# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/16431ef9-ce06-42f1-9bae-43843dac5725/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 Ba(HO2)2 / P2_1/c (14) / materials id 625873](https://mdr.nims.go.jp/datasets/8bc5bbd0-3e44-41b1-b1b3-fd6819930c62)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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 Ba H O   1.0     4.1203361899999997    0.0000000000000000    0.0116120200000000     0.0000000000000000    9.3174174099999991    0.0000000000000000    -1.2432768500000000    0.0000000000000000    8.2379571200000008 Ba H O   4   8  16Direct   0.6352369400000000  0.7019348599999999  0.1215954600000000   0.3647630600000000  0.2019348600000000  0.3784045400000000   0.3647630600000000  0.2980651400000000  0.8784045400000000   0.6352369400000000  0.7980651400000001  0.6215954600000000   0.9563135300000000  0.3973974900000000  0.1563374700000000   0.0436864700000000  0.8973974900000000  0.3436625300000000   0.0436864700000000  0.6026025100000000  0.8436625300000000   0.9563135300000000  0.1026025100000000  0.6563374700000000   0.7808864000000000  0.0740510400000000  0.1297125700000000   0.2191136000000000  0.5740510400000001  0.3702874300000000   0.2191136000000000  0.9259489600000000  0.8702874300000000   0.7808864000000000  0.4259489600000000  0.6297125700000000   0.1613345500000000  0.4980354700000000  0.1443982300000000   0.8386654500000000  0.9980354700000000  0.3556017700000000   0.8386654500000000  0.5019645300000000  0.8556017700000000   0.1613345500000000  0.0019645300000000  0.6443982300000000   0.7897420700000000  0.2998682000000000  0.1698996900000000   0.2102579300000000  0.7998682000000000  0.3301003100000000   0.2102579300000000  0.7001318000000001  0.8301003100000000   0.7897420700000000  0.2001318000000000  0.6698996900000000   0.9372702300000000  0.1902904500000000  0.0747577100000000   0.0627297700000000  0.6902904500000000  0.4252422900000000   0.0627297700000000  0.8097095500000000  0.9252422900000000   0.9372702300000000  0.3097095500000000  0.5747577100000000   0.6442211400000000  0.9957043400000000  0.1924537600000000   0.3557788600000000  0.4957043400000000  0.3075462400000000   0.3557788600000000  0.0042956600000000  0.8075462400000000   0.6442211400000000  0.5042956599999999  0.6924537600000000vasp-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     5     2     2 0.000 0.000 0.000