# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bac3f5a6-f7d2-4a22-aed2-a34ccb1bd687/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 PbSeO3 / P2_1/c (14) / materials id 630329](https://mdr.nims.go.jp/datasets/d66508f2-742d-4d86-a37c-f41ed40c7f6d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  48</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 Pb Se O   1.0     9.1254874499999996    0.0000000000000000   -0.0288266900000000     0.0000000000000000    8.0285942699999993    0.0000000000000000    -1.9956677899999999    0.0000000000000000    8.5704925500000009 Pb Se O   8   8  24Direct   0.6029008600000000  0.1793409300000000  0.7294183200000000   0.0077639600000000  0.1670453100000000  0.1749059100000000   0.9922360400000000  0.6670453100000000  0.3250940900000000   0.9922360400000000  0.8329546900000000  0.8250940900000000   0.3970991400000000  0.6793409300000000  0.7705816800000000   0.6029008600000000  0.3206590700000000  0.2294183200000000   0.0077639600000000  0.3329546900000000  0.6749059100000000   0.3970991400000000  0.8206590700000000  0.2705816800000000   0.3236669200000000  0.1024676600000000  0.9464325800000000   0.7980378000000000  0.4949895800000000  0.9456319800000000   0.7980378000000000  0.0050104200000000  0.4456319800000000   0.2019622000000000  0.9949895800000000  0.5543680200000001   0.6763330800000000  0.8975323400000000  0.0535674200000000   0.3236669200000000  0.3975323400000000  0.4464325800000000   0.2019622000000000  0.5050104200000001  0.0543680200000000   0.6763330800000000  0.6024676600000001  0.5535674200000000   0.6576016499999999  0.6602916800000000  0.3631882600000000   0.1296041800000000  0.8181899500000001  0.6244257400000000   0.6106275100000000  0.4497061800000000  0.8914139900000000   0.6584942400000000  0.1112269800000000  0.0336031300000000   0.6106275100000000  0.0502938200000000  0.3914139900000000   0.8422569799999999  0.0513945600000000  0.6439625000000000   0.3415057600000000  0.8887730200000000  0.9663968700000000   0.8697340200000000  0.6175027799999999  0.6273455800000001   0.3893724900000000  0.9497061800000000  0.6085860100000000   0.1302659800000000  0.1175027800000000  0.8726544199999999   0.3415057600000000  0.6112269800000000  0.4663968700000000   0.1577430200000000  0.9486054400000000  0.3560375000000000   0.6576016499999999  0.8397083200000000  0.8631882600000000   0.3423983500000000  0.3397083200000000  0.6368117400000000   0.1577430200000000  0.5513945600000000  0.8560375000000000   0.6584942400000000  0.3887730200000000  0.5336031299999999   0.8422569799999999  0.4486054400000000  0.1439625000000000   0.8697340200000000  0.8824972200000000  0.1273455800000000   0.8703958199999999  0.3181899500000000  0.8755742600000000   0.8703958199999999  0.1818100500000000  0.3755742600000000   0.1296041800000000  0.6818100499999999  0.1244257400000000   0.3893724900000000  0.5502938200000000  0.1085860100000000   0.3423983500000000  0.1602916800000000  0.1368117400000000   0.1302659800000000  0.3824972200000000  0.3726544200000000vasp-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