# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/56046d11-4e6b-4a29-91cb-e36b2ff0d2b1/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 Pb(IO3)2 / Pbcn (60) / materials id 28857](https://mdr.nims.go.jp/datasets/043b6462-a8eb-422c-b0fc-5992c72a6059)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </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 I Pb   1.0    16.7583078999999984    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4616622499999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9424476300000002 O I Pb  24   8   4Direct   0.3856520100000000  0.5859887400000000  0.9316890799999999   0.6143479900000000  0.5859887400000000  0.5683109200000001   0.1143479900000000  0.9140112600000000  0.4316890800000000   0.8856520100000000  0.9140112600000000  0.0683109200000000   0.6143479900000000  0.4140112600000000  0.0683109200000000   0.3856520100000000  0.4140112600000000  0.4316890800000000   0.8856520100000000  0.0859887400000000  0.5683109200000001   0.1143479900000000  0.0859887400000000  0.9316890799999999   0.2894376700000000  0.0067910200000000  0.8571018300000000   0.7105623300000000  0.0067910200000000  0.6428981700000000   0.2105623300000000  0.4932089800000000  0.3571018300000000   0.7894376700000000  0.4932089800000000  0.1428981700000000   0.0700599300000000  0.3966087200000000  0.6042456500000000   0.9299400700000000  0.3966087200000000  0.8957543500000000   0.4299400700000000  0.1033912800000000  0.1042456500000000   0.5700599300000000  0.1033912800000000  0.3957543500000000   0.9299400700000000  0.6033912800000000  0.3957543500000000   0.0700599300000000  0.6033912800000000  0.1042456500000000   0.5700599300000000  0.8966087200000000  0.8957543500000000   0.4299400700000000  0.8966087200000000  0.6042456500000000   0.2105623300000000  0.5067910200000000  0.8571018300000000   0.7894376700000000  0.5067910200000000  0.6428981700000000   0.2894376700000000  0.9932089800000000  0.3571018300000000   0.7105623300000000  0.9932089800000000  0.1428981700000000   0.3357556600000000  0.7519625200000000  0.6981410100000001   0.6642443400000000  0.7519625200000000  0.8018589899999999   0.1642443400000000  0.7480374800000000  0.1981410100000000   0.8357556600000000  0.7480374800000000  0.3018589900000000   0.6642443400000000  0.2480374800000000  0.3018589900000000   0.3357556600000000  0.2480374800000000  0.1981410100000000   0.8357556600000000  0.2519625200000000  0.8018589899999999   0.1642443400000000  0.2519625200000000  0.6981410100000001   0.5000000000000000  0.7522079200000000  0.2500000000000000   0.0000000000000000  0.7477920800000000  0.7500000000000000   0.5000000000000000  0.2477920800000000  0.7500000000000000   0.0000000000000000  0.2522079200000000  0.2500000000000000vasp-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     4     3 0.000 0.000 0.000