# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b6d018c4-b461-4304-854b-9dbba0050e53/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 Li6Ti2O7 / C2/c (15) / materials id 772055](https://mdr.nims.go.jp/datasets/20586f29-4683-4724-b5d0-1dec0884d19b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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 = 648.744200     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 Li Ti O   1.0     9.9378641299999995    0.0000000000000000    0.0121016900000000     0.0000000000000000    5.7128269700000001    0.0000000000000000    -1.8771018900000001    0.0000000000000000    9.4518292699999993 Li Ti O  24   8  28Direct   0.2963161200000000  0.6263289500000000  0.1140879000000000   0.2963161200000000  0.3736710500000000  0.6140879000000000   0.0648548200000000  0.8569653600000000  0.0981273100000000   0.0701977700000000  0.3993385400000000  0.1107331300000000   0.0648548200000000  0.1430346400000000  0.5981273100000000   0.0701977700000000  0.6006614600000000  0.6107331300000001   0.4298022300000000  0.8993385400000000  0.3892668700000000   0.4351451800000000  0.3569653600000000  0.4018726900000000   0.4298022300000000  0.1006614600000000  0.8892668700000000   0.4351451800000000  0.6430346400000000  0.9018726900000000   0.2036838800000000  0.1263289500000000  0.3859121000000000   0.2036838800000000  0.8736710500000000  0.8859121000000000   0.7963161200000000  0.1263289500000000  0.1140879000000000   0.7963161200000000  0.8736710500000000  0.6140879000000000   0.5648548200000000  0.3569653600000000  0.0981273100000000   0.5701977700000000  0.8993385400000000  0.1107331300000000   0.5648548200000000  0.6430346400000000  0.5981273100000000   0.5701977700000000  0.1006614600000000  0.6107331300000001   0.9298022300000000  0.3993385400000000  0.3892668700000000   0.9351451800000000  0.8569653600000000  0.4018726900000000   0.9298022300000000  0.6006614600000000  0.8892668700000000   0.9351451800000000  0.1430346400000000  0.9018726900000000   0.7036838800000000  0.6263289500000000  0.3859121000000000   0.7036838800000000  0.3736710500000000  0.8859121000000000   0.1841134500000000  0.6122784200000000  0.3697068000000000   0.1841134500000000  0.3877215800000000  0.8697068000000000   0.3158865500000000  0.1122784200000000  0.1302932000000000   0.3158865500000000  0.8877215800000000  0.6302932000000000   0.6841134500000000  0.1122784200000000  0.3697068000000000   0.6841134500000000  0.8877215800000000  0.8697068000000000   0.8158865500000000  0.6122784200000000  0.1302932000000000   0.8158865500000000  0.3877215800000000  0.6302932000000000   0.2520357500000000  0.3885855900000000  0.2508462600000000   0.1357307000000000  0.1348287900000000  0.0014522100000000   0.2520357500000000  0.6114144100000001  0.7508462600000000   0.1357307000000000  0.8651712100000000  0.5014522100000001   0.1222578300000000  0.3817898900000000  0.4752340100000000   0.0000000000000000  0.6483433700000000  0.2500000000000000   0.1222578300000000  0.6182101099999999  0.9752340100000000   0.3777421700000000  0.8817898900000000  0.0247659900000000   0.0000000000000000  0.3516566300000000  0.7500000000000000   0.3777421700000000  0.1182101100000000  0.5247659900000000   0.3642693000000000  0.6348287900000000  0.4985477900000000   0.2479642500000000  0.8885855900000000  0.2491537400000000   0.3642693000000000  0.3651712100000000  0.9985477900000000   0.2479642500000000  0.1114144100000000  0.7491537400000000   0.7520357500000000  0.8885855900000000  0.2508462600000000   0.6357307000000000  0.6348287900000000  0.0014522100000000   0.7520357500000000  0.1114144100000000  0.7508462600000000   0.6357307000000000  0.3651712100000000  0.5014522100000001   0.6222578300000000  0.8817898900000000  0.4752340100000000   0.5000000000000000  0.1483433700000000  0.2500000000000000   0.6222578300000000  0.1182101100000000  0.9752340100000000   0.8777421700000000  0.3817898900000000  0.0247659900000000   0.5000000000000000  0.8516566300000000  0.7500000000000000   0.8777421700000000  0.6182101099999999  0.5247659900000000   0.8642693000000000  0.1348287900000000  0.4985477900000000   0.7479642500000000  0.3885855900000000  0.2491537400000000   0.8642693000000000  0.8651712100000000  0.9985477900000000   0.7479642500000000  0.6114144100000001  0.7491537400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     2 0.000 0.000 0.000