# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cdc276b4-cc54-4339-a1dd-b145d912f948/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 Ti3H2O7 / Cm (8) / materials id 626557](https://mdr.nims.go.jp/datasets/315120e6-ad49-494d-ac6c-f6b59c73905c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  84</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 Ti H O   1.0    15.8958374500000001    0.0000000000000000    0.0091567300000000     0.0000000000000000    3.7500609400000000    0.0000000000000000    -1.8817489500000000    0.0000000000000000    8.9366218600000007 Ti H O  12   8  28Direct   0.2317252700000000  0.0000000000000000  0.2148325600000000   0.2701252800000000  0.5000000000000000  0.7837237800000000   0.1729303600000000  0.0000000000000000  0.5100186900000000   0.3313541600000000  0.5000000000000000  0.4817531200000000   0.1225374500000000  0.0000000000000000  0.8285940100000000   0.3825280400000000  0.5000000000000000  0.1755549500000000   0.7317252700000000  0.5000000000000000  0.2148325600000000   0.7701252800000000  0.0000000000000000  0.7837237800000000   0.6729303600000001  0.5000000000000000  0.5100186900000000   0.8313541600000001  0.0000000000000000  0.4817531200000000   0.6225374500000000  0.5000000000000000  0.8285940100000000   0.8825280400000000  0.0000000000000000  0.1755549500000000   0.4486400900000000  0.5000000000000000  0.7879786799999999   0.0141965600000000  0.0000000000000000  0.5240965799999999   0.9990703000000000  0.0000000000000000  0.9784156300000000   0.0472075900000000  0.0000000000000000  0.2032020100000000   0.9486400900000000  0.0000000000000000  0.7879786799999999   0.5141965600000000  0.5000000000000000  0.5240965799999999   0.4990703000000000  0.5000000000000000  0.9784156300000000   0.5472075900000000  0.5000000000000000  0.2032020100000000   0.1687679000000000  0.0000000000000000  0.0291797700000000   0.3263550400000000  0.5000000000000000  0.9696110600000000   0.1337370000000000  0.0000000000000000  0.3115350600000000   0.3661958700000000  0.5000000000000000  0.6870048700000000   0.0732623100000000  0.0000000000000000  0.5940192300000000   0.4242222500000000  0.5000000000000000  0.3992442600000000   0.0077652200000000  0.0000000000000000  0.8646365000000000   0.4893495200000000  0.5000000000000000  0.1289370800000000   0.3511801300000000  0.0000000000000000  0.1821705700000000   0.1467817300000000  0.5000000000000000  0.8147875800000000   0.2945079200000000  0.0000000000000000  0.4560287100000000   0.2049747600000000  0.5000000000000000  0.5406899900000000   0.2351883800000000  0.0000000000000000  0.7448678600000000   0.2608238000000000  0.5000000000000000  0.2544024400000000   0.6687679000000000  0.5000000000000000  0.0291797700000000   0.8263550400000000  0.0000000000000000  0.9696110600000000   0.6337370000000000  0.5000000000000000  0.3115350600000000   0.8661958700000000  0.0000000000000000  0.6870048700000000   0.5732623100000001  0.5000000000000000  0.5940192300000000   0.9242222500000000  0.0000000000000000  0.3992442600000000   0.5077652200000000  0.5000000000000000  0.8646365000000000   0.9893495200000000  0.0000000000000000  0.1289370800000000   0.8511801300000000  0.5000000000000000  0.1821705700000000   0.6467817300000001  0.0000000000000000  0.8147875800000000   0.7945079200000000  0.5000000000000000  0.4560287100000000   0.7049747600000000  0.0000000000000000  0.5406899900000000   0.7351883800000000  0.5000000000000000  0.7448678600000000   0.7608238000000001  0.0000000000000000  0.2544024400000000vasp-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     5     2 0.000 0.000 0.000