# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b6e8a7ea-3154-4d7e-9fd9-0415a579638d/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 Bi2Te4O11 / P2_1/c (14) / materials id 28990](https://mdr.nims.go.jp/datasets/e993cbbe-7c81-47d1-809f-e0e290fbb0c3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  88</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  16</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     6.9290942299999996    0.0000000000000000    0.0047356000000000     0.0000000000000000    7.9195769299999998    0.0000000000000000    -5.6917281900000001    0.0000000000000000   18.6590639699999983 O Te Bi  44  16   8Direct   0.4718842900000000  0.7326870599999999  0.6646715900000000   0.5281157100000000  0.2326870600000000  0.8353284100000000   0.5281157100000000  0.2673129400000000  0.3353284100000000   0.4718842900000000  0.7673129400000001  0.1646715900000000   0.6169606800000000  0.6033526100000000  0.3110631100000000   0.3830393200000000  0.1033526100000000  0.1889368900000000   0.3830393200000000  0.3966473900000000  0.6889368900000000   0.6169606800000000  0.8966473900000000  0.8110631100000000   0.6338291899999999  0.5159004000000000  0.4641832000000000   0.3661708100000000  0.0159004000000000  0.0358168000000000   0.3661708100000000  0.4840996000000000  0.5358168000000000   0.6338291899999999  0.9840996000000000  0.9641832000000000   0.2335846600000000  0.6672536499999999  0.3886300300000000   0.7664153400000000  0.1672536500000000  0.1113699700000000   0.7664153400000000  0.3327463500000000  0.6113699699999999   0.2335846600000000  0.8327463500000000  0.8886300300000000   0.7976032700000000  0.5328887099999999  0.7327943600000000   0.0886785100000000  0.5814699200000000  0.9565988700000000   0.9113214900000000  0.4185300800000000  0.0434011300000000   0.0886785100000000  0.9185300800000000  0.4565988700000000   0.2088346000000000  0.6527566200000000  0.7532896000000000   0.7911654000000000  0.1527566200000000  0.7467104000000000   0.7911654000000000  0.3472433800000000  0.2467104000000000   0.2088346000000000  0.8472433800000000  0.2532896000000000   0.4599871200000000  0.8330119100000000  0.5234100100000000   0.5400128799999999  0.3330119100000000  0.9765899900000000   0.5400128799999999  0.1669880900000000  0.4765899900000000   0.4599871200000000  0.6669880900000000  0.0234100100000000   0.9515457700000000  0.8335411400000000  0.0338101300000000   0.0484542300000000  0.3335411400000000  0.4661898700000000   0.0484542300000000  0.1664588600000000  0.9661898700000000   0.9515457700000000  0.6664588600000000  0.5338101300000000   0.6676776900000000  0.8454381300000000  0.4179201100000000   0.3323223100000000  0.3454381300000000  0.0820798900000000   0.3323223100000000  0.1545618700000000  0.5820798899999999   0.6676776900000000  0.6545618700000000  0.9179201100000000   0.9345313700000000  0.8528583000000001  0.6539086900000000   0.0654686300000000  0.3528583000000000  0.8460913100000000   0.0654686300000000  0.1471417000000000  0.3460913100000000   0.9345313700000000  0.6471416999999999  0.1539086900000000   0.7976032700000000  0.9671112900000000  0.2327943600000000   0.2023967300000000  0.4671112900000000  0.2672056400000000   0.2023967300000000  0.0328887100000000  0.7672056400000000   0.9113214900000000  0.0814699200000000  0.5434011300000000   0.8203429000000000  0.6411314000000000  0.4284290500000000   0.1796571000000000  0.1411314000000000  0.0715709500000000   0.1796571000000000  0.3588686000000000  0.5715709500000000   0.8203429000000000  0.8588686000000000  0.9284290500000000   0.4925519400000000  0.5901362500000000  0.7441316900000000   0.5074480600000000  0.0901362500000000  0.7558683100000000   0.5074480600000000  0.4098637500000000  0.2558683100000000   0.4925519400000000  0.9098637500000000  0.2441316900000000   0.3354035900000000  0.6159620100000001  0.9239674100000000   0.6645964100000000  0.1159620100000000  0.5760325900000001   0.6645964100000000  0.3840379900000000  0.0760325900000000   0.3354035900000000  0.8840379899999999  0.4239674100000000   0.0284449100000000  0.6616625000000000  0.2553131600000000   0.9715550900000000  0.1616625000000000  0.2446868400000000   0.9715550900000000  0.3383375000000000  0.7446868400000000   0.0284449100000000  0.8383375000000000  0.7553131600000000   0.6654476000000000  0.6130272999999999  0.5856614400000000   0.3345524000000000  0.1130273000000000  0.9143385600000000   0.3345524000000000  0.3869727000000000  0.4143385600000000   0.6654476000000000  0.8869727000000001  0.0856614400000000   0.1595613400000000  0.6185250300000000  0.0787450200000000   0.8404386600000000  0.1185250300000000  0.4212549800000000   0.8404386600000000  0.3814749700000000  0.9212549800000001   0.1595613400000000  0.8814749700000000  0.5787450199999999vasp-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     3     2     1 0.000 0.000 0.000