# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f0004935-9c6b-4595-ad0a-2db2a94174cd/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 U(RhO3)2 / P4_2/mnm (136) / materials id 13836](https://mdr.nims.go.jp/datasets/84fc968d-45ff-447f-b3f2-60482188ffb1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Rh</c><c>    102.90600000</c><c>     15.00000000</c><c>  PAW_PBE Rh_pv 25Jan2005               </c></rc>    <rc><c>  16</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 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/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 O Rh U   1.0     4.7519014600000000    0.0000000000000000    0.0000000000000000    -0.0000000000000000    4.7519014600000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.2693219700000000 O Rh U  12   4   2Direct   0.7034798200000000  0.7034798200000000  0.6679475400000000   0.2965201800000000  0.2965201800000000  0.6679475400000000   0.7034798200000000  0.7034798200000000  0.3320524600000000   0.2034798200000000  0.7965201800000000  0.1679475400000000   0.7965201800000000  0.2034798200000000  0.1679475400000000   0.7965201800000000  0.2034798200000000  0.8320524600000000   0.3138054200000000  0.3138054200000000  0.0000000000000000   0.1861945800000000  0.8138054200000000  0.5000000000000000   0.8138054200000000  0.1861945800000000  0.5000000000000000   0.6861945800000000  0.6861945800000000  0.0000000000000000   0.2965201800000000  0.2965201800000000  0.3320524600000000   0.2034798200000000  0.7965201800000000  0.8320524600000000   0.0000000000000000  0.0000000000000000  0.3293452100000000   0.5000000000000000  0.5000000000000000  0.8293452100000001   0.0000000000000000  0.0000000000000000  0.6706547899999999   0.5000000000000000  0.5000000000000000  0.1706547900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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     4     4     2 0.000 0.000 0.000