# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5f0ca23f-2967-44cc-bc15-35b0c252a7df/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 Li2CdSiO4 / Pnma (62) / materials id 557293](https://mdr.nims.go.jp/datasets/82203e36-6d01-4e31-91b3-29ae6a2e008f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</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 Cd Si O   1.0    10.7105878499999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.4701994100000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.1174016399999998 Li Cd Si O   8   4   4  16Direct   0.5880352000000000  0.0004989800000000  0.8269760400000000   0.9119648000000000  0.9995010200000000  0.3269760400000000   0.4119648000000000  0.5004989799999999  0.1730239600000000   0.9119648000000000  0.5004989799999999  0.3269760400000000   0.4119648000000000  0.9995010200000000  0.1730239600000000   0.5880352000000000  0.4995010200000000  0.8269760400000000   0.0880352000000000  0.0004989800000000  0.6730239600000000   0.0880352000000000  0.4995010200000000  0.6730239600000000   0.3370681500000000  0.7500000000000000  0.6717701600000000   0.1629318500000000  0.2500000000000000  0.1717701600000000   0.8370681500000000  0.7500000000000000  0.8282298400000000   0.6629318500000000  0.2500000000000000  0.3282298400000000   0.3419664200000000  0.2500000000000000  0.6671673900000000   0.1580335800000000  0.7500000000000000  0.1671673900000000   0.8419664200000000  0.2500000000000000  0.8328326100000000   0.6580335800000000  0.7500000000000000  0.3328326100000000   0.4110030400000000  0.0457763500000000  0.7926659899999999   0.9110030400000000  0.4542236500000000  0.7073340100000001   0.8547851700000000  0.2500000000000000  0.1535290100000000   0.1911588800000000  0.2500000000000000  0.7422817100000000   0.5889969600000000  0.5457763500000000  0.2073340100000000   0.0889969600000000  0.9542236500000000  0.2926659900000000   0.3088411200000000  0.7500000000000000  0.2422817100000000   0.1452148300000000  0.7500000000000000  0.8464709900000000   0.4110030400000000  0.4542236500000000  0.7926659899999999   0.8088411200000000  0.7500000000000000  0.2577182900000000   0.3547851700000000  0.2500000000000000  0.3464709900000000   0.5889969600000000  0.9542236500000000  0.2073340100000000   0.6911588799999999  0.2500000000000000  0.7577182900000000   0.0889969600000000  0.5457763500000000  0.2926659900000000   0.9110030400000000  0.0457763500000000  0.7073340100000001   0.6452148300000000  0.7500000000000000  0.6535290100000000vasp-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     3     4 0.000 0.000 0.000