# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/05875168-5cf3-424f-bcb2-58a0784bca24/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 LiBi3(ClO2)2 / Cmcm (63) / materials id 754206](https://mdr.nims.go.jp/datasets/f5a260eb-da2a-4f57-8984-8bd3ba0e0467)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</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 Bi Cl O   1.0     5.4360597200000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.0299722700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8239051499999999 Li Bi Cl O   4  12   8  16Direct   0.0000000000000000  0.7853833900000000  0.7500000000000000   0.5000000000000000  0.7146166100000000  0.2500000000000000   0.5000000000000000  0.2853833900000000  0.7500000000000000   0.0000000000000000  0.2146166100000000  0.2500000000000000   0.0000000000000000  0.6544352900000000  0.0087833700000000   0.5000000000000000  0.6403198700000000  0.7500000000000000   0.0000000000000000  0.8596801300000000  0.2500000000000000   0.5000000000000000  0.8455647100000000  0.9912166300000000   0.0000000000000000  0.6544352900000000  0.4912166300000000   0.5000000000000000  0.8455647100000000  0.5087833700000000   0.5000000000000000  0.1544352900000000  0.0087833700000000   0.0000000000000000  0.1403198700000000  0.7500000000000000   0.5000000000000000  0.3596801300000000  0.2500000000000000   0.0000000000000000  0.3455647100000000  0.9912166300000000   0.5000000000000000  0.1544352900000000  0.4912166300000000   0.0000000000000000  0.3455647100000000  0.5087833700000000   0.0000000000000000  0.5069209000000000  0.7500000000000000   0.5000000000000000  0.9930791000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0069209000000000  0.7500000000000000   0.0000000000000000  0.4930791000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7467801100000000  0.7403501900000000  0.8759679400000000   0.7532198900000000  0.7596498100000000  0.1240320600000000   0.2532198900000000  0.7403501900000000  0.8759679400000000   0.2467801100000000  0.7596498100000000  0.1240320600000000   0.7532198900000000  0.7596498100000000  0.3759679400000000   0.7467801100000000  0.7403501900000000  0.6240320600000000   0.2467801100000000  0.7596498100000000  0.3759679400000000   0.2532198900000000  0.7403501900000000  0.6240320600000000   0.2467801100000000  0.2403501900000000  0.8759679400000000   0.2532198900000000  0.2596498100000000  0.1240320600000000   0.7532198900000000  0.2403501900000000  0.8759679400000000   0.7467801100000000  0.2596498100000000  0.1240320600000000   0.2532198900000000  0.2596498100000000  0.3759679400000000   0.2467801100000000  0.2403501900000000  0.6240320600000000   0.7467801100000000  0.2596498100000000  0.3759679400000000   0.7532198900000000  0.2403501900000000  0.6240320600000000vasp-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