# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8c43af55-ba2c-4a3c-8755-6f8f8fcd64d5/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 Ca4LaB3O10 / Cm (8) / materials id 6076](https://mdr.nims.go.jp/datasets/c2978f68-bef8-42ea-b8a4-e8e841633620)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  60</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   6</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 B O Ca La   1.0     8.1091143500000005    0.0000000000000000    0.0067235500000000     0.0000000000000000   15.9800652500000009    0.0000000000000000    -0.7111150400000000    0.0000000000000000    3.5338954500000002 B O Ca La   6  20   8   2Direct   0.4623525200000000  0.6955736400000000  0.0905879800000000   0.9623525200000000  0.8044263600000000  0.0905879800000000   0.8894716700000000  0.5000000000000000  0.7085130300000000   0.9623525200000000  0.1955736400000000  0.0905879800000000   0.4623525200000000  0.3044263600000000  0.0905879800000000   0.3894716700000000  0.0000000000000000  0.7085130300000000   0.4715918100000000  0.7710244200000000  0.2802571100000000   0.1060305300000000  0.8523334499999999  0.0958985900000000   0.9715918099999999  0.7289755800000000  0.2802571100000000   0.8081554000000000  0.8315890900000000  0.8896826200000000   0.3081554000000000  0.6684109100000000  0.8896826200000000   0.3227512600000000  0.5000000000000000  0.4146510100000000   0.4750610300000000  0.9246227900000000  0.7576885000000000   0.9750610300000000  0.5753772100000000  0.7576885000000000   0.7150578100000000  0.5000000000000000  0.6094243800000000   0.6060305300000000  0.6476665500000001  0.0958985900000000   0.9715918099999999  0.2710244200000000  0.2802571100000000   0.6060305300000000  0.3523334500000000  0.0958985900000000   0.4715918100000000  0.2289755800000000  0.2802571100000000   0.3081554000000000  0.3315890900000000  0.8896826200000000   0.8081554000000000  0.1684109100000000  0.8896826200000000   0.8227512600000000  0.0000000000000000  0.4146510100000000   0.9750610300000000  0.4246227900000000  0.7576885000000000   0.4750610300000000  0.0753772100000000  0.7576885000000000   0.2150578100000000  0.0000000000000000  0.6094243800000000   0.1060305300000000  0.1476665500000000  0.0958985900000000   0.2781976100000000  0.8185108600000000  0.6708506500000000   0.7781976100000000  0.6814891400000000  0.6708506500000000   0.1494019800000000  0.6142201300000000  0.3327598500000000   0.6494019799999999  0.8857798700000000  0.3327598500000000   0.7781976100000000  0.3185108600000000  0.6708506500000000   0.2781976100000000  0.1814891400000000  0.6708506500000000   0.6494019799999999  0.1142201300000000  0.3327598500000000   0.1494019800000000  0.3857798700000000  0.3327598500000000   0.5024374800000000  0.5000000000000000  0.9975609900000000   0.0024374800000000  0.0000000000000000  0.9975609900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     1     6 0.000 0.000 0.000