# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b01e9325-85c1-4c64-84d1-9cb483f25e0d/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 Na3GeSe3 / P2_1/c (14) / materials id 18411](https://mdr.nims.go.jp/datasets/d7fa2473-03b2-424c-9a79-ec8b19f82113)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Na Ge Se   1.0     8.3754429399999992    0.0000000000000000   -0.0368067600000000     0.0000000000000000   11.8013312500000005    0.0000000000000000    -4.0514536300000001    0.0000000000000000    7.1204845399999996 Na Ge Se  12   4  12Direct   0.5342374600000002  0.7242579600000000  0.2930316900000000   0.4657625400000000  0.2242579600000000  0.2069683100000000   0.4657625400000000  0.2757420400000000  0.7069683099999999   0.5342374600000002  0.7757420400000000  0.7930316900000001   0.7718936400000000  0.4387893000000000  0.4816995300000000   0.2281063600000000  0.9387893000000000  0.0183004700000000   0.2281063600000000  0.5612107000000000  0.5183004700000000   0.7718936400000000  0.0612107000000000  0.9816995300000000   0.0012331700000000  0.8389814700000000  0.5179139900000000   0.9987668300000000  0.3389814700000000  0.9820860100000000   0.9987668300000000  0.1610185300000000  0.4820860100000000   0.0012331700000000  0.6610185300000000  0.0179139900000000   0.6587284300000000  0.0095073300000000  0.5350107600000000   0.3412715700000000  0.5095073299999999  0.9649892400000000   0.3412715700000000  0.9904926700000000  0.4649892400000000   0.6587284300000000  0.4904926700000000  0.0350107600000000   0.8397021900000000  0.6237681900000001  0.2697738600000000   0.1602978100000000  0.1237681900000000  0.2302261400000000   0.1602978100000000  0.3762318100000000  0.7302261400000001   0.8397021900000000  0.8762318099999999  0.7697738600000000   0.6588863800000000  0.5297045700000000  0.7532560300000000   0.3411136200000000  0.0297045700000000  0.7467439700000000   0.3411136200000000  0.4702954300000000  0.2467439700000000   0.6588863800000000  0.9702954300000000  0.2532560300000000   0.7515794200000000  0.3019745700000000  0.1351376100000000   0.2484205800000000  0.8019745700000001  0.3648623900000000   0.2484205800000000  0.6980254299999999  0.8648623900000000   0.7515794200000000  0.1980254300000000  0.6351376100000000vasp-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     2     3 0.000 0.000 0.000