# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2f49aae9-7785-4bc9-b725-467f190d8303/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 K2Si3SnO9 / R3 (146) / materials id 556797](https://mdr.nims.go.jp/datasets/dde466c3-6368-4688-b020-8168ee3970b8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   6</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  54</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Si Sn O   1.0    10.2249827700000004    0.0000000000000000    0.0000000000000000    -5.1124913899999997    8.8550948100000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.8429991000000001 K Si Sn O  12  18   6  54Direct   0.2227285000000000  0.2297598300000000  0.0025374400000000   0.3333333300000000  0.6666666700000000  0.1684920700000000   0.0070313400000000  0.7772715000000000  0.0025374400000000   0.7702401700000000  0.9929686599999999  0.0025374400000000   0.8893951600000000  0.5630931699999999  0.3358707700000000   0.0000000000000000  0.0000000000000000  0.5018254000000000   0.6736980000000000  0.1106048400000000  0.3358707700000000   0.4369068300000000  0.3263020000000000  0.3358707700000000   0.5560618300000000  0.8964265000000000  0.6692041000000000   0.6666666700000000  0.3333333300000000  0.8351587300000000   0.3403646700000000  0.4439381700000000  0.6692041000000000   0.1035735000000000  0.6596353300000000  0.6692041000000000   0.6514378000000001  0.7747724100000000  0.3290704300000000   0.1233346100000000  0.3485622000000000  0.3290704300000000   0.9415081199999999  0.2649829200000000  0.1633326900000000   0.7350170800000000  0.6765251999999999  0.1633326900000000   0.2252275900000000  0.8766653900000000  0.3290704300000000   0.3234748000000000  0.0584918800000000  0.1633326900000000   0.3181044700000000  0.1081057500000000  0.6624037700000001   0.7900012800000000  0.6818955300000000  0.6624037700000001   0.6081747900000001  0.5983162600000000  0.4966660200000000   0.4016837400000000  0.0098585300000000  0.4966660200000000   0.8918942500000000  0.2099987200000000  0.6624037700000001   0.9901414700000000  0.3918252100000000  0.4966660200000000   0.9847711400000000  0.4414390800000000  0.9957371000000000   0.4566679400000000  0.0152288600000000  0.9957371000000000   0.2748414600000000  0.9316495900000000  0.8299993600000000   0.0683504100000000  0.3431918600000000  0.8299993600000000   0.5585609200000000  0.5433320600000000  0.9957371000000000   0.6568081400000000  0.7251585400000000  0.8299993600000000   0.3333333300000000  0.6666666700000000  0.9222396000000000   0.3333333300000000  0.6666666700000000  0.4408724100000000   0.0000000000000000  0.0000000000000000  0.2555729300000000   0.0000000000000000  0.0000000000000000  0.7742057400000000   0.6666666700000000  0.3333333300000000  0.5889062600000000   0.6666666700000000  0.3333333300000000  0.1075390800000000   0.1561978900000000  0.5288822200000001  0.5240145100000000   0.2876547900000000  0.4845391300000000  0.3591483200000000   0.5235558800000000  0.7650221600000000  0.8426518000000001   0.4055834800000000  0.5527540600000000  0.0054104300000000   0.0914642900000000  0.3796837900000000  0.2240831900000000   0.1968843300000000  0.7123452100000001  0.3591483200000000   0.3726843500000000  0.8438021099999999  0.5240145100000000   0.2414662900000000  0.4764441200000000  0.8426518000000001   0.2349778400000000  0.7585337100000000  0.8426518000000001   0.4711177800000000  0.6273156500000000  0.5240145100000000   0.3189421800000000  0.0129224600000000  0.0561164600000000   0.4472459400000000  0.8528294500000000  0.0054104300000000   0.5154608700000001  0.8031156699999999  0.3591483200000000   0.6939802900000001  0.6810578199999999  0.0561164600000000   0.1471705500000000  0.5944165200000000  0.0054104300000000   0.6203162099999999  0.7117805200000000  0.2240831900000000   0.2882194800000000  0.9085357100000000  0.2240831900000000   0.9870775400000000  0.3060197100000000  0.0561164600000000   0.8228645600000000  0.8622155600000000  0.8573478400000000   0.9543214600000000  0.8178724700000000  0.6924816600000000   0.1902225500000000  0.0983555000000000  0.1759851300000000   0.0722501500000000  0.8860874000000000  0.3387437600000000   0.7581309600000000  0.7130171199999999  0.5574165300000000   0.8635510000000000  0.0456785400000000  0.6924816600000000   0.0393510200000000  0.1771354400000000  0.8573478400000000   0.9081329499999999  0.8097774500000000  0.1759851300000000   0.9016445000000000  0.0918670500000000  0.1759851300000000   0.1377844400000000  0.9606489800000000  0.8573478400000000   0.9856088400000000  0.3462558000000000  0.3894497900000000   0.1139126000000000  0.1861627800000000  0.3387437600000000   0.1821275300000000  0.1364490000000000  0.6924816600000000   0.3606469500000000  0.0143911600000000  0.3894497900000000   0.8138372200000000  0.9277498500000000  0.3387437600000000   0.2869828800000000  0.0451138500000000  0.5574165300000000   0.9548861500000000  0.2418690400000000  0.5574165300000000   0.6537442000000000  0.6393530500000000  0.3894497900000000   0.4895312200000000  0.1955488900000000  0.1906811800000000   0.6209881200000000  0.1512058000000000  0.0258149900000000   0.8568892100000001  0.4316888300000000  0.5093184700000000   0.7389168100000000  0.2194207300000000  0.6720771000000000   0.4247976300000000  0.0463504500000000  0.8907498600000000   0.5302176599999999  0.3790118800000000  0.0258149900000000   0.7060176899999999  0.5104687800000001  0.1906811800000000   0.5747996200000001  0.1431107900000000  0.5093184700000000   0.5683111700000000  0.4252003800000000  0.5093184700000000   0.8044511100000000  0.2939823100000000  0.1906811800000000   0.6522755099999999  0.6795891300000000  0.7227831300000001   0.7805792700000000  0.5194961100000000  0.6720771000000000   0.8487941999999999  0.4697823400000000  0.0258149900000000   0.0273136200000000  0.3477244900000000  0.7227831300000001   0.4805038900000000  0.2610831900000000  0.6720771000000000   0.9536495500000000  0.3784471800000000  0.8907498600000000   0.6215528200000000  0.5752023700000000  0.8907498600000000   0.3204108700000000  0.9726863800000000  0.7227831300000001vasp-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     2     2     1 0.000 0.000 0.000