# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/20988118-23a2-43cb-a3a0-78b8d2524f2f/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 Sr2UO5 / P2_1/c (14) / materials id 18471](https://mdr.nims.go.jp/datasets/257a0a4b-a655-45b9-9584-9cee86fc1d8e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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/POSCAR-unitcell O Sr U   1.0     8.0364278000000002    0.0000000000000000    0.0080188700000000     0.0000000000000000    5.6533404200000001    0.0000000000000000    -3.7439422400000000    0.0000000000000000   11.2607383500000005 O Sr U  20   8   4Direct   0.7495493799999999  0.3470462300000000  0.0017627100000000   0.2504506200000000  0.8470462300000000  0.4982372900000000   0.2504506200000000  0.6529537700000000  0.9982372900000001   0.7495493799999999  0.1529537700000000  0.5017627099999999   0.9800550500000000  0.2393446300000000  0.8784537900000000   0.0199449500000000  0.7393446299999999  0.6215462100000000   0.0199449500000000  0.7606553700000001  0.1215462100000000   0.9800550500000000  0.2606553700000000  0.3784537900000000   0.3944138700000000  0.1984833700000000  0.9264734500000000   0.6055861300000001  0.6984833699999999  0.5735265500000000   0.6055861300000001  0.8015166300000001  0.0735265500000000   0.3944138700000000  0.3015166300000000  0.4264734500000000   0.5543543300000000  0.3314354500000000  0.1651376900000000   0.4456456700000000  0.8314354500000000  0.3348623100000000   0.4456456700000000  0.6685645499999999  0.8348623100000000   0.5543543300000000  0.1685645500000000  0.6651376900000000   0.1082275500000000  0.2899510300000000  0.1423155100000000   0.8917724499999999  0.7899510300000000  0.3576844900000000   0.8917724499999999  0.7100489700000000  0.8576844900000000   0.1082275500000000  0.2100489700000000  0.6423155100000000   0.8441414800000000  0.0687427700000000  0.1817032700000000   0.1558585200000000  0.5687427700000001  0.3182967300000000   0.1558585200000000  0.9312572300000000  0.8182967300000000   0.8441414800000000  0.4312572300000000  0.6817032700000000   0.6606456600000000  0.5006097300000000  0.3627924000000000   0.3393543400000000  0.0006097300000000  0.1372076000000000   0.3393543400000000  0.4993902700000000  0.6372076000000000   0.6606456600000000  0.9993902700000000  0.8627924000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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