# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/48ef3439-f579-4af4-88b5-3696f38b75fd/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 TiPHO5 / P2_1 (4) / materials id 554704](https://mdr.nims.go.jp/datasets/832eeb58-c5a1-437a-bbfa-f4c9a34d9776)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  80</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 P H O   1.0     7.3918963299999998    0.0000000000000000   -0.0504385500000000     0.0000000000000000    7.0069913399999999    0.0000000000000000    -3.3831167400000002    0.0000000000000000    6.6384569100000004 Ti P H O   4   4   4  20Direct   0.7203148200000000  0.2718913200000000  0.9772148500000000   0.7209914399999999  0.7769736800000000  0.4715532000000000   0.2790085600000000  0.2769736800000000  0.5284468000000000   0.2796851800000000  0.7718913199999999  0.0227851500000000   0.9996505500000000  0.6449431299999999  0.2480436500000000   0.0003494500000000  0.1449431300000000  0.7519563499999999   0.4976340700000000  0.8829900700000000  0.7477959400000000   0.5023659300000001  0.3829900700000000  0.2522040600000000   0.0473989000000000  0.5250725800000000  0.6996128600000000   0.9526011000000000  0.0250725800000000  0.3003871400000000   0.0739106600000000  0.0665165900000000  0.1827824600000000   0.9260893400000000  0.5665165900000000  0.8172175400000000   0.9967960800000000  0.6355368400000000  0.7511050100000000   0.0930905700000000  0.7718321700000000  0.1435337900000000   0.4994747600000000  0.3488444400000000  0.7534186300000000   0.1660968900000000  0.0180839600000000  0.9125152300000000   0.8379851899999999  0.0183931500000000  0.5880422300000000   0.9093137900000000  0.7823210200000000  0.3484617400000000   0.6651993000000000  0.0070153500000000  0.9112530100000000   0.9069094300000000  0.2718321700000000  0.8564662100000000   0.5005252400000000  0.8488444400000000  0.2465813700000000   0.3348007000000000  0.5070153500000000  0.0887469900000000   0.0032039200000000  0.1355368400000000  0.2488949900000000   0.4054776300000000  0.2583748500000000  0.3545471500000000   0.8339031100000001  0.5180839600000000  0.0874847700000000   0.4005759100000000  0.7526491200000001  0.8453967099999999   0.3293717000000000  0.0108616700000000  0.5895643300000000   0.6706283000000000  0.5108616699999999  0.4104356700000000   0.0906862100000000  0.2823210200000000  0.6515382599999999   0.5945223700000000  0.7583748500000000  0.6454528500000001   0.5994240900000001  0.2526491200000000  0.1546032900000000   0.1620148100000000  0.5183931500000001  0.4119577700000000vasp-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     3     3     3 0.000 0.000 0.000