# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5e28fc70-efdc-49f3-850e-122f3495d631/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 SrZrSi2O7 / P2_1/c (14) / materials id 17468](https://mdr.nims.go.jp/datasets/f498f28e-aae2-4ca7-b688-eb78c476f989)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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 Sr Zr   1.0     7.7797223100000004    0.0000000000000000   -0.0009085600000000     0.0000000000000000    8.0498420999999993    0.0000000000000000    -3.7465676600000002    0.0000000000000000    9.3740624799999992 O Si Sr Zr  28   8   4   4Direct   0.1312513700000000  0.0928699800000000  0.9058543000000000   0.8687486300000000  0.5928699800000000  0.5941457000000000   0.8687486300000000  0.9071300200000000  0.0941457000000000   0.1312513700000000  0.4071300200000000  0.4058543000000000   0.1967668800000000  0.2938896200000000  0.1263100400000000   0.8032331200000000  0.7938896200000000  0.3736899600000000   0.8032331200000000  0.7061103799999999  0.8736899600000000   0.1967668800000000  0.2061103800000000  0.6263100400000000   0.0246019200000000  0.4094799100000000  0.8489311800000000   0.9753980799999999  0.9094799099999999  0.6510688200000000   0.9753980799999999  0.5905200900000001  0.1510688200000000   0.0246019200000000  0.0905200900000000  0.3489311800000000   0.6752154400000000  0.3656353700000000  0.8832256600000000   0.3247845600000000  0.8656353700000000  0.6167743400000000   0.3247845600000000  0.6343646300000000  0.1167743400000000   0.6752154400000000  0.1343646300000000  0.3832256600000000   0.3679571600000000  0.1530593600000000  0.4372217600000000   0.6320428400000000  0.6530593600000000  0.0627782400000000   0.6320428400000000  0.8469406400000000  0.5627782400000000   0.3679571600000000  0.3469406400000000  0.9372217600000000   0.6900876899999999  0.2690172300000000  0.6264663400000000   0.3099123100000000  0.7690172300000000  0.8735336600000000   0.3099123100000000  0.7309827700000000  0.3735336600000000   0.6900876899999999  0.2309827700000000  0.1264663400000000   0.5122460700000000  0.4227301600000000  0.3700762000000000   0.4877539300000000  0.9227301600000000  0.1299238000000000   0.4877539300000000  0.5772698400000000  0.6299238000000000   0.5122460700000000  0.0772698400000000  0.8700762000000000   0.1755008200000000  0.2866509300000000  0.9600636900000000   0.8244991800000000  0.7866509300000000  0.5399363100000000   0.8244991800000000  0.7133490700000000  0.0399363100000000   0.1755008200000000  0.2133490700000000  0.4600636900000000   0.5658792600000000  0.2522093100000000  0.9583371200000000   0.4341207400000000  0.7522093100000000  0.5416628800000001   0.4341207400000000  0.7477906900000000  0.0416628800000000   0.5658792600000000  0.2477906900000000  0.4583371200000000   0.7845644200000000  0.4818072200000000  0.2951620900000000   0.2154355800000000  0.9818072200000000  0.2048379100000000   0.2154355800000000  0.5181927800000000  0.7048379100000000   0.7845644200000000  0.0181927800000000  0.7951620900000000   0.7562841600000000  0.0106781300000000  0.2452589000000000   0.2437158400000000  0.5106781300000001  0.2547411000000000   0.2437158400000000  0.9893218700000000  0.7547410999999999   0.7562841600000000  0.4893218700000000  0.7452589000000001vasp-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     3     2     2 0.000 0.000 0.000