# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/92589b1e-a5e5-484a-a9c0-5c4746a8e656/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 LiCuCO3 / Ibca (73) / materials id 752638](https://mdr.nims.go.jp/datasets/cb645218-dbe8-466a-bb3b-7218f9e0f638)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     4     1 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>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </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>  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 Cu C O   1.0     5.3274059700000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.5620181400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.9208873100000012 Li Cu C O   8   8   8  24Direct   0.2525764800000000  0.0000000000000000  0.7500000000000000   0.7525764800000000  0.0000000000000000  0.7500000000000000   0.7474235200000000  0.5000000000000000  0.7500000000000000   0.2474235200000000  0.5000000000000000  0.7500000000000000   0.7525764800000000  0.5000000000000000  0.2500000000000000   0.2525764800000000  0.5000000000000000  0.2500000000000000   0.2474235200000000  0.0000000000000000  0.2500000000000000   0.7474235200000000  0.0000000000000000  0.2500000000000000   0.2500000000000000  0.8646228800000000  0.0000000000000000   0.2500000000000000  0.1353771200000000  0.5000000000000000   0.2500000000000000  0.3646228800000000  0.0000000000000000   0.2500000000000000  0.6353771200000000  0.5000000000000000   0.7500000000000000  0.3646228800000000  0.5000000000000000   0.7500000000000000  0.6353771200000000  0.0000000000000000   0.7500000000000000  0.8646228800000000  0.5000000000000000   0.7500000000000000  0.1353771200000000  0.0000000000000000   0.5000000000000000  0.2500000000000000  0.6398538300000001   0.5000000000000000  0.7500000000000000  0.8601461699999999   0.0000000000000000  0.7500000000000000  0.6398538300000001   0.0000000000000000  0.2500000000000000  0.8601461699999999   0.0000000000000000  0.7500000000000000  0.1398538300000000   0.0000000000000000  0.2500000000000000  0.3601461700000000   0.5000000000000000  0.2500000000000000  0.1398538300000000   0.5000000000000000  0.7500000000000000  0.3601461700000000   0.6749239400000000  0.3696570800000000  0.6058629300000000   0.5000000000000000  0.2500000000000000  0.7176693199999999   0.3250760600000000  0.1303429200000000  0.6058629300000000   0.3250760600000000  0.8696570800000000  0.8941370700000000   0.8250760600000000  0.8696570800000000  0.6058629300000000   0.5000000000000000  0.7500000000000000  0.7823306800000001   0.0000000000000000  0.7500000000000000  0.7176693199999999   0.6749239400000000  0.6303429199999999  0.8941370700000000   0.1749239400000000  0.6303429199999999  0.6058629300000000   0.1749239400000000  0.3696570800000000  0.8941370700000000   0.0000000000000000  0.2500000000000000  0.7823306800000001   0.8250760600000000  0.1303429200000000  0.8941370700000000   0.1749239400000000  0.8696570800000000  0.1058629300000000   0.0000000000000000  0.7500000000000000  0.2176693200000000   0.8250760600000000  0.6303429199999999  0.1058629300000000   0.8250760600000000  0.3696570800000000  0.3941370700000000   0.3250760600000000  0.3696570800000000  0.1058629300000000   0.0000000000000000  0.2500000000000000  0.2823306800000000   0.5000000000000000  0.2500000000000000  0.2176693200000000   0.1749239400000000  0.1303429200000000  0.3941370700000000   0.6749239400000000  0.1303429200000000  0.1058629300000000   0.6749239400000000  0.8696570800000000  0.3941370700000000   0.5000000000000000  0.7500000000000000  0.2823306800000000   0.3250760600000000  0.6303429199999999  0.3941370700000000vasp-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     4     1 0.000 0.000 0.000