# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bdda88e1-c261-4630-9cbf-1848f4654f61/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 LiBeH3 / C2/c (15) / materials id 977298](https://mdr.nims.go.jp/datasets/21efd575-72de-498f-ad19-3b4171fc7b06)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Li Be H   1.0     8.6097106900000000    0.0000000000000000    0.0146990100000000     0.0000000000000000    7.9442984399999999    0.0000000000000000    -1.5176621900000000    0.0000000000000000    4.3868707400000000 Li Be H   8   8  24Direct   0.5000000000000000  0.4005497000000000  0.2500000000000000   0.5000000000000000  0.2083664800000000  0.7500000000000000   0.5000000000000000  0.7916335200000000  0.2500000000000000   0.5000000000000000  0.5994503000000000  0.7500000000000000   0.0000000000000000  0.9005497000000000  0.2500000000000000   0.0000000000000000  0.7083664800000000  0.7500000000000000   0.0000000000000000  0.2916335200000000  0.2500000000000000   0.0000000000000000  0.0994503000000000  0.7500000000000000   0.7152553699999999  0.0871302000000000  0.2400699100000000   0.7152553699999999  0.9128698000000000  0.7400699100000000   0.2847446300000000  0.0871302000000000  0.2599300900000000   0.2847446300000000  0.9128698000000000  0.7599300900000000   0.2152553700000000  0.5871302000000000  0.2400699100000000   0.2152553700000000  0.4128698000000000  0.7400699100000000   0.7847446300000001  0.5871302000000000  0.2599300900000000   0.7847446300000001  0.4128698000000000  0.7599300900000000   0.8889343199999999  0.0939954600000000  0.3396281800000000   0.6390254300000000  0.2456724800000000  0.1576433000000000   0.8889343199999999  0.9060045400000000  0.8396281800000001   0.6414096400000000  0.0137262200000000  0.4596082400000000   0.6414096400000000  0.9862737800000000  0.9596082400000000   0.3609745700000000  0.2456724800000000  0.3423567000000000   0.6390254300000000  0.7543275200000000  0.6576432999999999   0.3585903600000000  0.0137262200000000  0.0403917600000000   0.3585903600000000  0.9862737800000000  0.5403917600000000   0.1110656800000000  0.0939954600000000  0.1603718200000000   0.3609745700000000  0.7543275200000000  0.8423567000000001   0.1110656800000000  0.9060045400000000  0.6603718199999999   0.3889343200000000  0.5939954599999999  0.3396281800000000   0.1390254300000000  0.7456724800000001  0.1576433000000000   0.3889343200000000  0.4060045400000000  0.8396281800000001   0.1414096400000000  0.5137262200000000  0.4596082400000000   0.1414096400000000  0.4862737800000000  0.9596082400000000   0.8609745700000000  0.7456724800000001  0.3423567000000000   0.1390254300000000  0.2543275200000000  0.6576432999999999   0.8585903600000000  0.5137262200000000  0.0403917600000000   0.8585903600000000  0.4862737800000000  0.5403917600000000   0.6110656800000001  0.5939954599999999  0.1603718200000000   0.8609745700000000  0.2543275200000000  0.8423567000000001   0.6110656800000001  0.4060045400000000  0.6603718199999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     5 0.000 0.000 0.000