# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8b14843e-0b7b-46ae-a5d1-09688cb808ca/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 Tb2Ti2O7 / P2_1 (4) / materials id 779763](https://mdr.nims.go.jp/datasets/e422946e-f22e-46ef-b336-18361faec65f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  56</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/POSCAR-unitcell Tb Ti O   1.0     7.4713089300000002    0.0000000000000000    0.0020468200000000     0.0000000000000000    5.3043171400000002    0.0000000000000000    -1.9033477999999999    0.0000000000000000   12.8835110900000007 Tb Ti O   8   8  28Direct   0.6464403300000000  0.7720773400000001  0.1151040500000000   0.7151986500000000  0.2367581600000000  0.3682379400000000   0.1420977500000000  0.8511548300000000  0.0637839000000000   0.3535596700000000  0.2720773400000000  0.8848959500000000   0.2336003100000000  0.2601290300000000  0.4226874400000000   0.2848013500000000  0.7367581599999999  0.6317620600000000   0.7663996900000000  0.7601290300000000  0.5773125600000000   0.8579022500000000  0.3511548300000000  0.9362161000000000   0.5886312600000000  0.7849128400000001  0.8275240000000000   0.5302438900000002  0.2565021900000000  0.6254147900000000   0.0304365400000000  0.2574365500000000  0.6215130600000001   0.4697561100000000  0.7565021900000000  0.3745852100000000   0.4113687400000000  0.2849128400000000  0.1724760000000000   0.0708759100000000  0.7747105300000000  0.8205147699999999   0.9695634600000000  0.7574365500000000  0.3784869400000000   0.9291240900000000  0.2747105300000000  0.1794852300000000   0.9432113600000001  0.0293625900000000  0.4763300900000000   0.8711207300000000  0.9456713200000000  0.2672895300000000   0.4864522100000000  0.4461216500000000  0.7356034600000000   0.5756657100000000  0.9222217000000000  0.6778622000000001   0.5878321500000000  0.5790062499999999  0.9469605400000000   0.6733281099999999  0.3676498100000000  0.1949238200000000   0.6332782600000000  0.0866793700000000  0.8836680700000000   0.7272932599999999  0.6467871800000000  0.4087959900000000   0.4560383700000000  0.5267797500000000  0.5253796100000000   0.5135477899999998  0.9461216500000000  0.2643965400000000   0.5439616300000000  0.0267797500000000  0.4746203900000000   0.4121678500000000  0.0790062500000000  0.0530394600000000   0.1380485500000000  0.5574938899999999  0.9315096500000000   0.3266718900000000  0.8676498100000000  0.8050761800000000   0.2727067400000000  0.1467871800000000  0.5912040100000000   0.1729136400000000  0.1659513600000000  0.1873052200000000   0.2214619400000000  0.8350141900000000  0.3847543100000000   0.0746081200000000  0.0543092800000000  0.9074727900000000   0.3667217400000000  0.5866793699999999  0.1163319300000000   0.0115090100000000  0.9243189100000000  0.6789229100000000   0.4243342900000000  0.4222217000000000  0.3221378000000000   0.0567886400000000  0.5293625900000001  0.5236699100000000   0.1288792700000000  0.4456713200000000  0.7327104700000000   0.7785380600000000  0.3350141900000000  0.6152456900000001   0.8619514500000001  0.0574938900000000  0.0684903500000000   0.8270863600000000  0.6659513600000000  0.8126947799999999   0.9253918800000001  0.5543092800000000  0.0925272100000000   0.9884909900000000  0.4243189100000000  0.3210770900000000vasp-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     4     2 0.000 0.000 0.000