# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8266b70e-3459-41a7-aabf-50fff3e82a9a/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 / Pna2_1 (33) / materials id 12192](https://mdr.nims.go.jp/datasets/a62d56dc-cc9d-4f56-8ae7-76b9729a9c00)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </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 O Ti La   1.0    25.7577995199999989    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7457787400000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5145154099999996 O Ti La  56  16  16Direct   0.0300908600000000  0.8896858900000000  0.4269292000000000   0.9699091399999999  0.1103141100000000  0.9269292000000000   0.5300908600000001  0.6103141100000000  0.4269292000000000   0.4699091400000000  0.3896858900000000  0.9269292000000000   0.0518902400000000  0.8554062099999999  0.9366125400000000   0.9481097600000000  0.1445937900000000  0.4366125400000000   0.5518902400000000  0.6445937900000001  0.9366125400000000   0.4481097600000000  0.3554062100000000  0.4366125400000000   0.0981366900000000  0.6249393500000000  0.2989635800000000   0.9018633100000000  0.3750606500000000  0.7989635800000000   0.5981366900000000  0.8750606500000000  0.2989635800000000   0.4018633100000000  0.1249393500000000  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0.3231968900000000  0.5422044699999999   0.8633737800000000  0.6768031100000000  0.0422044700000000   0.6366262200000000  0.1768031100000000  0.5422044699999999   0.3633737800000000  0.8231968900000000  0.0422044700000000   0.1575933900000000  0.3925186200000000  0.0551715400000000   0.8424066100000001  0.6074813800000001  0.5551715400000000   0.6575933899999999  0.1074813800000000  0.0551715400000000   0.3424066100000000  0.8925186200000000  0.5551715400000000   0.2039763700000000  0.1247475100000000  0.8200762300000000   0.7960236300000000  0.8752524900000000  0.3200762300000000   0.7039763700000000  0.3752524900000000  0.8200762300000000   0.6962141300000000  0.8752166500000000  0.7036215699999999   0.0892621900000000  0.3791737800000000  0.2183248100000000   0.9107378100000000  0.6208262200000000  0.7183248099999999   0.5892621900000000  0.1208262200000000  0.2183248100000000   0.4107378100000000  0.8791737800000000  0.7183248099999999   0.1908797300000000  0.3727818700000000  0.7420595800000001   0.8091202700000000  0.6272181299999999  0.2420595800000000   0.6908797300000000  0.1272181300000000  0.7420595800000001   0.3091202700000000  0.8727818700000000  0.2420595800000000   0.3100720700000000  0.3772773900000000  0.2442465500000000   0.6899279300000001  0.6227226100000001  0.7442465500000000   0.8100720700000000  0.1227226100000000  0.2442465500000000   0.1899279300000000  0.8772773900000000  0.7442465500000000   0.4128301900000000  0.3739404700000000  0.7131803100000000   0.5871698100000000  0.6260595300000000  0.2131803100000000   0.9128301900000000  0.1260595300000000  0.7131803100000000   0.0871698100000000  0.8739404700000000  0.2131803100000000   0.0561398600000000  0.1214567800000000  0.7131265400000000   0.9438601400000000  0.8785432200000000  0.2131265400000000   0.5561398600000000  0.3785432200000000  0.7131265400000000   0.4438601400000000  0.6214567799999999  0.2131265400000000   0.1919885300000000  0.1241240500000000  0.2547582100000000   0.8080114700000001  0.8758759500000000  0.7547582100000000   0.6919885299999999  0.3758759500000000  0.2547582100000000   0.3080114700000000  0.6241240500000000  0.7547582100000000   0.2983003900000000  0.1253878100000000  0.7476794200000000   0.7016996099999999  0.8746121900000000  0.2476794200000000   0.7983003900000000  0.3746121900000000  0.7476794200000000   0.2016996100000000  0.6253878100000000  0.2476794200000000   0.4604361700000000  0.1271380300000000  0.1610287000000000   0.5395638300000001  0.8728619700000000  0.6610287000000000   0.9604361700000000  0.3728619700000000  0.1610287000000000   0.0395638300000000  0.6271380300000000  0.6610287000000000vasp-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     4 0.000 0.000 0.000