# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ebbc0614-b436-4c0c-86e9-f253ca677411/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 Ba4LiCu(CO5)2 / I-42m (121) / materials id 15472](https://mdr.nims.go.jp/datasets/2785aee7-e0d8-4b5e-a5e7-c97050224df2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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 C O Cu Ba   1.0     5.7354183799999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7354183799999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.2237167600000003 Li C O Cu Ba   2   4  20   2   8Direct   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7266843700000001   0.0000000000000000  0.0000000000000000  0.7733156300000000   0.0000000000000000  0.0000000000000000  0.2266843700000000   0.5000000000000000  0.5000000000000000  0.2733156300000000   0.6397412200000000  0.6397412200000000  0.7672997900000000   0.5000000000000000  0.5000000000000000  0.6406156599999999   0.8602587800000000  0.1397412200000000  0.7327002100000000   0.3602587800000000  0.3602587800000000  0.7672997900000000   0.1397412200000000  0.8602587800000000  0.7327002100000000   0.7718468199999999  0.7718468199999999  0.5016887100000000   0.7281531800000001  0.2718468200000000  0.9983112900000000   0.2718468200000000  0.7281531800000001  0.9983112900000000   0.2281531800000000  0.2281531800000000  0.5016887100000000   0.0000000000000000  0.0000000000000000  0.8593843400000000   0.1397412200000000  0.1397412200000000  0.2672997900000000   0.0000000000000000  0.0000000000000000  0.1406156600000000   0.3602587800000000  0.6397412200000000  0.2327002100000000   0.8602587800000000  0.8602587800000000  0.2672997900000000   0.6397412200000000  0.3602587800000000  0.2327002100000000   0.2718468200000000  0.2718468200000000  0.0016887100000000   0.2281531800000000  0.7718468199999999  0.4983112900000000   0.7718468199999999  0.2281531800000000  0.4983112900000000   0.7281531800000001  0.7281531800000001  0.0016887100000000   0.5000000000000000  0.5000000000000000  0.3593843400000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.8818619100000000   0.5000000000000000  0.0000000000000000  0.6181380900000000   0.0000000000000000  0.5000000000000000  0.6181380900000000   0.0000000000000000  0.5000000000000000  0.8818619100000000   0.0000000000000000  0.5000000000000000  0.3818619100000000   0.0000000000000000  0.5000000000000000  0.1181380900000000   0.5000000000000000  0.0000000000000000  0.1181380900000000   0.5000000000000000  0.0000000000000000  0.3818619100000000vasp-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