# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/daf342f0-bc8b-4f74-b35c-d8ce3715ec45/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 LiUBO5 / P2_1/c (14) / materials id 556156](https://mdr.nims.go.jp/datasets/95d6a558-2331-47a0-b2c9-eac0cf77b0c8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 06Sep2000                   </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  80</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 = 648.744200     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 Li U B O   1.0     5.7699511899999996    0.0000000000000000    0.0001708700000000     0.0000000000000000   10.5573196199999995    0.0000000000000000    -1.7326615500000000    0.0000000000000000    6.5793919199999999 Li U B O   4   4   4  20Direct   0.5522310100000001  0.7278453400000000  0.1219461800000000   0.4477689900000000  0.2278453400000000  0.3780538200000000   0.5522310100000001  0.7721546600000000  0.6219461800000000   0.4477689900000000  0.2721546600000000  0.8780538200000000   0.8997790999999999  0.0654571500000000  0.7292079400000000   0.1002209000000000  0.9345428500000000  0.2707920600000000   0.8997790999999999  0.4345428500000000  0.2292079400000000   0.1002209000000000  0.5654571500000001  0.7707920600000000   0.2151779100000000  0.6487083300000001  0.2971759600000000   0.7848220900000000  0.3512916700000000  0.7028240400000000   0.7848220900000000  0.1487083300000000  0.2028240400000000   0.2151779100000000  0.8512916699999999  0.7971759600000000   0.8632371700000000  0.0901346100000000  0.3896842300000000   0.8486633299999999  0.8227806300000000  0.2138143800000000   0.3481092300000000  0.7416412700000000  0.8266788300000000   0.1487416000000000  0.9144438500000001  0.9517186700000000   0.1367628300000000  0.5901346100000000  0.1103157700000000   0.6518907700000001  0.2583587300000000  0.1733211700000000   0.3429878400000000  0.0506031800000000  0.3192968800000000   0.1487416000000000  0.5855561499999999  0.4517186700000000   0.8512584000000000  0.0855561500000000  0.0482813300000000   0.1367628300000000  0.9098653900000000  0.6103157699999999   0.8632371700000000  0.4098653900000000  0.8896842300000000   0.8486633299999999  0.6772193700000000  0.7138143800000001   0.8512584000000000  0.4144438500000000  0.5482813300000000   0.6518907700000001  0.2416412700000000  0.6733211700000000   0.3481092300000000  0.7583587300000000  0.3266788300000000   0.1513366700000000  0.3227806300000000  0.2861856200000000   0.6570121600000001  0.5506031800000000  0.1807031200000000   0.3429878400000000  0.4493968200000000  0.8192968800000000   0.6570121600000001  0.9493968200000000  0.6807031200000000   0.1513366700000000  0.1772193700000000  0.7861856200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     2     3 0.000 0.000 0.000