# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9fbee855-7bdc-472e-9e48-649e94f7e28d/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 LiCaBO3 / Ibca (73) / materials id 966801](https://mdr.nims.go.jp/datasets/34b7f582-78de-47bd-a8ef-6c9327693efb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     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>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 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 Ca B O   1.0     6.0196408200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.0758568300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.2023782500000006 Li Ca B O   8   8   8  24Direct   0.2500000000000000  0.0277838200000000  0.0000000000000000   0.7500000000000000  0.4722161800000000  0.0000000000000000   0.7500000000000000  0.9722161800000000  0.0000000000000000   0.2500000000000000  0.5277838200000000  0.0000000000000000   0.7500000000000000  0.5277838200000000  0.5000000000000000   0.2500000000000000  0.9722161800000000  0.5000000000000000   0.2500000000000000  0.4722161800000000  0.5000000000000000   0.7500000000000000  0.0277838200000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.8193679000000000   0.0000000000000000  0.2500000000000000  0.1806321000000000   0.5000000000000000  0.7500000000000000  0.1806321000000000   0.0000000000000000  0.7500000000000000  0.8193679000000000   0.0000000000000000  0.7500000000000000  0.3193679000000000   0.5000000000000000  0.7500000000000000  0.6806321000000000   0.0000000000000000  0.2500000000000000  0.6806321000000000   0.5000000000000000  0.2500000000000000  0.3193679000000000   0.5000000000000000  0.2500000000000000  0.1015360700000000   0.0000000000000000  0.2500000000000000  0.8984639300000000   0.5000000000000000  0.7500000000000000  0.8984639300000000   0.0000000000000000  0.7500000000000000  0.1015360700000000   0.0000000000000000  0.7500000000000000  0.6015360700000000   0.5000000000000000  0.7500000000000000  0.3984639300000000   0.0000000000000000  0.2500000000000000  0.3984639300000000   0.5000000000000000  0.2500000000000000  0.6015360700000000   0.3581262100000000  0.6116265700000000  0.8450884900000000   0.8581262100000000  0.8883734300000000  0.1549115100000000   0.6418737900000000  0.8883734300000000  0.8450884900000000   0.1418737900000000  0.6116265700000000  0.1549115100000000   0.6418737900000000  0.3883734300000000  0.1549115100000000   0.1418737900000000  0.1116265700000000  0.8450884900000000   0.3581262100000000  0.1116265700000000  0.1549115100000000   0.8581262100000000  0.3883734300000000  0.8450884900000000   0.5000000000000000  0.2500000000000000  0.9972680300000000   0.0000000000000000  0.2500000000000000  0.0027319700000000   0.5000000000000000  0.7500000000000000  0.0027319700000000   0.0000000000000000  0.7500000000000000  0.9972680300000000   0.8581262100000000  0.1116265700000000  0.3450884900000000   0.3581262100000000  0.3883734300000000  0.6549115100000000   0.1418737900000000  0.3883734300000000  0.3450884900000000   0.6418737900000000  0.1116265700000000  0.6549115100000000   0.1418737900000000  0.8883734300000000  0.6549115100000000   0.6418737900000000  0.6116265700000000  0.3450884900000000   0.8581262100000000  0.6116265700000000  0.6549115100000000   0.3581262100000000  0.8883734300000000  0.3450884900000000   0.0000000000000000  0.7500000000000000  0.4972680300000000   0.5000000000000000  0.7500000000000000  0.5027319699999999   0.0000000000000000  0.2500000000000000  0.5027319699999999   0.5000000000000000  0.2500000000000000  0.4972680300000000vasp-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     1 0.000 0.000 0.000