# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4401783e-3e71-4a90-b18c-a838dd6a6fc7/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 NiP2 / C2/c (15) / materials id 486](https://mdr.nims.go.jp/datasets/90a1a82d-ab5f-493f-8272-9759ede1cff8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</c><c>Ni</c><c>     58.69000000</c><c>     16.00000000</c><c>  PAW_PBE Ni_pv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 478.381800     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 = 478.381800     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 P Ni   1.0     6.2998697400000001    0.0000000000000000   -0.0454607300000000     0.0000000000000000    5.5658679500000003    0.0000000000000000    -2.7278739999999999    0.0000000000000000    4.8614609700000004 P Ni   8   4Direct   0.2014408200000000  0.6132129100000000  0.3355292300000000   0.2985591800000000  0.1132129100000000  0.1644707700000000   0.2014408200000000  0.3867870900000000  0.8355292300000000   0.2985591800000000  0.8867870900000000  0.6644707700000000   0.7014408200000000  0.1132129100000000  0.3355292300000000   0.7985591800000000  0.6132129100000000  0.1644707700000000   0.7014408200000000  0.8867870900000000  0.8355292300000000   0.7985591800000000  0.3867870900000000  0.6644707700000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 478.381800     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     4     4     4 0.000 0.000 0.000