# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/87cc6ea8-1b84-4b52-b694-30683320b14c/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 Hg2P3Br / Pbcn (60) / materials id 28874](https://mdr.nims.go.jp/datasets/1bbeed7b-423b-4e8b-b47f-3298d8853feb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  32</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 = 331.552000     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 = 331.552000     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 Br Hg   1.0     7.9873347199999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8307009099999991    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8242415899999997 P Br Hg  12   4   8Direct   0.1144579600000000  0.0105984400000000  0.0781259700000000   0.3855420400000000  0.4894015600000000  0.5781259700000000   0.6144579600000000  0.4894015600000000  0.9218740300000000   0.8855420400000000  0.0105984400000000  0.4218740300000000   0.8855420400000000  0.9894015600000000  0.9218740300000000   0.6144579600000000  0.5105984400000000  0.4218740300000000   0.3855420400000000  0.5105984400000000  0.0781259700000000   0.0000000000000000  0.1782680200000000  0.2500000000000000   0.5000000000000000  0.6782680200000000  0.2500000000000000   0.0000000000000000  0.8217319800000000  0.7500000000000000   0.5000000000000000  0.3217319800000000  0.7500000000000000   0.1144579600000000  0.9894015600000000  0.5781259700000000   0.5000000000000000  0.1132466500000000  0.2500000000000000   0.5000000000000000  0.8867533500000000  0.7500000000000000   0.0000000000000000  0.3867533500000000  0.7500000000000000   0.0000000000000000  0.6132466500000000  0.2500000000000000   0.2149561300000000  0.6705566000000001  0.8944918600000000   0.7850438700000000  0.6705566000000001  0.6055081400000000   0.7149561300000000  0.8294433999999999  0.1055081400000000   0.2850438700000000  0.8294433999999999  0.3944918600000000   0.2850438700000000  0.1705566000000000  0.8944918600000000   0.2149561300000000  0.3294434000000000  0.3944918600000000   0.7850438700000000  0.3294434000000000  0.1055081400000000   0.7149561300000000  0.1705566000000000  0.6055081400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     2     3 0.000 0.000 0.000