# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/df82c411-c183-4022-8dc1-11d67042e3fe/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 PRhO4 / Imma (74) / materials id 28870](https://mdr.nims.go.jp/datasets/6bf492aa-f703-4c32-83e5-c4b6fdfce159)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  24</c><c>Rh</c><c>    102.90600000</c><c>     15.00000000</c><c>  PAW_PBE Rh_pv 25Jan2005               </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 O P Rh   1.0    13.1335470399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3757075499999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.3858043100000002 O P Rh  48  12  12Direct   0.7581401600000000  0.8862388400000000  0.4728408600000000   0.7418598400000000  0.1137611600000000  0.9728408600000000   0.7418598400000000  0.8862388400000000  0.0271591400000000   0.7581401600000000  0.1137611600000000  0.5271591400000000   0.7418598400000000  0.6137611599999999  0.0271591400000000   0.7581401600000000  0.3862388400000000  0.5271591400000000   0.7581401600000000  0.6137611599999999  0.4728408600000000   0.7418598400000000  0.3862388400000000  0.9728408600000000   0.8892111600000000  0.5264998599999999  0.8091472500000000   0.6107888400000000  0.4735001400000000  0.3091472500000000   0.6107888400000000  0.5264998599999999  0.6908527500000000   0.8892111600000000  0.4735001400000000  0.1908527500000000   0.4027071300000000  0.2500000000000000  0.6987933200000001   0.5972928700000000  0.2500000000000000  0.6987933200000001   0.0972928700000000  0.2500000000000000  0.8012066799999999   0.9027071300000000  0.2500000000000000  0.8012066799999999   0.0000000000000000  0.1266776000000000  0.5235358400000000   0.0000000000000000  0.3733224000000000  0.5235358400000000   0.5000000000000000  0.1266776000000000  0.9764641600000000   0.5000000000000000  0.3733224000000000  0.9764641600000000   0.6107888400000000  0.0264998600000000  0.3091472500000000   0.8892111600000000  0.9735001400000000  0.8091472500000000   0.8892111600000000  0.0264998600000000  0.1908527500000000   0.6107888400000000  0.9735001400000000  0.6908527500000000   0.2581401600000000  0.3862388400000000  0.9728408600000000   0.2418598400000000  0.6137611599999999  0.4728408600000000   0.2418598400000000  0.3862388400000000  0.5271591400000000   0.2581401600000000  0.6137611599999999  0.0271591400000000   0.2418598400000000  0.1137611600000000  0.5271591400000000   0.2581401600000000  0.8862388400000000  0.0271591400000000   0.2581401600000000  0.1137611600000000  0.9728408600000000   0.2418598400000000  0.8862388400000000  0.4728408600000000   0.3892111600000000  0.0264998600000000  0.3091472500000000   0.1107888400000000  0.9735001400000000  0.8091472500000000   0.1107888400000000  0.0264998600000000  0.1908527500000000   0.3892111600000000  0.9735001400000000  0.6908527500000000   0.9027071300000000  0.7500000000000000  0.1987933200000000   0.0972928700000000  0.7500000000000000  0.1987933200000000   0.5972928700000000  0.7500000000000000  0.3012066800000000   0.4027071300000000  0.7500000000000000  0.3012066800000000   0.5000000000000000  0.6266776000000001  0.0235358400000000   0.5000000000000000  0.8733223999999999  0.0235358400000000   0.0000000000000000  0.6266776000000001  0.4764641600000000   0.0000000000000000  0.8733223999999999  0.4764641600000000   0.1107888400000000  0.5264998599999999  0.8091472500000000   0.3892111600000000  0.4735001400000000  0.3091472500000000   0.3892111600000000  0.5264998599999999  0.6908527500000000   0.1107888400000000  0.4735001400000000  0.1908527500000000   0.6743597299999999  0.0000000000000000  0.5000000000000000   0.8256402700000001  0.0000000000000000  0.0000000000000000   0.8256402700000001  0.5000000000000000  0.0000000000000000   0.6743597299999999  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.2500000000000000  0.6713744699999999   0.5000000000000000  0.2500000000000000  0.8286255300000001   0.1743597300000000  0.5000000000000000  0.0000000000000000   0.3256402700000000  0.5000000000000000  0.5000000000000000   0.3256402700000000  0.0000000000000000  0.5000000000000000   0.1743597300000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7500000000000000  0.1713744700000000   0.0000000000000000  0.7500000000000000  0.3286255300000000   0.6185237400000000  0.0000000000000000  0.0000000000000000   0.8814762600000000  0.0000000000000000  0.5000000000000000   0.8814762600000000  0.5000000000000000  0.5000000000000000   0.6185237400000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.1185237400000000  0.5000000000000000  0.5000000000000000   0.3814762600000000  0.5000000000000000  0.0000000000000000   0.3814762600000000  0.0000000000000000  0.0000000000000000   0.1185237400000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000vasp-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     2     2     3 0.000 0.000 0.000