# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e6f6cb66-72ae-40f9-814f-7d6be1cbe18f/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 HgSeO3 / P2_1/c (14) / materials id 557224](https://mdr.nims.go.jp/datasets/1a434e4b-fb67-4633-89e3-1fe4d31d9981)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 Se O   1.0     4.3383585900000003    0.0000000000000000   -0.0295013900000000     0.0000000000000000   10.2468157099999999    0.0000000000000000    -1.6275816599999999    0.0000000000000000    7.1494201600000000 Hg Se O   4   4  12Direct   0.6077959200000000  0.1715225000000000  0.9087749500000000   0.3922040800000000  0.8284775000000000  0.0912250500000000   0.3922040800000000  0.6715225000000000  0.5912250500000000   0.6077959200000000  0.3284775000000000  0.4087749500000000   0.8345503100000000  0.5770645100000000  0.1764069800000000   0.8345503100000000  0.9229354900000000  0.6764069800000000   0.1654496900000000  0.0770645100000000  0.3235930200000000   0.1654496900000000  0.4229354900000000  0.8235930200000000   0.3333614800000000  0.4738141500000000  0.6385554500000000   0.0061162300000000  0.2806954900000000  0.7286554400000000   0.9938837700000001  0.7193045100000000  0.2713445600000000   0.5002630100000001  0.6382969000000001  0.0201188700000000   0.6666385200000000  0.9738141500000000  0.8614445500000000   0.5002630100000001  0.8617030999999999  0.5201188700000000   0.4997369900000000  0.3617031000000000  0.9798811300000000   0.3333614800000000  0.0261858500000000  0.1385554500000000   0.6666385200000000  0.5261858500000001  0.3614445500000000   0.9938837700000001  0.7806954900000000  0.7713445600000000   0.4997369900000000  0.1382969000000000  0.4798811300000000   0.0061162300000000  0.2193045100000000  0.2286554400000000vasp-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     4     2     3 0.000 0.000 0.000