# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/85397d0d-25e9-41b5-b9c0-5540a80eb2a3/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 Sr8Si2PtO14 / C2 (5) / materials id 561245](https://mdr.nims.go.jp/datasets/62d9d59c-8a1a-4949-970e-b1b3e8631e00)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   4</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </c></rc>    <rc><c>  56</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 Si Pt O   1.0    19.3137915000000007    0.0000000000000000    0.0007552000000000     0.0000000000000000    5.7007771900000002    0.0000000000000000    -2.8826598500000000    0.0000000000000000    6.5529177699999996 Sr Si Pt O  16   4   2  28Direct   0.0227415300000000  0.5030821300000000  0.2447802600000000   0.4079392900000000  0.4835069600000000  0.2742896900000000   0.3333291200000000  0.5033441599999999  0.6620628300000000   0.1851667100000000  0.4986477900000000  0.0794612800000000   0.4772584700000000  0.0030821300000000  0.7552197400000000   0.1666708800000000  0.0033441600000000  0.3379371700000000   0.0920607100000000  0.9835069600000000  0.7257103100000000   0.3148332900000000  0.9986477900000000  0.9205387200000000   0.5227415300000000  0.0030821300000000  0.2447802600000000   0.9079392900000000  0.9835069600000000  0.2742896900000000   0.8333291200000000  0.0033441600000000  0.6620628300000000   0.6851667100000001  0.9986477900000000  0.0794612800000000   0.9772584700000000  0.5030821300000000  0.7552197400000000   0.6666708800000001  0.5033441599999999  0.3379371700000000   0.5920607099999999  0.4835069600000000  0.7257103100000000   0.8148332899999999  0.4986477900000000  0.9205387200000000   0.3281746600000000  0.9800211200000000  0.3628143300000000   0.1718253400000000  0.4800211200000000  0.6371856700000000   0.8281746600000000  0.4800211200000000  0.3628143300000000   0.6718253400000000  0.9800211200000000  0.6371856700000000   0.0000000000000000  0.0035318800000000  0.0000000000000000   0.5000000000000000  0.5035318799999999  0.0000000000000000   0.3034957900000000  0.7042512200000000  0.3066426700000000   0.0798089600000000  0.2419207100000000  0.0192851300000000   0.4123969900000000  0.0257550300000000  0.3638782500000000   0.4617544600000000  0.5073443600000000  0.6828907799999999   0.3260396000000000  0.0359095500000000  0.5847265800000000   0.1739604000000000  0.5359095500000000  0.4152734200000000   0.4201910400000000  0.7419207100000000  0.9807148700000000   0.2330416200000000  0.6509647500000000  0.8107855800000000   0.1965042100000000  0.2042512200000000  0.6933573300000000   0.4200032200000000  0.2632279900000000  0.9810867800000000   0.0382455400000000  0.0073443600000000  0.3171092200000000   0.0799967800000000  0.7632279900000000  0.0189132200000000   0.2669583800000000  0.1509647500000000  0.1892144200000000   0.0876030100000000  0.5257550300000000  0.6361217500000000   0.8034957899999999  0.2042512200000000  0.3066426700000000   0.5798089600000000  0.7419207100000000  0.0192851300000000   0.9123969900000000  0.5257550300000000  0.3638782500000000   0.9617544600000000  0.0073443600000000  0.6828907799999999   0.8260396000000000  0.5359095500000000  0.5847265800000000   0.6739604000000000  0.0359095500000000  0.4152734200000000   0.9201910400000000  0.2419207100000000  0.9807148700000000   0.7330416200000001  0.1509647500000000  0.8107855800000000   0.6965042100000001  0.7042512200000000  0.6933573300000000   0.9200032200000000  0.7632279900000000  0.9810867800000000   0.5382455400000000  0.5073443600000000  0.3171092200000000   0.5799967800000000  0.2632279900000000  0.0189132200000000   0.7669583799999999  0.6509647500000000  0.1892144200000000   0.5876030100000000  0.0257550300000000  0.6361217500000000vasp-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     3     3 0.000 0.000 0.000