# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/26719cd4-c377-41fe-a0c3-ee27d56eac28/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 NaSc(SiO3)2 / C2/c (15) / materials id 7074](https://mdr.nims.go.jp/datasets/e522828a-bfe0-457b-891b-157832414dd3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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>   8</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 O Na Si Sc   1.0     9.8848520299999993    0.0000000000000000    0.0211289500000000     0.0000000000000000    9.0540928399999991    0.0000000000000000    -1.6103332100000001    0.0000000000000000    5.1217929800000004 O Na Si Sc  24   4   8   4Direct   0.6493149899999999  0.9937655200000000  0.4789086600000000   0.3506850100000000  0.9937655200000000  0.0210913400000000   0.3506850100000000  0.0062344800000000  0.5210913400000000   0.6493149899999999  0.0062344800000000  0.9789086600000000   0.6407347600000000  0.7504344300000000  0.1945721800000000   0.3592652400000000  0.7504344300000000  0.3054278200000000   0.3592652400000000  0.2495655700000000  0.8054278200000000   0.6407347600000000  0.2495655700000000  0.6945721800000000   0.8826944800000001  0.0791902400000000  0.8545924800000000   0.1173055200000000  0.0791902400000000  0.6454075200000000   0.1173055200000000  0.9208097600000000  0.1454075200000000   0.8826944800000001  0.9208097600000000  0.3545924800000000   0.1493149900000000  0.4937655200000000  0.4789086600000000   0.8506850100000000  0.4937655200000000  0.0210913400000000   0.8506850100000000  0.5062344800000000  0.5210913400000000   0.1493149900000000  0.5062344800000000  0.9789086600000000   0.1407347600000000  0.2504344300000000  0.1945721800000000   0.8592652400000000  0.2504344300000000  0.3054278200000000   0.8592652400000000  0.7495655700000000  0.8054278200000000   0.1407347600000000  0.7495655700000000  0.6945721800000000   0.3826944800000000  0.5791902400000000  0.8545924800000000   0.6173055199999999  0.5791902400000000  0.6454075200000000   0.6173055199999999  0.4208097600000000  0.1454075200000000   0.3826944800000000  0.4208097600000000  0.3545924800000000   0.5000000000000000  0.1988068000000000  0.2500000000000000   0.5000000000000000  0.8011931999999999  0.7500000000000000   0.0000000000000000  0.6988068000000001  0.2500000000000000   0.0000000000000000  0.3011932000000000  0.7500000000000000   0.7094759900000001  0.9124436600000000  0.2563860800000000   0.7094759900000001  0.0875563400000000  0.7563860800000000   0.2905240100000000  0.9124436600000000  0.2436139200000000   0.2905240100000000  0.0875563400000000  0.7436139200000000   0.2094759900000000  0.4124436600000000  0.2563860800000000   0.2094759900000000  0.5875563400000000  0.7563860800000000   0.7905240099999999  0.4124436600000000  0.2436139200000000   0.7905240099999999  0.5875563400000000  0.7436139200000000   0.5000000000000000  0.6037249099999999  0.2500000000000000   0.5000000000000000  0.3962750900000000  0.7500000000000000   0.0000000000000000  0.1037249100000000  0.2500000000000000   0.0000000000000000  0.8962750900000001  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2     4 0.000 0.000 0.000