# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ce7e720c-356f-4a30-87bc-7e33eacc41a8/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 626550](https://mdr.nims.go.jp/datasets/6958c7c5-1672-4153-9f0d-66311565a05e)

## 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    15.8944215700000004    0.0000000000000000   -0.0466795100000000     0.0000000000000000    3.7511079199999999    0.0000000000000000    -1.8399132800000000    0.0000000000000000    8.9476201199999998 Ti H O  12   8  28Direct   0.2299976300000000  0.0000000000000000  0.2123780800000000   0.2692131800000000  0.5000000000000000  0.7822168100000000   0.1673941800000000  0.0000000000000000  0.5133908400000000   0.3251436500000000  0.5000000000000000  0.4847006500000000   0.1212077600000000  0.0000000000000000  0.8202894500000000   0.3807312500000000  0.5000000000000000  0.1685705500000000   0.7299976300000000  0.5000000000000000  0.2123780800000000   0.7692131799999999  0.0000000000000000  0.7822168100000000   0.6673941800000001  0.5000000000000000  0.5133908400000000   0.8251436500000000  0.0000000000000000  0.4847006500000000   0.6212077600000000  0.5000000000000000  0.8202894500000000   0.8807312500000000  0.0000000000000000  0.1685705500000000   0.4846670100000000  0.5000000000000000  0.4738028900000000   0.9998526400000000  0.0000000000000000  0.9806421000000000   0.4499129200000000  0.5000000000000000  0.7920258900000000   0.0485429000000000  0.0000000000000000  0.2077692400000000   0.9846670100000000  0.0000000000000000  0.4738028900000000   0.4998526400000000  0.5000000000000000  0.9806421000000000   0.9499129200000000  0.0000000000000000  0.7920258900000000   0.5485429000000002  0.5000000000000000  0.2077692400000000   0.1706630700000000  0.0000000000000000  0.0265441200000000   0.3286386400000000  0.5000000000000000  0.9668132200000000   0.1336345200000000  0.0000000000000000  0.3103186600000000   0.3659610400000000  0.5000000000000000  0.6850802800000000   0.0750384400000000  0.0000000000000000  0.5997481300000000   0.4255649700000000  0.5000000000000000  0.4046639500000000   0.0080812300000000  0.0000000000000000  0.8677994500000000   0.4896238100000000  0.5000000000000000  0.1341281600000000   0.3519102400000000  0.0000000000000000  0.1818375600000000   0.1480483300000000  0.5000000000000000  0.8146782700000000   0.2937622000000000  0.0000000000000000  0.4572904300000000   0.2043816300000000  0.5000000000000000  0.5412899600000001   0.2375679000000000  0.0000000000000000  0.7445023399999999   0.2633199500000000  0.5000000000000000  0.2543798700000000   0.6706630700000000  0.5000000000000000  0.0265441200000000   0.8286386400000000  0.0000000000000000  0.9668132200000000   0.6336345200000000  0.5000000000000000  0.3103186600000000   0.8659610400000000  0.0000000000000000  0.6850802800000000   0.5750384399999999  0.5000000000000000  0.5997481300000000   0.9255649700000000  0.0000000000000000  0.4046639500000000   0.5080812300000002  0.5000000000000000  0.8677994500000000   0.9896238100000000  0.0000000000000000  0.1341281600000000   0.8519102400000000  0.5000000000000000  0.1818375600000000   0.6480483300000000  0.0000000000000000  0.8146782700000000   0.7937622000000000  0.5000000000000000  0.4572904300000000   0.7043816300000000  0.0000000000000000  0.5412899600000001   0.7375678999999999  0.5000000000000000  0.7445023399999999   0.7633199500000000  0.0000000000000000  0.2543798700000000vasp-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