# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/382b0cf9-3c72-4f14-8f85-3f5bf5b950bb/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 Y6UO12 / R-3 (148) / materials id 27698](https://mdr.nims.go.jp/datasets/b07800c6-e59c-43c0-9b03-e8780294d40f)

## 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>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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 Y U   1.0     9.8784912200000008    0.0000000000000000    0.0000000000000000    -4.9392456200000003    8.5550243500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3162969800000006 O Y U  36  18   3Direct   0.0305899700000000  0.8099256600000000  0.3979900500000000   0.7793356900000000  0.9694100300000000  0.3979900500000000   0.1900743400000000  0.2206643100000000  0.3979900500000000   0.9694100300000000  0.1900743400000000  0.6020099500000000   0.2206643100000000  0.0305899700000000  0.6020099500000000   0.8099256600000000  0.7793356900000000  0.6020099500000000   0.4936276000000000  0.8635068100000001  0.5535587300000000   0.8635068100000001  0.3698792000000000  0.4464412700000000   0.6301208000000000  0.4936276000000000  0.4464412700000000   0.5063723999999998  0.1364931900000000  0.4464412700000000   0.1364931900000000  0.6301208000000000  0.5535587300000000   0.3698792000000000  0.5063723999999998  0.5535587300000000   0.6972566400000000  0.1432590000000000  0.7313233800000001   0.4460023600000000  0.3027433600000000  0.7313233800000001   0.8567410000000000  0.5539976400000000  0.7313233800000001   0.6360767000000001  0.5234076700000000  0.9353432800000000   0.8873309700000001  0.3639233000000000  0.9353432800000000   0.4765923300000000  0.1126690300000000  0.9353432800000000   0.1602942700000000  0.1968401500000000  0.8868920700000000   0.5301734800000000  0.7032125300000001  0.7797746000000000   0.2967874700000000  0.8269609400000000  0.7797746000000000   0.1730390600000000  0.4698265200000000  0.7797746000000000   0.8031598500000000  0.9634541400000000  0.8868920700000000   0.0365458600000000  0.8397057300000000  0.8868920700000000   0.3639233000000000  0.4765923300000000  0.0646567200000000   0.1126690300000000  0.6360767000000001  0.0646567200000000   0.5234076700000000  0.8873309700000001  0.0646567200000000   0.3027433600000000  0.8567410000000000  0.2686766200000000   0.5539976400000000  0.6972566400000000  0.2686766200000000   0.1432590000000000  0.4460023600000000  0.2686766200000000   0.8269609400000000  0.5301734800000000  0.2202254000000000   0.1968401500000000  0.0365458600000000  0.1131079300000000   0.9634541400000000  0.1602942700000000  0.1131079300000000   0.8397057300000000  0.8031598500000000  0.1131079300000000   0.4698265200000000  0.2967874700000000  0.2202254000000000   0.7032125300000001  0.1730390600000000  0.2202254000000000   0.0379054200000000  0.7862942500000000  0.6413005500000000   0.7483888300000000  0.9620945800000000  0.6413005500000000   0.2137057500000000  0.2516111700000000  0.6413005500000000   0.9620945800000000  0.2137057500000000  0.3586994500000000   0.2516111700000000  0.0379054200000000  0.3586994500000000   0.7862942500000000  0.7483888300000000  0.3586994500000000   0.7045720900000000  0.1196275900000000  0.9746338800000000   0.4150555000000000  0.2954279100000000  0.9746338800000000   0.8803724100000000  0.5849445000000000  0.9746338800000000   0.6287612400000000  0.5470390800000000  0.6920327800000000   0.9182778400000000  0.3712387600000000  0.6920327800000000   0.4529609200000000  0.0817221600000000  0.6920327800000000   0.3712387600000000  0.4529609200000000  0.3079672200000000   0.0817221600000000  0.6287612400000000  0.3079672200000000   0.5470390800000000  0.9182778400000000  0.3079672200000000   0.2954279100000000  0.8803724100000000  0.0253661200000000   0.5849445000000000  0.7045720900000000  0.0253661200000000   0.1196275900000000  0.4150555000000000  0.0253661200000000   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