# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5b6e4450-3102-4fd7-ac46-953df4bbbb4b/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 PH8IN4 / Cmme (67) / materials id 643158](https://mdr.nims.go.jp/datasets/9d3b1f12-010c-4fc3-b1b8-7a0871b6e858)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  32</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 P H I N   1.0    11.8720134099999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.8621650299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.8219723099999996 P H I N   4  32   4  16Direct   0.0000000000000000  0.2500000000000000  0.4991559100000000   0.5000000000000000  0.2500000000000000  0.5008440900000000   0.5000000000000000  0.7500000000000000  0.4991559100000000   0.0000000000000000  0.7500000000000000  0.5008440900000000   0.6542365200000000  0.3230902800000000  0.2656279100000000   0.0730421300000000  0.4043469000000000  0.2639562500000000   0.9269578700000000  0.0956531000000000  0.2639562500000000   0.3457634800000000  0.1769097200000000  0.2656279100000000   0.8457634800000000  0.1769097200000000  0.7343720899999999   0.4269578700000000  0.0956531000000000  0.7360437500000000   0.5730421299999999  0.4043469000000000  0.7360437500000000   0.1542365200000000  0.3230902800000000  0.7343720899999999   0.8457634800000000  0.3230902800000000  0.7343720899999999   0.4269578700000000  0.4043469000000000  0.7360437500000000   0.5730421299999999  0.0956531000000000  0.7360437500000000   0.1542365200000000  0.1769097200000000  0.7343720899999999   0.6542365200000000  0.1769097200000000  0.2656279100000000   0.0730421300000000  0.0956531000000000  0.2639562500000000   0.9269578700000000  0.4043469000000000  0.2639562500000000   0.3457634800000000  0.3230902800000000  0.2656279100000000   0.1542365200000000  0.8230902800000000  0.2656279100000000   0.5730421299999999  0.9043469000000000  0.2639562500000000   0.4269578700000000  0.5956531000000000  0.2639562500000000   0.8457634800000000  0.6769097200000000  0.2656279100000000   0.3457634800000000  0.6769097200000000  0.7343720899999999   0.9269578700000000  0.5956531000000000  0.7360437500000000   0.0730421300000000  0.9043469000000000  0.7360437500000000   0.6542365200000000  0.8230902800000000  0.7343720899999999   0.3457634800000000  0.8230902800000000  0.7343720899999999   0.9269578700000000  0.9043469000000000  0.7360437500000000   0.0730421300000000  0.5956531000000000  0.7360437500000000   0.6542365200000000  0.6769097200000000  0.7343720899999999   0.1542365200000000  0.6769097200000000  0.2656279100000000   0.5730421299999999  0.5956531000000000  0.2639562500000000   0.4269578700000000  0.9043469000000000  0.2639562500000000   0.8457634800000000  0.8230902800000000  0.2656279100000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.1280248100000000  0.6544058600000000   0.8781157700000000  0.2500000000000000  0.6527045000000000   0.1218842300000000  0.2500000000000000  0.6527045000000000   0.5000000000000000  0.3719751900000000  0.6544058600000000   0.0000000000000000  0.3719751900000000  0.3455941400000000   0.6218842300000000  0.2500000000000000  0.3472955000000000   0.3781157700000000  0.2500000000000000  0.3472955000000000   0.0000000000000000  0.1280248100000000  0.3455941400000000   0.0000000000000000  0.6280248100000000  0.6544058600000000   0.3781157700000000  0.7500000000000000  0.6527045000000000   0.6218842300000000  0.7500000000000000  0.6527045000000000   0.0000000000000000  0.8719751900000000  0.6544058600000000   0.5000000000000000  0.8719751900000000  0.3455941400000000   0.1218842300000000  0.7500000000000000  0.3472955000000000   0.8781157700000000  0.7500000000000000  0.3472955000000000   0.5000000000000000  0.6280248100000000  0.3455941400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     4 0.000 0.000 0.000