# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/da033313-3c9a-4160-b5b2-e271c855f84e/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 Na2Hf(HO)6 / R-3 (148) / materials id 643896](https://mdr.nims.go.jp/datasets/3a1c4727-0c00-45e7-a3ac-8201b36c1694)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   3</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>  18</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  18</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 Na Hf H O   1.0     5.9453196200000002    0.0000000400000000    0.0000000000000000    -2.9726598599999998    5.1487977999999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.9309688000000005 Na Hf H O   6   3  18  18Direct   0.3333333300000000  0.6666666700000000  0.8332790500000000   0.3333333300000000  0.6666666700000000  0.5000542900000000   0.0000000000000000  0.0000000000000000  0.1666123800000000   0.0000000000000000  0.0000000000000000  0.8333876200000000   0.6666666700000000  0.3333333300000000  0.4999457100000000   0.6666666700000000  0.3333333300000000  0.1667209500000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.0580000300000000  0.6854455300000000  0.0143767900000000   0.6274455000000000  0.9419999700000000  0.0143767900000000   0.3145544700000000  0.3725545000000000  0.0143767900000000   0.6086666400000000  0.6478878000000000  0.3189565400000000   0.0392211600000000  0.3913333600000000  0.3189565400000000   0.3521122000000000  0.9607788400000000  0.3189565400000000   0.7246666900000001  0.0187788600000000  0.3477101300000000   0.2941121700000000  0.2753333100000000  0.3477101300000000   0.9812211400000000  0.7058878300000000  0.3477101300000000   0.2753333100000000  0.9812211400000000  0.6522898699999999   0.7058878300000000  0.7246666900000001  0.6522898699999999   0.0187788600000000  0.2941121700000000  0.6522898699999999   0.3913333600000000  0.3521122000000000  0.6810434599999999   0.9607788400000000  0.6086666400000000  0.6810434599999999   0.6478878000000000  0.0392211600000000  0.6810434599999999   0.9419999700000000  0.3145544700000000  0.9856232100000000   0.3725545000000000  0.0580000300000000  0.9856232100000000   0.6854455300000000  0.6274455000000000  0.9856232100000000   0.0431969800000000  0.6687148400000000  0.0843349400000000   0.6255178699999999  0.9568030199999999  0.0843349400000000   0.3312851600000000  0.3744821300000000  0.0843349400000000   0.6234696900000001  0.6646185000000000  0.2489984000000000   0.0411488000000000  0.3765303100000000  0.2489984000000000   0.3353815000000000  0.9588512000000000  0.2489984000000000   0.7098636400000000  0.0020481700000000  0.4176682700000000   0.2921845300000000  0.2901363600000000  0.4176682700000000   0.9979518300000000  0.7078154700000000  0.4176682700000000   0.2901363600000000  0.9979518300000000  0.5823317299999999   0.7078154700000000  0.7098636400000000  0.5823317299999999   0.0020481700000000  0.2921845300000000  0.5823317299999999   0.3765303100000000  0.3353815000000000  0.7510015999999999   0.9588512000000000  0.6234696900000001  0.7510015999999999   0.6646185000000000  0.0411488000000000  0.7510015999999999   0.9568030199999999  0.3312851600000000  0.9156650600000000   0.3744821300000000  0.0431969800000000  0.9156650600000000   0.6687148400000000  0.6255178699999999  0.9156650600000000vasp-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     4     4     1 0.000 0.000 0.000