# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/30118161-fd49-4f29-902e-352c40a5cbc2/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 La2Ti2SiO9 / C2/m (12) / materials id 559747](https://mdr.nims.go.jp/datasets/c1666335-3df2-4144-a6ad-0975f1eb35b4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 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>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  72</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 Si O   1.0    16.9571868499999994    0.0000000000000000    0.0450441200000000     0.0000000000000000    5.7229070999999996    0.0000000000000000    -2.7580383500000001    0.0000000000000000    7.0886747000000003 La Ti Si O   8   8   4  36Direct   0.7117365300000000  0.5000000000000000  0.3053233600000000   0.7882634700000000  0.0000000000000000  0.6946766400000000   0.6051716100000000  0.5000000000000000  0.6943248500000000   0.8948283900000000  0.0000000000000000  0.3056751500000000   0.2117365300000000  0.0000000000000000  0.3053233600000000   0.2882634700000000  0.5000000000000000  0.6946766400000000   0.1051716100000000  0.0000000000000000  0.6943248500000000   0.3948283900000000  0.5000000000000000  0.3056751500000000   0.0000000000000000  0.2411167400000000  0.0000000000000000   0.9181428300000000  0.5000000000000000  0.5497901700000001   0.5818571699999999  0.0000000000000000  0.4502098300000000   0.0000000000000000  0.7588832599999999  0.0000000000000000   0.5000000000000000  0.7411167400000001  0.0000000000000000   0.4181428300000000  0.0000000000000000  0.5497901700000001   0.0818571700000000  0.5000000000000000  0.4502098300000000   0.5000000000000000  0.2588832600000000  0.0000000000000000   0.8379365100000000  0.5000000000000000  0.0206312200000000   0.6620634900000000  0.0000000000000000  0.9793687800000000   0.3379365100000000  0.0000000000000000  0.0206312200000000   0.1620634900000000  0.5000000000000000  0.9793687800000000   0.6177193700000000  0.7545002100000000  0.0146286100000000   0.8385910200000000  0.7412617500000001  0.5170746500000001   0.8473541300000000  0.5000000000000000  0.2403872600000000   0.7433618200000001  0.5000000000000000  0.8698923300000000   0.5271343500000000  0.0000000000000000  0.1863221600000000   0.6526458700000000  0.0000000000000000  0.7596127400000000   0.5238295600000000  0.5000000000000000  0.1805050000000000   0.0000000000000000  0.7232798600000000  0.5000000000000000   0.8385910200000000  0.2587382500000000  0.5170746500000001   0.8822806300000000  0.7454997900000000  0.9853713900000000   0.6177193700000000  0.2454997900000000  0.0146286100000000   0.9728656500000000  0.5000000000000000  0.8136778400000000   0.7566381799999999  0.0000000000000000  0.1301076700000000   0.6614089800000000  0.7587382499999999  0.4829253500000000   0.9761704400000000  0.0000000000000000  0.8194950000000000   0.0000000000000000  0.2767201400000000  0.5000000000000000   0.6614089800000000  0.2412617500000000  0.4829253500000000   0.8822806300000000  0.2545002100000000  0.9853713900000000   0.1177193700000000  0.2545002100000000  0.0146286100000000   0.3385910200000000  0.2412617500000000  0.5170746500000001   0.3473541300000000  0.0000000000000000  0.2403872600000000   0.2433618200000000  0.0000000000000000  0.8698923300000000   0.0271343500000000  0.5000000000000000  0.1863221600000000   0.1526458700000000  0.5000000000000000  0.7596127400000000   0.0238295600000000  0.0000000000000000  0.1805050000000000   0.5000000000000000  0.2232798600000000  0.5000000000000000   0.3385910200000000  0.7587382499999999  0.5170746500000001   0.3822806300000000  0.2454997900000000  0.9853713900000000   0.1177193700000000  0.7454997900000000  0.0146286100000000   0.4728656500000000  0.0000000000000000  0.8136778400000000   0.2566381800000000  0.5000000000000000  0.1301076700000000   0.1614089800000000  0.2587382500000000  0.4829253500000000   0.4761704400000000  0.5000000000000000  0.8194950000000000   0.5000000000000000  0.7767201400000000  0.5000000000000000   0.1614089800000000  0.7412617500000001  0.4829253500000000   0.3822806300000000  0.7545002100000000  0.9853713900000000vasp-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     1     3     3 0.000 0.000 0.000