# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8352fe3e-ec52-4036-af43-f1bd9bd6acd6/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 K4PbO3 / Pbca (61) / materials id 21949](https://mdr.nims.go.jp/datasets/d3213764-b4a8-485a-ad31-0119aaeac416)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  64</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </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 K Pb   1.0     6.5863125000000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.5774346000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.7284649799999983 O K Pb  24  32   8Direct   0.4587759900000000  0.8518468200000000  0.0669564000000000   0.9587759900000000  0.6481531800000000  0.9330436000000000   0.5412240100000000  0.3518468200000000  0.4330436000000000   0.0412240100000000  0.1481531800000000  0.5669564000000000   0.5412240100000000  0.1481531800000000  0.9330436000000000   0.0412240100000000  0.3518468200000000  0.0669564000000000   0.4587759900000000  0.6481531800000000  0.5669564000000000   0.9587759900000000  0.8518468200000000  0.4330436000000000   0.0408255600000000  0.8932900200000000  0.6577759300000000   0.5408255600000000  0.6067099800000000  0.3422240700000000   0.9591744400000000  0.3932900200000000  0.8422240700000000   0.4591744400000000  0.1067099800000000  0.1577759300000000   0.9591744400000000  0.1067099800000000  0.3422240700000000   0.4591744400000000  0.3932900200000000  0.6577759300000000   0.0408255600000000  0.6067099800000000  0.1577759300000000   0.5408255600000000  0.8932900200000000  0.8422240700000000   0.3878280400000000  0.9892763700000000  0.4006928300000000   0.8878280400000000  0.5107236300000000  0.5993071700000000   0.6121719600000000  0.4892763700000000  0.0993071700000000   0.1121719600000000  0.0107236300000000  0.9006928300000000   0.6121719600000000  0.0107236300000000  0.5993071700000000   0.1121719600000000  0.4892763700000000  0.4006928300000000   0.3878280400000000  0.5107236300000000  0.9006928300000000   0.8878280400000000  0.9892763700000000  0.0993071700000000   0.4454176900000000  0.8773152300000000  0.7004791800000000   0.9454176900000000  0.6226847700000000  0.2995208200000000   0.5545823100000000  0.3773152300000000  0.7995208200000000   0.0545823100000000  0.1226847700000000  0.2004791800000000   0.5545823100000000  0.1226847700000000  0.2995208200000000   0.0545823100000000  0.3773152300000000  0.7004791800000000   0.4454176900000000  0.6226847700000000  0.2004791800000000   0.9454176900000000  0.8773152300000000  0.7995208200000000   0.2675426900000000  0.6896186000000000  0.4432506400000000   0.7675426900000000  0.8103814000000000  0.5567493600000000   0.7324573100000000  0.1896186000000000  0.0567493600000000   0.2324573100000000  0.3103814000000000  0.9432506400000000   0.7324573100000000  0.3103814000000000  0.5567493600000000   0.2324573100000000  0.1896186000000000  0.4432506400000000   0.2675426900000000  0.8103814000000000  0.9432506400000000   0.7675426900000000  0.6896186000000000  0.0567493600000000   0.2471788600000000  0.5545238900000000  0.0340706200000000   0.7471788600000000  0.9454761100000000  0.9659293799999999   0.7528211400000000  0.0545238900000000  0.4659293800000000   0.2528211400000000  0.4454761100000000  0.5340706200000001   0.7528211400000000  0.4454761100000000  0.9659293799999999   0.2528211400000000  0.0545238900000000  0.0340706200000000   0.2471788600000000  0.9454761100000000  0.5340706200000001   0.7471788600000000  0.5545238900000000  0.4659293800000000   0.1282239400000000  0.6697405400000001  0.6505186300000000   0.6282239400000000  0.8302594599999999  0.3494813700000000   0.8717760600000000  0.1697405400000000  0.8494813700000000   0.3717760600000000  0.3302594600000000  0.1505186300000000   0.8717760600000000  0.3302594600000000  0.3494813700000000   0.3717760600000000  0.1697405400000000  0.6505186300000000   0.1282239400000000  0.8302594599999999  0.1505186300000000   0.6282239400000000  0.6697405400000001  0.8494813700000000   0.1135628700000000  0.5616085800000000  0.8446276699999999   0.6135628700000000  0.9383914200000000  0.1553723300000000   0.8864371300000000  0.0616085800000000  0.6553723300000001   0.3864371300000000  0.4383914200000000  0.3446276700000000   0.8864371300000000  0.4383914200000000  0.1553723300000000   0.3864371300000000  0.0616085800000000  0.8446276699999999   0.1135628700000000  0.9383914200000000  0.3446276700000000   0.6135628700000000  0.5616085800000000  0.6553723300000001vasp-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     1 0.000 0.000 0.000