# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e538a1ac-1c1f-4c65-ba54-0124b86f59ef/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 Ca2Pt3O8 / R-3m (166) / materials id 8710](https://mdr.nims.go.jp/datasets/2fbda767-eba9-42ec-bca7-1291c6463ea3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   9</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 Ca Pt   1.0     6.2288404000000002    0.0000000000000000    0.0000000000000000    -3.1144202000000001    5.3943340299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.2003013800000009 O Ca Pt  24   6   9Direct   0.6666666700000000  0.3333333300000000  0.7287695900000000   0.6666666700000000  0.3333333300000000  0.9378970800000000   0.1486739500000000  0.8513260499999999  0.7381743800000000   0.1486739500000000  0.2973479200000000  0.7381743800000000   0.7026520800000000  0.8513260499999999  0.7381743800000000   0.1846593800000000  0.3693187500000000  0.9284922900000000   0.1846593800000000  0.8153406200000000  0.9284922900000000   0.6306812500000001  0.8153406200000000  0.9284922900000000   0.3333333300000000  0.6666666700000000  0.0621029200000000   0.3333333300000000  0.6666666700000000  0.2712304100000000   0.8153406200000000  0.1846593800000000  0.0715077100000000   0.8153406200000000  0.6306812500000001  0.0715077100000000   0.3693187500000000  0.1846593800000000  0.0715077100000000   0.8513260499999999  0.7026520800000000  0.2618256200000000   0.8513260499999999  0.1486739500000000  0.2618256200000000   0.2973479200000000  0.1486739500000000  0.2618256200000000   0.0000000000000000  0.0000000000000000  0.3954362500000000   0.0000000000000000  0.0000000000000000  0.6045637500000001   0.4820072900000000  0.5179927100000000  0.4048410500000000   0.4820072900000000  0.9640145800000000  0.4048410500000000   0.0359854200000000  0.5179927100000000  0.4048410500000000   0.5179927100000000  0.0359854200000000  0.5951589500000001   0.5179927100000000  0.4820072900000000  0.5951589500000001   0.9640145800000000  0.4820072900000000  0.5951589500000001   0.3333333300000000  0.6666666700000000  0.8112148000000000   0.0000000000000000  0.0000000000000000  0.8554518600000001   0.0000000000000000  0.0000000000000000  0.1445481400000000   0.6666666700000000  0.3333333300000000  0.1887852000000000   0.6666666700000000  0.3333333300000000  0.4778814700000000   0.3333333300000000  0.6666666700000000  0.5221185300000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.1666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.8333333300000000  0.3333333300000000   0.1666666700000000  0.8333333300000000  0.3333333300000000   0.8333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.1666666700000000  0.6666666700000000   0.8333333300000000  0.1666666700000000  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     4     4     1 0.000 0.000 0.000