# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8e1107db-461d-402c-85a5-e328299f29e3/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 Sr4PtO6 / R-3c (167) / materials id 4598](https://mdr.nims.go.jp/datasets/b7f6f5f6-e036-4008-b99d-26142b1dd6b5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   6</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </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 Sr Pt   1.0     9.6963126299999995    0.0000000000000000    0.0000000000000000    -4.8481563200000002    8.3972530699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.8602414300000003 O Sr Pt  36  24   6Direct   0.9731223200000000  0.8144098600000000  0.6000304700000000   0.8412875399999999  0.0268776800000000  0.6000304700000000   0.1855901400000000  0.1587124600000000  0.6000304700000000   0.3602110100000000  0.5079542000000000  0.5666362000000000   0.1477431900000000  0.6397889900000000  0.5666362000000000   0.4920458000000000  0.8522568100000000  0.5666362000000000   0.0268776800000000  0.1855901400000000  0.3999695300000000   0.1587124600000000  0.9731223200000000  0.3999695300000000   0.8144098600000000  0.8412875399999999  0.3999695300000000   0.6397889900000000  0.4920458000000000  0.4333638000000000   0.5079542000000000  0.1477431900000000  0.4333638000000000   0.8522568100000000  0.3602110100000000  0.4333638000000000   0.6397889900000000  0.1477431900000000  0.9333638000000000   0.5079542000000000  0.3602110100000000  0.9333638000000000   0.8522568100000000  0.4920458000000000  0.9333638000000000   0.0268776800000000  0.8412875399999999  0.8999695300000000   0.8144098600000000  0.9731223200000000  0.8999695300000000   0.1587124600000000  0.1855901400000000  0.8999695300000000   0.6935443400000000  0.5189234700000001  0.7333028600000000   0.8253791300000000  0.3064556600000000  0.7333028600000000   0.4810765300000000  0.1746208700000000  0.7333028600000000   0.3064556600000000  0.8253791300000000  0.7666971400000000   0.1746208700000000  0.4810765300000000  0.7666971400000000   0.5189234700000001  0.6935443400000000  0.7666971400000000   0.3064556600000000  0.4810765300000000  0.2666971400000000   0.1746208700000000  0.6935443400000000  0.2666971400000000   0.5189234700000001  0.8253791300000000  0.2666971400000000   0.6935443400000000  0.1746208700000000  0.2333028600000000   0.4810765300000000  0.3064556600000000  0.2333028600000000   0.8253791300000000  0.5189234700000001  0.2333028600000000   0.3602110100000000  0.8522568100000000  0.0666362000000000   0.4920458000000000  0.6397889900000000  0.0666362000000000   0.1477431900000000  0.5079542000000000  0.0666362000000000   0.9731223200000000  0.1587124600000000  0.1000304700000000   0.8412875399999999  0.8144098600000000  0.1000304700000000   0.1855901400000000  0.0268776800000000  0.1000304700000000   0.3333333300000000  0.2990896900000000  0.4166666700000000   0.9657563600000000  0.6666666700000000  0.4166666700000000   0.7009103100000000  0.0342436400000000  0.4166666700000000   0.6666666700000000  0.7009103100000000  0.5833333300000000   0.0342436400000000  0.3333333300000000  0.5833333300000000   0.2990896900000000  0.9657563600000000  0.5833333300000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.6324230200000001  0.7500000000000000   0.6324230200000001  0.0000000000000000  0.7500000000000000   0.3675769800000000  0.3675769800000000  0.7500000000000000   0.3333333300000000  0.0342436400000000  0.9166666700000000   0.7009103100000000  0.6666666700000000  0.9166666700000000   0.9657563600000000  0.2990896900000000  0.9166666700000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.9657563600000000  0.0833333300000000   0.2990896900000000  0.3333333300000000  0.0833333300000000   0.0342436400000000  0.7009103100000000  0.0833333300000000   0.0000000000000000  0.3675769800000000  0.2500000000000000   0.3675769800000000  0.0000000000000000  0.2500000000000000   0.6324230200000001  0.6324230200000001  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-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