# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b0b956c5-edad-49b2-af9b-03046ea6077a/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 Na3SiSe4 / P2_1/c (14) / materials id 28303](https://mdr.nims.go.jp/datasets/2257aff2-fbde-4b71-a2c0-2c7acccf3da3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</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 = 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 Si Se   1.0     7.2762019200000001    0.0000000000000000    0.0127494000000000     0.0000000000000000   16.9961938199999985    0.0000000000000000    -2.1380778299999998    0.0000000000000000   13.4532835300000002 Na Si Se  24   8  32Direct   0.9488169200000000  0.0492750000000000  0.7828145800000000   0.0511830800000000  0.5492750000000000  0.7171854200000001   0.0511830800000000  0.9507250000000000  0.2171854200000000   0.9488169200000000  0.4507250000000000  0.2828145800000000   0.4262609800000000  0.3275774800000000  0.2657025300000000   0.5737390200000000  0.8275774800000000  0.2342974700000000   0.5737390200000000  0.6724225200000000  0.7342974700000000   0.4262609800000000  0.1724225200000000  0.7657025300000000   0.0137945100000000  0.2983916500000000  0.7821197500000000   0.9862054900000000  0.7983916500000000  0.7178802500000000   0.9862054900000000  0.7016083500000000  0.2178802500000000   0.0137945100000000  0.2016083500000000  0.2821197500000000   0.5803874400000000  0.3881744100000000  0.5221075300000000   0.4196125600000000  0.8881744100000000  0.9778924700000000   0.4196125600000000  0.6118255900000000  0.4778924700000000   0.5803874400000000  0.1118255900000000  0.0221075300000000   0.7056909800000000  0.3290308600000000  0.0063271500000000   0.2503015900000000  0.0656521800000000  0.5002259100000002   0.2503015900000000  0.4343478200000000  0.0002259100000000   0.7496984099999999  0.9343478199999999  0.4997740900000000   0.7056909800000000  0.1709691400000000  0.5063271499999999   0.2943090200000000  0.6709691400000000  0.9936728500000001   0.2943090200000000  0.8290308600000000  0.4936728500000000   0.7496984099999999  0.5656521800000001  0.9997740899999999   0.3955447800000000  0.9746399700000000  0.7323899300000001   0.6044552200000000  0.4746399700000000  0.7676100700000000   0.6044552200000000  0.0253600300000000  0.2676100700000000   0.3955447800000000  0.5253600300000000  0.2323899300000000   0.1176819500000000  0.2253551200000000  0.0261441800000000   0.8823180500000000  0.7253551200000000  0.4738558200000000   0.8823180500000000  0.7746448800000000  0.9738558200000000   0.1176819500000000  0.2746448800000000  0.5261441800000000   0.3260810200000000  0.0337402300000000  0.8689378900000000   0.8012884200000000  0.8911705800000000  0.8855520500000000   0.8012884200000000  0.6088294200000000  0.3855520500000000   0.1987115800000000  0.1088294200000000  0.1144479500000000   0.1416406500000000  0.9339173600000000  0.6285728700000000   0.8583593500000000  0.4339173600000000  0.8714271300000000   0.8583593500000000  0.0660826400000000  0.3714271300000000   0.1416406500000000  0.5660826400000001  0.1285728700000000   0.3388125800000000  0.2674069300000000  0.9398291900000000   0.6611874200000001  0.7674069299999999  0.5601708100000000   0.6611874200000001  0.7325930700000001  0.0601708100000000   0.3388125800000000  0.2325930700000000  0.4398291900000000   0.5212665100000000  0.8503654700000001  0.7790024900000000   0.4787334900000000  0.3503654700000000  0.7209975100000000   0.4787334900000000  0.1496345300000000  0.2209975100000000   0.5212665100000000  0.6496345299999999  0.2790024900000000   0.1987115800000000  0.3911705800000000  0.6144479500000000   0.6739189800000001  0.5337402300000000  0.6310621100000000   0.6739189800000001  0.9662597700000000  0.1310621100000000   0.3260810200000000  0.4662597700000000  0.3689378900000000   0.0607164900000000  0.1804317100000000  0.6346278500000000   0.9392835100000000  0.6804317100000000  0.8653721500000000   0.9392835100000000  0.8195682900000000  0.3653721500000000   0.0607164900000000  0.3195682900000000  0.1346278500000000   0.8643941500000000  0.1811328800000000  0.9235692600000001   0.1356058500000000  0.6811328800000001  0.5764307399999999   0.1356058500000000  0.8188671199999999  0.0764307400000000   0.8643941500000000  0.3188671200000000  0.4235692600000000   0.4041933600000000  0.5437091500000000  0.8462664600000001   0.5958066399999999  0.0437091500000000  0.6537335399999999   0.5958066399999999  0.4562908500000000  0.1537335400000000   0.4041933600000000  0.9562908500000000  0.3462664600000000vasp-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     1 0.000 0.000 0.000