# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ea093b87-7c93-40ff-8da8-d9162f8ab6d3/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 LiB(HO)4 / Pbca (61) / materials id 23662](https://mdr.nims.go.jp/datasets/14697f3d-1aab-4884-827c-73cb382c84f0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>   8</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  32</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     7.6026268100000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.3739428199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1598414100000003 H Li B O  32   8   8  32Direct   0.9334194400000000  0.7118676900000001  0.4288148300000000   0.4334194400000000  0.7881323099999999  0.5711851700000000   0.0665805600000000  0.2118676900000000  0.0711851700000000   0.5665805600000000  0.2881323100000000  0.9288148300000000   0.0665805600000000  0.2881323100000000  0.5711851700000000   0.5665805600000000  0.2118676900000000  0.4288148300000000   0.9334194400000000  0.7881323099999999  0.9288148300000000   0.4334194400000000  0.7118676900000001  0.0711851700000000   0.9772762600000000  0.6167112400000000  0.2471214700000000   0.4772762600000000  0.8832887600000000  0.7528785300000000   0.0227237400000000  0.1167112400000000  0.2528785300000000   0.5227237400000000  0.3832887600000000  0.7471214700000000   0.0227237400000000  0.3832887600000000  0.7528785300000000   0.5227237400000000  0.1167112400000000  0.2471214700000000   0.9772762600000000  0.8832887600000000  0.7471214700000000   0.4772762600000000  0.6167112400000000  0.2528785300000000   0.1052359800000000  0.9790380100000000  0.4110610300000000   0.6052359800000000  0.5209619900000000  0.5889389700000001   0.8947640200000000  0.4790380100000000  0.0889389700000000   0.3947640200000000  0.0209619900000000  0.9110610299999999   0.8947640200000000  0.0209619900000000  0.5889389700000001   0.3947640200000000  0.4790380100000000  0.4110610300000000   0.1052359800000000  0.5209619900000000  0.9110610299999999   0.6052359800000000  0.9790380100000000  0.0889389700000000   0.6513658000000000  0.8935532000000000  0.4756698400000000   0.1513658000000000  0.6064468000000001  0.5243301600000000   0.3486342000000000  0.3935532000000000  0.0243301600000000   0.8486342000000000  0.1064468000000000  0.9756698400000000   0.3486342000000000  0.1064468000000000  0.5243301600000000   0.8486342000000000  0.3935532000000000  0.4756698400000000   0.6513658000000000  0.6064468000000001  0.9756698400000000   0.1513658000000000  0.8935532000000000  0.0243301600000000   0.3769168700000000  0.8747285000000000  0.3029604700000000   0.8769168700000000  0.6252715000000000  0.6970395300000001   0.6230831299999999  0.3747285000000000  0.1970395300000000   0.1230831300000000  0.1252715000000000  0.8029604700000000   0.6230831299999999  0.1252715000000000  0.6970395300000001   0.1230831300000000  0.3747285000000000  0.3029604700000000   0.3769168700000000  0.6252715000000000  0.8029604700000000   0.8769168700000000  0.8747285000000000  0.1970395300000000   0.6741310700000001  0.6569258099999999  0.4104022600000000   0.1741310700000000  0.8430741900000001  0.5895977400000000   0.3258689300000000  0.1569258100000000  0.0895977400000000   0.8258689299999999  0.3430741900000000  0.9104022600000000   0.3258689300000000  0.3430741900000000  0.5895977400000000   0.8258689299999999  0.1569258100000000  0.4104022600000000   0.6741310700000001  0.8430741900000001  0.9104022600000000   0.1741310700000000  0.6569258099999999  0.0895977400000000   0.8443658800000000  0.7049816400000000  0.3455106800000000   0.3443658800000000  0.7950183600000000  0.6544893199999999   0.1556341200000000  0.2049816400000000  0.1544893200000000   0.6556341200000000  0.2950183600000000  0.8455106800000000   0.1556341200000000  0.2950183600000000  0.6544893199999999   0.6556341200000000  0.2049816400000000  0.3455106800000000   0.8443658800000000  0.7950183600000000  0.8455106800000000   0.3443658800000000  0.7049816400000000  0.1544893200000000   0.5650927200000000  0.5563978100000000  0.3159710600000000   0.0650927200000000  0.9436021900000000  0.6840289399999999   0.4349072800000000  0.0563978100000000  0.1840289400000000   0.9349072800000000  0.4436021900000000  0.8159710600000000   0.4349072800000000  0.4436021900000000  0.6840289399999999   0.9349072800000000  0.0563978100000000  0.3159710600000000   0.5650927200000000  0.9436021900000000  0.8159710600000000   0.0650927200000000  0.5563978100000000  0.1840289400000000   0.7158379100000001  0.5646695600000000  0.5436159100000000   0.2158379100000000  0.9353304400000000  0.4563840900000000   0.2841620900000000  0.0646695600000000  0.9563840900000000   0.7841620900000000  0.4353304400000000  0.0436159100000000   0.2841620900000000  0.4353304400000000  0.4563840900000000   0.7841620900000000  0.0646695600000000  0.5436159100000000   0.7158379100000001  0.9353304400000000  0.0436159100000000   0.2158379100000000  0.5646695600000000  0.9563840900000000   0.5715504100000000  0.8062419100000000  0.4412641100000000   0.0715504100000000  0.6937580900000000  0.5587358900000000   0.4284495900000000  0.3062419100000000  0.0587358900000000   0.9284495900000000  0.1937580900000000  0.9412641100000000   0.4284495900000000  0.1937580900000000  0.5587358900000000   0.9284495900000000  0.3062419100000000  0.4412641100000000   0.5715504100000000  0.6937580900000000  0.9412641100000000   0.0715504100000000  0.8062419100000000  0.0587358900000000vasp-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     2     2 0.000 0.000 0.000