# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6cea0eb7-20d1-448e-a70b-1d816422c87b/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 RbCa(H2N)3 / C2/c (15) / materials id 696329](https://mdr.nims.go.jp/datasets/fa96a134-c6dd-416a-8b9f-79109c397911)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 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>  24</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 Ca H N   1.0     7.0141484900000002    0.0000000000000000   -0.0576715700000000     0.0000000000000000   11.6519369800000003    0.0000000000000000    -2.2829076900000000    0.0000000000000000    6.1845946800000000 Rb Ca H N   4   4  24  12Direct   0.5000000000000000  0.2108775800000000  0.2500000000000000   0.5000000000000000  0.7891224200000000  0.7500000000000000   0.0000000000000000  0.7108775800000000  0.2500000000000000   0.0000000000000000  0.2891224200000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6180698700000000  0.2835252600000000  0.8268451300000000   0.3819301300000000  0.2835252600000000  0.6731548700000001   0.3819301300000000  0.7164747400000000  0.1731548700000000   0.6180698700000000  0.7164747400000000  0.3268451300000000   0.6623113000000000  0.1358102500000000  0.6947295700000000   0.3376887000000000  0.1358102500000000  0.8052704300000000   0.3376887000000000  0.8641897500000000  0.3052704300000000   0.6623113000000000  0.8641897500000000  0.1947295700000000   0.3544327200000000  0.9921903600000000  0.3975513300000000   0.6455672800000001  0.9921903600000000  0.1024486700000000   0.6455672800000001  0.0078096400000000  0.6024486700000000   0.3544327200000000  0.0078096400000000  0.8975513300000000   0.1180698700000000  0.7835252600000000  0.8268451300000000   0.8819301300000000  0.7835252600000000  0.6731548700000001   0.8819301300000000  0.2164747400000000  0.1731548700000000   0.1180698700000000  0.2164747400000000  0.3268451300000000   0.1623113000000000  0.6358102500000000  0.6947295700000000   0.8376887000000000  0.6358102500000000  0.8052704300000000   0.8376887000000000  0.3641897500000000  0.3052704300000000   0.1623113000000000  0.3641897500000000  0.1947295700000000   0.8544327200000000  0.4921903600000000  0.3975513300000000   0.1455672800000000  0.4921903600000000  0.1024486700000000   0.1455672800000000  0.5078096400000001  0.6024486700000000   0.8544327200000000  0.5078096400000001  0.8975513300000000   0.5000000000000000  0.6609844899999999  0.2500000000000000   0.5000000000000000  0.3390155100000000  0.7500000000000000   0.7493618100000000  0.0740094700000000  0.6561868600000000   0.2506381900000000  0.0740094700000000  0.8438131400000000   0.2506381900000000  0.9259905300000000  0.3438131400000000   0.7493618100000000  0.9259905300000000  0.1561868600000000   0.0000000000000000  0.1609844900000000  0.2500000000000000   0.0000000000000000  0.8390155100000000  0.7500000000000000   0.2493618100000000  0.5740094700000000  0.6561868600000000   0.7506381900000000  0.5740094700000000  0.8438131400000000   0.7506381900000000  0.4259905300000000  0.3438131400000000   0.2493618100000000  0.4259905300000000  0.1561868600000000vasp-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     3 0.000 0.000 0.000