# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0052e584-e826-4ce1-84fb-b384ee947907/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(HO)2 / P2_1/c (14) / materials id 626973](https://mdr.nims.go.jp/datasets/ad0feb06-590a-4738-b8a6-1df875d21df2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>  32</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     6.7030417599999996    0.0000000000000000   -0.0635005600000000     0.0000000000000000    7.7615291099999997    0.0000000000000000    -5.8249507100000004    0.0000000000000000    9.2958804500000003 Ba H O   8  16  16Direct   0.6412827900000000  0.1477399700000000  0.8947306500000000   0.6412827900000000  0.3522600300000000  0.3947306500000000   0.3587172100000000  0.8522600300000001  0.1052693500000000   0.3587172100000000  0.6477399699999999  0.6052693499999999   0.0357440300000000  0.0501164900000000  0.3167033300000000   0.0357440300000000  0.4498835100000000  0.8167033299999999   0.9642559700000000  0.9498835100000000  0.6832966700000001   0.9642559700000000  0.5501164900000000  0.1832966700000000   0.4327831000000000  0.0484457700000000  0.6191817399999999   0.4327831000000000  0.4515542300000000  0.1191817400000000   0.5672169000000000  0.9515542299999999  0.3808182600000000   0.5672169000000000  0.5484457700000001  0.8808182600000000   0.8047561400000001  0.8507870100000000  0.0171779600000000   0.8047561400000001  0.6492129900000000  0.5171779599999999   0.1952438600000000  0.1492129900000000  0.9828220400000000   0.1952438600000000  0.3507870100000000  0.4828220400000000   0.8165853300000000  0.7180311300000000  0.8824265099999999   0.8165853300000000  0.7819688700000000  0.3824265100000000   0.1834146700000000  0.2819688700000000  0.1175734900000000   0.1834146700000000  0.2180311300000000  0.6175734900000001   0.4711439300000000  0.7366973100000000  0.4135401200000000   0.4711439300000000  0.7633026900000000  0.9135401200000000   0.5288560700000000  0.2633026900000000  0.5864598800000000   0.5288560700000000  0.2366973100000000  0.0864598800000000   0.2953403700000000  0.9994068100000000  0.6190820200000000   0.2953403700000000  0.5005931900000000  0.1190820200000000   0.7046596300000000  0.0005931900000000  0.3809179800000000   0.7046596300000000  0.4994068100000000  0.8809179800000000   0.7335495100000000  0.8612135599999999  0.0780883800000000   0.7335495100000000  0.6387864400000001  0.5780883800000001   0.2664504900000000  0.1387864400000000  0.9219116200000000   0.2664504900000000  0.3612135600000000  0.4219116200000000   0.8856408400000000  0.8355152900000000  0.8957132900000000   0.8856408400000000  0.6644847100000000  0.3957132900000000   0.1143591600000000  0.1644847100000000  0.1042867100000000   0.1143591600000000  0.3355152900000000  0.6042867100000000   0.3232228700000000  0.7998598500000000  0.3438965100000000   0.3232228700000000  0.7001401500000000  0.8438965100000000   0.6767771300000001  0.2001401500000000  0.6561034900000000   0.6767771300000001  0.2998598500000000  0.1561034900000000vasp-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     3     2 0.000 0.000 0.000