# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8dfd7d54-c35b-4599-9b50-38e641f42fdc/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 Na3CuSnSe4 / P2_1/c (14) / materials id 623030](https://mdr.nims.go.jp/datasets/c58b5502-265b-48b9-b3f9-795b96c45cfe)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 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>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </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 = 479.242400     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 Cu Sn Se   1.0     6.8580433200000002    0.0000000000000000   -0.0087544800000000     0.0000000000000000   10.1344286900000000    0.0000000000000000    -6.7648465499999997    0.0000000000000000   12.8567960100000001 Na Cu Sn Se  12   4   4  16Direct   0.2535566700000000  0.1079582200000000  0.4820766300000000   0.1853940800000000  0.6366636800000001  0.6247393400000000   0.7464433300000000  0.6079582200000000  0.0179233700000000   0.8146059200000000  0.3633363200000000  0.3752606600000000   0.6033641100000000  0.1204526500000000  0.1279184900000000   0.6033641100000000  0.3795473500000000  0.6279184900000000   0.2535566700000000  0.3920417800000000  0.9820766300000000   0.3966358900000000  0.6204526500000000  0.3720815100000000   0.1853940800000000  0.8633363199999999  0.1247393400000000   0.8146059200000000  0.1366636800000000  0.8752606600000000   0.3966358900000000  0.8795473500000000  0.8720815100000000   0.7464433300000000  0.8920417800000000  0.5179233700000000   0.3774835600000000  0.3897126600000000  0.7865060400000000   0.6225164400000001  0.8897126600000000  0.7134939600000000   0.6225164400000001  0.6102873400000000  0.2134939600000000   0.3774835600000000  0.1102873400000000  0.2865060400000000   0.1092084200000000  0.1374854700000000  0.6939814700000000   0.1092084200000000  0.3625145300000000  0.1939814700000000   0.8907915800000000  0.6374854700000000  0.8060185300000000   0.8907915800000000  0.8625145300000000  0.3060185300000000   0.8565273700000000  0.8409163400000000  0.9010719000000000   0.7658776200000000  0.0725159300000000  0.3599661000000000   0.7142356599999999  0.0977076700000000  0.6593485400000000   0.3865279600000000  0.3188727700000000  0.3840035400000000   0.7658776200000000  0.4274840700000000  0.8599661000000001   0.1434726300000000  0.3409163400000000  0.5989281000000000   0.2857643400000000  0.9022923300000000  0.3406514600000000   0.2341223800000000  0.9274840700000000  0.6400338999999999   0.6134720400000000  0.6811272300000000  0.6159964600000001   0.2341223800000000  0.5725159300000000  0.1400339000000000   0.7142356599999999  0.4022923300000000  0.1593485400000000   0.2857643400000000  0.5977076700000000  0.8406514600000000   0.8565273700000000  0.6590836600000001  0.4010719000000000   0.6134720400000000  0.8188727700000000  0.1159964600000000   0.1434726300000000  0.1590836600000000  0.0989281000000000   0.3865279600000000  0.1811272300000000  0.8840035400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     2 0.000 0.000 0.000