# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/617dce50-d3fd-42b5-ab6c-87ffc4f80467/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 SiP / Cmc2_1 (36) / materials id 2798](https://mdr.nims.go.jp/datasets/508edd3d-15ee-4113-89df-c9894b5be10b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  72</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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 Si P   1.0     3.5100132600000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   20.3570093900000018    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.7669322699999999 Si P  24  24Direct   0.0000000000000000  0.1698163000000000  0.7377906300000000   0.5000000000000000  0.3301837000000000  0.2377906300000000   0.0000000000000000  0.0582741500000000  0.7797367300000000   0.5000000000000000  0.4417258500000000  0.2797367300000000   0.0000000000000000  0.4334747800000000  0.6815688100000000   0.5000000000000000  0.0665252200000000  0.1815688100000000   0.0000000000000000  0.4311091900000000  0.8518041700000000   0.5000000000000000  0.0688908100000000  0.3518041700000000   0.5000000000000000  0.2945243100000000  0.8352912400000000   0.0000000000000000  0.2054756900000000  0.3352912400000000   0.5000000000000000  0.2968018600000000  0.6651066800000001   0.0000000000000000  0.2031981400000000  0.1651066800000000   0.5000000000000000  0.6698162999999999  0.7377906300000000   0.0000000000000000  0.8301837000000000  0.2377906300000000   0.5000000000000000  0.5582741500000000  0.7797367300000000   0.0000000000000000  0.9417258500000000  0.2797367300000000   0.5000000000000000  0.9334747800000001  0.6815688100000000   0.0000000000000000  0.5665252199999999  0.1815688100000000   0.5000000000000000  0.9311091900000000  0.8518041700000000   0.0000000000000000  0.5688908100000001  0.3518041700000000   0.0000000000000000  0.7945243100000000  0.8352912400000000   0.5000000000000000  0.7054756900000000  0.3352912400000000   0.0000000000000000  0.7968018600000000  0.6651066800000001   0.5000000000000000  0.7031981400000000  0.1651066800000000   0.5000000000000000  0.4982658900000000  0.6388589499999999   0.0000000000000000  0.0017341100000000  0.1388589500000000   0.0000000000000000  0.2299313400000000  0.8783628400000000   0.5000000000000000  0.2700686600000000  0.3783628400000000   0.0000000000000000  0.3429931000000000  0.5862034800000000   0.5000000000000000  0.1570069000000000  0.0862034800000000   0.5000000000000000  0.0403659400000000  0.8817775800000001   0.0000000000000000  0.4596340600000000  0.3817775800000000   0.5000000000000000  0.1874148400000000  0.6357076500000001   0.0000000000000000  0.3125851600000000  0.1357076500000000   0.5000000000000000  0.3849583500000000  0.9307512500000000   0.0000000000000000  0.1150416500000000  0.4307512500000000   0.0000000000000000  0.9982658900000000  0.6388589499999999   0.5000000000000000  0.5017341100000000  0.1388589500000000   0.5000000000000000  0.7299313400000000  0.8783628400000000   0.0000000000000000  0.7700686600000000  0.3783628400000000   0.5000000000000000  0.8429930999999999  0.5862034800000000   0.0000000000000000  0.6570069000000001  0.0862034800000000   0.0000000000000000  0.5403659400000000  0.8817775800000001   0.5000000000000000  0.9596340600000000  0.3817775800000000   0.0000000000000000  0.6874148400000000  0.6357076500000001   0.5000000000000000  0.8125851600000000  0.1357076500000000   0.0000000000000000  0.8849583500000000  0.9307512500000000   0.5000000000000000  0.6150416500000000  0.4307512500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     6     1     1 0.000 0.000 0.000