# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/33aa31ff-6557-4275-8153-537d7e1ff401/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 K2B2S7 / C2/c (15) / materials id 4351](https://mdr.nims.go.jp/datasets/12dbed93-7f6f-4931-a02a-7ccf19bbd4d3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  56</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 B S K   1.0    14.7614554699999996    0.0000000000000000    0.1555914500000000     0.0000000000000000    6.8492394499999998    0.0000000000000000    -6.4561762800000002    0.0000000000000000    9.7714894599999997 B S K   8  28   8Direct   0.8831596300000000  0.2746549000000000  0.1493129700000000   0.1168403700000000  0.2746549000000000  0.3506870300000000   0.1168403700000000  0.7253451000000000  0.8506870300000000   0.8831596300000000  0.7253451000000000  0.6493129700000000   0.3831596300000000  0.7746549000000000  0.1493129700000000   0.6168403700000000  0.7746549000000000  0.3506870300000000   0.6168403700000000  0.2253451000000000  0.8506870300000000   0.3831596300000000  0.2253451000000000  0.6493129700000000   0.0000000000000000  0.4543582600000000  0.2500000000000000   0.9222934600000000  0.9792567400000000  0.7303453600000001   0.0777065400000000  0.9792567400000000  0.7696546399999999   0.0777065400000000  0.0207432600000000  0.2696546400000000   0.8647733800000000  0.7041107099999999  0.4760576600000000   0.0000000000000000  0.5456417400000000  0.7500000000000000   0.6352266200000001  0.2041107100000000  0.0239423400000000   0.1352266200000000  0.2958892900000000  0.5239423400000001   0.3647733800000000  0.7958892900000000  0.9760576600000000   0.2682865400000000  0.1247761400000000  0.6602180000000000   0.7682865400000000  0.3752238600000000  0.1602180000000000   0.7317134599999999  0.8752238600000000  0.3397820000000000   0.2317134600000000  0.6247761400000000  0.8397820000000000   0.9222934600000000  0.0207432600000000  0.2303453600000000   0.5000000000000000  0.9543582600000000  0.2500000000000000   0.4222934600000000  0.4792567400000000  0.7303453600000001   0.5777065400000000  0.4792567400000000  0.7696546399999999   0.5777065400000000  0.5207432599999999  0.2696546400000000   0.3647733800000000  0.2041107100000000  0.4760576600000000   0.5000000000000000  0.0456417400000000  0.7500000000000000   0.1352266200000000  0.7041107099999999  0.0239423400000000   0.6352266200000001  0.7958892900000000  0.5239423400000001   0.8647733800000000  0.2958892900000000  0.9760576600000000   0.7682865400000000  0.6247761400000000  0.6602180000000000   0.2682865400000000  0.8752238600000000  0.1602180000000000   0.2317134600000000  0.3752238600000000  0.3397820000000000   0.7317134599999999  0.1247761400000000  0.8397820000000000   0.4222934600000000  0.5207432599999999  0.2303453600000000   0.6023853100000001  0.7312294600000000  0.0222778700000000   0.1023853100000000  0.7687705400000000  0.5222778699999999   0.3976146900000000  0.2687705400000000  0.9777221300000000   0.8976146900000000  0.2312294600000000  0.4777221300000000   0.1023853100000000  0.2312294600000000  0.0222778700000000   0.6023853100000001  0.2687705400000000  0.5222778699999999   0.8976146900000000  0.7687705400000000  0.9777221300000000   0.3976146900000000  0.7312294600000000  0.4777221300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     3     2 0.000 0.000 0.000