# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/309f5a86-e892-4576-adf2-782636433707/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 Lu6UO12 / R-3 (148) / materials id 20402](https://mdr.nims.go.jp/datasets/211cc304-5773-4263-a186-f728d6fd0007)

## 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>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 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 Lu U   1.0     9.6717380199999994    0.0000000000000000    0.0000000000000000    -4.8358690199999996    8.3759708400000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0627413099999998 O Lu U  36  18   3Direct   0.7820008899999999  0.9715555600000000  0.3957989300000000   0.1895546800000000  0.2179991100000000  0.3957989300000000   0.0284444400000000  0.8104453200000000  0.3957989300000000   0.2179991100000000  0.0284444400000000  0.6042010700000000   0.8104453200000000  0.7820008899999999  0.6042010700000000   0.9715555600000000  0.1895546800000000  0.6042010700000000   0.3655709100000000  0.5002899500000000  0.5504414700000000   0.5002899500000000  0.1347190400000000  0.4495585300000000   0.8652809600000000  0.3655709100000000  0.4495585300000000   0.6344290900000000  0.4997100500000000  0.4495585300000000   0.4997100500000000  0.8652809600000000  0.5504414700000000   0.1347190400000000  0.6344290900000000  0.5504414700000000   0.4486675600000000  0.3048888900000000  0.7291322700000000   0.8562213500000000  0.5513324399999999  0.7291322700000000   0.6951111100000000  0.1437786500000000  0.7291322700000000   0.8846657800000000  0.3617777700000000  0.9375344000000000   0.4771119900000000  0.1153342200000000  0.9375344000000000   0.6382222300000000  0.5228880100000000  0.9375344000000000   0.0322375800000000  0.8336232800000000  0.8837748000000000   0.1669566100000000  0.4680523700000000  0.7828918600000000   0.5319476300000000  0.6989042400000001  0.7828918600000000   0.3010957600000000  0.8330433900000001  0.7828918600000000   0.1663767200000000  0.1986143000000000  0.8837748000000000   0.8013857000000000  0.9677624200000000  0.8837748000000000   0.1153342200000000  0.6382222300000000  0.0624656000000000   0.5228880100000000  0.8846657800000000  0.0624656000000000   0.3617777700000000  0.4771119900000000  0.0624656000000000   0.5513324399999999  0.6951111100000000  0.2708677300000000   0.1437786500000000  0.4486675600000000  0.2708677300000000   0.3048888900000000  0.8562213500000000  0.2708677300000000   0.6989042400000001  0.1669566100000000  0.2171081400000000   0.8336232800000000  0.8013857000000000  0.1162252000000000   0.1986143000000000  0.0322375800000000  0.1162252000000000   0.9677624200000000  0.1663767200000000  0.1162252000000000   0.8330433900000001  0.5319476300000000  0.2171081400000000   0.4680523700000000  0.3010957600000000  0.2171081400000000   0.7503718100000000  0.9653478800000000  0.6394904200000000   0.2149760700000000  0.2496281900000000  0.6394904200000000   0.0346521200000000  0.7850239300000000  0.6394904200000000   0.2496281900000000  0.0346521200000000  0.3605095800000000   0.7850239300000000  0.7503718100000000  0.3605095800000000   0.9653478800000000  0.2149760700000000  0.3605095800000000   0.4170384800000000  0.2986812200000000  0.9728237600000000   0.8816427400000000  0.5829615200000000  0.9728237600000000   0.7013187800000000  0.1183572600000000  0.9728237600000000   0.9162948600000000  0.3679854500000000  0.6938429100000000   0.4516905900000000  0.0837051400000000  0.6938429100000000   0.6320145500000001  0.5483094100000000  0.6938429100000000   0.0837051400000000  0.6320145500000001  0.3061570900000000   0.5483094100000000  0.9162948600000000  0.3061570900000000   0.3679854500000000  0.4516905900000000  0.3061570900000000   0.5829615200000000  0.7013187800000000  0.0271762400000000   0.1183572600000000  0.4170384800000000  0.0271762400000000   0.2986812200000000  0.8816427400000000  0.0271762400000000   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