# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4a530d1f-075e-4d5d-9a62-58ef154d5e3c/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 Li3In(BO3)2 / P2_1/c (14) / materials id 556799](https://mdr.nims.go.jp/datasets/e648dab7-ac1e-49d0-8bfe-01eba23bff60)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   8</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 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>  48</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 In B O   1.0     5.1922309100000001    0.0000000000000000   -0.0196204100000000     0.0000000000000000    8.9597960499999996    0.0000000000000000    -5.0310087799999996    0.0000000000000000   10.0361566100000008 Li In B O  12   4   8  24Direct   0.4842294400000000  0.4766241400000000  0.8238616700000000   0.5497232599999999  0.1589615500000000  0.8803948300000000   0.5157705600000000  0.5233758600000000  0.1761383300000000   0.5157705600000000  0.9766241400000000  0.6761383300000000   0.9176042100000000  0.5115015400000000  0.5925287699999999   0.4502767400000000  0.8410384500000000  0.1196051700000000   0.0823957900000000  0.0115015400000000  0.9074712300000000   0.5497232599999999  0.3410384500000000  0.3803948300000000   0.4842294400000000  0.0233758600000000  0.3238616700000000   0.0823957900000000  0.4884984600000000  0.4074712300000000   0.9176042100000000  0.9884984600000000  0.0925287700000000   0.4502767400000000  0.6589615500000000  0.6196051700000000   0.0310185900000000  0.8319308100000000  0.3775033200000000   0.0310185900000000  0.6680691900000000  0.8775033200000000   0.9689814100000000  0.1680691900000000  0.6224966800000000   0.9689814100000000  0.3319308100000000  0.1224966800000000   0.4547217200000000  0.3269712800000000  0.6192478600000000   0.9629374000000001  0.6704403200000000  0.1308264100000000   0.0370626000000000  0.3295596800000000  0.8691735899999999   0.4547217200000000  0.1730287200000000  0.1192478600000000   0.0370626000000000  0.1704403200000000  0.3691735900000000   0.5452782800000000  0.6730287200000000  0.3807521400000000   0.5452782800000000  0.8269712800000000  0.8807521400000000   0.9629374000000001  0.8295596800000000  0.6308264100000001   0.1294868200000000  0.1964101700000000  0.8377612500000000   0.7050049100000000  0.9493602000000000  0.8817149399999999   0.8291347600000000  0.9586502500000000  0.6391610400000001   0.8146367999999999  0.3331629200000000  0.9066114700000000   0.8146367999999999  0.1668370800000000  0.4066114700000000   0.3968039600000000  0.1845346300000000  0.6524387600000000   0.8705131800000000  0.6964101700000001  0.6622387500000000   0.1294868200000000  0.3035898300000000  0.3377612500000000   0.1708652400000000  0.0413497500000000  0.3608389600000000   0.2949950900000000  0.4493602000000000  0.6182850600000001   0.8705131800000000  0.8035898299999999  0.1622387500000000   0.3968039600000000  0.3154653700000000  0.1524387600000000   0.6031960400000000  0.8154653700000000  0.3475612400000000   0.1708652400000000  0.4586502500000000  0.8608389599999999   0.3166859600000000  0.8441136100000000  0.9123213300000000   0.6031960400000000  0.6845346299999999  0.8475612400000000   0.3166859600000000  0.6558863900000000  0.4123213300000000   0.7050049100000000  0.5506398000000000  0.3817149400000000   0.1853632000000000  0.6668370800000001  0.0933885300000000   0.8291347600000000  0.5413497500000000  0.1391610400000000   0.2949950900000000  0.0506398000000000  0.1182850600000000   0.1853632000000000  0.8331629200000000  0.5933885300000000   0.6833140400000000  0.3441136100000000  0.5876786700000001   0.6833140400000000  0.1558863900000000  0.0876786700000000vasp-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     2 0.000 0.000 0.000