# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6798f4ea-b928-4256-9570-792db3b64713/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 LiCaBO3 / Pbca (61) / materials id 561237](https://mdr.nims.go.jp/datasets/7d094140-d563-492c-9499-873ad502629d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 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>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 Li Ca B O   1.0     6.0248857300000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.1517907100000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.1301632799999997 Li Ca B O   8   8   8  24Direct   0.5160601400000000  0.7525519300000000  0.2093338500000000   0.4839398600000000  0.2525519300000000  0.2906661500000000   0.9839398600000000  0.2474480700000000  0.7093338499999999   0.0160601400000000  0.7474480700000000  0.7906661500000001   0.0160601400000000  0.7525519300000000  0.2906661500000000   0.4839398600000000  0.2474480700000000  0.7906661500000001   0.5160601400000000  0.7474480700000000  0.7093338499999999   0.9839398600000000  0.2525519300000000  0.2093338500000000   0.2488559700000000  0.0695832900000000  0.5103043800000000   0.7511440300000000  0.5695832900000000  0.9896956200000000   0.2511440300000000  0.9304167100000000  0.0103043800000000   0.7488559699999999  0.0695832900000000  0.9896956200000000   0.2511440300000000  0.5695832900000000  0.5103043800000000   0.7488559699999999  0.4304167100000000  0.4896956200000000   0.2488559700000000  0.4304167100000000  0.0103043800000000   0.7511440300000000  0.9304167100000000  0.4896956200000000   0.7504062600000000  0.6480796700000000  0.4814922800000000   0.7504062600000000  0.8519203300000000  0.9814922800000000   0.2504062600000000  0.6480796700000000  0.0185077200000000   0.7495937400000000  0.1480796700000000  0.4814922800000000   0.2495937400000000  0.1480796700000000  0.0185077200000000   0.2504062600000000  0.8519203300000000  0.5185077200000000   0.7495937400000000  0.3519203300000000  0.9814922800000000   0.2495937400000000  0.3519203300000000  0.5185077200000000   0.4007453900000000  0.5948770600000000  0.1469988000000000   0.0992546100000000  0.4051229400000000  0.6469988000000000   0.1170654100000000  0.9051467700000000  0.3726363700000000   0.6170654099999999  0.5948532300000000  0.6273636300000001   0.9007453900000000  0.9051229400000000  0.8530012000000000   0.9007453900000000  0.5948770600000000  0.3530012000000000   0.2662279700000000  0.2477281700000000  0.5354881100000000   0.7662279700000000  0.2477281700000000  0.9645118900000000   0.2337720300000000  0.7522718300000000  0.0354881100000000   0.7337720300000000  0.7522718300000000  0.4645118900000000   0.7662279700000000  0.2522718300000000  0.4645118900000000   0.0992546100000000  0.0948770600000000  0.1469988000000000   0.1170654100000000  0.5948532300000000  0.8726363699999999   0.2337720300000000  0.7477281700000000  0.5354881100000000   0.5992546100000000  0.4051229400000000  0.8530012000000000   0.2662279700000000  0.2522718300000000  0.0354881100000000   0.5992546100000000  0.0948770600000000  0.3530012000000000   0.3829345900000000  0.4051467700000000  0.3726363700000000   0.3829345900000000  0.0948532300000000  0.8726363699999999   0.6170654099999999  0.9051467700000000  0.1273636300000000   0.4007453900000000  0.9051229400000000  0.6469988000000000   0.8829345900000000  0.4051467700000000  0.1273636300000000   0.8829345900000000  0.0948532300000000  0.6273636300000001   0.7337720300000000  0.7477281700000000  0.9645118900000000vasp-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     1     3 0.000 0.000 0.000