# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f3250324-033e-4edd-8a41-5b4a7fb329c9/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 RbLi2Ga2(BO3)3 / P2/c (13) / materials id 16872](https://mdr.nims.go.jp/datasets/90a98cdb-bb6b-4305-8d27-f829a9d0ffe2)

## 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>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </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 B O Ga Rb   1.0     6.2595497299999998    0.0000000000000000    0.0880964500000000     0.0000000000000000    4.9642420800000000    0.0000000000000000    -0.4610576300000000    0.0000000000000000   12.7650854000000002 Li B O Ga Rb   4   6  18   4   2Direct   0.4946409300000000  0.8279392500000000  0.8657476900000000   0.5053590700000000  0.8279392500000000  0.6342523099999999   0.5053590700000000  0.1720607500000000  0.1342523100000000   0.4946409300000000  0.1720607500000000  0.3657476900000000   0.5000000000000000  0.6661369900000000  0.2500000000000000   0.5000000000000000  0.3338630100000000  0.7500000000000000   0.1945283400000000  0.1850271500000000  0.9584589900000000   0.8054716600000000  0.1850271500000000  0.5415410100000000   0.8054716600000000  0.8149728500000000  0.0415410100000000   0.1945283400000000  0.8149728500000000  0.4584589900000000   0.2394583400000000  0.9113396400000000  0.9491066300000000   0.7605416600000000  0.0886603600000000  0.0508933700000000   0.5978444300000000  0.8224356200000000  0.3293200100000000   0.2394583400000000  0.0886603600000000  0.4491066300000000   0.4021555700000000  0.1775643800000000  0.6706799900000000   0.5978444300000000  0.1775643800000000  0.8293200100000000   0.0445856800000000  0.6960038800000000  0.3932045500000000   0.9554143200000000  0.6960038800000000  0.1067954500000000   0.9554143200000000  0.3039961200000000  0.6067954500000000   0.0445856800000000  0.3039961200000000  0.8932045500000000   0.6955366800000000  0.3309406900000000  0.4653869300000000   0.3044633200000000  0.3309406900000000  0.0346130700000000   0.3044633200000000  0.6690593100000000  0.5346130700000000   0.6955366800000000  0.6690593100000000  0.9653869300000000   0.5000000000000000  0.6033510700000000  0.7500000000000000   0.5000000000000000  0.3966489300000000  0.2500000000000000   0.4021555700000000  0.8224356200000000  0.1706799900000000   0.7605416600000000  0.9113396400000000  0.5508933700000000   0.7642612200000000  0.3167904000000000  0.9359384300000000   0.2357387800000000  0.3167904000000000  0.5640615700000000   0.2357387800000000  0.6832096000000000  0.0640615700000000   0.7642612200000000  0.6832096000000000  0.4359384300000000   0.0000000000000000  0.7930526500000000  0.7500000000000000   0.0000000000000000  0.2069473500000000  0.2500000000000000vasp-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     3     4     2 0.000 0.000 0.000