# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a3593d7f-a27b-4686-81c0-7253e0ac3481/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 CaMg2(SO4)3 / P6_3/m (176) / materials id 554094](https://mdr.nims.go.jp/datasets/a71e4e1a-fefa-4d87-821c-bfc5824bed98)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  12</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  48</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 = 525.107700     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 Ca Mg S O   1.0     8.3830224500000003   -0.0000000100000000    0.0000000000000000    -4.1915112099999998    7.2599104199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3517893399999998 Ca Mg S O   2   4   6  24Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.0478091800000000   0.3333333300000000  0.6666666700000000  0.9521908200000000   0.3333333300000000  0.6666666700000000  0.5478091800000000   0.6666666700000000  0.3333333300000000  0.4521908200000000   0.0327691200000000  0.3623218800000000  0.2500000000000000   0.6704472400000000  0.0327691200000000  0.7500000000000000   0.6376781200000000  0.6704472400000000  0.2500000000000000   0.3623218800000000  0.3295527600000000  0.7500000000000000   0.9672308800000000  0.6376781200000000  0.7500000000000000   0.3295527600000000  0.9672308800000000  0.2500000000000000   0.8714564400000000  0.3922274200000000  0.2500000000000000   0.1602802200000000  0.1987246100000000  0.7500000000000000   0.4406074200000000  0.2983550700000000  0.9158580000000001   0.1987246100000000  0.0384443900000000  0.2500000000000000   0.6077725800000000  0.4792290200000000  0.2500000000000000   0.5207709800000000  0.1285435600000000  0.2500000000000000   0.8577476300000000  0.5593925799999999  0.9158580000000001   0.1422523700000000  0.4406074200000000  0.4158580000000000   0.2983550700000000  0.8577476300000000  0.4158580000000000   0.1285435600000000  0.6077725800000000  0.7500000000000000   0.0384443900000000  0.8397197800000000  0.7500000000000000   0.9615556100000000  0.1602802200000000  0.2500000000000000   0.8012753900000000  0.9615556100000000  0.7500000000000000   0.2983550700000000  0.8577476300000000  0.0841420000000000   0.1422523700000000  0.4406074200000000  0.0841420000000000   0.4792290200000000  0.8714564400000000  0.7500000000000000   0.7016449300000001  0.1422523700000000  0.9158580000000001   0.4406074200000000  0.2983550700000000  0.5841419999999999   0.3922274200000000  0.5207709800000000  0.7500000000000000   0.8577476300000000  0.5593925799999999  0.5841419999999999   0.7016449300000001  0.1422523700000000  0.5841419999999999   0.8397197800000000  0.8012753900000000  0.2500000000000000   0.5593925799999999  0.7016449300000001  0.4158580000000000   0.5593925799999999  0.7016449300000001  0.0841420000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     3     3     3 0.000 0.000 0.000