# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/766cfddd-5366-48ca-89f6-17a10c9be2be/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 PH6NO2 / Cmme (67) / materials id 760489](https://mdr.nims.go.jp/datasets/60c6c15c-7adc-4b04-8748-82d5e0cd17d9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     3 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>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  16</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 = 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 N O   1.0     7.3771608400000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.5320358400000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.9334302800000001 P H N O   4  24   4   8Direct   0.0000000000000000  0.2500000000000000  0.0403676100000000   0.0000000000000000  0.7500000000000000  0.9596323900000000   0.5000000000000000  0.7500000000000000  0.0403676100000000   0.5000000000000000  0.2500000000000000  0.9596323900000000   0.6663508100000000  0.4470820000000000  0.3481502300000000   0.6663508100000000  0.5529180000000000  0.6518497700000000   0.8336491900000000  0.5529180000000000  0.3481502300000000   0.8336491900000000  0.4470820000000000  0.6518497700000000   0.8483724100000000  0.2500000000000000  0.2657988600000000   0.8483724100000000  0.7500000000000000  0.7342011399999999   0.1516275900000000  0.2500000000000000  0.2657988600000000   0.1516275900000000  0.7500000000000000  0.7342011399999999   0.1663508100000000  0.5529180000000000  0.3481502300000000   0.1663508100000000  0.4470820000000000  0.6518497700000000   0.3336491900000000  0.5529180000000000  0.6518497700000000   0.3336491900000000  0.4470820000000000  0.3481502300000000   0.1663508100000000  0.9470820000000000  0.3481502300000000   0.1663508100000000  0.0529180000000000  0.6518497700000000   0.3336491900000000  0.0529180000000000  0.3481502300000000   0.3336491900000000  0.9470820000000000  0.6518497700000000   0.3483724100000000  0.7500000000000000  0.2657988600000000   0.3483724100000000  0.2500000000000000  0.7342011399999999   0.6516275899999999  0.7500000000000000  0.2657988600000000   0.6516275899999999  0.2500000000000000  0.7342011399999999   0.6663508100000000  0.0529180000000000  0.3481502300000000   0.6663508100000000  0.9470820000000000  0.6518497700000000   0.8336491900000000  0.0529180000000000  0.6518497700000000   0.8336491900000000  0.9470820000000000  0.3481502300000000   0.7500000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.1363462200000000  0.8440651400000000   0.0000000000000000  0.8636537800000000  0.1559348600000000   0.0000000000000000  0.3636537800000000  0.8440651400000000   0.0000000000000000  0.6363462200000001  0.1559348600000000   0.5000000000000000  0.6363462200000001  0.8440651400000000   0.5000000000000000  0.3636537800000000  0.1559348600000000   0.5000000000000000  0.8636537800000000  0.8440651400000000   0.5000000000000000  0.1363462200000000  0.1559348600000000vasp-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     3     2     5 0.000 0.000 0.000