# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/78b58313-c2bd-4a30-bf71-c48ce5dadab6/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 / P2_1/c (14) / materials id 570218](https://mdr.nims.go.jp/datasets/ba736f46-383c-4cc8-abf3-a1e2a8065fa4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  24</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  72</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     5.9866753700000004    0.0000000000000000    0.0021712700000000     0.0000000000000000    6.1026197700000004    0.0000000000000000    -1.7379101699999999    0.0000000000000000   12.9765586600000002 Li Be H  12  12  36Direct   0.7624605200000000  0.8818069100000000  0.4070374300000000   0.9881476500000000  0.3808314200000000  0.7476448700000000   0.9881476500000000  0.1191685800000000  0.2476448700000000   0.2511094700000000  0.8731092800000000  0.1012917000000000   0.7488905299999999  0.1268907200000000  0.8987083000000000   0.0118523500000000  0.8808314200000000  0.7523551300000000   0.0118523500000000  0.6191685800000000  0.2523551300000000   0.2511094700000000  0.6268907200000000  0.6012917000000000   0.2375394800000000  0.1181930900000000  0.5929625700000001   0.7488905299999999  0.3731092800000000  0.3987083000000000   0.7624605200000000  0.6181930900000000  0.9070374300000000   0.2375394800000000  0.3818069100000000  0.0929625700000000   0.7709999100000000  0.5920320299999999  0.5877756000000001   0.2249802200000000  0.8338205700000000  0.4086612700000000   0.7750197800000000  0.1661794300000000  0.5913387299999999   0.2290000900000000  0.0920320300000000  0.9122244000000000   0.2249802200000000  0.6661794300000000  0.9086612700000000   0.2290000900000000  0.4079679700000000  0.4122244000000000   0.7750197800000000  0.3338205700000000  0.0913387300000000   0.4334529800000000  0.3818792600000000  0.8139040100000000   0.4334529800000000  0.1181207400000000  0.3139040100000000   0.7709999100000000  0.9079679700000000  0.0877756000000000   0.5665470200000000  0.6181207399999999  0.1860959900000000   0.5665470200000000  0.8818792600000001  0.6860959900000000   0.7095823900000000  0.8820279900000000  0.7825432500000000   0.6996140399999999  0.1203923200000000  0.1175211300000000   0.5725802600000001  0.6942032000000000  0.6182079899999999   0.9732927500000000  0.6430999300000000  0.6534265800000000   0.3289043000000000  0.6191671900000000  0.1945076200000000   0.9743013800000000  0.3795864800000000  0.1598628600000000   0.0267072500000000  0.3569000700000000  0.3465734200000000   0.1932633500000000  0.6325459600000001  0.0114592200000000   0.6710957000000000  0.3808328100000000  0.8054923800000000   0.0256986200000000  0.6204135200000001  0.8401371399999999   0.7783826800000000  0.6225127400000000  0.4812960800000000   0.4274197400000000  0.3057968000000000  0.3817920100000000   0.2216173200000000  0.1225127400000000  0.0187039200000000   0.4274197400000000  0.1942032000000000  0.8817920100000000   0.6996140399999999  0.3796076800000000  0.6175211300000000   0.5708321599999999  0.4359228100000000  0.1152714100000000   0.2904176100000000  0.3820279900000000  0.7174567500000000   0.4291678400000000  0.5640771900000000  0.8847285900000000   0.9732927500000000  0.8569000700000000  0.1534265800000000   0.8067366499999999  0.1325459600000000  0.4885407800000000   0.3003859600000000  0.6203923200000000  0.3824788700000000   0.7783826800000000  0.8774872600000000  0.9812960800000000   0.3289043000000000  0.8808328100000000  0.6945076200000000   0.2904176100000000  0.1179720100000000  0.2174567500000000   0.5708321599999999  0.0640771900000000  0.6152714100000001   0.0256986200000000  0.8795864799999999  0.3401371400000000   0.6710957000000000  0.1191671900000000  0.3054923800000000   0.1932633500000000  0.8674540400000000  0.5114592200000000   0.0267072500000000  0.1430999300000000  0.8465734200000000   0.7095823900000000  0.6179720100000000  0.2825432500000000   0.5725802600000001  0.8057968000000000  0.1182079900000000   0.3003859600000000  0.8796076800000000  0.8824788700000000   0.8067366499999999  0.3674540400000000  0.9885407800000000   0.4291678400000000  0.9359228100000000  0.3847285900000000   0.2216173200000000  0.3774872600000000  0.5187039200000000   0.9743013800000000  0.1204135200000000  0.6598628600000001vasp-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     3     3     2 0.000 0.000 0.000