# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/502c200f-4b58-4ef1-bb44-499443775350/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 ZnP2PbO7 / P2_1/c (14) / materials id 17924](https://mdr.nims.go.jp/datasets/18c36ab2-efe7-40ae-b83c-a29e933f81e0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>   8</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 P Zn Pb   1.0     5.3284695199999996    0.0000000000000000   -0.0058345900000000     0.0000000000000000    8.2807790400000005    0.0000000000000000    -5.2588824299999999    0.0000000000000000   12.8727124800000006 O P Zn Pb  28   8   4   4Direct   0.8196444400000000  0.4411010800000000  0.8005063600000000   0.1803555600000000  0.9411010800000000  0.6994936400000000   0.1803555600000000  0.5588989200000001  0.1994936400000000   0.8196444400000000  0.0588989200000000  0.3005063600000000   0.5189079000000000  0.6424265300000001  0.8466451300000000   0.4810921000000000  0.1424265300000000  0.6533548700000000   0.4810921000000000  0.3575734700000000  0.1533548700000000   0.5189079000000000  0.8575734699999999  0.3466451300000000   0.3220790400000000  0.3810757700000000  0.7621092700000001   0.6779209600000000  0.8810757700000000  0.7378907299999999   0.6779209600000000  0.6189242300000000  0.2378907300000000   0.3220790400000000  0.1189242300000000  0.2621092700000000   0.7179984100000000  0.0979917700000000  0.8986704200000000   0.2820015900000000  0.5979917699999999  0.6013295800000000   0.2820015900000000  0.9020082300000000  0.1013295800000000   0.7179984100000000  0.4020082300000000  0.3986704200000000   0.8879771000000000  0.3123513700000000  0.5882847000000000   0.1120229000000000  0.8123513700000000  0.9117153000000000   0.1120229000000000  0.6876486300000000  0.4117153000000000   0.8879771000000000  0.1876486300000000  0.0882847000000000   0.6653817399999999  0.1135262200000000  0.4484636800000000   0.3346182600000000  0.6135262200000000  0.0515363200000000   0.3346182600000000  0.8864737800000000  0.5515363200000001   0.6653817399999999  0.3864737800000000  0.9484636800000000   0.3745359800000000  0.3340301700000000  0.4788440400000000   0.6254640200000000  0.8340301700000000  0.0211559600000000   0.6254640200000000  0.6659698300000000  0.5211559600000000   0.3745359800000000  0.1659698300000000  0.9788440400000000   0.6589861000000000  0.1992757300000000  0.9806683200000000   0.6589861000000000  0.3007242700000000  0.4806683200000000   0.3410139000000000  0.8007242700000000  0.0193316800000000   0.3410139000000000  0.6992757300000000  0.5193316800000001   0.5824530000000000  0.4654084000000000  0.8349331600000001   0.5824530000000000  0.0345916000000000  0.3349331600000000   0.4175470000000000  0.5345915999999999  0.1650668400000000   0.4175470000000000  0.9654084000000001  0.6650668399999999   0.7260119700000001  0.6496842500000000  0.3945960900000000   0.2739880300000000  0.3503157500000000  0.6054039099999999   0.7260119700000001  0.8503157500000000  0.8945960900000000   0.2739880300000000  0.1496842500000000  0.1054039100000000   0.0157501000000000  0.6716509300000000  0.7214702300000000   0.9842499000000000  0.1716509300000000  0.7785297700000000   0.9842499000000000  0.3283490700000000  0.2785297700000000   0.0157501000000000  0.8283490700000000  0.2214702300000000vasp-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     2     2 0.000 0.000 0.000