# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e6840533-0f3f-4572-8c26-ae85570c557b/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 La3ScBeS7 / P6_3 (173) / materials id 866696](https://mdr.nims.go.jp/datasets/79d147d6-1f47-45e0-be4c-1f0d0ef784c7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>   4</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  28</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell La Sc Be S   1.0    10.0871937500000008   -0.0000000400000000    0.0000000000000000    -5.0435968300000003    8.7357660599999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9940514699999996 La Sc Be S   6   2   2  14Direct   0.7490435700000000  0.1416105900000000  0.2446125500000000   0.2509564300000000  0.8583894100000000  0.7446125500000000   0.8583894100000000  0.6074330000000000  0.2446125500000000   0.3925670000000000  0.2509564300000000  0.2446125500000000   0.6074330000000000  0.7490435700000000  0.7446125500000000   0.1416105900000000  0.3925670000000000  0.7446125500000000   0.0000000000000000  0.0000000000000000  0.0270686000000000   0.0000000000000000  0.0000000000000000  0.5270686000000000   0.6666666700000000  0.3333333300000000  0.6542871400000000   0.3333333300000000  0.6666666700000000  0.1542871400000000   0.6666666700000000  0.3333333300000000  0.0059590300000000   0.3333333300000000  0.6666666700000000  0.5059590300000000   0.8893238300000000  0.4087175900000000  0.5264720300000000   0.1106761700000000  0.5912824100000000  0.0264720300000000   0.5912824100000000  0.4806062100000000  0.5264720300000000   0.5193937900000001  0.1106761700000000  0.5264720300000000   0.4806062100000000  0.8893238300000000  0.0264720300000000   0.4087175900000000  0.5193937900000001  0.0264720300000000   0.8506064600000001  0.0837646000000000  0.7771707300000000   0.1493935400000000  0.9162354000000000  0.2771707300000000   0.9162354000000000  0.7668418400000000  0.7771707300000000   0.2331581600000000  0.1493935400000000  0.7771707300000000   0.7668418400000000  0.8506064600000001  0.2771707300000000   0.0837646000000000  0.2331581600000000  0.2771707300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     3 0.000 0.000 0.000