# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/92497113-0dbb-4e84-9b2c-e71875c05775/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 La2Ti2O7 / P2_1 (4) / materials id 559768](https://mdr.nims.go.jp/datasets/16808735-f318-4ec6-a542-c815712aba6b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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 La Ti O   1.0     7.7451621599999996    0.0000000000000000   -0.0001995300000000     0.0000000000000000    5.5148415399999999    0.0000000000000000    -1.9434655400000000    0.0000000000000000   12.8806683799999995 La Ti O   8   8  28Direct   0.6469727599999999  0.6517931400000000  0.0790840900000000   0.3530272400000000  0.1517931400000000  0.9209159099999999   0.1496507000000000  0.7040991500000000  0.1123657900000000   0.2729208700000000  0.7382093599999999  0.5965546600000000   0.7795938200000000  0.7452773699999999  0.6160006600000000   0.8503493000000000  0.2040991500000000  0.8876342100000000   0.2204061800000000  0.2452773700000000  0.3839993400000000   0.7270791300000000  0.2382093600000000  0.4034453400000000   0.9176979300000000  0.2040243800000000  0.1743979500000000   0.5313505300000000  0.2329797200000000  0.6182634300000001   0.9726492600000000  0.7344402200000000  0.3798459100000000   0.4239927900000000  0.2091394600000000  0.1785159300000000   0.4686494700000000  0.7329797200000000  0.3817365700000000   0.0273507400000000  0.2344402200000000  0.6201540900000000   0.0823020700000000  0.7040243800000000  0.8256020500000000   0.5760072100000000  0.7091394600000001  0.8214840700000000   0.3760968500000000  0.4291809200000000  0.0698084000000000   0.6239031500000001  0.9291809200000000  0.9301916000000000   0.6742553499999999  0.2898337500000000  0.1962755500000000   0.4717322300000000  0.0451377800000000  0.3147835600000000   0.0950956100000000  0.9174842200000000  0.9397992100000000   0.2270291100000000  0.8106846700000000  0.4079325100000000   0.3918301700000000  0.5322792100000000  0.2734634800000000   0.4151059800000000  0.9453047100000000  0.0915216400000000   0.0255539800000000  0.4738144000000000  0.4807712200000000   0.9744460200000000  0.9738144000000000  0.5192287799999999   0.8814069500000000  0.9272292500000000  0.1040374100000000   0.5282677700000000  0.5451377800000000  0.6852164400000000   0.8274313799999999  0.6610849599999999  0.8079919500000000   0.4651283800000000  0.4742349900000000  0.4827288600000000   0.9371683500000000  0.0499610100000000  0.3163206800000000   0.7729708900000000  0.3106846700000000  0.5920674900000000   0.6081698300000000  0.0322792100000000  0.7265365200000000   0.1185930500000000  0.4272292500000000  0.8959625900000000   0.2767200300000000  0.1940917000000000  0.6075467600000000   0.0054885600000000  0.0386156400000000  0.7298074999999999   0.5348716200000000  0.9742349900000000  0.5172711400000001   0.1725686200000000  0.1610849600000000  0.1920080500000000   0.0628316500000000  0.5499610100000000  0.6836793200000000   0.5848940200000000  0.4453047100000000  0.9084783600000000   0.9049043900000000  0.4174842200000000  0.0602007900000000   0.7232799700000000  0.6940917000000000  0.3924532400000000   0.3257446500000000  0.7898337500000000  0.8037244500000000   0.9945114400000000  0.5386156400000000  0.2701925000000000vasp-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