# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5c036e5c-9845-49c5-b43c-db738adde21e/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 SiO2 / Cmcm (63) / materials id 600029](https://mdr.nims.go.jp/datasets/50e53815-94f4-4430-ade5-bc10639f0573)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  96</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 = 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 Si O   1.0     5.2573017799999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.1438870600000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.2517583300000013 Si O  24  48Direct   0.5000000000000000  0.7578521400000000  0.5537881099999999   0.0000000000000000  0.7421478600000000  0.4462118900000000   0.5000000000000000  0.7578521400000000  0.9462118900000001   0.0000000000000000  0.7421478600000000  0.0537881100000000   0.5000000000000000  0.5715462700000000  0.6576546500000000   0.0000000000000000  0.9284537300000000  0.3423453500000000   0.5000000000000000  0.5715462700000000  0.8423453500000000   0.0000000000000000  0.9284537300000000  0.1576546500000000   0.5000000000000000  0.9714465500000000  0.5907894300000001   0.0000000000000000  0.5285534500000000  0.4092105700000000   0.5000000000000000  0.9714465500000000  0.9092105699999999   0.0000000000000000  0.5285534500000000  0.0907894300000000   0.0000000000000000  0.2578521400000000  0.5537881099999999   0.5000000000000000  0.2421478600000000  0.4462118900000000   0.0000000000000000  0.2578521400000000  0.9462118900000001   0.5000000000000000  0.2421478600000000  0.0537881100000000   0.0000000000000000  0.0715462700000000  0.6576546500000000   0.5000000000000000  0.4284537300000000  0.3423453500000000   0.0000000000000000  0.0715462700000000  0.8423453500000000   0.5000000000000000  0.4284537300000000  0.1576546500000000   0.0000000000000000  0.4714465500000000  0.5907894300000001   0.5000000000000000  0.0285534500000000  0.4092105700000000   0.0000000000000000  0.4714465500000000  0.9092105699999999   0.5000000000000000  0.0285534500000000  0.0907894300000000   0.5000000000000000  0.6743719900000000  0.6171937000000001   0.0000000000000000  0.8256280100000000  0.3828063000000000   0.5000000000000000  0.6743719900000000  0.8828063000000000   0.0000000000000000  0.8256280100000000  0.1171937000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.8575358900000000  0.5998123000000000   0.0000000000000000  0.6424641099999999  0.4001877000000000   0.5000000000000000  0.8575358900000000  0.9001877000000000   0.0000000000000000  0.6424641099999999  0.0998123000000000   0.2501297900000000  0.5129075599999999  0.6325625400000000   0.7501297900000000  0.9870924400000000  0.3674374600000000   0.7498702100000000  0.5129075599999999  0.8674374600000000   0.2498702100000000  0.9870924400000000  0.1325625400000000   0.2498702100000000  0.9870924400000000  0.3674374600000000   0.7498702100000000  0.5129075599999999  0.6325625400000000   0.7501297900000000  0.9870924400000000  0.1325625400000000   0.2501297900000000  0.5129075599999999  0.8674374600000000   0.5000000000000000  0.5869612799999999  0.7500000000000000   0.0000000000000000  0.9130387200000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.1743719900000000  0.6171937000000001   0.5000000000000000  0.3256280100000000  0.3828063000000000   0.0000000000000000  0.1743719900000000  0.8828063000000000   0.5000000000000000  0.3256280100000000  0.1171937000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.3575358900000000  0.5998123000000000   0.5000000000000000  0.1424641100000000  0.4001877000000000   0.0000000000000000  0.3575358900000000  0.9001877000000000   0.5000000000000000  0.1424641100000000  0.0998123000000000   0.7501297900000000  0.0129075600000000  0.6325625400000000   0.2501297900000000  0.4870924400000000  0.3674374600000000   0.2498702100000000  0.0129075600000000  0.8674374600000000   0.7498702100000000  0.4870924400000000  0.1325625400000000   0.7498702100000000  0.4870924400000000  0.3674374600000000   0.2498702100000000  0.0129075600000000  0.6325625400000000   0.2501297900000000  0.4870924400000000  0.1325625400000000   0.7501297900000000  0.0129075600000000  0.8674374600000000   0.0000000000000000  0.0869612800000000  0.7500000000000000   0.5000000000000000  0.4130387200000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000vasp-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     4     1     1 0.000 0.000 0.000