# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/db0bf9aa-37ab-4ab3-b62e-cefa08d84e02/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 Zn2SiO4 / R-3 (148) / materials id 3789](https://mdr.nims.go.jp/datasets/bd51a3e4-ce9a-4431-abc5-aa49225a6144)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  18</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  36</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </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 Si Zn   1.0    13.9839691899999998    0.0000000000000000    0.0000000000000000    -6.9919846000000003   12.1104725599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.2963420200000009 O Si Zn  72  18  36Direct   0.7772792800000000  0.2287382800000000  0.5830586400000000   0.4514589800000000  0.2227207200000000  0.5830586400000000   0.7712617200000000  0.5485410200000000  0.5830586400000000   0.5560540500000000  0.4379283900000000  0.0836080200000000   0.8818743500000000  0.4439459500000000  0.0836080200000000   0.5620716100000001  0.1181256500000000  0.0836080200000000   0.7920374600000000  0.2508834700000000  0.9394442300000000   0.4588460200000000  0.2079625400000000  0.9394442300000000   0.7491165300000000  0.5411539800000000  0.9394442300000000   0.5412958700000000  0.4157832000000000  0.7272224400000000   0.8744873200000001  0.4587041300000000  0.7272224400000000   0.5842168000000000  0.1255126800000000  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0.2490454900000000   0.4740314000000000  0.3504343000000000  0.2490454900000000   0.0171009600000000  0.2097362300000000  0.0842878400000000   0.7902637700000000  0.8073647400000000  0.0842878400000000   0.1926352600000000  0.9828990399999999  0.0842878400000000   0.1919499400000000  0.9775418500000000  0.4183035800000000   0.7855919300000000  0.8080500600000000  0.4183035800000000   0.0224581500000000  0.2144080700000000  0.4183035800000000   0.8080500600000000  0.0224581500000000  0.5816964200000000   0.2144080700000000  0.1919499400000000  0.5816964200000000   0.9775418500000000  0.7855919300000000  0.5816964200000000   0.3162323700000000  0.4569304400000000  0.5823788300000000   0.5430695600000000  0.8593019300000000  0.5823788300000000   0.1406980700000000  0.6837676300000000  0.5823788300000000   0.6837676300000000  0.5430695600000000  0.4176211700000000   0.4569304400000000  0.1406980700000000  0.4176211700000000   0.8593019300000000  0.3162323700000000  0.4176211700000000vasp-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     2 0.000 0.000 0.000