# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d57a8970-719b-4d07-a9b2-8d78b88be441/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 La2HgO4 / C2/m (12) / materials id 779287](https://mdr.nims.go.jp/datasets/32575ed7-c5d6-408f-8292-9bea4222b16f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>  48</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 La Hg O   1.0    13.9834674400000001    0.0000000000000000   -0.0453342200000000     0.0000000000000000    3.8839887399999999    0.0000000000000000    -5.2410918700000000    0.0000000000000000    8.9027388199999997 La Hg O   8   4  16Direct   0.8808134100000000  0.5000000000000000  0.0436335600000000   0.8390411200000000  0.0000000000000000  0.7013280700000000   0.1609588800000000  0.0000000000000000  0.2986719300000000   0.1191865900000000  0.5000000000000000  0.9563664400000000   0.3808134100000000  0.0000000000000000  0.0436335600000000   0.3390411200000000  0.5000000000000000  0.7013280700000000   0.6609588800000000  0.5000000000000000  0.2986719300000000   0.6191865900000000  0.0000000000000000  0.9563664400000000   0.6166023600000000  0.5000000000000000  0.6641049200000000   0.3833976400000000  0.5000000000000000  0.3358950800000000   0.1166023600000000  0.0000000000000000  0.6641049200000000   0.8833976400000000  0.0000000000000000  0.3358950800000000   0.7725641300000000  0.0000000000000000  0.8899611500000000   0.7033648100000001  0.5000000000000000  0.5593857099999999   0.9639459300000000  0.0000000000000000  0.2228632800000000   0.9185729200000000  0.5000000000000000  0.8458368100000000   0.0814270800000000  0.5000000000000000  0.1541631900000000   0.0360540700000000  0.0000000000000000  0.7771367200000000   0.2966351900000000  0.5000000000000000  0.4406142900000000   0.2274358700000000  0.0000000000000000  0.1100388500000000   0.2725641300000000  0.5000000000000000  0.8899611500000000   0.2033648100000000  0.0000000000000000  0.5593857099999999   0.4639459300000000  0.5000000000000000  0.2228632800000000   0.4185729200000000  0.0000000000000000  0.8458368100000000   0.5814270800000000  0.0000000000000000  0.1541631900000000   0.5360540700000000  0.5000000000000000  0.7771367200000000   0.7966351899999999  0.0000000000000000  0.4406142900000000   0.7274358700000000  0.5000000000000000  0.1100388500000000vasp-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     2     5     2 0.000 0.000 0.000