# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b48ae11a-0cfe-4262-a15c-57766d9ef639/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 In(HO)3 / R-3 (148) / materials id 626412](https://mdr.nims.go.jp/datasets/efdff74a-5617-4a23-a0e6-ff9bbbb4e846)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  36</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  36</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 In H O   1.0    11.2069153099999994    0.0000000100000000    0.0000000000000000    -5.6034576500000002    9.7054733599999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.8028037200000000 In H O  12  36  36Direct   0.8333333300000000  0.1666666700000000  0.1666666700000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.1666666700000000  0.3333333300000000  0.8333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6666666700000000  0.8333333300000000  0.8333333300000000   0.8333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.1666666700000000  0.8333333300000000  0.8333333300000000   0.3333333300000000  0.1666666700000000  0.1666666700000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.9706944100000000  0.5715268700000000  0.8576338700000000   0.0293055900000000  0.4284731300000000  0.1423661300000000   0.1333235500000000  0.5483701400000001  0.9024822500000000   0.8666764499999999  0.4516298600000000  0.0975177500000000   0.0951398000000000  0.7325008900000001  0.1909672000000000   0.9048602000000000  0.2674991100000000  0.8090328000000000   0.7849632000000000  0.2516200800000000  0.5691489199999999   0.2150368000000000  0.7483799200000000  0.4308510800000000   0.9341657800000001  0.6959722600000000  0.5243005400000000   0.0658342200000000  0.3040277400000000  0.4756994600000000   0.0817132600000000  0.2000097800000000  0.2358155900000000   0.9182867400000000  0.7999902200000000  0.7641844100000000   0.6373610800000000  0.9048602000000000  0.1909672000000000   0.6959722600000000  0.7618064600000000  0.4756994600000000   0.7999902200000000  0.8817034700000000  0.2358155900000000   0.5333431199999998  0.7849632000000000  0.4308510800000000   0.7618064600000000  0.0658342200000000  0.5243005400000000   0.5715268700000000  0.6008324500000000  0.1423661300000000   0.4516298600000000  0.5849534100000000  0.9024822500000000   0.8817034700000000  0.0817132600000000  0.7641844100000000   0.6008324500000000  0.0293055900000000  0.8576338700000000   0.7325008900000001  0.6373610800000000  0.8090328000000000   0.7483799200000000  0.5333431199999998  0.5691489199999999   0.5849534100000000  0.1333235500000000  0.0975177500000000   0.3040277400000000  0.2381935400000000  0.5243005400000000   0.3626389200000000  0.0951398000000000  0.8090328000000000   0.4666568800000000  0.2150368000000000  0.5691489199999999   0.2000097800000000  0.1182965300000000  0.7641844100000000   0.4284731300000000  0.3991675500000000  0.8576338700000000   0.2381935400000000  0.9341657800000001  0.4756994600000000   0.1182965300000000  0.9182867400000000  0.2358155900000000   0.5483701400000001  0.4150465900000000  0.0975177500000000   0.2674991100000000  0.3626389200000000  0.1909672000000000   0.3991675500000000  0.9706944100000000  0.1423661300000000   0.4150465900000000  0.8666764499999999  0.9024822500000000   0.2516200800000000  0.4666568800000000  0.4308510800000000   0.0590034500000000  0.6104443100000000  0.7778016800000001   0.9409965500000000  0.3895556900000000  0.2221983200000000   0.1713745900000000  0.5023753700000000  0.9931915400000000   0.8286254100000000  0.4976246300000000  0.0068084600000000   0.0562223500000000  0.7818924500000000  0.1111350100000000   0.9437776500000000  0.2181075500000000  0.8888649900000000   0.8309579600000000  0.3356659100000000  0.6598582000000000   0.1690420400000000  0.6643340900000000  0.3401418000000000   0.8847742100000000  0.6076632100000000  0.4444683400000000   0.1152257900000000  0.3923367900000000  0.5555316600000000   0.9976674300000000  0.1619587500000000  0.3265248700000000   0.0023325700000000  0.8380412500000000  0.6734751299999999   0.7256701200000000  0.9437776500000000  0.1111350100000000   0.6076632100000000  0.7228890200000000  0.5555316600000000   0.8380412500000000  0.8357087000000000  0.3265248700000000   0.4952920800000000  0.8309579600000000  0.3401418000000000   0.7228890200000000  0.1152257900000000  0.4444683400000000   0.6104443100000000  0.5514408800000000  0.2221983200000000   0.4976246300000000  0.6689992400000000  0.9931915400000000   0.8357087000000000  0.9976674300000000  0.6734751299999999   0.5514408800000000  0.9409965500000000  0.7778016800000001   0.7818924500000000  0.7256701200000000  0.8888649900000000   0.6643340900000000  0.4952920800000000  0.6598582000000000   0.6689992400000000  0.1713745900000000  0.0068084600000000   0.3923367900000000  0.2771109800000000  0.4444683400000000   0.2743298800000000  0.0562223500000000  0.8888649900000000   0.5047079200000000  0.1690420400000000  0.6598582000000000   0.1619587500000000  0.1642913000000000  0.6734751299999999   0.3895556900000000  0.4485591200000000  0.7778016800000001   0.2771109800000000  0.8847742100000000  0.5555316600000000   0.1642913000000000  0.0023325700000000  0.3265248700000000   0.5023753700000000  0.3310007600000000  0.0068084600000000   0.2181075500000000  0.2743298800000000  0.1111350100000000   0.4485591200000000  0.0590034500000000  0.2221983200000000   0.3310007600000000  0.8286254100000000  0.9931915400000000   0.3356659100000000  0.5047079200000000  0.3401418000000000vasp-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     3 0.000 0.000 0.000