# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/82b97139-ec2e-4b87-a0c6-136c7511fc90/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 / Cmmm (65) / materials id 560998](https://mdr.nims.go.jp/datasets/ea2350d3-9fc9-4c10-9b23-4ddc66a8b716)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  72</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    14.3887405400000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   18.8620853299999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.5845597099999997 Si O  36  72Direct   0.8017328800000000  0.9172101500000001  0.7053396400000000   0.8017328800000000  0.9172101500000001  0.2946603600000000   0.5000000000000000  0.3495879300000000  0.7046671200000000   0.8017328800000000  0.0827898500000000  0.7053396400000000   0.5000000000000000  0.7698377199999999  0.0000000000000000   0.5000000000000000  0.2301622800000000  0.0000000000000000   0.8017328800000000  0.0827898500000000  0.2946603600000000   0.2978132600000000  0.8274755100000000  0.0000000000000000   0.1982671200000000  0.9172101500000001  0.7053396400000000   0.5000000000000000  0.6504120700000000  0.2953328800000000   0.1982671200000000  0.0827898500000000  0.7053396400000000   0.7021867399999999  0.1725244900000000  0.0000000000000000   0.5000000000000000  0.6504120700000000  0.7046671200000000   0.1982671200000000  0.0827898500000000  0.2946603600000000   0.2978132600000000  0.1725244900000000  0.0000000000000000   0.7021867399999999  0.8274755100000000  0.0000000000000000   0.1982671200000000  0.9172101500000001  0.2946603600000000   0.5000000000000000  0.3495879300000000  0.2953328800000000   0.3017328800000000  0.4172101500000000  0.7053396400000000   0.3017328800000000  0.4172101500000000  0.2946603600000000   0.0000000000000000  0.8495879300000000  0.7046671200000000   0.3017328800000000  0.5827898499999999  0.7053396400000000   0.0000000000000000  0.2698377200000000  0.0000000000000000   0.0000000000000000  0.7301622800000001  0.0000000000000000   0.3017328800000000  0.5827898499999999  0.2946603600000000   0.7978132600000000  0.3274755100000000  0.0000000000000000   0.6982671200000000  0.4172101500000000  0.7053396400000000   0.0000000000000000  0.1504120700000000  0.2953328800000000   0.6982671200000000  0.5827898499999999  0.7053396400000000   0.2021867400000000  0.6725244900000000  0.0000000000000000   0.0000000000000000  0.1504120700000000  0.7046671200000000   0.6982671200000000  0.5827898499999999  0.2946603600000000   0.7978132600000000  0.6725244900000000  0.0000000000000000   0.2021867400000000  0.3274755100000000  0.0000000000000000   0.6982671200000000  0.4172101500000000  0.2946603600000000   0.0000000000000000  0.8495879300000000  0.2953328800000000   0.5907259800000000  0.6025596300000000  0.7473095400000000   0.7852960099999999  0.0000000000000000  0.7514354400000001   0.2672886000000000  0.1300622800000000  0.1757881400000000   0.7327114000000000  0.8699377200000000  0.8242118600000000   0.4092740200000000  0.3974403700000000  0.7473095400000000   0.2218802000000000  0.0984915600000000  0.5000000000000000   0.4092740200000000  0.3974403700000000  0.2526904600000000   0.7327114000000000  0.1300622800000000  0.1757881400000000   0.5000000000000000  0.7209214500000001  0.8246445000000000   0.7327114000000000  0.8699377200000000  0.1757881400000000   0.7781198000000000  0.0984915600000000  0.5000000000000000   0.5000000000000000  0.3246486300000000  0.5000000000000000   0.7852960099999999  0.0000000000000000  0.2485645600000000   0.7781198000000000  0.9015084400000000  0.5000000000000000   0.5907259800000000  0.6025596300000000  0.2526904600000000   0.5907259800000000  0.3974403700000000  0.7473095400000000   0.4096013500000000  0.1795443100000000  0.0000000000000000   0.4092740200000000  0.6025596300000000  0.2526904600000000   0.5000000000000000  0.6753513700000000  0.5000000000000000   0.5000000000000000  0.2790785500000000  0.1753555000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.2218802000000000  0.9015084400000000  0.5000000000000000   0.7327114000000000  0.1300622800000000  0.8242118600000000   0.4096013500000000  0.8204556900000000  0.0000000000000000   0.5000000000000000  0.7209214500000001  0.1753555000000000   0.5000000000000000  0.2790785500000000  0.8246445000000000   0.5903986500000000  0.1795443100000000  0.0000000000000000   0.2147039900000000  0.0000000000000000  0.2485645600000000   0.2672886000000000  0.8699377200000000  0.8242118600000000   0.2147039900000000  0.0000000000000000  0.7514354400000001   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.5907259800000000  0.3974403700000000  0.2526904600000000   0.5903986500000000  0.8204556900000000  0.0000000000000000   0.2672886000000000  0.1300622800000000  0.8242118600000000   0.2672886000000000  0.8699377200000000  0.1757881400000000   0.4092740200000000  0.6025596300000000  0.7473095400000000   0.0907259800000000  0.1025596300000000  0.7473095400000000   0.2852960100000000  0.5000000000000000  0.7514354400000001   0.7672886000000000  0.6300622800000000  0.1757881400000000   0.2327114000000000  0.3699377200000000  0.8242118600000000   0.9092740200000000  0.8974403700000000  0.7473095400000000   0.7218802000000000  0.5984915600000000  0.5000000000000000   0.9092740200000000  0.8974403700000000  0.2526904600000000   0.2327114000000000  0.6300622800000000  0.1757881400000000   0.0000000000000000  0.2209214500000000  0.8246445000000000   0.2327114000000000  0.3699377200000000  0.1757881400000000   0.2781198000000000  0.5984915600000000  0.5000000000000000   0.0000000000000000  0.8246486300000000  0.5000000000000000   0.2852960100000000  0.5000000000000000  0.2485645600000000   0.2781198000000000  0.4015084400000000  0.5000000000000000   0.0907259800000000  0.1025596300000000  0.2526904600000000   0.0907259800000000  0.8974403700000000  0.7473095400000000   0.9096013500000000  0.6795443100000000  0.0000000000000000   0.9092740200000000  0.1025596300000000  0.2526904600000000   0.0000000000000000  0.1753513700000000  0.5000000000000000   0.0000000000000000  0.7790785500000000  0.1753555000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.7218802000000000  0.4015084400000000  0.5000000000000000   0.2327114000000000  0.6300622800000000  0.8242118600000000   0.9096013500000000  0.3204556900000000  0.0000000000000000   0.0000000000000000  0.2209214500000000  0.1753555000000000   0.0000000000000000  0.7790785500000000  0.8246445000000000   0.0903986500000000  0.6795443100000000  0.0000000000000000   0.7147039900000001  0.5000000000000000  0.2485645600000000   0.7672886000000000  0.3699377200000000  0.8242118600000000   0.7147039900000001  0.5000000000000000  0.7514354400000001   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.0907259800000000  0.8974403700000000  0.2526904600000000   0.0903986500000000  0.3204556900000000  0.0000000000000000   0.7672886000000000  0.6300622800000000  0.8242118600000000   0.7672886000000000  0.3699377200000000  0.1757881400000000   0.9092740200000000  0.1025596300000000  0.7473095400000000vasp-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     3 0.000 0.000 0.000