# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c2aac0ad-43c6-4f24-bc7a-1723083b5c79/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 Na3Sr3GaP4 / P6_3mc (186) / materials id 10096](https://mdr.nims.go.jp/datasets/77542a0c-9714-41cd-96a8-a7d8b6e4dbf0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   4</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  12</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 367.498300     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Na P Ga Sr   1.0     9.3208538000000001    0.0000000000000000    0.0000000000000000    -4.6604269000000000    8.0720961800000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2973170800000000 Na P Ga Sr   6   8   2   6Direct   0.1348121700000000  0.8651878300000000  0.8290969800000000   0.8651878300000000  0.7303756500000000  0.3290969800000000   0.2696243500000000  0.1348121700000000  0.3290969800000000   0.7303756500000000  0.8651878300000000  0.8290969800000000   0.1348121700000000  0.2696243500000000  0.8290969800000000   0.8651878300000000  0.1348121700000000  0.3290969800000000   0.3333333300000000  0.6666666700000000  0.7859917600000000   0.8092775800000001  0.1907224200000000  0.7204204000000001   0.1907224200000000  0.3814448500000000  0.2204204000000000   0.6185551499999999  0.8092775800000001  0.2204204000000000   0.3814448500000000  0.1907224200000000  0.7204204000000001   0.6666666700000000  0.3333333300000000  0.2859917600000000   0.8092775800000001  0.6185551499999999  0.7204204000000001   0.1907224200000000  0.8092775800000001  0.2204204000000000   0.6666666700000000  0.3333333300000000  0.6259271600000000   0.3333333300000000  0.6666666700000000  0.1259271600000000   0.5226296100000001  0.0452592100000000  0.0005096500000000   0.9547407900000000  0.4773703900000000  0.0005096500000000   0.0452592100000000  0.5226296100000001  0.5005096499999999   0.4773703900000000  0.9547407900000000  0.5005096499999999   0.5226296100000001  0.4773703900000000  0.0005096500000000   0.4773703900000000  0.5226296100000001  0.5005096499999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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     2     3 0.000 0.000 0.000