# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/62e574e3-df63-437e-8e05-8693cde3f37b/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 Ba3In(BO3)3 / R-3 (148) / materials id 866313](https://mdr.nims.go.jp/datasets/db70ea55-9927-497d-b51b-dd72931d5a6e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   6</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  18</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  54</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 Ba In B O   1.0    12.7248093999999998    0.0000000000000000    0.0000000000000000    -6.3624046999999999   11.0200082100000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4123868200000000 Ba In B O  18   6  18  54Direct   0.1370918600000000  0.7649235500000000  0.5283808200000000   0.6278317000000000  0.8629081400000000  0.5283808200000000   0.2350764500000000  0.3721683000000000  0.5283808200000000   0.8629081400000000  0.2350764500000000  0.4716191800000000   0.3721683000000000  0.1370918600000000  0.4716191800000000   0.7649235500000000  0.6278317000000000  0.4716191800000000   0.8037585300000000  0.0982568800000000  0.8617141500000001   0.2944983600000000  0.1962414700000000  0.8617141500000001   0.9017431200000000  0.7055016400000000  0.8617141500000001   0.5295748100000000  0.5684097900000000  0.8049525100000000   0.0388349700000000  0.4704251900000000  0.8049525100000000   0.4315902100000000  0.9611650300000000  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0.0299361900000000  0.3538933400000000   0.1178073700000000  0.1477435700000000  0.6461066600000001   0.0299361900000000  0.8821926300000000  0.6461066600000001   0.8522564300000000  0.9700638100000000  0.6461066600000001   0.9885985400000000  0.7415511400000000  0.3146327500000000   0.7529526100000000  0.0114014600000000  0.3146327500000000   0.2584488600000000  0.2470473900000000  0.3146327500000000   0.0114014600000000  0.2584488600000000  0.6853672500000000   0.2470473900000000  0.9885985400000000  0.6853672500000000   0.7415511400000000  0.7529526100000000  0.6853672500000000   0.9500421900000000  0.8365276200000000  0.1191585400000000   0.8864854200000000  0.0499578100000000  0.1191585400000000   0.1634723800000000  0.1135145800000000  0.1191585400000000   0.0499578100000000  0.1634723800000000  0.8808414600000000   0.1135145800000000  0.9500421900000000  0.8808414600000000   0.8365276200000000  0.8864854200000000  0.8808414600000000   0.5488592900000000  0.1855897600000000  0.6872266800000000   0.6367304800000000  0.4511407100000000  0.6872266800000000   0.8144102400000000  0.3632695200000000  0.6872266800000000   0.7844740400000000  0.4810769000000000  0.9794399900000000   0.6966028500000000  0.2155259600000000  0.9794399900000000   0.5189231000000001  0.3033971500000000  0.9794399900000000   0.6552652000000000  0.0748844700000000  0.6479660800000000   0.4196192800000000  0.3447348000000000  0.6479660800000000   0.9251155300000000  0.5803807200000000  0.6479660800000000   0.6780681300000000  0.5917821999999999  0.0187005900000000   0.9137140600000000  0.3219318700000000  0.0187005900000000   0.4082178000000000  0.0862859400000000  0.0187005900000000   0.6167088600000000  0.1698609600000000  0.4524918800000000   0.5531520900000000  0.3832911400000000  0.4524918800000000   0.8301390399999999  0.4468479100000000  0.4524918800000000   0.7166244800000000  0.4968057100000000  0.2141747900000000   0.7801812400000000  0.2833755200000000  0.2141747900000000   0.5031942899999999  0.2198187600000000  0.2141747900000000   0.2155259600000000  0.5189231000000001  0.0205600100000000   0.3033971500000000  0.7844740400000000  0.0205600100000000   0.4810769000000000  0.6966028500000000  0.0205600100000000   0.4511407100000000  0.8144102400000000  0.3127733200000000   0.3632695200000000  0.5488592900000000  0.3127733200000000   0.1855897600000000  0.6367304800000000  0.3127733200000000   0.3219318700000000  0.4082178000000000  0.9812994100000000   0.0862859400000000  0.6780681300000000  0.9812994100000000   0.5917821999999999  0.9137140600000000  0.9812994100000000   0.3447348000000000  0.9251155300000000  0.3520339200000000   0.5803807200000000  0.6552652000000000  0.3520339200000000   0.0748844700000000  0.4196192800000000  0.3520339200000000   0.2833755200000000  0.5031942899999999  0.7858252100000001   0.2198187600000000  0.7166244800000000  0.7858252100000001   0.4968057100000000  0.7801812400000000  0.7858252100000001   0.3832911400000000  0.8301390399999999  0.5475081200000000   0.4468479100000000  0.6167088600000000  0.5475081200000000   0.1698609600000000  0.5531520900000000  0.5475081200000000vasp-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     2     2 0.000 0.000 0.000