# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e13d5127-3d92-44df-b074-f29bf4ed7e87/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 Na5GeAs3 / P2_1/c (14) / materials id 16861](https://mdr.nims.go.jp/datasets/a9233f2e-6597-42c2-9c2a-5e54e236b8a2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 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>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  48</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 Ge As   1.0     8.2851387200000008    0.0000000000000000    0.0065014100000000     0.0000000000000000    7.4766210299999996    0.0000000000000000    -8.2691086800000004    0.0000000000000000   13.3363746499999998 Na Ge As  20   4  12Direct   0.9197833300000000  0.5037120400000000  0.7422752200000000   0.0802166700000000  0.0037120400000000  0.7577247800000000   0.0802166700000000  0.4962879600000000  0.2577247800000000   0.9197833300000000  0.9962879600000000  0.2422752200000000   0.5848218400000000  0.9639384000000000  0.9142619400000001   0.4151781600000000  0.4639384000000000  0.5857380599999999   0.4151781600000000  0.0360616000000000  0.0857380600000000   0.5848218400000000  0.5360616000000000  0.4142619400000000   0.7389739300000000  0.4818340200000000  0.9126749000000000   0.2610260700000000  0.9818340200000000  0.5873250999999999   0.2610260700000000  0.5181659800000000  0.0873251000000000   0.7389739300000000  0.0181659800000000  0.4126749000000000   0.0039430600000000  0.3363155400000000  0.5804738199999999   0.9960569400000000  0.8363155400000000  0.9195261800000000   0.9960569400000000  0.6636844600000000  0.4195261800000000   0.0039430600000000  0.1636844600000000  0.0804738200000000   0.6858315100000000  0.1469427400000000  0.7580025900000000   0.3141684900000000  0.6469427400000001  0.7419974100000000   0.3141684900000000  0.8530572600000000  0.2419974100000000   0.6858315100000000  0.3530572600000000  0.2580025900000000   0.3426773100000000  0.1439873700000000  0.4120522600000000   0.6573226900000000  0.6439873700000001  0.0879477400000000   0.6573226900000000  0.8560126299999999  0.5879477399999999   0.3426773100000000  0.3560126300000000  0.9120522600000001   0.0730391300000000  0.2343051600000000  0.9178628700000000   0.9269608700000000  0.7343051600000000  0.5821371300000000   0.9269608700000000  0.7656948400000000  0.0821371300000000   0.0730391300000000  0.2656948400000000  0.4178628700000000   0.3599680000000000  0.2586175500000000  0.7687788100000000   0.6400319999999999  0.7586175500000000  0.7312211900000001   0.6400319999999999  0.7413824500000000  0.2312211900000000   0.3599680000000000  0.2413824500000000  0.2687788100000000   0.6601565899999999  0.1908320700000000  0.5671168400000000   0.3398434100000000  0.6908320700000000  0.9328831600000000   0.3398434100000000  0.8091679300000000  0.4328831600000000   0.6601565899999999  0.3091679300000000  0.0671168400000000vasp-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     1 0.000 0.000 0.000