# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/116d4116-4199-4ed0-96ca-ac65f9f698f3/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 Na5GaO4 / Pbca (61) / materials id 7656](https://mdr.nims.go.jp/datasets/f075de60-02f5-47f0-a1f7-b8755ebd0f91)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  40</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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 O Na Ga   1.0     5.9374344199999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   17.9777377200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3014744999999994 O Na Ga  32  40   8Direct   0.8606076400000000  0.8792147400000000  0.5481218900000000   0.3606076400000000  0.6207852600000000  0.4518781100000000   0.6393923600000000  0.1207852600000000  0.0481218900000000   0.1393923600000000  0.3792147400000000  0.9518781100000000   0.1393923600000000  0.1207852600000000  0.4518781100000000   0.6393923600000000  0.3792147400000000  0.5481218900000000   0.3606076400000000  0.8792147400000000  0.9518781100000000   0.8606076400000000  0.6207852600000000  0.0481218900000000   0.8037879500000000  0.9543011900000000  0.8690253400000000   0.3037879500000000  0.5456988100000000  0.1309746600000000   0.6962120500000000  0.0456988100000000  0.3690253400000000   0.1962120500000000  0.4543011900000000  0.6309746600000000   0.1962120500000000  0.0456988100000000  0.1309746600000000   0.6962120500000000  0.4543011900000000  0.8690253400000000   0.3037879500000000  0.9543011900000000  0.6309746600000000   0.8037879500000000  0.5456988100000000  0.3690253400000000   0.7355230400000000  0.2882586000000000  0.8742810000000000   0.2355230400000000  0.2117414000000000  0.1257190000000000   0.7644769600000000  0.7117414000000000  0.3742810000000000   0.2644769600000000  0.7882586000000000  0.6257190000000000   0.2644769600000000  0.7117414000000000  0.1257190000000000   0.7644769600000000  0.7882586000000000  0.8742810000000000   0.2355230400000000  0.2882586000000000  0.6257190000000000   0.7355230400000000  0.2117414000000000  0.3742810000000000   0.7385335600000000  0.1253188900000000  0.6352293000000000   0.2385335600000000  0.3746811100000000  0.3647707000000000   0.7614664400000000  0.8746811100000000  0.1352293000000000   0.2614664400000000  0.6253188900000000  0.8647707000000000   0.2614664400000000  0.8746811100000000  0.3647707000000000   0.7614664400000000  0.6253188900000000  0.6352293000000000   0.2385335600000000  0.1253188900000000  0.8647707000000000   0.7385335600000000  0.3746811100000000  0.1352293000000000   0.9246336200000000  0.3598568800000000  0.6998143700000000   0.4246336200000000  0.1401431200000000  0.3001856300000000   0.5753663800000000  0.6401431200000001  0.1998143700000000   0.0753663800000000  0.8598568799999999  0.8001856300000000   0.0753663800000000  0.6401431200000001  0.3001856300000000   0.5753663800000000  0.8598568799999999  0.6998143700000000   0.4246336200000000  0.3598568800000000  0.8001856300000000   0.9246336200000000  0.1401431200000000  0.1998143700000000   0.9102094300000000  0.9976975300000001  0.6623924400000001   0.4102094300000000  0.5023024699999998  0.3376075600000000   0.5897905700000000  0.0023024700000000  0.1623924400000000   0.0897905700000000  0.4976975300000000  0.8376075600000000   0.0897905700000000  0.0023024700000000  0.3376075600000000   0.5897905700000000  0.4976975300000000  0.6623924400000001   0.4102094300000000  0.9976975300000001  0.8376075600000000   0.9102094300000000  0.5023024699999998  0.1623924400000000   0.8956197800000000  0.7484360900000000  0.5801931100000000   0.3956197800000000  0.7515639100000000  0.4198068900000000   0.6043802200000000  0.2515639100000000  0.0801931100000000   0.1043802200000000  0.2484360900000000  0.9198068900000000   0.1043802200000000  0.2515639100000000  0.4198068900000000   0.6043802200000000  0.2484360900000000  0.5801931100000000   0.3956197800000000  0.7484360900000000  0.9198068900000000   0.8956197800000000  0.7515639100000000  0.0801931100000000   0.9188366700000000  0.0648825900000000  0.9399783000000000   0.4188366700000000  0.4351174100000000  0.0600217000000000   0.5811633300000000  0.9351174100000000  0.4399783000000000   0.0811633300000000  0.5648825900000001  0.5600217000000001   0.0811633300000000  0.9351174100000000  0.0600217000000000   0.5811633300000000  0.5648825900000001  0.9399783000000000   0.4188366700000000  0.0648825900000000  0.5600217000000001   0.9188366700000000  0.4351174100000000  0.4399783000000000   0.8930906700000000  0.6714742499999999  0.8274756599999999   0.3930906700000000  0.8285257500000001  0.1725243400000000   0.6069093300000000  0.3285257500000000  0.3274756600000000   0.1069093300000000  0.1714742500000000  0.6725243400000001   0.1069093300000000  0.3285257500000000  0.1725243400000000   0.6069093300000000  0.1714742500000000  0.8274756599999999   0.3930906700000000  0.6714742499999999  0.6725243400000001   0.8930906700000000  0.8285257500000001  0.3274756600000000   0.8270713300000000  0.3761364100000000  0.9600465300000000   0.3270713300000000  0.1238635900000000  0.0399534700000000   0.6729286700000000  0.6238635900000000  0.4600465300000000   0.1729286700000000  0.8761364100000000  0.5399534699999999   0.1729286700000000  0.6238635900000000  0.0399534700000000   0.6729286700000000  0.8761364100000000  0.9600465300000000   0.3270713300000000  0.3761364100000000  0.5399534699999999   0.8270713300000000  0.1238635900000000  0.4600465300000000vasp-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     1     2 0.000 0.000 0.000