# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/47a09144-4352-4317-82ed-f65f288349c1/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 Hg2P2S7 / C2 (5) / materials id 27171](https://mdr.nims.go.jp/datasets/c884e8da-2e21-453a-8029-d5d7898d87b3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  56</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell P S Hg   1.0    10.8547162700000008    0.0000000000000000    0.1772135900000000     0.0000000000000000    5.8132274199999996    0.0000000000000000    -2.0240340400000001    0.0000000000000000    7.8524637700000000 P S Hg   4  14   4Direct   0.9129344300000000  0.0016458200000000  0.2944066900000000   0.5870655700000000  0.5016458200000000  0.7055933100000000   0.4129344300000000  0.5016458200000000  0.2944066900000000   0.0870655700000000  0.0016458200000000  0.7055933100000000   0.9709041100000000  0.7607888300000000  0.7615227800000000   0.5290958900000000  0.2607888300000000  0.2384772200000000   0.7576792300000000  0.8669192500000000  0.3564829900000000   0.7423207700000001  0.3669192500000000  0.6435170100000001   0.5000000000000000  0.7221842500000000  0.5000000000000000   0.8760932900000000  0.2509587100000000  0.1079147900000000   0.6239067100000000  0.7509587100000000  0.8920852100000000   0.4709041100000000  0.2607888300000000  0.7615227800000000   0.0290958900000000  0.7607888300000000  0.2384772200000000   0.2576792300000000  0.3669192500000000  0.3564829900000000   0.2423207700000000  0.8669192500000000  0.6435170100000001   0.0000000000000000  0.2221842500000000  0.5000000000000000   0.3760932900000000  0.7509587100000000  0.1079147900000000   0.1239067100000000  0.2509587100000000  0.8920852100000000   0.7914942500000000  0.0023952700000000  0.8112525600000000   0.7085057500000000  0.5023952699999998  0.1887474400000000   0.2914942500000000  0.5023952699999998  0.8112525600000000   0.2085057500000000  0.0023952700000000  0.1887474400000000vasp-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