# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/646d7f35-e5a2-4702-9b66-5761b5588c76/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 TeHO3 / Pna2_1 (33) / materials id 625630](https://mdr.nims.go.jp/datasets/b18e3360-3ce1-4652-aac3-54c01c310156)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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>  48</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 Te H O   1.0    12.0110148799999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.0316298400000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.7303010099999998 Te H O   8   8  24Direct   0.6117573100000000  0.0342826000000000  0.0190426800000000   0.3882426900000000  0.9657173999999999  0.5190426800000000   0.8882426900000000  0.5342826000000001  0.5190426800000000   0.1117573100000000  0.4657174000000000  0.0190426800000000   0.9397245800000000  0.1411510000000000  0.1472586100000000   0.0602754200000000  0.8588490000000000  0.6472586100000000   0.5602754200000000  0.6411510000000000  0.6472586100000000   0.4397245800000000  0.3588490000000000  0.1472586100000000   0.7541709700000000  0.8790019099999999  0.2983006600000000   0.2458290300000000  0.1209980900000000  0.7983006600000000   0.7458290300000000  0.3790019100000000  0.7983006600000000   0.2541709700000000  0.6209980900000001  0.2983006600000000   0.7246113800000000  0.1088435400000000  0.6017349200000000   0.2753886200000000  0.8911564600000000  0.1017349200000000   0.7753886200000000  0.6088435400000001  0.1017349200000000   0.2246113800000000  0.3911564600000000  0.6017349200000000   0.7364145700000000  0.0021663200000000  0.2839826100000000   0.2635854300000000  0.9978336799999999  0.7839826100000000   0.7635854300000000  0.5021663200000002  0.7839826100000000   0.2364145700000000  0.4978336800000000  0.2839826100000000   0.9525654500000000  0.0481282400000000  0.5147653300000000   0.0474345500000000  0.9518717600000000  0.0147653300000000   0.5474345500000000  0.5481282400000000  0.0147653300000000   0.4525654500000000  0.4518717600000000  0.5147653300000000   0.3508431800000000  0.1626924900000000  0.3260977500000000   0.6491568200000000  0.8373075100000000  0.8260977500000000   0.1491568200000000  0.6626924900000000  0.8260977500000000   0.8508431800000000  0.3373075100000000  0.3260977500000000   0.4828763800000000  0.0950732300000000  0.7834334500000000   0.5171236200000000  0.9049267700000000  0.2834334500000000   0.0171236200000000  0.5950732300000000  0.2834334500000000   0.9828763800000000  0.4049267700000000  0.7834334500000000   0.5788652000000001  0.2362484000000000  0.2218636500000000   0.4211348000000000  0.7637516000000000  0.7218636500000000   0.9211348000000000  0.7362484000000000  0.7218636500000000   0.0788652000000000  0.2637516000000000  0.2218636500000000   0.7116278899999999  0.1678099900000000  0.7872479800000001   0.2883721100000000  0.8321900100000000  0.2872479800000000   0.7883721100000000  0.6678099900000001  0.2872479800000000   0.2116278900000000  0.3321900100000000  0.7872479800000001vasp-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     4 0.000 0.000 0.000