# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7509605c-5b78-437c-906b-9011f258b158/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 K2Sm2As2Se9 / Pnma (62) / materials id 571473](https://mdr.nims.go.jp/datasets/23150dd0-0958-4166-8b3c-476b615d2a9b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  72</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 = 375.246300     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 Sm As Se   1.0    17.2309712899999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.3706009600000009    0.0000000000000000     0.0000000000000000    0.0000000000000000   22.3958433399999990 K Sm As Se  16  16  16  72Direct   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.9105362800000000  0.0004559800000000  0.2213189000000000   0.5894637200000000  0.9995440200000000  0.7213189000000000   0.5894637200000000  0.5004559800000000  0.7213189000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0894637200000000  0.5004559800000000  0.7786811000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0894637200000000  0.9995440200000000 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0.7500000000000000  0.5101488800000000   0.5676742600000000  0.7500000000000000  0.2852102500000000   0.4708009800000000  0.9618269600000000  0.1425769100000000   0.1464055800000000  0.2500000000000000  0.9734972200000001   0.7754003200000000  0.0132624000000000  0.4324447900000000   0.6853109100000000  0.0186367300000000  0.1890359200000000   0.6261756700000001  0.7500000000000000  0.0539914100000000   0.3434345700000000  0.2500000000000000  0.4898511200000000   0.1703411100000000  0.2500000000000000  0.8678120499999999   0.3296588900000000  0.7500000000000000  0.3678120500000000   0.3146890900000000  0.9813632700000000  0.8109640800000000   0.7245996800000001  0.5132624000000000  0.9324447900000000   0.6853109100000000  0.4813632700000000  0.1890359200000000   0.4708009800000000  0.5381730400000000  0.1425769100000000   0.3734836900000000  0.7500000000000000  0.9409754200000000   0.8434662100000000  0.2500000000000000  0.1176604200000000   0.3738243300000000  0.2500000000000000  0.9460085900000000   0.0573197200000000  0.2500000000000000  0.2098356800000000   0.2245996800000000  0.5132624000000000  0.5675552100000000   0.1853109100000000  0.4813632700000000  0.3109640800000000   0.0873345100000000  0.7500000000000000  0.1063411200000000   0.5291990200000001  0.0381730400000000  0.8574230899999999   0.9126654900000000  0.2500000000000000  0.8936588800000000   0.2245996800000000  0.9867376000000000  0.5675552100000000   0.9708009800000000  0.5381730400000000  0.3574230900000000   0.6703411100000001  0.2500000000000000  0.6321879500000001   0.3434662100000000  0.2500000000000000  0.3823395800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     2     1 0.000 0.000 0.000