# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bfe8aba9-83f1-4d8a-beb6-2315bc91f833/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 Co(SiP)3 / P2_1 (4) / materials id 29187](https://mdr.nims.go.jp/datasets/1d0c27c7-8c23-440d-9b94-9da966a54b48)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Co</c><c>     58.93300000</c><c>      9.00000000</c><c>  PAW_PBE Co 02Aug2007                  </c></rc>    <rc><c>  48</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</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 = 348.358400     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 = 348.358400     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 Co Si P   1.0     5.8686088200000004    0.0000000000000000   -0.0031299400000000     0.0000000000000000    5.6640129200000002    0.0000000000000000    -0.0305972000000000    0.0000000000000000   12.6674589399999995 Co Si P   4  12  12Direct   0.9947241700000000  0.5361128300000000  0.1209466100000000   0.0052758300000000  0.0361128300000000  0.8790533900000000   0.4822152100000000  0.9669009600000000  0.3873573200000000   0.5177847900000000  0.4669009600000000  0.6126426800000000   0.1737976300000000  0.5285909100000000  0.6797481200000000   0.8262023700000000  0.0285909100000000  0.3202518800000000   0.6278485899999999  0.5652417400000000  0.7749090300000000   0.3721514100000000  0.0652417400000000  0.2250909700000000   0.9241876700000000  0.1711998600000000  0.0452149400000000   0.0758123300000000  0.6711998600000000  0.9547850600000000   0.5267478200000000  0.5997396800000000  0.3283226900000000   0.4732521800000000  0.0997396800000000  0.6716773100000000   0.0641635700000000  0.4951143300000000  0.4260318000000000   0.9358364299999999  0.9951143300000000  0.5739681999999999   0.6398622700000001  0.5867405999999999  0.0721086200000000   0.3601377300000000  0.0867406000000000  0.9278913800000000   0.0249897200000000  0.9071373400000000  0.1735170100000000   0.9750102800000000  0.4071373400000000  0.8264829900000000   0.5629666799999999  0.9868715700000000  0.0738561700000000   0.4370333200000000  0.4868715700000000  0.9261438300000000   0.1273095400000000  0.8923068199999999  0.4269332500000000   0.8726904600000001  0.3923068200000000  0.5730667500000000   0.6559139800000000  0.9596626000000000  0.8210170500000000   0.3440860200000000  0.4596626000000000  0.1789829500000000   0.1323648900000000  0.9241783900000000  0.7228078600000001   0.8676351099999999  0.4241783900000000  0.2771921400000000   0.4173754100000000  0.3333023600000000  0.4511275100000000   0.5826245900000000  0.8333023600000000  0.5488724899999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 348.358400     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     2 0.000 0.000 0.000