# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9b0cd4a1-c7d3-4905-87a7-0643a59c5650/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 Na3GaP2H2O9 / C2/m (12) / materials id 733844](https://mdr.nims.go.jp/datasets/928f3e0b-22a0-41b6-a5b0-8cdc7542dd41)
## Fulltext
# vasp-settings/KPOINTS-forceAutomatic mesh 0 Gamma 1 3 1 0.000 0.000 0.000 # vasp-settings/PAW\_dataset.txt \\ 24\\Na\\ 22.99000000\\ 7.00000000\\ PAW\_PBE Na\_pv 19Sep2006 \\ \\ 8\\Ga\\ 69.72300000\\ 13.00000000\\ PAW\_PBE Ga\_d 06Jul2010 \\ \\ 16\\P \\ 30.97400000\\ 5.00000000\\ PAW\_PBE P 06Sep2000 \\ \\ 16\\H \\ 1.00000000\\ 1.00000000\\ PAW\_PBE H 15Jun2001 \\ \\ 72\\O \\ 16.00000000\\ 6.00000000\\ PAW\_PBE O 08Apr2002 \\ # 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 = 4 # vasp-settings/POSCAR-unitcell Na Ga P H O 1.0 15.3900200700000003 0.0000000000000000 -0.0487248300000000 0.0000000000000000 7.1682374800000002 0.0000000000000000 -0.8306500200000000 0.0000000000000000 7.0047245699999996 Na Ga P H O 12 4 8 8 36 Direct 0.0000000000000000 0.2357300900000000 0.0000000000000000 0.0000000000000000 0.7642699100000000 0.0000000000000000 0.1118158600000000 0.5000000000000000 0.7079644000000000 0.3881841400000000 0.0000000000000000 0.2920356000000000 0.2500000000000000 0.2500000000000000 0.5000000000000000 0.2500000000000000 0.7500000000000000 0.5000000000000000 0.5000000000000000 0.7357300900000000 0.0000000000000000 0.5000000000000000 0.2642699100000000 0.0000000000000000 0.6118158600000000 0.0000000000000000 0.7079644000000000 0.8881841400000000 0.5000000000000000 0.2920356000000000 0.7500000000000000 0.7500000000000000 0.5000000000000000 0.7500000000000000 0.2500000000000000 0.5000000000000000 0.2500000000000000 0.2500000000000000 0.0000000000000000 0.2500000000000000 0.7500000000000000 0.0000000000000000 0.7500000000000000 0.7500000000000000 0.0000000000000000 0.7500000000000000 0.2500000000000000 0.0000000000000000 0.3793086400000000 0.0000000000000000 0.7746065799999999 0.1206913600000000 0.5000000000000000 0.2253934200000000 0.1174792200000000 0.0000000000000000 0.6973074400000000 0.3825207800000000 0.5000000000000000 0.3026925600000000 0.8793086400000000 0.5000000000000000 0.7746065799999999 0.6206913600000000 0.0000000000000000 0.2253934200000000 0.6174792200000000 0.5000000000000000 0.6973074400000000 0.8825207800000000 0.0000000000000000 0.3026925600000000 0.0533922900000000 0.0000000000000000 0.3838438400000000 0.4466077100000000 0.5000000000000000 0.6161561600000001 0.1884450400000000 0.0000000000000000 0.1827582700000000 0.3115549600000000 0.5000000000000000 0.8172417300000000 0.5533922900000000 0.5000000000000000 0.3838438400000000 0.9466077100000000 0.0000000000000000 0.6161561600000001 0.6884450400000000 0.5000000000000000 0.1827582700000000 0.8115549600000000 0.0000000000000000 0.8172417300000000 0.4785368300000000 0.0000000000000000 0.7839880700000000 0.0214631700000000 0.5000000000000000 0.2160119300000000 0.3321973000000000 0.0000000000000000 0.5712582500000001 0.1678027000000000 0.5000000000000000 0.4287417500000000 0.3527468300000000 0.1782936300000000 0.8851612400000000 0.3527468300000000 0.8217063700000000 0.8851612400000000 0.1472531700000000 0.3217063700000000 0.1148387600000000 0.1472531700000000 0.6782936300000000 0.1148387600000000 0.1684548700000000 0.1786436600000000 0.7636525300000000 0.1684548700000000 0.8213563400000000 0.7636525300000000 0.3315451300000000 0.3213563400000000 0.2363474700000000 0.3315451300000000 0.6786436600000000 0.2363474700000000 0.0247405300000000 0.0000000000000000 0.7571887100000000 0.4752594700000000 0.5000000000000000 0.2428112900000000 0.1141312500000000 0.0000000000000000 0.4712320700000000 0.3858687500000000 0.5000000000000000 0.5287679300000000 0.2414207300000000 0.0000000000000000 0.1182328500000000 0.2585792700000000 0.5000000000000000 0.8817671499999999 0.9785368300000000 0.5000000000000000 0.7839880700000000 0.5214631700000000 0.0000000000000000 0.2160119300000000 0.8321973000000000 0.5000000000000000 0.5712582500000001 0.6678027000000000 0.0000000000000000 0.4287417500000000 0.8527468300000001 0.6782936300000000 0.8851612400000000 0.8527468300000001 0.3217063700000000 0.8851612400000000 0.6472531699999999 0.8217063700000000 0.1148387600000000 0.6472531699999999 0.1782936300000000 0.1148387600000000 0.6684548699999999 0.6786436600000000 0.7636525300000000 0.6684548699999999 0.3213563400000000 0.7636525300000000 0.8315451300000000 0.8213563400000000 0.2363474700000000 0.8315451300000000 0.1786436600000000 0.2363474700000000 0.5247405300000000 0.5000000000000000 0.7571887100000000 0.9752594700000000 0.0000000000000000 0.2428112900000000 0.6141312500000000 0.5000000000000000 0.4712320700000000 0.8858687500000000 0.0000000000000000 0.5287679300000000 0.7414207300000000 0.5000000000000000 0.1182328500000000 0.7585792700000000 0.0000000000000000 0.8817671499999999# vasp-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 = 4 # vasp-settings/KPOINTS-relaxAutomatic mesh 0 Gamma 1 3 3 0.000 0.000 0.000