# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/96fc3a00-2c4a-4e12-818e-090d11bebd45/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 RbP4N7 / Pnma (62) / materials id 505496](https://mdr.nims.go.jp/datasets/92833fda-8808-4c9c-b696-d9f4572fbc6e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  48</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  84</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 Rb P N   1.0     9.9178389599999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.3801789200000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.6933913100000000 Rb P N   4  16  28Direct   0.3526662100000000  0.2500000000000000  0.7721256200000000   0.1473337900000000  0.7500000000000000  0.2721256200000000   0.6473337900000000  0.7500000000000000  0.2278743800000000   0.8526662100000000  0.2500000000000000  0.7278743800000000   0.0891259300000000  0.1301586900000000  0.2849943200000000   0.4108740700000000  0.8698413100000000  0.7849943200000000   0.9108740700000000  0.6301586900000000  0.7150056800000000   0.5891259300000000  0.3698413100000000  0.2150056800000000   0.9108740700000000  0.8698413100000000  0.7150056800000000   0.5891259300000000  0.1301586900000000  0.2150056800000000   0.0891259300000000  0.3698413100000000  0.2849943200000000   0.4108740700000000  0.6301586900000000  0.7849943200000000   0.3434891700000000  0.9999511000000000  0.2794151900000000   0.1565108300000000  0.0000489000000000  0.7794151900000000   0.6565108300000000  0.4999511000000000  0.7205848100000001   0.8434891700000000  0.5000489000000000  0.2205848100000000   0.6565108300000000  0.0000489000000000  0.7205848100000001   0.8434891700000000  0.9999511000000000  0.2205848100000000   0.3434891700000000  0.5000489000000000  0.2794151900000000   0.1565108300000000  0.4999511000000000  0.7794151900000000   0.1291750600000000  0.2500000000000000  0.2017493800000000   0.3708249400000000  0.7500000000000000  0.7017493800000000   0.8708249400000000  0.7500000000000000  0.7982506200000000   0.6291750600000000  0.2500000000000000  0.2982506200000000   0.1142970400000000  0.1064635600000000  0.6164650400000000   0.3857029600000000  0.8935364400000000  0.1164650400000000   0.8857029600000000  0.6064635600000000  0.3835349600000000   0.6142970400000001  0.3935364400000000  0.8835349600000000   0.8857029600000000  0.8935364400000000  0.3835349600000000   0.6142970400000001  0.1064635600000000  0.8835349600000000   0.1142970400000000  0.3935364400000000  0.6164650400000000   0.3857029600000000  0.6064635600000000  0.1164650400000000   0.4404711600000000  0.1002516700000000  0.3226963400000000   0.0595288400000000  0.8997483300000000  0.8226963400000000   0.5595288400000000  0.6002516700000000  0.6773036600000000   0.9404711600000000  0.3997483300000000  0.1773036600000000   0.5595288400000000  0.8997483300000000  0.6773036600000000   0.9404711600000000  0.1002516700000000  0.1773036600000000   0.4404711600000000  0.3997483300000000  0.3226963400000000   0.0595288400000000  0.6002516700000000  0.8226963400000000   0.2010193300000000  0.0442364600000000  0.1140502000000000   0.2989806700000000  0.9557635400000000  0.6140502000000000   0.7989806699999999  0.5442364600000000  0.8859498000000000   0.7010193300000001  0.4557635400000000  0.3859498000000000   0.7989806699999999  0.9557635400000000  0.8859498000000000   0.7010193300000001  0.0442364600000000  0.3859498000000000   0.2010193300000000  0.4557635400000000  0.1140502000000000   0.2989806700000000  0.5442364600000000  0.6140502000000000vasp-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