# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2265ed6b-18ad-4762-869a-8d568f466c9f/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 Na3GeTe3 / P2_1/c (14) / materials id 16930](https://mdr.nims.go.jp/datasets/23784fba-0a3e-445a-91fe-36ed37c17c8a)

## 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>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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 Te   1.0     8.8535441200000005    0.0000000000000000   -0.0361608800000000     0.0000000000000000   12.7025253800000009    0.0000000000000000    -4.5050908999999999    0.0000000000000000    7.6687557100000001 Na Ge Te  12   4  12Direct   0.9963451300000000  0.6512950800000000  0.4853844200000000   0.0036548700000000  0.1512950800000000  0.0146155800000000   0.0036548700000000  0.3487049200000000  0.5146155800000001   0.9963451300000000  0.8487049200000000  0.9853844200000000   0.2236365700000000  0.0576187100000000  0.5300042899999999   0.7763634300000000  0.5576187100000001  0.9699957100000000   0.7763634300000000  0.9423812900000000  0.4699957100000000   0.2236365700000000  0.4423812900000000  0.0300042900000000   0.4659739600000000  0.7712778700000000  0.7153803700000000   0.5340260400000000  0.2712778700000000  0.7846196300000000   0.5340260400000000  0.2287221300000000  0.2846196300000000   0.4659739600000000  0.7287221300000000  0.2153803700000000   0.3481072800000000  0.0103311100000000  0.9674008900000000   0.6518927200000000  0.5103311100000000  0.5325991100000000   0.6518927200000000  0.9896688900000000  0.0325991100000000   0.3481072800000000  0.4896688900000000  0.4674008900000000   0.2452331100000000  0.2003183300000000  0.8606442599999999   0.7547668900000000  0.7003183300000000  0.6393557400000001   0.7547668900000000  0.7996816700000000  0.1393557400000000   0.2452331100000000  0.2996816700000000  0.3606442600000000   0.3554230800000000  0.9761056500000000  0.2572423800000000   0.6445769200000000  0.4761056500000000  0.2427576200000000   0.6445769200000000  0.0238943500000000  0.7427576200000000   0.3554230800000000  0.5238943500000000  0.7572423800000000   0.1569374400000000  0.8693580800000000  0.7391134400000000   0.8430625600000000  0.3693580800000000  0.7608865600000000   0.8430625600000000  0.1306419200000000  0.2608865600000000   0.1569374400000000  0.6306419200000000  0.2391134400000000vasp-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