# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/66778203-969f-4f2b-9fa5-7dc6c76c11e8/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 Na6P2H2O9 / C2/c (15) / materials id 722834](https://mdr.nims.go.jp/datasets/920c0947-523f-47ac-a232-e3d55b8164c2)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 4 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 24Na 22.99000000 7.00000000 PAW_PBE Na_pv 19Sep2006 8P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 8H 1.00000000 1.00000000 PAW_PBE H 15Jun2001 36O 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 = 4vasp-settings/POSCAR-unitcell Na P H O 1.0 9.5740289999999995 0.0000000000000000 0.0672635800000000 0.0000000000000000 5.4211949900000000 0.0000000000000000 3.8278531999999998 0.0000000000000000 16.5161980600000007 Na P H O 24 8 8 36Direct 0.1833207500000000 0.5266875000000000 0.0473661600000000 0.8166792500000000 0.5266875000000000 0.4526338400000000 0.8166792500000000 0.4733125000000000 0.9526338400000000 0.1833207500000000 0.4733125000000000 0.5473661599999999 0.9992908700000001 0.0939056800000000 0.4010577700000000 0.0007091300000000 0.0939056800000000 0.0989422300000000 0.0007091300000000 0.9060943200000000 0.5989422300000000 0.9992908700000001 0.9060943200000000 0.9010577700000000 0.6484964900000000 0.1675239300000000 0.2155291200000000 0.8515035100000000 0.6675239300000000 0.2844708800000000 0.3515035100000000 0.8324760700000000 0.7844708800000000 0.1484964900000000 0.3324760700000000 0.7155291200000000 0.6833207500000000 0.0266875000000000 0.0473661600000000 0.3166792500000000 0.0266875000000000 0.4526338400000000 0.3166792500000000 0.9733125000000000 0.9526338400000000 0.6833207500000000 0.9733125000000000 0.5473661599999999 0.4992908700000000 0.5939056800000000 0.4010577700000000 0.5007091299999999 0.5939056800000000 0.0989422300000000 0.5007091299999999 0.4060943200000000 0.5989422300000000 0.4992908700000000 0.4060943200000000 0.9010577700000000 0.1484964900000000 0.6675239300000000 0.2155291200000000 0.3515035100000000 0.1675239300000000 0.2844708800000000 0.8515035100000000 0.3324760700000000 0.7844708800000000 0.6484964900000000 0.8324760700000000 0.7155291200000000 0.1591320600000000 0.3886505800000000 0.8863595399999999 0.3408679400000000 0.8886505800000000 0.6136404600000001 0.8408679400000000 0.6113494200000000 0.1136404600000000 0.6591320600000000 0.1113494200000000 0.3863595400000000 0.6591320600000000 0.8886505800000000 0.8863595399999999 0.8408679400000000 0.3886505800000000 0.6136404600000001 0.3408679400000000 0.1113494200000000 0.1136404600000000 0.1591320600000000 0.6113494200000000 0.3863595400000000 0.9138778300000000 0.8506572000000000 0.7731359400000000 0.0861221700000000 0.8506572000000000 0.7268640600000000 0.0861221700000000 0.1493428000000000 0.2268640600000000 0.9138778300000000 0.1493428000000000 0.2731359400000000 0.4138778300000000 0.3506572000000000 0.7731359400000000 0.5861221700000000 0.3506572000000000 0.7268640600000000 0.5861221700000000 0.6493428000000000 0.2268640600000000 0.4138778300000000 0.6493428000000000 0.2731359400000000 0.0000000000000000 0.9595268500000000 0.7500000000000000 0.0000000000000000 0.0404731500000000 0.2500000000000000 0.1044553700000000 0.2297184300000000 0.9638123800000000 0.3955446300000000 0.7297184299999999 0.5361876200000000 0.8955446300000000 0.7702815700000000 0.0361876200000000 0.6044553699999999 0.2702815700000000 0.4638123800000000 0.0315001000000000 0.5228410999999999 0.3518389400000000 0.9684999000000000 0.5228410999999999 0.1481610600000000 0.9684999000000000 0.4771589000000000 0.6481610600000001 0.0315001000000000 0.4771589000000000 0.8518389399999999 0.7618951600000000 0.2747218100000000 0.3220205600000000 0.7381048400000000 0.7747218100000000 0.1779794400000000 0.2381048400000000 0.7252781900000000 0.6779794400000000 0.2618951600000000 0.2252781900000000 0.8220205600000000 0.2444334000000000 0.6151194500000000 0.9067196100000000 0.2555666000000000 0.1151194500000000 0.5932803900000000 0.7555666000000000 0.3848805500000000 0.0932803900000000 0.7444334000000000 0.8848805500000000 0.4067196100000000 0.5000000000000000 0.4595268500000000 0.7500000000000000 0.5000000000000000 0.5404731500000000 0.2500000000000000 0.6044553699999999 0.7297184299999999 0.9638123800000000 0.8955446300000000 0.2297184300000000 0.5361876200000000 0.3955446300000000 0.2702815700000000 0.0361876200000000 0.1044553700000000 0.7702815700000000 0.4638123800000000 0.5315000999999999 0.0228411000000000 0.3518389400000000 0.4684999000000000 0.0228411000000000 0.1481610600000000 0.4684999000000000 0.9771589000000001 0.6481610600000001 0.5315000999999999 0.9771589000000001 0.8518389399999999 0.2618951600000000 0.7747218100000000 0.3220205600000000 0.2381048400000000 0.2747218100000000 0.1779794400000000 0.7381048400000000 0.2252781900000000 0.6779794400000000 0.7618951600000000 0.7252781900000000 0.8220205600000000 0.7444334000000000 0.1151194500000000 0.9067196100000000 0.7555666000000000 0.6151194500000000 0.5932803900000000 0.2555666000000000 0.8848805500000000 0.0932803900000000 0.2444334000000000 0.3848805500000000 0.4067196100000000vasp-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 4 1 0.000 0.000 0.000