# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/070eaf23-5cce-41e7-8b55-0041813394e2/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 560826](https://mdr.nims.go.jp/datasets/b14ab7d9-3e04-40b3-b37f-e01d69415d46)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 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    14.1033642199999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   17.8731738900000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2579422999999998 Si O  24  48Direct   0.7957882199999999  0.0483947600000000  0.7500000000000000   0.7957882199999999  0.9516052400000000  0.2500000000000000   0.7937490200000000  0.7107581700000001  0.7500000000000000   0.0000000000000000  0.7727858900000000  0.7500000000000000   0.0000000000000000  0.1224799000000000  0.7500000000000000   0.0000000000000000  0.2272141100000000  0.2500000000000000   0.2062509800000000  0.2892418300000000  0.2500000000000000   0.0000000000000000  0.8775201000000000  0.2500000000000000   0.2042117800000000  0.9516052400000000  0.2500000000000000   0.7937490200000000  0.2892418300000000  0.2500000000000000   0.2062509800000000  0.7107581700000001  0.7500000000000000   0.2042117800000000  0.0483947600000000  0.7500000000000000   0.2957882200000000  0.5483947600000000  0.7500000000000000   0.2957882200000000  0.4516052400000000  0.2500000000000000   0.2937490200000000  0.2107581700000000  0.7500000000000000   0.5000000000000000  0.2727858900000000  0.7500000000000000   0.5000000000000000  0.6224799000000000  0.7500000000000000   0.5000000000000000  0.7272141100000000  0.2500000000000000   0.7062509800000000  0.7892418300000000  0.2500000000000000   0.5000000000000000  0.3775201000000000  0.2500000000000000   0.7042117800000001  0.4516052400000000  0.2500000000000000   0.2937490200000000  0.7892418300000000  0.2500000000000000   0.7062509800000000  0.2107581700000000  0.7500000000000000   0.7042117800000001  0.5483947600000000  0.7500000000000000   0.2294343500000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.1746952700000000  0.4997789300000000   0.7705656500000000  0.0000000000000000  0.0000000000000000   0.9075950699999999  0.9308264900000001  0.2500000000000000   0.2691173800000000  0.1227433100000000  0.7500000000000000   0.7308826200000000  0.8772566900000001  0.2500000000000000   0.0921657300000000  0.2808089600000000  0.2500000000000000   0.0924049300000000  0.9308264900000001  0.2500000000000000   0.7308826200000000  0.1227433100000000  0.7500000000000000   0.0000000000000000  0.1746952700000000  0.0002210700000000   0.0000000000000000  0.8253047300000000  0.5002210700000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.7705656500000000  0.0000000000000000  0.5000000000000000   0.9075950699999999  0.0691735100000000  0.7500000000000000   0.2691173800000000  0.8772566900000001  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.0924049300000000  0.0691735100000000  0.7500000000000000   0.9078342699999999  0.7191910400000000  0.7500000000000000   0.2294343500000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.8253047300000000  0.9997789300000000   0.0921657300000000  0.7191910400000000  0.7500000000000000   0.9078342699999999  0.2808089600000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.7294343500000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.6746952700000000  0.4997789300000000   0.2705656500000000  0.5000000000000000  0.0000000000000000   0.4075950700000000  0.4308264900000000  0.2500000000000000   0.7691173800000000  0.6227433099999999  0.7500000000000000   0.2308826200000000  0.3772566900000000  0.2500000000000000   0.5921657300000001  0.7808089600000000  0.2500000000000000   0.5924049300000001  0.4308264900000000  0.2500000000000000   0.2308826200000000  0.6227433099999999  0.7500000000000000   0.5000000000000000  0.6746952700000000  0.0002210700000000   0.5000000000000000  0.3253047300000000  0.5002210700000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.2705656500000000  0.5000000000000000  0.5000000000000000   0.4075950700000000  0.5691735099999999  0.7500000000000000   0.7691173800000000  0.3772566900000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.5924049300000001  0.5691735099999999  0.7500000000000000   0.4078342700000000  0.2191910400000000  0.7500000000000000   0.7294343500000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.3253047300000000  0.9997789300000000   0.5921657300000001  0.2191910400000000  0.7500000000000000   0.4078342700000000  0.7808089600000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000vasp-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     1     1     4 0.000 0.000 0.000