# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0a21b9ef-dcc1-4637-b0c0-4cb4417d311d/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(HO)6 / R-3 (148) / materials id 510002](https://mdr.nims.go.jp/datasets/d8c12129-c74d-4b77-8960-e93c7daded7d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   6</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  18</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  18</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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 Sn K O H   1.0     6.7586458800000004    0.0000001900000000    0.0000000000000000    -3.3793231000000001    5.8531589200000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.7353184000000006 Sn K O H   3   6  18  18Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.9680587899999999   0.3333333300000000  0.6666666700000000  0.3652745500000000   0.0000000000000000  0.0000000000000000  0.3013921200000000   0.0000000000000000  0.0000000000000000  0.6986078800000000   0.6666666700000000  0.3333333300000000  0.6347254500000000   0.6666666700000000  0.3333333300000000  0.0319412100000000   0.1008521300000000  0.8138943600000000  0.1023843500000000   0.1861056400000000  0.2869577600000000  0.1023843500000000   0.7130422400000000  0.8991478700000000  0.1023843500000000   0.5658145299999999  0.5194389700000002  0.2309489800000000   0.4805610300000000  0.0463755700000000  0.2309489800000000   0.9536244300000000  0.4341854700000000  0.2309489800000000   0.7675187999999999  0.1472276900000000  0.4357176800000000   0.8527723100000000  0.6202910900000000  0.4357176800000000   0.3797089100000000  0.2324812000000000  0.4357176800000000   0.2324812000000000  0.8527723100000000  0.5642823200000000   0.1472276900000000  0.3797089100000000  0.5642823200000000   0.6202910900000000  0.7675187999999999  0.5642823200000000   0.4341854700000000  0.4805610300000000  0.7690510200000000   0.5194389700000002  0.9536244300000000  0.7690510200000000   0.0463755700000000  0.5658145299999999  0.7690510200000000   0.8991478700000000  0.1861056400000000  0.8976156500000000   0.8138943600000000  0.7130422400000000  0.8976156500000000   0.2869577600000000  0.1008521300000000  0.8976156500000000   0.2454065200000000  0.9178777600000000  0.1455543700000000   0.0821222400000000  0.3275287500000000  0.1455543700000000   0.6724712500000001  0.7545934800000000  0.1455543700000000   0.4212601500000000  0.4154555800000000  0.1877789600000000   0.5845444200000001  0.0058045800000000  0.1877789600000000   0.9941954200000001  0.5787398500000001  0.1877789600000000   0.9120731900000000  0.2512110900000000  0.4788877000000000   0.7487889100000000  0.6608620900000000  0.4788877000000000   0.3391379100000000  0.0879268100000000  0.4788877000000000   0.0879268100000000  0.7487889100000000  0.5211123000000000   0.2512110900000000  0.3391379100000000  0.5211123000000000   0.6608620900000000  0.9120731900000000  0.5211123000000000   0.5787398500000001  0.5845444200000001  0.8122210400000001   0.4154555800000000  0.9941954200000001  0.8122210400000001   0.0058045800000000  0.4212601500000000  0.8122210400000001   0.7545934800000000  0.0821222400000000  0.8544456300000001   0.9178777600000000  0.6724712500000001  0.8544456300000001   0.3275287500000000  0.2454065200000000  0.8544456300000001vasp-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     3     3     2 0.000 0.000 0.000