# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/607a101f-e21a-42c6-aaba-f37190a39b17/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 Na5AuSe12 / P2_1 (4) / materials id 29198](https://mdr.nims.go.jp/datasets/7c2bcb24-011f-4f22-a610-67638984b5a9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  96</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 Se Au   1.0     7.0934454400000000    0.0000000000000000    0.0111778400000000     0.0000000000000000   16.6472019399999986    0.0000000000000000    -2.3547849599999999    0.0000000000000000    7.8654380699999997 Na Se Au  10  24   2Direct   0.2166484600000000  0.6436675100000000  0.3543389700000000   0.7833515400000000  0.1436675100000000  0.6456610300000001   0.2188799900000000  0.0622782200000000  0.0082966100000000   0.7811200100000000  0.5622782200000001  0.9917033900000000   0.7081979400000000  0.9246161200000000  0.4277349600000000   0.2918020600000000  0.4246161200000000  0.5722650400000000   0.3355479300000000  0.2417177400000000  0.2780187700000000   0.6644520700000001  0.7417177400000000  0.7219812299999999   0.1247714800000000  0.8651659700000001  0.1065923400000000   0.8752285200000000  0.3651659700000000  0.8934076600000000   0.0025975800000000  0.2107102300000000  0.4232311100000000   0.0504566000000000  0.4515336100000000  0.2218681900000000   0.6204905600000000  0.2824893100000000  0.0830706900000000   0.3795094400000000  0.7824893100000000  0.9169293100000000   0.9553164600000000  0.0166754600000000  0.2404568100000000   0.0446835400000000  0.5166754600000000  0.7595431900000000   0.5717638700000001  0.0894178100000000  0.8860262400000000   0.9974024200000000  0.7107102300000000  0.5767688900000000   0.7742622000000000  0.5523429799999999  0.5181435300000000   0.4282361300000000  0.5894178100000000  0.1139737600000000   0.3750687400000000  0.2485758400000000  0.8203947200000000   0.6249312600000000  0.7485758400000000  0.1796052800000000   0.2257378000000000  0.0523429800000000  0.4818564700000000   0.3939895300000000  0.8114816600000000  0.4253728000000000   0.8466541800000000  0.3395468700000000  0.4285844000000000   0.1533458200000000  0.8395468699999999  0.5714156000000000   0.6890886400000000  0.9528160900000000  0.9055030200000000   0.3109113600000000  0.4528160900000000  0.0944969800000000   0.0993757800000000  0.2228381100000000  0.9238533200000000   0.9006242200000000  0.7228381100000000  0.0761466800000000   0.4814991700000000  0.0724405400000000  0.3526155100000000   0.5185008300000000  0.5724405400000000  0.6473844900000000   0.6060104700000000  0.3114816600000000  0.5746272000000000   0.9495434000000000  0.9515336100000000  0.7781318100000000   0.7890617200000000  0.1498060300000000  0.1541862200000000   0.2109382800000000  0.6498060299999999  0.8458137800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     1     2 0.000 0.000 0.000