# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7dd5c31b-264e-438c-b0a4-9c4004daeca5/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 La6UO12 / R-3 (148) / materials id 19992](https://mdr.nims.go.jp/datasets/9ca98b3b-d8e3-41f0-9add-038ab644bde5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  36</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>   6</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 La U   1.0    10.3850270499999997    0.0000000100000000    0.0000000000000000    -5.1925135300000003    8.9936972399999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9037515099999993 O La U  36  18   3Direct   0.1899870200000000  0.2258343700000000  0.4029398900000000   0.0358473400000000  0.8100129800000000  0.4029398900000000   0.7741656299999999  0.9641526600000000  0.4029398900000000   0.8100129800000000  0.7741656299999999  0.5970601099999999   0.9641526600000000  0.1899870200000000  0.5970601099999999   0.2258343700000000  0.0358473400000000  0.5970601099999999   0.1426129300000000  0.6259590300000000  0.5602834600000000   0.6259590300000000  0.4833461000000000  0.4397165400000000   0.5166539000000000  0.1426129300000000  0.4397165400000000   0.8573870700000000  0.3740409700000000  0.4397165400000000   0.3740409700000000  0.5166539000000000  0.5602834600000000   0.4833461000000000  0.8573870700000000  0.5602834600000000   0.8566536900000000  0.5591676999999999  0.7362732200000000   0.7025140000000001  0.1433463100000000  0.7362732200000000   0.4408323000000000  0.2974860000000000  0.7362732200000000   0.4766796400000000  0.1074989600000000  0.9303934400000000   0.6308193300000000  0.5233203600000000  0.9303934400000000   0.8925010400000000  0.3691806700000000  0.9303934400000000   0.8092796000000000  0.9592923600000000  0.8936167900000000   0.2926257000000000  0.8166794300000000  0.7730498800000000   0.1833205700000000  0.4759462700000000  0.7730498800000000   0.5240537300000000  0.7073743000000000  0.7730498800000000   0.0407076400000000  0.8499872400000000  0.8936167900000000   0.1500127600000000  0.1907204000000000  0.8936167900000000   0.5233203600000000  0.8925010400000000  0.0696065600000000   0.3691806700000000  0.4766796400000000  0.0696065600000000   0.1074989600000000  0.6308193300000000  0.0696065600000000   0.1433463100000000  0.4408323000000000  0.2637267800000000   0.2974860000000000  0.8566536900000000  0.2637267800000000   0.5591676999999999  0.7025140000000001  0.2637267800000000   0.4759462700000000  0.2926257000000000  0.2269501200000000   0.9592923600000000  0.1500127600000000  0.1063832100000000   0.8499872400000000  0.8092796000000000  0.1063832100000000   0.1907204000000000  0.0407076400000000  0.1063832100000000   0.7073743000000000  0.1833205700000000  0.2269501200000000   0.8166794300000000  0.5240537300000000  0.2269501200000000   0.2096834800000000  0.2536242700000000  0.6463976200000000   0.0439407900000000  0.7903165200000000  0.6463976200000000   0.7463757300000000  0.9560592100000000  0.6463976200000000   0.7903165200000000  0.7463757300000000  0.3536023800000000   0.9560592100000000  0.2096834800000000  0.3536023800000000   0.2536242700000000  0.0439407900000000  0.3536023800000000   0.8763501499999999  0.5869576100000000  0.9797309600000000   0.7106074600000001  0.1236498500000000  0.9797309600000000   0.4130423900000000  0.2893925400000000  0.9797309600000000   0.4569831900000000  0.0797090600000000  0.6869357100000000   0.6227258800000000  0.5430168100000000  0.6869357100000000   0.9202909400000000  0.3772741200000000  0.6869357100000000   0.5430168100000000  0.9202909400000000  0.3130642900000000   0.3772741200000000  0.4569831900000000  0.3130642900000000   0.0797090600000000  0.6227258800000000  0.3130642900000000   0.1236498500000000  0.4130423900000000  0.0202690400000000   0.2893925400000000  0.8763501499999999  0.0202690400000000   0.5869576100000000  0.7106074600000001  0.0202690400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-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     2 0.000 0.000 0.000