# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c57c1a0a-bdd7-4631-b0f7-ae72e9c2bf7b/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 Tm2Ti2O7 / P2_1 (4) / materials id 771323](https://mdr.nims.go.jp/datasets/b86a745d-d4b8-4579-bf7e-776d3ec59417)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </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 Tm Ti O   1.0     7.3799466899999997    0.0000000000000000   -0.0023183100000000     0.0000000000000000    5.2182508500000004    0.0000000000000000    -1.8790591400000001    0.0000000000000000   12.8361720899999998 Tm Ti O   8   8  28Direct   0.7357866600000000  0.2255627600000000  0.4275911300000000   0.6404932700000000  0.6407347299999999  0.0608206200000000   0.7860966800000000  0.7551534200000000  0.6356730100000000   0.8553714700000000  0.2205969900000000  0.8866459600000000   0.1446285300000000  0.7205969900000000  0.1133540400000000   0.2139033200000000  0.2551534200000000  0.3643269900000000   0.3595067300000000  0.1407347300000000  0.9391793800000000   0.2642133400000000  0.7255627600000000  0.5724088700000001   0.5706109200000000  0.7175987300000000  0.8209116400000001   0.5296331800000000  0.2324544100000000  0.6221393500000000   0.9100852699999999  0.2068634800000000  0.1712442600000000   0.9686145800000000  0.7328269900000000  0.3729920600000000   0.0313854200000000  0.2328269900000000  0.6270079399999999   0.0899147300000000  0.7068634800000000  0.8287557400000000   0.4703668200000000  0.7324544100000000  0.3778606500000000   0.4293890800000000  0.2175987300000000  0.1790883600000000   0.5054817500000000  0.5722189200000001  0.6774544400000000   0.5731955000000000  0.4334425600000000  0.9090233100000000   0.6719699600000000  0.3354568700000000  0.1824803100000000   0.7209927500000000  0.6402895200000001  0.3820474800000000   0.6431427000000001  0.9353844900000000  0.9328498700000000   0.5636238000000000  0.9549152700000000  0.5250507700000000   0.6328023500000000  0.0468627400000000  0.7344020600000001   0.8637173300000001  0.8969478000000000  0.1180206900000000   0.9198233700000000  0.0737987600000000  0.3234510600000000   0.8260753000000001  0.6127470500000001  0.8039543300000001   0.7725434100000000  0.3535912500000000  0.5903729200000001   0.9141148100000001  0.4120257900000000  0.0501799200000000   0.0493520100000000  0.4579611100000000  0.4729553500000000   0.0174733700000000  0.5442233800000000  0.2622755400000000   0.9825266300000000  0.0442233800000000  0.7377244600000000   0.9506479900000000  0.9579611099999999  0.5270446500000000   0.0858851900000000  0.9120257899999999  0.9498200800000000   0.2274565900000000  0.8535912500000000  0.4096270800000000   0.1739247000000000  0.1127470500000000  0.1960456700000000   0.0801766300000000  0.5737987600000001  0.6765489400000000   0.1362826700000000  0.3969478000000000  0.8819793100000000   0.3671976500000000  0.5468627400000000  0.2655979400000000   0.4363762000000000  0.4549152700000000  0.4749492300000000   0.3568573000000000  0.4353844900000000  0.0671501300000000   0.2790072500000000  0.1402895200000000  0.6179525200000000   0.3280300400000000  0.8354568700000000  0.8175196900000000   0.4268045000000000  0.9334425600000000  0.0909766900000000   0.4945182500000000  0.0722189200000000  0.3225455600000000vasp-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