# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/43b7e3be-4f2f-43f6-b5ff-537f4bd59053/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 Na6P4W / P6_3mc (186) / materials id 9007](https://mdr.nims.go.jp/datasets/a1208333-6128-43aa-a7ee-f5929f08589d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>W </c><c>    183.85000000</c><c>     14.00000000</c><c>  PAW_PBE W_sv 04Sep2015                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 = 337.429300     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 W   1.0     9.0832815500000006    0.0000000000000000    0.0000000000000000    -4.5416407699999999    7.8663525600000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.0864953300000000 Na P W  12   8   2Direct   0.7057796100000000  0.8528898000000000  0.7136128800000000   0.8528898000000000  0.1471102000000000  0.2136128800000000   0.5321275700000000  0.4678724300000000  0.8922361800000000   0.4678724300000000  0.9357448700000000  0.3922361800000000   0.0642551300000000  0.5321275700000000  0.3922361800000000   0.9357448700000000  0.4678724300000000  0.8922361800000000   0.5321275700000000  0.0642551300000000  0.8922361800000000   0.4678724300000000  0.5321275700000000  0.3922361800000000   0.1471102000000000  0.8528898000000000  0.7136128800000000   0.1471102000000000  0.2942203900000000  0.7136128800000000   0.2942203900000000  0.1471102000000000  0.2136128800000000   0.8528898000000000  0.7057796100000000  0.2136128800000000   0.3882160700000000  0.1941080400000000  0.6073792400000000   0.8058919600000000  0.6117839300000000  0.6073792400000000   0.3333333300000000  0.6666666700000000  0.6805002000000000   0.6666666700000000  0.3333333300000000  0.1805002000000000   0.8058919600000000  0.1941080400000000  0.6073792400000000   0.1941080400000000  0.8058919600000000  0.1073792400000000   0.6117839300000000  0.8058919600000000  0.1073792400000000   0.1941080400000000  0.3882160700000000  0.1073792400000000   0.6666666700000000  0.3333333300000000  0.5049149000000002   0.3333333300000000  0.6666666700000000  0.0049149000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     3     3 0.000 0.000 0.000