# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cdecde33-578c-4254-8053-835568d111bd/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 Bi2TeO5 / Aem2 (39) / materials id 23334](https://mdr.nims.go.jp/datasets/b0677255-e0b3-4ddb-aafb-a8b9ddc2233d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  32</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 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 O Te Bi   1.0    11.4063349100000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.4276331999999989    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5116269200000003 O Te Bi  40   8  16Direct   0.2108141800000000  0.1580136500000000  0.7185395100000000   0.7891858200000000  0.3419863500000000  0.2185395100000000   0.7891858200000000  0.1580136500000000  0.2185395100000000   0.2108141800000000  0.3419863500000000  0.7185395100000000   0.4893800500000000  0.1622992000000000  0.2914046000000000   0.5106199499999999  0.3377008000000000  0.7914046000000000   0.5106199499999999  0.1622992000000000  0.7914046000000000   0.4893800500000000  0.3377008000000000  0.2914046000000000   0.7038599600000000  0.2500000000000000  0.6378084600000000   0.2961400400000000  0.2500000000000000  0.1378084600000000   0.0612403300000000  0.1478711300000000  0.2876706100000000   0.9387596700000000  0.3521288700000000  0.7876706099999999   0.2558706800000000  0.4602257100000000  0.3558633700000000   0.7441293200000000  0.0397742900000000  0.8558633700000000   0.7441293200000000  0.4602257100000000  0.8558633700000000   0.2558706800000000  0.0397742900000000  0.3558633700000000   0.5000000000000000  0.0000000000000000  0.7414488000000000   0.5000000000000000  0.0000000000000000  0.2414488000000000   0.0612403300000000  0.3521288700000000  0.2876706100000000   0.9387596700000000  0.1478711300000000  0.7876706099999999   0.2108141800000000  0.6580136500000000  0.2185395100000000   0.7891858200000000  0.8419863500000000  0.7185395100000000   0.7891858200000000  0.6580136500000000  0.7185395100000000   0.2108141800000000  0.8419863500000000  0.2185395100000000   0.4893800500000000  0.6622992000000000  0.7914046000000000   0.5106199499999999  0.8377008000000000  0.2914046000000000   0.5106199499999999  0.6622992000000000  0.2914046000000000   0.4893800500000000  0.8377008000000000  0.7914046000000000   0.7038599600000000  0.7500000000000000  0.1378084600000000   0.2961400400000000  0.7500000000000000  0.6378084600000000   0.0612403300000000  0.6478711300000000  0.7876706099999999   0.9387596700000000  0.8521288700000000  0.2876706100000000   0.2558706800000000  0.9602257100000000  0.8558633700000000   0.7441293200000000  0.5397742900000000  0.3558633700000000   0.7441293200000000  0.9602257100000000  0.3558633700000000   0.2558706800000000  0.5397742900000000  0.8558633700000000   0.5000000000000000  0.5000000000000000  0.2414488000000000   0.5000000000000000  0.5000000000000000  0.7414488000000000   0.0612403300000000  0.8521288700000000  0.7876706099999999   0.9387596700000000  0.6478711300000000  0.2876706100000000   0.1273366900000000  0.0800967000000000  0.5336361500000000   0.8726633100000000  0.4199033000000000  0.0336361500000000   0.8726633100000000  0.0800967000000000  0.0336361500000000   0.1273366900000000  0.4199033000000000  0.5336361500000000   0.1273366900000000  0.5800967000000000  0.0336361500000000   0.8726633100000000  0.9199033000000000  0.5336361500000000   0.8726633100000000  0.5800967000000000  0.5336361500000000   0.1273366900000000  0.9199033000000000  0.0336361500000000   0.6149479500000000  0.2500000000000000  0.0011743500000000   0.3850520500000000  0.2500000000000000  0.5011743500000000   0.8743583699999999  0.2500000000000000  0.5068398300000000   0.1256416300000000  0.2500000000000000  0.0068398300000000   0.3886637800000000  0.0846071200000000  0.0228000800000000   0.6113362200000000  0.4153928800000000  0.5228000800000000   0.6113362200000000  0.0846071200000000  0.5228000800000000   0.3886637800000000  0.4153928800000000  0.0228000800000000   0.6149479500000000  0.7500000000000000  0.5011743500000000   0.3850520500000000  0.7500000000000000  0.0011743500000000   0.8743583699999999  0.7500000000000000  0.0068398300000000   0.1256416300000000  0.7500000000000000  0.5068398300000000   0.3886637800000000  0.5846071200000000  0.5228000800000000   0.6113362200000000  0.9153928800000000  0.0228000800000000   0.6113362200000000  0.5846071200000000  0.0228000800000000   0.3886637800000000  0.9153928800000000  0.5228000800000000vasp-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     1     4 0.000 0.000 0.000