# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/542b362a-6042-4808-8d28-2f77555687c0/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(H2O3)2 / C2/c (15) / materials id 625809](https://mdr.nims.go.jp/datasets/71f2cf10-a62c-4fc9-abbc-c24d02f3d154)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  32</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/POSCAR-unitcell Ba H O   1.0     8.2536526400000003    0.0000000000000000   -0.0855912500000000     0.0000000000000000    8.6385707499999995    0.0000000000000000    -0.5626682900000000    0.0000000000000000    6.3528393400000001 Ba H O   4  16  24Direct   0.5000000000000000  0.3067481400000000  0.2500000000000000   0.5000000000000000  0.6932518599999999  0.7500000000000000   0.0000000000000000  0.8067481400000001  0.2500000000000000   0.0000000000000000  0.1932518600000000  0.7500000000000000   0.6543325000000000  0.3204382000000000  0.7688413900000000   0.3456675000000000  0.3204382000000000  0.7311586100000000   0.3456675000000000  0.6795618000000000  0.2311586100000000   0.6543325000000000  0.6795618000000000  0.2688413900000000   0.3019890600000000  0.0429628900000000  0.5653316200000000   0.6980109400000001  0.0429628900000000  0.9346683800000000   0.6980109400000001  0.9570371100000000  0.4346683800000000   0.3019890600000000  0.9570371100000000  0.0653316200000000   0.1543325000000000  0.8204382000000000  0.7688413900000000   0.8456675000000000  0.8204382000000000  0.7311586100000000   0.8456675000000000  0.1795618000000000  0.2311586100000000   0.1543325000000000  0.1795618000000000  0.2688413900000000   0.8019890600000000  0.5429628900000000  0.5653316200000000   0.1980109400000000  0.5429628900000000  0.9346683800000000   0.1980109400000000  0.4570371100000000  0.4346683800000000   0.8019890600000000  0.4570371100000000  0.0653316200000000   0.1299023300000000  0.9072352900000000  0.6443450399999999   0.8700976700000000  0.9072352900000000  0.8556549600000000   0.8700976700000000  0.0927647100000000  0.3556549600000000   0.1299023300000000  0.0927647100000000  0.1443450400000000   0.2879431600000000  0.9216774700000000  0.5607458100000000   0.7120568400000000  0.9216774700000000  0.9392541900000000   0.7120568400000000  0.0783225300000000  0.4392541900000000   0.2879431600000000  0.0783225300000000  0.0607458100000000   0.3119603400000000  0.7867185400000000  0.0753521800000000   0.6880396600000001  0.7867185400000000  0.4246478200000000   0.6880396600000001  0.2132814600000000  0.9246478200000000   0.3119603400000000  0.2132814600000000  0.5753521800000000   0.6299023300000000  0.4072352900000000  0.6443450399999999   0.3700976700000000  0.4072352900000000  0.8556549600000000   0.3700976700000000  0.5927647100000000  0.3556549600000000   0.6299023300000000  0.5927647100000000  0.1443450400000000   0.7879431600000000  0.4216774700000000  0.5607458100000000   0.2120568400000000  0.4216774700000000  0.9392541900000000   0.2120568400000000  0.5783225300000000  0.4392541900000000   0.7879431600000000  0.5783225300000000  0.0607458100000000   0.8119603399999999  0.2867185400000000  0.0753521800000000   0.1880396600000000  0.2867185400000000  0.4246478200000000   0.1880396600000000  0.7132814599999999  0.9246478200000000   0.8119603399999999  0.7132814599999999  0.5753521800000000vasp-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     2     3 0.000 0.000 0.000