# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0341416c-a8ea-4b69-8466-e4703ed27dfa/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 Rb2MgO2 / P2_1/c (14) / materials id 778256](https://mdr.nims.go.jp/datasets/7a522127-651a-4c14-b640-366276cb90ea)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  32</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 O   1.0     9.7418838500000007    0.0000000000000000   -0.0939821100000000     0.0000000000000000    6.4276013100000000    0.0000000000000000    -7.7956230099999999    0.0000000000000000   13.9615401299999995 Rb Mg O  16   8  16Direct   0.8491922700000000  0.6637911200000000  0.0330987000000000   0.9199489300000000  0.1230862600000000  0.1679434600000000   0.6828272500000000  0.9211699100000000  0.2645023000000000   0.5723693700000000  0.4373915200000000  0.1233437900000000   0.8491922700000000  0.8362088800000000  0.5330987000000000   0.9199489300000000  0.3769137400000000  0.6679434600000000   0.4276306300000000  0.9373915200000000  0.3766562100000000   0.3171727500000000  0.4211699100000000  0.2354977000000000   0.6828272500000000  0.5788300900000001  0.7645023000000000   0.5723693700000000  0.0626084800000000  0.6233437900000001   0.0800510700000000  0.6230862600000000  0.3320565400000000   0.1508077300000000  0.1637911200000000  0.4669013000000000   0.4276306300000000  0.5626084800000000  0.8766562100000000   0.3171727500000000  0.0788300900000000  0.7354977000000000   0.0800510700000000  0.8769137400000000  0.8320565400000000   0.1508077300000000  0.3362088800000000  0.9669013000000000   0.7587529800000000  0.3773315100000000  0.3757841000000000   0.4129802900000000  0.9523271800000001  0.0401142700000000   0.5870197100000000  0.4523271800000000  0.4598857300000000   0.2412470200000000  0.8773315100000000  0.1242159000000000   0.7587529800000000  0.1226684900000000  0.8757841000000000   0.4129802900000000  0.5476728199999998  0.5401142700000000   0.5870197100000000  0.0476728200000000  0.9598857300000000   0.2412470200000000  0.6226684900000000  0.6242159000000000   0.8596080600000000  0.3099966300000000  0.3046305900000000   0.6314578000000000  0.8729218500000000  0.0737598600000000   0.7393899300000000  0.2277444400000000  0.4749423600000000   0.6165403300000001  0.6038044499999999  0.3591671600000000   0.3834596700000000  0.1038044500000000  0.1408328400000000   0.2606100700000000  0.7277444399999999  0.0250576400000000   0.8596080600000000  0.1900033700000000  0.8046305900000000   0.6314578000000000  0.6270781500000000  0.5737598600000000   0.3685422000000000  0.3729218500000000  0.4262401400000000   0.1403919400000000  0.8099966300000000  0.1953694100000000   0.7393899300000000  0.2722555600000000  0.9749423600000000   0.6165403300000001  0.8961955500000000  0.8591671600000000   0.3834596700000000  0.3961955500000000  0.6408328400000001   0.2606100700000000  0.7722555600000001  0.5250576400000000   0.3685422000000000  0.1270781500000000  0.9262401400000000   0.1403919400000000  0.6900033700000000  0.6953694100000001vasp-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     2     3     1 0.000 0.000 0.000