# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/55bba60b-863b-461b-b300-73cdb5ff580c/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 Te3(PbO4)2 / Cmcm (63) / materials id 21922](https://mdr.nims.go.jp/datasets/da9bdad4-eaf8-4ec2-91d2-5b9ae36766b7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     1 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>  36</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  24</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 Te Pb   1.0    19.5261062400000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.0651261400000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.7417573100000006 O Te Pb  96  36  24Direct   0.3332015400000000  0.3400659900000000  0.2500000000000000   0.1667984600000000  0.8400659900000000  0.2500000000000000   0.1667984600000000  0.1599340100000000  0.7500000000000000   0.3332015400000000  0.6599340100000000  0.7500000000000000   0.4268715300000000  0.9273562399999999  0.2500000000000000   0.0731284700000000  0.4273562400000000  0.2500000000000000   0.0731284700000000  0.5726437600000001  0.7500000000000000   0.4268715300000000  0.0726437600000000  0.7500000000000000   0.0731263500000000  0.0741930500000000  0.8834024300000000   0.4268736500000000  0.5741930500000000  0.6165975699999999   0.4268736500000000  0.4258069500000000  0.3834024300000000   0.0731263500000000  0.9258069500000000  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0.5000000000000000  0.2937464500000000  0.0739340400000000   0.5000000000000000  0.2937464500000000  0.4260659600000000   0.5000000000000000  0.7062535500000000  0.5739340399999999   0.5000000000000000  0.7062535500000000  0.9260659600000000   0.5000000000000000  0.0985118100000000  0.2500000000000000   0.5000000000000000  0.9014881900000000  0.7500000000000000   0.1937622900000000  0.5038676700000000  0.2500000000000000   0.3062377100000000  0.0038676700000000  0.2500000000000000   0.3062377100000000  0.9961323300000000  0.7500000000000000   0.1937622900000000  0.4961323300000000  0.7500000000000000   0.1946741900000000  0.1297279500000000  0.5908308099999999   0.3053258100000000  0.6297279499999999  0.9091691900000000   0.3053258100000000  0.3702720500000000  0.0908308100000000   0.1946741900000000  0.8702720500000000  0.4091691900000000   0.3053258100000000  0.3702720500000000  0.4091691900000000   0.1946741900000000  0.8702720500000000  0.0908308100000000   0.1946741900000000  0.1297279500000000  0.9091691900000000   0.3053258100000000  0.6297279499999999  0.5908308099999999   0.6937622900000000  0.0038676700000000  0.2500000000000000   0.8062377100000000  0.5038676700000000  0.2500000000000000   0.8062377100000000  0.4961323300000000  0.7500000000000000   0.6937622900000000  0.9961323300000000  0.7500000000000000   0.6946741900000000  0.6297279499999999  0.5908308099999999   0.8053258100000000  0.1297279500000000  0.9091691900000000   0.8053258100000000  0.8702720500000000  0.0908308100000000   0.6946741900000000  0.3702720500000000  0.4091691900000000   0.8053258100000000  0.8702720500000000  0.4091691900000000   0.6946741900000000  0.3702720500000000  0.0908308100000000   0.6946741900000000  0.6297279499999999  0.9091691900000000   0.8053258100000000  0.1297279500000000  0.5908308099999999vasp-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     3     1 0.000 0.000 0.000