# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b9d54066-348b-4564-b873-e0591a4730d3/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 NaGe / P2_1/c (14) / materials id 29657](https://mdr.nims.go.jp/datasets/ccc11d09-7f15-43a2-b724-9248d7f0ecff)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  64</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 Ge   1.0    11.8225850999999995    0.0000000000000000   -0.1186124700000000     0.0000000000000000    6.3931375900000003    0.0000000000000000    -5.0621695999999998    0.0000000000000000   10.3030371800000005 Na Ge  16  16Direct   0.8612325700000000  0.1466562700000000  0.9539608600000000   0.1387674300000000  0.6466562700000000  0.5460391400000000   0.1387674300000000  0.8533437300000000  0.0460391400000000   0.8612325700000000  0.3533437300000000  0.4539608600000000   0.5967802099999999  0.1971244100000000  0.1140671600000000   0.4032197900000000  0.6971244100000000  0.3859328400000000   0.4032197900000000  0.8028755900000000  0.8859328399999999   0.5967802099999999  0.3028755900000000  0.6140671600000001   0.6140325600000001  0.8185021200000000  0.7364049400000000   0.3859674400000000  0.3185021200000000  0.7635950600000000   0.3859674400000000  0.1814978800000000  0.2635950600000000   0.6140325600000001  0.6814978800000000  0.2364049400000000   0.9074821400000000  0.9536353200000000  0.2619935900000000   0.0925178600000000  0.4536353200000000  0.2380064100000000   0.0925178600000000  0.0463646800000000  0.7380064100000000   0.9074821400000000  0.5463646799999999  0.7619935900000000   0.8712244800000000  0.6626246200000000  0.9981745800000000   0.1287755200000000  0.1626246200000000  0.5018254200000001   0.1287755200000000  0.3373753800000000  0.0018254200000000   0.8712244800000000  0.8373753800000000  0.4981745800000000   0.6844072999999999  0.8121828799999999  0.0249768400000000   0.3155927000000000  0.3121828800000000  0.4750231600000000   0.3155927000000000  0.1878171200000000  0.9750231600000000   0.6844072999999999  0.6878171200000001  0.5249768400000000   0.6615697300000001  0.4535064100000000  0.9153179100000000   0.3384302700000000  0.9535064100000000  0.5846820900000000   0.3384302700000000  0.5464935900000000  0.0846820900000000   0.6615697300000001  0.0464935900000000  0.4153179100000000   0.8088835900000000  0.4862360800000000  0.1608118200000000   0.1911164100000000  0.9862360800000000  0.3391881800000000   0.1911164100000000  0.5137639199999999  0.8391881800000001   0.8088835900000000  0.0137639200000000  0.6608118199999999vasp-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     2     3     2 0.000 0.000 0.000