# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3684db09-228a-4d92-8a25-b757a68f61d8/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 Na5GeP3 / P2_1/c (14) / materials id 4172](https://mdr.nims.go.jp/datasets/bff7f93f-404a-4de0-b272-d883fa76a5e2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  48</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 403.382200     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 Ge   1.0     8.0185183900000006    0.0000000000000000   -0.0119505900000000     0.0000000000000000    7.2971060400000001    0.0000000000000000    -7.9872328599999998    0.0000000000000000   13.0387623599999998 Na P Ge  20  12   4Direct   0.8330911599999999  0.1501522000000000  0.7586456000000000   0.8412422400000000  0.8362416500000001  0.9194936200000000   0.1587577600000000  0.3362416500000000  0.5805063800000000   0.1587577600000000  0.1637583500000000  0.0805063800000000   0.4376153200000000  0.4945022400000000  0.2581522100000000   0.5623846800000001  0.9945022400000000  0.2418477900000000   0.5623846800000001  0.5054977600000000  0.7418477900000000   0.4376153200000000  0.0054977600000000  0.7581522100000000   0.0849400600000000  0.0161075400000000  0.4117570700000000   0.9150599400000000  0.5161075399999999  0.0882429300000000   0.9150599400000000  0.9838924600000000  0.5882429300000001   0.0849400600000000  0.4838924600000000  0.9117570699999999   0.7530872300000000  0.4667172900000000  0.5846306500000000   0.2469127700000000  0.9667172900000000  0.9153693500000000   0.2469127700000000  0.5332827099999999  0.4153693500000000   0.1669088400000000  0.6501522000000000  0.7413544000000001   0.1669088400000000  0.8498478000000000  0.2413544000000000   0.8330911599999999  0.3498478000000000  0.2586456000000000   0.7530872300000000  0.0332827100000000  0.0846306500000000   0.8412422400000000  0.6637583499999999  0.4194936200000000   0.7617346100000000  0.2375501600000000  0.9187964600000000   0.1857386700000000  0.2362152100000000  0.2720958200000000   0.8142613300000000  0.7362152100000000  0.2279041800000000   0.8142613300000000  0.7637847900000000  0.7279041800000000   0.5222124900000000  0.8126339900000000  0.4335166500000000   0.4777875100000000  0.3126339900000000  0.0664833500000000   0.4777875100000000  0.1873660100000000  0.5664833499999999   0.5222124900000000  0.6873660100000001  0.9335166500000001   0.1857386700000000  0.2637847900000000  0.7720958200000000   0.2382653900000000  0.7624498399999999  0.0812035400000000   0.2382653900000000  0.7375501600000001  0.5812035400000000   0.7617346100000000  0.2624498400000000  0.4187964600000000   0.4843431600000000  0.3575589800000000  0.9133831800000000   0.5156568400000000  0.8575589800000000  0.5866168199999999   0.5156568400000000  0.6424410199999999  0.0866168200000000   0.4843431600000000  0.1424410200000000  0.4133831800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     2 0.000 0.000 0.000