# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fd7c289d-4b6d-4c33-8b9a-c4d97cc0fc39/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 CaAl2B2O7 / R-3c (167) / materials id 557689](https://mdr.nims.go.jp/datasets/c92f0a93-fe46-48fc-8ade-1a61c4864ff8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  12</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  42</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 = 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 Ca Al B O   1.0     4.8291635299999998    0.0000000000000000    0.0000000000000000    -2.4145817599999999    4.1821782900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   46.5947966299999976 Ca Al B O   6  12  12  42Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.6666666700000000  0.3333333300000000  0.0472015000000000   0.0000000000000000  0.0000000000000000  0.2138681700000000   0.0000000000000000  0.0000000000000000  0.2861318300000000   0.6666666700000000  0.3333333300000000  0.1194651700000000   0.3333333300000000  0.6666666700000000  0.3805348300000000   0.6666666700000000  0.3333333300000000  0.5472015000000000   0.6666666700000000  0.3333333300000000  0.6194651700000000   0.3333333300000000  0.6666666700000000  0.4527985000000000   0.0000000000000000  0.0000000000000000  0.7138681700000000   0.3333333300000000  0.6666666700000000  0.8805348300000000   0.3333333300000000  0.6666666700000000  0.9527985000000000   0.0000000000000000  0.0000000000000000  0.7861318300000000   0.3333333300000000  0.6666666700000000  0.0321133900000000   0.0000000000000000  0.0000000000000000  0.1345532800000000   0.3333333300000000  0.6666666700000000  0.3012199400000000   0.6666666700000000  0.3333333300000000  0.1987800600000000   0.0000000000000000  0.0000000000000000  0.3654467200000000   0.6666666700000000  0.3333333300000000  0.4678866100000000   0.0000000000000000  0.0000000000000000  0.6345532800000000   0.3333333300000000  0.6666666700000000  0.5321133900000000   0.6666666700000000  0.3333333300000000  0.6987800600000000   0.3333333300000000  0.6666666700000000  0.8012199400000000   0.6666666700000000  0.3333333300000000  0.9678866100000000   0.0000000000000000  0.0000000000000000  0.8654467200000000   0.9323095700000000  0.6349198100000000  0.1978754600000000   0.5989762400000000  0.6307230900000000  0.0312087900000000   0.0676904300000000  0.7026102400000001  0.3021245400000000   0.3015864800000000  0.0359435700000000  0.1354578800000000   0.7343570900000000  0.6984135200000000  0.1354578800000000   0.7026102400000001  0.0676904300000000  0.1978754600000000   0.0317468500000000  0.4010237600000000  0.0312087900000000   0.6349198100000000  0.9323095700000000  0.3021245400000000   0.3692769100000000  0.9682531500000000  0.0312087900000000   0.9640564300000000  0.2656429100000000  0.1354578800000000   0.3650801900000000  0.2973897600000000  0.1978754600000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.2973897600000000  0.3650801900000000  0.3021245400000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5989762400000000  0.9682531500000000  0.5312087900000000   0.2656429100000000  0.9640564300000000  0.3645421200000000   0.7343570900000000  0.0359435700000000  0.6354578799999999   0.9682531500000000  0.3692769100000000  0.4687912100000000   0.4010237600000000  0.0317468500000000  0.4687912100000000   0.3692769100000000  0.4010237600000000  0.5312087900000000   0.6984135200000000  0.7343570900000000  0.3645421200000000   0.3015864800000000  0.2656429100000000  0.6354578799999999   0.0359435700000000  0.3015864800000000  0.3645421200000000   0.6307230900000000  0.5989762400000000  0.4687912100000000   0.0317468500000000  0.6307230900000000  0.5312087900000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.9640564300000000  0.6984135200000000  0.6354578799999999   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.2656429100000000  0.3015864800000000  0.8645421200000000   0.9323095700000000  0.2973897600000000  0.6978754600000000   0.4010237600000000  0.3692769100000000  0.9687912100000000   0.6349198100000000  0.7026102400000001  0.8021245400000000   0.0676904300000000  0.3650801900000000  0.8021245400000000   0.0359435700000000  0.7343570900000000  0.8645421200000000   0.3650801900000000  0.0676904300000000  0.6978754600000000   0.9682531500000000  0.5989762400000000  0.9687912100000000   0.7026102400000001  0.6349198100000000  0.6978754600000000   0.2973897600000000  0.9323095700000000  0.8021245400000000   0.6984135200000000  0.9640564300000000  0.8645421200000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6307230900000000  0.0317468500000000  0.9687912100000000   0.3333333300000000  0.6666666700000000  0.9166666700000000vasp-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     5     5     1 0.000 0.000 0.000