# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/471aca8d-8fe7-480a-8b1e-b2ba71f31d46/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 Rb3ErO3 / C2/m (12) / materials id 757116](https://mdr.nims.go.jp/datasets/b29fcaa2-25d8-4d1b-bb7a-40cb14620441)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>  48</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 = 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Rb Er O   1.0     7.6171128799999996    0.0000000000000000   -0.0152201900000000     0.0000000000000000   12.2275085400000005    0.0000000000000000    -1.1555452600000000    0.0000000000000000    7.0822140700000000 Rb Er O  12   4  12Direct   0.5000000000000000  0.7047955000000000  0.5000000000000000   0.5000000000000000  0.7586952499999999  0.0000000000000000   0.6386985199999999  0.0000000000000000  0.3604342400000000   0.3613014800000000  0.0000000000000000  0.6395657600000000   0.5000000000000000  0.2413047500000000  0.0000000000000000   0.5000000000000000  0.2952045000000000  0.5000000000000000   0.0000000000000000  0.2047955000000000  0.5000000000000000   0.0000000000000000  0.2586952500000000  0.0000000000000000   0.1386985200000000  0.5000000000000000  0.3604342400000000   0.8613014800000001  0.5000000000000000  0.6395657600000000   0.0000000000000000  0.7413047500000001  0.0000000000000000   0.0000000000000000  0.7952045000000000  0.5000000000000000   0.8221503400000000  0.0000000000000000  0.8519577700000001   0.1778496600000000  0.0000000000000000  0.1480422300000000   0.3221503400000000  0.5000000000000000  0.8519577700000001   0.6778496600000000  0.5000000000000000  0.1480422300000000   0.6931584200000001  0.8607871000000000  0.7317356200000000   0.8989419700000000  0.0000000000000000  0.1549351500000000   0.3068415800000000  0.8607871000000000  0.2682643800000000   0.6931584200000001  0.1392129000000000  0.7317356200000000   0.1010580300000000  0.0000000000000000  0.8450648500000000   0.3068415800000000  0.1392129000000000  0.2682643800000000   0.1931584200000000  0.3607871000000000  0.7317356200000000   0.3989419700000000  0.5000000000000000  0.1549351500000000   0.8068415799999999  0.3607871000000000  0.2682643800000000   0.1931584200000000  0.6392129000000000  0.7317356200000000   0.6010580300000000  0.5000000000000000  0.8450648500000000   0.8068415799999999  0.6392129000000000  0.2682643800000000vasp-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