# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/24f1e4a5-f1ef-4df6-a349-20a6d2f51e28/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 Hg3PO4 / P2_1/c (14) / materials id 29709](https://mdr.nims.go.jp/datasets/c86bc8c9-53dc-435e-be80-59ed627b8ccc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</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 = 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 O P Hg   1.0     8.6278374400000004    0.0000000000000000    0.0305502800000000     0.0000000000000000    5.0399352899999998    0.0000000000000000    -7.4733403899999997    0.0000000000000000   11.9523601900000003 O P Hg  16   4  12Direct   0.5870252600000000  0.5182973400000002  0.7160068300000000   0.4129747400000000  0.0182973400000000  0.7839931700000000   0.4129747400000000  0.4817026600000000  0.2839931700000000   0.5870252600000000  0.9817026599999999  0.2160068300000000   0.7616034700000001  0.9369771500000000  0.7297711200000000   0.2383965300000000  0.4369771500000000  0.7702288800000000   0.2383965300000000  0.0630228500000000  0.2702288800000000   0.7616034700000001  0.5630228500000001  0.2297711200000000   0.9333476500000000  0.5287180500000002  0.8364246100000000   0.7752006200000000  0.9559093800000000  0.1234163900000000   0.0666523500000000  0.4712819500000000  0.1635753900000000   0.9333476500000000  0.9712819499999999  0.3364246100000000   0.7752006200000000  0.5440906200000000  0.6234163900000000   0.2247993800000000  0.0440906200000000  0.8765836100000000   0.2247993800000000  0.4559093800000000  0.3765836100000000   0.0666523500000000  0.0287180500000000  0.6635753900000000   0.7645898300000000  0.8697025200000000  0.2255982500000000   0.2354101700000000  0.1302974800000000  0.7744017500000000   0.2354101700000000  0.3697025200000000  0.2744017500000000   0.7645898300000000  0.6302974800000001  0.7255982500000000   0.5558699600000000  0.8399743300000000  0.3771118400000000   0.2674753200000000  0.6581233799999999  0.9573589100000000   0.2674753200000000  0.8418766200000000  0.4573589100000000   0.7325246800000000  0.3418766200000000  0.0426410900000000   0.7325246800000000  0.1581233800000000  0.5426410900000000   0.4441300400000000  0.3399743300000000  0.1228881600000000   0.4441300400000000  0.1600256700000000  0.6228881600000000   0.5558699600000000  0.6600256700000000  0.8771118400000000   0.0450480000000000  0.6470917500000000  0.5851200999999999   0.9549520000000000  0.1470917500000000  0.9148799000000000   0.9549520000000000  0.3529082500000000  0.4148799000000000   0.0450480000000000  0.8529082500000000  0.0851201000000000vasp-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     4     2 0.000 0.000 0.000