# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3d8e7b09-4479-45df-a8b5-85ddab819e0a/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 RbMgP(H6O5)2 / Pmn2_1 (31) / materials id 604725](https://mdr.nims.go.jp/datasets/d7e216f8-90b7-45a3-95a6-dc0325852313)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   4</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>  40</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 = 525.107700     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 Mg P H O   1.0     6.8262951300000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.0862068400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2452583700000002 Rb Mg P H O   2   2   2  24  20Direct   0.5000000000000000  0.3645448400000000  0.2309761600000000   0.0000000000000000  0.6354551600000000  0.7309761600000000   0.5000000000000000  0.3766726200000000  0.8788030900000000   0.0000000000000000  0.6233273800000000  0.3788030900000000   0.0000000000000000  0.0058879900000000  0.0112584700000000   0.5000000000000000  0.9941120100000000  0.5112584700000000   0.7036857200000000  0.2011069100000000  0.6881382400000000   0.7963142800000000  0.7988930900000000  0.1881382400000000   0.7525209200000000  0.6331383700000000  0.0126772000000000   0.5000000000000000  0.7299970800000000  0.7151415999999999   0.8794964100000000  0.0095079400000000  0.4980125500000000   0.0000000000000000  0.1677945000000000  0.3491304600000000   0.7474790800000000  0.3668616300000000  0.5126772000000002   0.2525209200000000  0.3668616300000000  0.5126772000000002   0.0000000000000000  0.2700029200000000  0.2151416000000000   0.6747608800000000  0.8286795600000000  0.3116031800000000   0.3258993500000000  0.6181627900000000  0.5260649700000000   0.1741006500000000  0.3818372100000000  0.0260649700000000   0.8258993500000000  0.3818372100000000  0.0260649700000000   0.5000000000000000  0.8322054999999999  0.8491304600000000   0.1747608800000000  0.1713204400000000  0.8116031800000000   0.3794964100000000  0.9904920600000000  0.9980125500000000   0.6205035900000000  0.9904920600000000  0.9980125500000000   0.8252391200000000  0.1713204400000000  0.8116031800000000   0.3252391200000000  0.8286795600000000  0.3116031800000000   0.2036857200000000  0.7988930900000000  0.1881382400000000   0.2963142800000000  0.2011069100000000  0.6881382400000000   0.2474790800000000  0.6331383700000000  0.0126772000000000   0.1205035900000000  0.0095079400000000  0.4980125500000000   0.6741006500000000  0.6181627900000000  0.5260649700000000   0.7747340000000000  0.7329043700000000  0.2695257600000000   0.7252660000000000  0.2670956300000000  0.7695257600000001   0.0000000000000000  0.2354509100000000  0.0729960800000000   0.7114235000000000  0.4760312100000000  0.9992134900000000   0.0000000000000000  0.9493211200000000  0.4556966800000000   0.7885765000000000  0.5239687900000001  0.4992134900000000   0.2747340000000000  0.2670956300000000  0.7695257600000001   0.1868557400000000  0.8805693100000000  0.0516477500000000   0.5000000000000000  0.7645490900000000  0.5729960800000000   0.2252660000000000  0.7329043700000000  0.2695257600000000   0.5000000000000000  0.9659880100000000  0.3749665100000000   0.3131442600000000  0.1194306900000000  0.5516477500000000   0.0000000000000000  0.0340119900000000  0.8749665100000000   0.0000000000000000  0.3078083900000000  0.3027846900000000   0.2885765000000000  0.4760312100000000  0.9992134900000000   0.2114235000000000  0.5239687900000001  0.4992134900000000   0.6868557399999999  0.1194306900000000  0.5516477500000000   0.5000000000000000  0.6921916100000001  0.8027846900000000   0.5000000000000000  0.0506788800000000  0.9556966800000000   0.8131442600000001  0.8805693100000000  0.0516477500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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