# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4a24548f-1be4-48f1-aa90-301920fa5a71/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 K2Sn(H2N)6 / R-3 (148) / materials id 643371](https://mdr.nims.go.jp/datasets/a6f6dc68-4886-469b-a22e-dba9dd384b55)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   3</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  36</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  18</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 K Sn H N   1.0     6.2630760199999997   -0.0000000400000000    0.0000000000000000    -3.1315379600000002    5.4239829600000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.0561795700000012 K Sn H N   6   3  36  18Direct   0.0000000000000000  0.0000000000000000  0.1780622600000000   0.6666666700000000  0.3333333300000000  0.1552710700000000   0.6666666700000000  0.3333333300000000  0.5113956000000000   0.3333333300000000  0.6666666700000000  0.4886044000000000   0.3333333300000000  0.6666666700000000  0.8447289300000000   0.0000000000000000  0.0000000000000000  0.8219377400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.1931004100000000  0.4087082000000000  0.0743948200000000   0.5912918000000000  0.7843921899999999  0.0743948200000000   0.2156078100000000  0.8068995900000000  0.0743948200000000   0.4735662500000000  0.9246251300000000  0.2589385100000000   0.0753748700000000  0.5489411399999999  0.2589385100000000   0.4510588600000000  0.5264337500000000  0.2589385100000000   0.9508141100000000  0.3831131100000000  0.0369105400000000   0.6168868900000000  0.5677010100000000  0.0369105400000000   0.4322989900000000  0.0491858900000000  0.0369105400000000   0.7158525499999999  0.9502202300000000  0.2964228000000000   0.0497797700000000  0.7656323200000000  0.2964228000000000   0.2343676800000000  0.2841474500000000  0.2964228000000000   0.8597670800000000  0.7420415300000001  0.4077281500000000   0.2579584700000000  0.1177255300000000  0.4077281500000000   0.8822744700000000  0.1402329200000000  0.4077281500000000   0.1402329200000000  0.2579584700000000  0.5922718499999999   0.7420415300000001  0.8822744700000000  0.5922718499999999   0.1177255300000000  0.8597670800000000  0.5922718499999999   0.6174807800000000  0.7164464400000000  0.3702438700000000   0.2835535600000000  0.9010343400000000  0.3702438700000000   0.0989656600000000  0.3825192200000000  0.3702438700000000   0.3825192200000000  0.2835535600000000  0.6297561300000001   0.7164464400000000  0.0989656600000000  0.6297561300000001   0.9010343400000000  0.6174807800000000  0.6297561300000001   0.5264337500000000  0.0753748700000000  0.7410614900000000   0.9246251300000000  0.4510588600000000  0.7410614900000000   0.5489411399999999  0.4735662500000000  0.7410614900000000   0.8068995900000000  0.5912918000000000  0.9256051800000000   0.4087082000000000  0.2156078100000000  0.9256051800000000   0.7843921899999999  0.1931004100000000  0.9256051800000000   0.2841474500000000  0.0497797700000000  0.7035772000000000   0.9502202300000000  0.2343676800000000  0.7035772000000000   0.7656323200000000  0.7158525499999999  0.7035772000000000   0.0491858900000000  0.6168868900000000  0.9630894600000000   0.3831131100000000  0.4322989900000000  0.9630894600000000   0.5677010100000000  0.9508141100000000  0.9630894600000000   0.0090977300000000  0.2855361500000000  0.0656574400000000   0.7144638500000000  0.7235615799999999  0.0656574400000000   0.2764384200000000  0.9909022700000000  0.0656574400000000   0.6575689300000001  0.0477971800000000  0.2676758900000000   0.9522028200000000  0.6097717499999999  0.2676758900000000   0.3902282500000000  0.3424310700000000  0.2676758900000000   0.6757644000000000  0.6188694800000001  0.3989907800000000   0.3811305200000000  0.0568949200000000  0.3989907800000000   0.9431050800000000  0.3242356000000000  0.3989907800000000   0.3242356000000000  0.3811305200000000  0.6010092200000000   0.6188694800000001  0.9431050800000000  0.6010092200000000   0.0568949200000000  0.6757644000000000  0.6010092200000000   0.3424310700000000  0.9522028200000000  0.7323241100000000   0.0477971800000000  0.3902282500000000  0.7323241100000000   0.6097717499999999  0.6575689300000001  0.7323241100000000   0.9909022700000000  0.7144638500000000  0.9343425600000000   0.2855361500000000  0.2764384200000000  0.9343425600000000   0.7235615799999999  0.0090977300000000  0.9343425600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     4     4     1 0.000 0.000 0.000