# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/af5b1c24-6d42-40c6-bf31-bdabb144382e/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 LiB(HO2)2 / P2_1/c (14) / materials id 698205](https://mdr.nims.go.jp/datasets/e951b12a-386a-4d69-a20b-895cf35afca1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     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>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  64</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 B H O   1.0     6.8835426599999998    0.0000000000000000    0.0034856800000000     0.0000000000000000    7.8151729599999999    0.0000000000000000    -0.6495297500000000    0.0000000000000000    4.9493420199999996 Li B H O   4   4   8  16Direct   0.1023633000000000  0.1754366800000000  0.0603388800000000   0.8976367000000000  0.6754366800000000  0.4396611200000000   0.8976367000000000  0.8245633200000000  0.9396611200000000   0.1023633000000000  0.3245633200000000  0.5603388800000000   0.2010933600000000  0.9653249500000000  0.5205553500000000   0.7989066400000000  0.4653249500000000  0.9794446500000000   0.7989066400000000  0.0346750500000000  0.4794446500000000   0.2010933600000000  0.5346750499999999  0.0205553500000000   0.3410505300000000  0.7740421500000000  0.7504516600000000   0.6589494700000000  0.2740421500000000  0.7495483400000000   0.6589494700000000  0.2259578500000000  0.2495483400000000   0.3410505300000000  0.7259578500000000  0.2504516600000000   0.4070490700000000  0.1328705500000000  0.4134387800000000   0.5929509300000000  0.6328705500000000  0.0865612200000000   0.5929509300000000  0.8671294500000000  0.5865612200000000   0.4070490700000000  0.3671294500000000  0.9134387800000000   0.0509927300000000  0.8767861299999999  0.3207747500000000   0.9490072700000000  0.3767861300000000  0.1792252500000000   0.9490072700000000  0.1232138700000000  0.6792252500000000   0.0509927300000000  0.6232138700000001  0.8207747500000000   0.1060923000000000  0.9982416700000000  0.7691248900000001   0.8939077000000000  0.4982416700000000  0.7308751099999999   0.8939077000000000  0.0017583300000000  0.2308751100000000   0.1060923000000000  0.5017583299999999  0.2691248900000000   0.3553075300000000  0.8401898800000001  0.5835918099999999   0.6446924700000001  0.3401898800000000  0.9164081900000000   0.6446924700000001  0.1598101200000000  0.4164081900000000   0.3553075300000000  0.6598101199999999  0.0835918100000000   0.2610259600000000  0.1236467700000000  0.4061457100000000   0.7389740400000000  0.6236467700000000  0.0938542900000000   0.7389740400000000  0.8763532300000000  0.5938542900000000   0.2610259600000000  0.3763532300000000  0.9061457100000000vasp-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     3     4 0.000 0.000 0.000