# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ea59feeb-1736-4a01-b237-f0d7d56ac020/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 Li4Ca(BO3)2 / Pnnm (58) / materials id 557467](https://mdr.nims.go.jp/datasets/52514f94-5ebd-48ea-b8c1-e79568f42968)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     6 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>   6</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  12</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  36</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Li Ca B O   1.0     8.0251976299999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.2167457200000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.4569517599999999 Li Ca B O   8   2   4  12Direct   0.8316551200000000  0.9506883600000000  0.5000000000000000   0.3316551200000000  0.5493116400000000  0.0000000000000000   0.4862807200000000  0.6987869700000000  0.5000000000000000   0.0137192800000000  0.1987869700000000  0.0000000000000000   0.5137192800000000  0.3012130300000000  0.5000000000000000   0.6683448800000000  0.4506883600000000  0.0000000000000000   0.1683448800000000  0.0493116400000000  0.5000000000000000   0.9862807200000000  0.8012130300000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7730453200000000  0.2087497200000000  0.5000000000000000   0.7269546800000000  0.7087497200000000  0.0000000000000000   0.2269546800000000  0.7912502800000000  0.5000000000000000   0.2730453200000000  0.2912502800000000  0.0000000000000000   0.5696129300000000  0.6482045000000001  0.0000000000000000   0.2484953500000000  0.1419882500000000  0.0000000000000000   0.3655924600000000  0.8823564900000000  0.5000000000000000   0.7484953500000000  0.3580117500000000  0.5000000000000000   0.2515046500000000  0.6419882500000000  0.5000000000000000   0.8655924600000000  0.6176435100000000  0.0000000000000000   0.1344075400000000  0.3823564900000000  0.0000000000000000   0.9303870700000000  0.1482045000000000  0.5000000000000000   0.7515046500000000  0.8580117500000000  0.0000000000000000   0.0696129300000000  0.8517955000000000  0.5000000000000000   0.4303870700000000  0.3517955000000000  0.0000000000000000   0.6344075400000000  0.1176435100000000  0.5000000000000000vasp-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     2     2     6 0.000 0.000 0.000