# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fa6b8139-efee-489d-b79c-48212afe9732/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 BiTeIO3 / P2_1/c (14) / materials id 559332](https://mdr.nims.go.jp/datasets/3b91b45f-af2d-4097-a61c-ceb5d29dcef7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 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>  16</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Bi Te I O   1.0     9.1298740800000004    0.0000000000000000    0.0348333500000000     0.0000000000000000    6.9995694799999999    0.0000000000000000    -2.1062372599999999    0.0000000000000000    7.6162408099999999 Bi Te I O   4   4   4  12Direct   0.4083905200000000  0.1346513200000000  0.6752597700000000   0.5916094800000000  0.8653486800000000  0.3247402300000000   0.5916094800000000  0.6346513200000000  0.8247402300000000   0.4083905200000000  0.3653486800000000  0.1752597700000000   0.2599976900000000  0.8134579300000000  0.9901189400000000   0.7400023099999999  0.1865420700000000  0.0098810600000000   0.2599976900000000  0.6865420700000000  0.4901189400000000   0.7400023099999999  0.3134579300000000  0.5098810600000000   0.1317704300000000  0.3480325600000000  0.8466428100000000   0.1317704300000000  0.1519674400000000  0.3466428100000000   0.8682295700000000  0.6519674400000000  0.1533571900000000   0.8682295700000000  0.8480325600000000  0.6533571899999999   0.6129215000000000  0.5069271000000000  0.3788334100000000   0.4383195500000000  0.6513806400000000  0.0318848200000000   0.5616804500000000  0.1513806400000000  0.4681151800000000   0.7123323100000001  0.1259661400000000  0.2369070900000000   0.3870785000000000  0.0069271000000000  0.1211665900000000   0.5616804500000000  0.3486193600000000  0.9681151800000000   0.6129215000000000  0.9930729000000000  0.8788334100000000   0.2876676900000000  0.6259661400000001  0.2630929100000000   0.4383195500000000  0.8486193600000000  0.5318848199999999   0.3870785000000000  0.4930729000000000  0.6211665900000001   0.2876676900000000  0.8740338599999999  0.7630929100000000   0.7123323100000001  0.3740338600000000  0.7369070900000000vasp-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     3     3 0.000 0.000 0.000