# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/726557ef-c34f-4b9b-8778-3884304d1558/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 RbCd(NO2)3 / R3 (146) / materials id 11016](https://mdr.nims.go.jp/datasets/209d2663-3de3-45f0-b630-cf5bd14c5bf2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>  12</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </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 N O Rb Cd   1.0     7.6403134599999998    0.0000000000000000    0.0000000000000000    -3.8201567200000000    6.6167055399999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1944960400000006 N O Rb Cd   9  18   3   3Direct   0.2779180200000000  0.1181153600000000  0.1879157000000000   0.8401973600000000  0.7220819800000000  0.1879157000000000   0.8818846400000000  0.1598026400000000  0.1879157000000000   0.9445846800000000  0.4514487000000000  0.5212490300000000   0.5068640200000001  0.0554153200000000  0.5212490300000000   0.5485513000000000  0.4931359800000000  0.5212490300000000   0.6112513500000001  0.7847820300000000  0.8545823700000000   0.1735306900000000  0.3887486500000000  0.8545823700000000   0.2152179700000000  0.8264693100000000  0.8545823700000000   0.9372943400000000  0.7124477800000000  0.2938693300000000   0.2875522200000000  0.2248465600000000  0.2938693300000000   0.5633013300000000  0.6628171700000001  0.4969861700000000   0.3371828300000000  0.9004841600000000  0.4969861700000000   0.0995158400000000  0.4366986700000000  0.4969861700000000   0.7751534400000000  0.0627056600000000  0.2938693300000000   0.6039610100000000  0.0457811200000000  0.6272026600000000   0.9542188800000000  0.5581798900000000  0.6272026600000000   0.2299680000000000  0.9961505000000000  0.8303195000000000   0.0038495000000000  0.2338175000000000  0.8303195000000000   0.7661825000000000  0.7700320000000000  0.8303195000000000   0.4418201100000000  0.3960389900000000  0.6272026600000000   0.2706276700000000  0.3791144500000000  0.9605359900000000   0.6208855500000000  0.8915132300000000  0.9605359900000000   0.8966346700000000  0.3294838400000000  0.1636528300000000   0.6705161600000000  0.5671508300000000  0.1636528300000000   0.4328491700000000  0.1033653300000000  0.1636528300000000   0.1084867700000000  0.7293723300000000  0.9605359900000000   0.0000000000000000  0.0000000000000000  0.5457152500000000   0.6666666700000000  0.3333333300000000  0.8790485800000000   0.3333333300000000  0.6666666700000000  0.2123819200000000   0.0000000000000000  0.0000000000000000  0.0134044400000000   0.6666666700000000  0.3333333300000000  0.3467377800000000   0.3333333300000000  0.6666666700000000  0.6800711100000000vasp-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     3     2 0.000 0.000 0.000