# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5dfbef3c-7042-489c-ae56-d1156d3c9f60/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 Sr4Ti5(Si2O11)2 / C2/m (12) / materials id 558553](https://mdr.nims.go.jp/datasets/a6946cb6-0fc2-46b5-8ae8-ccd64090aed6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  20</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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>  88</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 Sr Ti Si O   1.0    13.9510599499999994    0.0000000000000000    0.0124249800000000     0.0000000000000000    5.6245893499999999    0.0000000000000000    -4.8960854800000000    0.0000000000000000   10.8194020299999991 Sr Ti Si O   8  10   8  44Direct   0.0468407000000000  0.0000000000000000  0.7408966800000000   0.7353365100000000  0.5000000000000000  0.2669065300000000   0.9531593000000000  0.0000000000000000  0.2591033200000000   0.2646634900000000  0.5000000000000000  0.7330934700000000   0.5468407000000000  0.5000000000000000  0.7408966800000000   0.2353365100000000  0.0000000000000000  0.2669065300000000   0.4531593000000000  0.5000000000000000  0.2591033200000000   0.7646634900000000  0.0000000000000000  0.7330934700000000   0.0000000000000000  0.7575356400000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7731444400000000  0.5000000000000000  0.0007111000000000   0.0000000000000000  0.2424643600000000  0.0000000000000000   0.2268555600000000  0.5000000000000000  0.9992889000000000   0.5000000000000000  0.2575356400000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2731444400000000  0.0000000000000000  0.0007111000000000   0.5000000000000000  0.7424643600000000  0.0000000000000000   0.7268555600000000  0.0000000000000000  0.9992889000000000   0.9054332000000000  0.5000000000000000  0.7297975900000000   0.8436486500000000  0.0000000000000000  0.4542789600000000   0.1563513500000000  0.0000000000000000  0.5457210400000000   0.0945668000000000  0.5000000000000000  0.2702024100000000   0.4054332000000000  0.0000000000000000  0.7297975900000000   0.3436486500000000  0.5000000000000000  0.4542789600000000   0.6563513500000000  0.5000000000000000  0.5457210400000000   0.5945668000000000  0.0000000000000000  0.2702024100000000   0.0637438300000000  0.2633381300000000  0.1815782100000000   0.8948300900000000  0.2407629900000000  0.4178192300000000   0.1051699100000000  0.2407629900000000  0.5821807700000000   0.7916671700000000  0.7498606800000001  0.1187034900000000   0.5930622000000000  0.5000000000000000  0.9987362100000000   0.5950501900000000  0.0000000000000000  0.9998840800000000   0.8548182300000000  0.0000000000000000  0.5926829600000000   0.1451817700000000  0.0000000000000000  0.4073170400000000   0.9362561700000001  0.2633381300000000  0.8184217900000000   0.0301245200000000  0.5000000000000000  0.3567872700000000   0.9362561700000001  0.7366618700000001  0.8184217900000000   0.7221589600000000  0.0000000000000000  0.3450257300000000   0.2083328300000000  0.2501393200000000  0.8812965100000000   0.4049498100000000  0.0000000000000000  0.0001159200000000   0.2083328300000000  0.7498606800000001  0.8812965100000000   0.9698754800000000  0.5000000000000000  0.6432127300000000   0.4069378000000000  0.5000000000000000  0.0012637900000000   0.7916671700000000  0.2501393200000000  0.1187034900000000   0.1051699100000000  0.7592370100000000  0.5821807700000000   0.2778410400000000  0.0000000000000000  0.6549742700000001   0.8948300900000000  0.7592370100000000  0.4178192300000000   0.0637438300000000  0.7366618700000001  0.1815782100000000   0.5637438299999999  0.7633381299999999  0.1815782100000000   0.3948300900000000  0.7407629900000000  0.4178192300000000   0.6051699100000000  0.7407629900000000  0.5821807700000000   0.2916671700000000  0.2498606800000000  0.1187034900000000   0.0930622000000000  0.0000000000000000  0.9987362100000000   0.0950501900000000  0.5000000000000000  0.9998840800000000   0.3548182300000000  0.5000000000000000  0.5926829600000000   0.6451817700000000  0.5000000000000000  0.4073170400000000   0.4362561700000000  0.7633381299999999  0.8184217900000000   0.5301245200000000  0.0000000000000000  0.3567872700000000   0.4362561700000000  0.2366618700000000  0.8184217900000000   0.2221589600000000  0.5000000000000000  0.3450257300000000   0.7083328300000000  0.7501393199999999  0.8812965100000000   0.9049498100000000  0.5000000000000000  0.0001159200000000   0.7083328300000000  0.2498606800000000  0.8812965100000000   0.4698754800000000  0.0000000000000000  0.6432127300000000   0.9069378000000000  0.0000000000000000  0.0012637900000000   0.2916671700000000  0.7501393199999999  0.1187034900000000   0.6051699100000000  0.2592370100000000  0.5821807700000000   0.7778410400000000  0.5000000000000000  0.6549742700000001   0.3948300900000000  0.2592370100000000  0.4178192300000000   0.5637438299999999  0.2366618700000000  0.1815782100000000vasp-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     4     2 0.000 0.000 0.000