# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2b89866a-a545-4068-9f2d-ca608d07d440/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 ReH4NO4 / I4_1/a (88) / materials id 24128](https://mdr.nims.go.jp/datasets/6fed787d-5830-4f66-bf16-061d7a81c0e3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   4</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 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 H N O Re   1.0     6.2158460299999998   -0.0000000100000000    0.0000000000000000     0.0000000100000000    6.2158460299999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.7256519600000004 H N O Re  16   4  16   4Direct   0.3717732000000000  0.9547638800000000  0.1975838400000000   0.0452361200000000  0.8717732000000000  0.4475838400000000   0.6282268000000000  0.5452361200000000  0.0524161600000000   0.4547638800000000  0.1282268000000000  0.3024161600000000   0.6282268000000000  0.0452361200000000  0.1975838400000000   0.3717732000000000  0.4547638800000000  0.0524161600000000   0.9547638800000000  0.1282268000000000  0.4475838400000000   0.5452361200000000  0.8717732000000000  0.3024161600000000   0.8717732000000000  0.4547638800000000  0.6975838400000001   0.5452361200000000  0.3717732000000000  0.9475838400000000   0.1282268000000000  0.0452361200000000  0.5524161599999999   0.9547638800000000  0.6282268000000000  0.8024161599999999   0.1282268000000000  0.5452361200000000  0.6975838400000001   0.8717732000000000  0.9547638800000000  0.5524161599999999   0.4547638800000000  0.6282268000000000  0.9475838400000000   0.0452361200000000  0.3717732000000000  0.8024161599999999   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.1204760600000000  0.6959570800000000  0.3355658400000000   0.1959570800000000  0.8795239400000000  0.0855658400000000   0.3795239400000000  0.3040429200000000  0.4144341600000000   0.1959570800000000  0.3795239400000000  0.1644341600000000   0.8040429200000000  0.6204760600000000  0.1644341600000000   0.8795239400000000  0.3040429200000000  0.3355658400000000   0.8040429200000000  0.1204760600000000  0.0855658400000000   0.6204760600000000  0.6959570800000000  0.4144341600000000   0.6204760600000000  0.1959570800000000  0.8355658400000000   0.6959570800000000  0.3795239400000000  0.5855658400000000   0.8795239400000000  0.8040429200000000  0.9144341600000000   0.6959570800000000  0.8795239400000000  0.6644341600000000   0.3040429200000000  0.1204760600000000  0.6644341600000000   0.3795239400000000  0.8040429200000000  0.8355658400000000   0.3040429200000000  0.6204760600000000  0.5855658400000000   0.1204760600000000  0.1959570800000000  0.9144341600000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   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     3     3     2 0.000 0.000 0.000