# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d2e22f2f-68c2-47ab-a553-334fdc1fd0e2/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 Sn3(HO2)2 / P-42_1c (114) / materials id 625541](https://mdr.nims.go.jp/datasets/9be8b015-7e11-4216-8eeb-13fe81bfe742)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  64</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 Sn H O   1.0     7.7471916700000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7471916700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9270095999999999 Sn H O  12   8  16Direct   0.3769787300000000  0.8018434000000000  0.5026024499999999   0.1230212700000000  0.3018434000000000  0.9973975500000000   0.6230212700000000  0.1981566000000000  0.5026024499999999   0.8769787300000000  0.6981566000000000  0.9973975500000000   0.8018434000000000  0.6230212700000000  0.4973975500000000   0.3018434000000000  0.8769787300000000  0.0026024500000000   0.1981566000000000  0.3769787300000000  0.4973975500000000   0.6981566000000000  0.1230212700000000  0.0026024500000000   0.5000000000000000  0.5000000000000000  0.7833009399999999   0.0000000000000000  0.0000000000000000  0.7166990600000001   0.5000000000000000  0.5000000000000000  0.2166990600000000   0.0000000000000000  0.0000000000000000  0.2833009400000000   0.1724174200000000  0.6657898600000001  0.7429318600000000   0.3275825800000000  0.1657898600000000  0.7570681400000000   0.8275825800000001  0.3342101400000000  0.7429318600000000   0.6724174199999999  0.8342101399999999  0.7570681400000000   0.6657898600000001  0.8275825800000001  0.2570681400000000   0.1657898600000000  0.6724174199999999  0.2429318600000000   0.3342101400000000  0.1724174200000000  0.2570681400000000   0.8342101399999999  0.3275825800000000  0.2429318600000000   0.2512065900000000  0.6081945200000001  0.6684991100000000   0.2487934100000000  0.1081945200000000  0.8315008900000000   0.7487934100000000  0.3918054800000000  0.6684991100000000   0.7512065900000000  0.8918054800000000  0.8315008900000000   0.6081945200000001  0.7487934100000000  0.3315008900000000   0.1081945200000000  0.7512065900000000  0.1684991100000000   0.3918054800000000  0.2512065900000000  0.3315008900000000   0.8918054800000000  0.2487934100000000  0.1684991100000000   0.5830346300000000  0.6927264399999999  0.6271150900000000   0.9169653700000000  0.1927264400000000  0.8728849100000000   0.4169653700000000  0.3072735600000000  0.6271150900000000   0.0830346300000000  0.8072735600000001  0.8728849100000000   0.6927264399999999  0.4169653700000000  0.3728849100000000   0.1927264400000000  0.0830346300000000  0.1271150900000000   0.3072735600000000  0.5830346300000000  0.3728849100000000   0.8072735600000001  0.9169653700000000  0.1271150900000000vasp-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     2     2     2 0.000 0.000 0.000