# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1aecf2c3-3d99-4ac9-a2d3-846ef8adef51/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 LiB2H3O5 / Pnna (52) / materials id 24560](https://mdr.nims.go.jp/datasets/9c9203d9-57d3-489d-83f7-ddf03ec09b64)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</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>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  40</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 = 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 H Li B O   1.0     9.7024389699999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.3244263400000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.6962663700000000 H Li B O  24   8  16  40Direct   0.4320753200000000  0.7088593500000000  0.4014277600000000   0.0679246800000000  0.2088593500000000  0.0985722400000000   0.0679246800000000  0.2911406500000000  0.4014277600000000   0.4320753200000000  0.7911406500000000  0.0985722400000000   0.5679246800000000  0.2911406500000000  0.5985722400000000   0.9320753200000000  0.7911406500000000  0.9014277600000000   0.9320753200000000  0.7088593500000000  0.5985722400000000   0.5679246800000000  0.2088593500000000  0.9014277600000000   0.6864680100000000  0.4061607500000000  0.2409465500000000   0.8135319900000000  0.9061607500000000  0.2590534500000000   0.8135319900000000  0.5938392500000000  0.2409465500000000   0.6864680100000000  0.0938392500000000  0.2590534500000000   0.3135319900000000  0.5938392500000000  0.7590534500000000   0.1864680100000000  0.0938392500000000  0.7409465500000000   0.1864680100000000  0.4061607500000000  0.7590534500000000   0.3135319900000000  0.9061607500000000  0.7409465500000000   0.6224234399999999  0.5030642599999999  0.3676153400000000   0.8775765600000001  0.0030642600000000  0.1323846600000000   0.8775765600000001  0.4969357400000000  0.3676153400000000   0.6224234399999999  0.9969357400000000  0.1323846600000000   0.3775765600000000  0.4969357400000000  0.6323846600000000   0.1224234400000000  0.9969357400000000  0.8676153400000000   0.1224234400000000  0.5030642599999999  0.6323846600000000   0.3775765600000000  0.0030642600000000  0.8676153400000000   0.9474342200000000  0.5250608100000000  0.8327698700000000   0.5525657800000000  0.0250608100000000  0.6672301300000000   0.5525657800000000  0.4749391900000000  0.8327698700000000   0.9474342200000000  0.9749391900000000  0.6672301300000000   0.0525657800000000  0.4749391900000000  0.1672301300000000   0.4474342200000000  0.9749391900000000  0.3327698700000000   0.4474342200000000  0.5250608100000000  0.1672301300000000   0.0525657800000000  0.0250608100000000  0.3327698700000000   0.7662637999999999  0.2500000000000000  0.7500000000000000   0.7337362000000001  0.7500000000000000  0.7500000000000000   0.2337362000000000  0.7500000000000000  0.2500000000000000   0.2662638000000000  0.2500000000000000  0.2500000000000000   0.5927356300000000  0.7263715200000000  0.5390327600000000   0.9072643700000000  0.2263715200000000  0.9609672400000000   0.9072643700000000  0.2736284800000000  0.5390327600000000   0.5927356300000000  0.7736284800000000  0.9609672400000000   0.4072643700000000  0.2736284800000000  0.4609672400000000   0.0927356300000000  0.7736284800000000  0.0390327600000000   0.0927356300000000  0.7263715200000000  0.4609672400000000   0.4072643700000000  0.2263715200000000  0.0390327600000000   0.7500000000000000  0.5000000000000000  0.6069828500000001   0.7500000000000000  0.0000000000000000  0.8930171500000000   0.2500000000000000  0.5000000000000000  0.3930171500000000   0.2500000000000000  0.0000000000000000  0.1069828500000000   0.3925239400000000  0.5288451700000000  0.7321128299999999   0.1074760600000000  0.0288451700000000  0.7678871700000001   0.1074760600000000  0.4711548300000000  0.7321128299999999   0.3925239400000000  0.9711548300000000  0.7678871700000001   0.6074760600000000  0.4711548300000000  0.2678871700000000   0.8925239400000000  0.9711548300000000  0.2321128300000000   0.8925239400000000  0.5288451700000000  0.2678871700000000   0.6074760600000000  0.0288451700000000  0.2321128300000000   0.4903191000000000  0.7891452900000000  0.4565264200000000   0.0096809000000000  0.2891452900000000  0.0434735800000000   0.0096809000000000  0.2108547100000000  0.4565264200000000   0.4903191000000000  0.7108547100000000  0.0434735800000000   0.5096809000000000  0.2108547100000000  0.5434735800000000   0.9903191000000000  0.7108547100000000  0.9565264200000000   0.9903191000000000  0.7891452900000000  0.5434735800000000   0.5096809000000000  0.2891452900000000  0.9565264200000000   0.6451524399999999  0.5748877200000000  0.5167926700000001   0.8548475600000001  0.0748877200000000  0.9832073300000000   0.8548475600000001  0.4251122800000000  0.5167926700000001   0.6451524399999999  0.9251122800000000  0.9832073300000000   0.3548475600000000  0.4251122800000000  0.4832073300000000   0.1451524400000000  0.9251122800000000  0.0167926700000000   0.1451524400000000  0.5748877200000000  0.4832073300000000   0.3548475600000000  0.0748877200000000  0.0167926700000000   0.8205723200000000  0.6228341399999999  0.6915718000000000   0.6794276800000000  0.1228341400000000  0.8084282000000000   0.6794276800000000  0.3771658600000000  0.6915718000000000   0.8205723200000000  0.8771658600000000  0.8084282000000000   0.1794276800000000  0.3771658600000000  0.3084282000000000   0.3205723200000000  0.8771658600000000  0.1915718000000000   0.3205723200000000  0.6228341399999999  0.3084282000000000   0.1794276800000000  0.1228341400000000  0.1915718000000000   0.6447423999999999  0.8216789700000000  0.6413426300000000   0.8552576000000001  0.3216789700000000  0.8586573700000000   0.8552576000000001  0.1783210300000000  0.6413426300000000   0.6447423999999999  0.6783210300000000  0.8586573700000000   0.3552576000000000  0.1783210300000000  0.3586573700000000   0.1447424000000000  0.6783210300000000  0.1413426300000000   0.1447424000000000  0.8216789700000000  0.3586573700000000   0.3552576000000000  0.3216789700000000  0.1413426300000000vasp-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     2 0.000 0.000 0.000