# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6cb385f0-23ff-409a-942a-dbb2aa3e324d/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 Sr2MgUO6 / P2_1/c (14) / materials id 972112](https://mdr.nims.go.jp/datasets/88f19972-051f-49cc-ba86-6e4062db94b9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   8</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 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 = 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Sr Mg U O   1.0     5.7684310500000002    0.0000000000000000   -0.0048468200000000     0.0000000000000000    5.8106642099999997    0.0000000000000000    -5.7311936899999996    0.0000000000000000    8.1595749000000009 Sr Mg U O   4   2   2  12Direct   0.7598052300000000  0.4647566000000000  0.2514581600000000   0.2401947700000000  0.9647566000000000  0.2485418400000000   0.7598052300000000  0.0352434000000000  0.7514581600000000   0.2401947700000000  0.5352433999999999  0.7485418400000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7537230900000000  0.7836731400000000  0.5425423100000000   0.1759215500000000  0.7108988900000000  0.4607462300000000   0.2462769100000000  0.2163268600000000  0.4574576900000000   0.3298491200000000  0.5202350499999999  0.2520510500000000   0.6701508800000000  0.0202350500000000  0.2479489500000000   0.7537230900000000  0.7163268600000000  0.0425423100000000   0.8240784500000000  0.2108988900000000  0.0392537700000000   0.1759215500000000  0.7891011100000000  0.9607462300000000   0.2462769100000000  0.2836731400000000  0.9574576900000000   0.3298491200000000  0.9797649500000000  0.7520510499999999   0.6701508800000000  0.4797649500000000  0.7479489500000001   0.8240784500000000  0.2891011100000000  0.5392537700000000vasp-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     4     3     2 0.000 0.000 0.000