# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7a616863-027e-4ad2-aaff-1a5c8aa77fdd/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 K2Ga2Sb3 / P2_1/c (14) / materials id 15433](https://mdr.nims.go.jp/datasets/8d3f21ac-6702-4e23-b758-5c607111dd16)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  32</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  48</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 367.498300     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 Ga Sb   1.0    14.7822385900000004    0.0000000000000000    0.0094330200000000     0.0000000000000000    7.1381320700000002    0.0000000000000000    -0.1380216700000000    0.0000000000000000   16.5876048900000015 K Ga Sb  16  16  24Direct   0.1435617400000000  0.0201331400000000  0.9910354099999999   0.8564382600000000  0.5201331400000000  0.5089645900000002   0.8564382600000000  0.9798668600000000  0.0089645900000000   0.1435617400000000  0.4798668600000000  0.4910354100000000   0.6526837999999999  0.4641243000000000  0.0211324200000000   0.3473162000000000  0.9641243000000000  0.4788675800000000   0.3473162000000000  0.5358757000000001  0.9788675800000000   0.6526837999999999  0.0358757000000000  0.5211324200000000   0.9267746900000000  0.4757434200000000  0.1122694000000000   0.0732253100000000  0.9757434200000000  0.3877306000000000   0.0732253100000000  0.5242565800000001  0.8877306000000000   0.9267746900000000  0.0242565800000000  0.6122694000000000   0.4429573400000000  0.0394868600000000  0.8941304100000000   0.5570426600000000  0.5394868600000000  0.6058695900000000   0.5570426600000000  0.9605131400000000  0.1058695900000000   0.4429573400000000  0.4605131400000000  0.3941304100000000   0.6844858300000001  0.7146710400000000  0.8328144399999999   0.3155141700000000  0.2146710400000000  0.6671855600000001   0.3155141700000000  0.2853289600000000  0.1671855600000000   0.6844858300000001  0.7853289600000000  0.3328144400000000   0.0915230800000000  0.2106724700000000  0.7305223300000000   0.9084769200000000  0.7106724700000000  0.7694776700000000   0.9084769200000000  0.7893275300000000  0.2694776700000000   0.0915230800000000  0.2893275300000000  0.2305223300000000   0.8189747400000000  0.2291172300000000  0.8251556700000000   0.1810252600000000  0.7291172299999999  0.6748443300000000   0.1810252600000000  0.7708827700000001  0.1748443300000000   0.8189747400000000  0.2708827700000000  0.3251556700000000   0.5920681700000000  0.2317000100000000  0.7592758200000000   0.4079318300000000  0.7317000100000000  0.7407241800000000   0.4079318300000000  0.7682999900000000  0.2407241800000000   0.5920681700000000  0.2682999900000000  0.2592758200000000   0.9750765500000000  0.0332568100000000  0.8282436500000000   0.0249234500000000  0.5332568100000000  0.6717563500000000   0.0249234500000000  0.9667431900000000  0.1717563500000000   0.9750765500000000  0.4667431900000000  0.3282436500000000   0.8363286900000000  0.5528578500000000  0.9020907900000000   0.1636713100000000  0.0528578500000000  0.5979092100000001   0.1636713100000000  0.4471421500000000  0.0979092100000000   0.8363286900000000  0.9471421500000000  0.4020907900000000   0.6703361500000000  0.0613816600000000  0.8880093000000000   0.3296638500000000  0.5613816600000000  0.6119907000000000   0.3296638500000000  0.9386183400000000  0.1119907000000000   0.6703361500000000  0.4386183400000000  0.3880093000000000   0.7491172900000000  0.1821617100000000  0.1794047400000000   0.2508827100000000  0.6821617099999999  0.3205952600000000   0.2508827100000000  0.8178382900000000  0.8205952599999999   0.7491172900000000  0.3178382900000000  0.6794047400000001   0.5241580800000001  0.5324914700000001  0.8360462300000000   0.4758419200000000  0.0324914700000000  0.6639537700000000   0.4758419200000000  0.4675085300000000  0.1639537700000000   0.5241580800000001  0.9675085300000000  0.3360462300000000   0.7519787800000000  0.7793261300000001  0.1841068700000000   0.2480212200000000  0.2793261300000000  0.3158931300000000   0.2480212200000000  0.2206738700000000  0.8158931300000000   0.7519787800000000  0.7206738699999999  0.6841068699999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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     1     3     1 0.000 0.000 0.000