   0.4707275100000000  0.6708110199999999  0.7500000000000000   0.4707275100000000  0.8291889800000000  0.2500000000000000   0.5292724900000000  0.1708110200000000  0.7500000000000000   0.5292724900000000  0.3291889800000000  0.2500000000000000   0.7973868400000000  0.5791108400000000  0.2500000000000000   0.7973868400000000  0.9208891600000000  0.7500000000000000   0.3179623200000000  0.3088749500000000  0.5320855400000000   0.3179623200000000  0.3088749500000000  0.9679144600000000   0.3179623200000000  0.1911250500000000  0.0320855400000000   0.3179623200000000  0.1911250500000000  0.4679144600000000   0.6820376800000000  0.6911250500000000  0.0320855400000000   0.6820376800000000  0.8088749500000000  0.5320855400000000   0.6820376800000000  0.8088749500000000  0.9679144600000000   0.6820376800000000  0.6911250500000000  0.4679144600000000   0.2691664100000000  0.9103651699999999  0.5768501400000000   0.2691664100000000  0.5896348300000001  0.0768501400000000   0.2691664100000000  0.5896348300000001  0.4231498600000000   0.2691664100000000  0.9103651699999999  0.9231498600000000   0.7308335900000000  0.4103651700000000  0.9231498600000000   0.7308335900000000  0.4103651700000000  0.5768501400000000   0.7308335900000000  0.0896348300000000  0.0768501400000000   0.7308335900000000  0.0896348300000000  0.4231498600000000   0.1099711000000000  0.8359964600000001  0.6357177000000001   0.1099711000000000  0.8359964600000001  0.8642822999999999   0.1099711000000000  0.6640035399999999  0.3642823000000000   0.1099711000000000  0.6640035399999999  0.1357177000000000   0.1595445500000000  0.6030889200000000  0.7500000000000000   0.1595445500000000  0.8969110800000000  0.2500000000000000   0.2111809400000000  0.2500000000000000  0.5000000000000000   0.2111809400000000  0.2500000000000000  0.0000000000000000   0.2174988000000000  0.2351183900000000  0.7500000000000000   0.2174988000000000  0.2648816100000000  0.2500000000000000   0.2205618700000000  0.5962188400000000  0.5350875600000000   0.2205618700000000  0.5962188400000000  0.9649124400000000   0.2205618700000000  0.9037811600000000  0.4649124400000000   0.2205618700000000  0.9037811600000000  0.0350875600000000   0.2514508700000000  0.0344509900000000  0.6148828399999999   0.2514508700000000  0.0344509900000000  0.8851171600000000   0.2514508700000000  0.4655490100000000  0.1148828400000000   0.2514508700000000  0.4655490100000000  0.3851171600000000   0.4942784700000000  0.8679407900000000  0.5984659400000000   0.4942784700000000  0.8679407900000000  0.9015340600000000   0.4942784700000000  0.6320592100000000  0.0984659400000000   0.4942784700000000  0.6320592100000000  0.4015340600000000   0.5057215300000000  0.1320592100000000  0.0984659400000000   0.5057215300000000  0.1320592100000000  0.4015340600000000   0.5057215300000000  0.3679407900000000  0.5984659400000000   0.5057215300000000  0.3679407900000000  0.9015340600000000   0.7485491300000000  0.5344509900000001  0.6148828399999999   0.7485491300000000  0.5344509900000001  0.8851171600000000   0.7485491300000000  0.9655490100000000  0.1148828400000000   0.7485491300000000  0.9655490100000000  0.3851171600000000   0.7794381300000000  0.0962188400000000  0.5350875600000000   0.7794381300000000  0.0962188400000000  0.9649124400000000   0.7794381300000000  0.4037811600000000  0.0350875600000000   0.7794381300000000  0.4037811600000000  0.4649124400000000   0.7825012000000000  0.7351183900000000  0.7500000000000000   0.7825012000000000  0.7648816100000000  0.2500000000000000   0.7888190600000000  0.7500000000000000  0.0000000000000000   0.7888190600000000  0.7500000000000000  0.5000000000000000   0.8404554500000000  0.1030889200000000  0.7500000000000000   0.8404554500000000  0.3969110800000000  0.2500000000000000   0.8900289000000000  0.3359964600000000  0.6357177000000001   0.8900289000000000  0.3359964600000000  0.8642822999999999   0.8900289000000000  0.1640035400000000  0.1357177000000000   0.8900289000000000  0.1640035400000000  0.3642823000000000vasp-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     2     2 0.000 0.000 0.000