# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a00ad060-ff06-468e-9b8a-3f88389e1b5a/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 Li2CO3 / C2/c (15) / materials id 3054](https://mdr.nims.go.jp/datasets/b22fecd4-3455-4953-8ebc-8a6945f2cbbc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>  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/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 C O   1.0     8.3498450200000001    0.0000000000000000    0.0230426700000000     0.0000000000000000    4.9830180000000004    0.0000000000000000    -2.5672919599999999    0.0000000000000000    5.5441769399999998 Li C O   8   4  12Direct   0.3035588300000000  0.9465517900000000  0.6656740100000000   0.6964411699999999  0.9465517900000000  0.8343259900000000   0.6964411699999999  0.0534482100000000  0.3343259900000000   0.3035588300000000  0.0534482100000000  0.1656740100000000   0.8035588300000001  0.4465517900000000  0.6656740100000000   0.1964411700000000  0.4465517900000000  0.8343259900000000   0.1964411700000000  0.5534482100000000  0.3343259900000000   0.8035588300000001  0.5534482100000000  0.1656740100000000   0.5000000000000000  0.5663206100000000  0.2500000000000000   0.5000000000000000  0.4336793900000000  0.7500000000000000   0.0000000000000000  0.0663206100000000  0.2500000000000000   0.0000000000000000  0.9336793900000000  0.7500000000000000   0.5000000000000000  0.8232821100000001  0.2500000000000000   0.5000000000000000  0.1767178900000000  0.7500000000000000   0.8527273399999999  0.9351552600000000  0.1875172100000000   0.1472726600000000  0.9351552600000000  0.3124827900000000   0.1472726600000000  0.0648447400000000  0.8124827900000000   0.8527273399999999  0.0648447400000000  0.6875172100000000   0.0000000000000000  0.3232821100000000  0.2500000000000000   0.0000000000000000  0.6767178899999999  0.7500000000000000   0.3527273400000000  0.4351552600000000  0.1875172100000000   0.6472726600000001  0.4351552600000000  0.3124827900000000   0.6472726600000001  0.5648447400000001  0.8124827900000000   0.3527273400000000  0.5648447400000001  0.6875172100000000vasp-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     4     3 0.000 0.000 0.000