# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1497f049-5a90-4d22-a561-5fe7f976155a/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 CsLi5(BO3)2 / C2/c (15) / materials id 555082](https://mdr.nims.go.jp/datasets/0d688281-cb39-4ca8-8039-51e449120183)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  40</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>  48</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 Cs Li B O   1.0    11.6317435699999994    0.0000000000000000    0.0848755400000000     0.0000000000000000    9.4758463499999994    0.0000000000000000    -5.3772080200000003    0.0000000000000000    5.8535918799999997 Cs Li B O   4  20   8  24Direct   0.5000000000000000  0.8160962500000000  0.7500000000000000   0.0000000000000000  0.6839037500000000  0.2500000000000000   0.0000000000000000  0.3160962500000000  0.7500000000000000   0.5000000000000000  0.1839037500000000  0.2500000000000000   0.1029758900000000  0.3663686900000000  0.2301152100000000   0.6117420499999999  0.6844799200000000  0.4616100100000000   0.3970241100000000  0.1336313100000000  0.7698847900000000   0.3970241100000000  0.8663686900000001  0.2698847900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8882579500000000  0.8155200800000000  0.5383899900000000   0.1029758900000000  0.6336313099999999  0.7301152100000000   0.6117420499999999  0.3155200800000000  0.9616100100000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.8882579500000000  0.1844799200000000  0.0383899900000000   0.6029758900000000  0.8663686900000001  0.2301152100000000   0.1117420500000000  0.1844799200000000  0.4616100100000000   0.8970241100000000  0.6336313099999999  0.7698847900000000   0.8970241100000000  0.3663686900000000  0.2698847900000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.3882579500000000  0.3155200800000000  0.5383899900000000   0.6029758900000000  0.1336313100000000  0.7301152100000000   0.1117420500000000  0.8155200800000000  0.9616100100000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3882579500000000  0.6844799200000000  0.0383899900000000   0.2402944000000000  0.9284293000000000  0.8114729400000000   0.7402944000000000  0.5715707000000000  0.3114729400000000   0.2597056000000000  0.5715707000000000  0.1885270600000000   0.7597056000000000  0.9284293000000000  0.6885270600000000   0.7402944000000000  0.4284293000000000  0.8114729400000000   0.2402944000000000  0.0715707000000000  0.3114729400000000   0.7597056000000000  0.0715707000000000  0.1885270600000000   0.2597056000000000  0.4284293000000000  0.6885270600000000   0.2818379300000000  0.5538058100000001  0.7970494500000000   0.1095380700000000  0.8441366700000000  0.7136465500000000   0.3904619300000000  0.6558633300000001  0.2863534500000000   0.2818379300000000  0.4461941900000000  0.2970494500000000   0.1095380700000000  0.1558633300000000  0.2136465500000000   0.3904619300000000  0.3441366700000000  0.7863534500000000   0.3841881400000000  0.1136787300000000  0.5080362100000000   0.2181620700000000  0.9461941900000000  0.2029505500000000   0.8841881400000000  0.3863212700000000  0.0080362100000000   0.6158118600000000  0.1136787300000000  0.9919637900000000   0.1158118600000000  0.3863212700000000  0.4919637900000000   0.2181620700000000  0.0538058100000000  0.7029505500000000   0.7818379300000000  0.0538058100000000  0.7970494500000000   0.6095380699999999  0.3441366700000000  0.7136465500000000   0.8904619300000000  0.1558633300000000  0.2863534500000000   0.7818379300000000  0.9461941900000000  0.2970494500000000   0.6095380699999999  0.6558633300000001  0.2136465500000000   0.8904619300000000  0.8441366700000000  0.7863534500000000   0.8841881400000000  0.6136787300000000  0.5080362100000000   0.7181620700000000  0.4461941900000000  0.2029505500000000   0.3841881400000000  0.8863212700000000  0.0080362100000000   0.1158118600000000  0.6136787300000000  0.9919637900000000   0.6158118600000000  0.8863212700000000  0.4919637900000000   0.7181620700000000  0.5538058100000001  0.7029505500000000vasp-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     3 0.000 0.000 0.000