# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f274acd1-3a9c-417b-a0de-94f80e9d4ba7/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 Ba3(BrO)2 / P2_1/c (14) / materials id 771008](https://mdr.nims.go.jp/datasets/6b0f404d-0f13-4514-a59c-286364b546f3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  32</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 Br O   1.0    12.1555055299999992    0.0000000000000000    0.1033927800000000     0.0000000000000000   10.6999906500000002    0.0000000000000000    -5.0405712700000000    0.0000000000000000   13.1238709300000007 Ba Br O  24  16  16Direct   0.9862650300000000  0.1821550500000000  0.3684777600000000   0.8969761800000000  0.5795834500000000  0.3790059800000000   0.8011475100000001  0.8952741100000000  0.1622320200000000   0.9862650300000000  0.3178449500000000  0.8684777600000000   0.6665811300000000  0.5321726800000000  0.0679166800000000   0.8969761800000000  0.9204165500000000  0.8790059800000000   0.8011475100000001  0.6047258900000000  0.6622320200000000   0.5606666499999999  0.0874332800000000  0.2673700900000000   0.6665811300000000  0.9678273200000000  0.5679166800000000   0.4313740200000000  0.8491923400000000  0.0190621100000000   0.5686259800000000  0.3491923400000000  0.4809378900000000   0.4393333500000000  0.5874332799999999  0.2326299100000000   0.5606666499999999  0.4125667200000000  0.7673700900000000   0.4313740200000000  0.6508076600000000  0.5190621100000000   0.5686259800000000  0.1508076600000000  0.9809378900000000   0.3334188700000000  0.0321726800000000  0.4320833200000000   0.4393333500000000  0.9125667200000001  0.7326299100000000   0.1988524900000000  0.3952741100000000  0.3377679800000000   0.1030238200000000  0.0795834500000000  0.1209940200000000   0.3334188700000000  0.4678273200000000  0.9320833200000000   0.0137349700000000  0.6821550500000000  0.1315222400000000   0.1988524900000000  0.1047258900000000  0.8377679800000000   0.1030238200000000  0.4204165500000000  0.6209940199999999   0.0137349700000000  0.8178449500000000  0.6315222400000000   0.8536579500000000  0.2214116500000000  0.1201640200000000   0.8281196700000000  0.9543187100000000  0.4057621700000000   0.8536579500000000  0.2785883500000000  0.6201640200000000   0.6667268399999999  0.3761097300000000  0.2808610700000000   0.8281196700000000  0.5456812900000000  0.9057621700000000   0.6481071100000000  0.6992438200000000  0.4255725400000000   0.6667268399999999  0.1238902700000000  0.7808610700000000   0.3518928900000000  0.1992438200000000  0.0744274600000000   0.6481071100000000  0.8007561800000000  0.9255725400000000   0.3332731600000000  0.8761097300000000  0.2191389300000000   0.3518928900000000  0.3007561800000000  0.5744274600000000   0.1718803300000000  0.4543187100000000  0.0942378300000000   0.3332731600000000  0.6238902700000000  0.7191389300000000   0.1463420500000000  0.7214116500000001  0.3798359800000000   0.1718803300000000  0.0456812900000000  0.5942378300000000   0.1463420500000000  0.7785883500000000  0.8798359800000000   0.9634900100000000  0.8961147500000000  0.0777922500000000   0.8454882300000000  0.6626859100000000  0.1900070300000000   0.9634900100000000  0.6038852500000000  0.5777922500000000   0.8454882300000000  0.8373140900000000  0.6900070300000001   0.5986061100000000  0.9829559400000000  0.1238432900000000   0.4745809700000000  0.6169303700000000  0.0678434400000000   0.5254190300000000  0.1169303700000000  0.4321565600000000   0.5986061100000000  0.5170440600000000  0.6238432899999999   0.4013938900000000  0.4829559400000000  0.3761567100000000   0.4745809700000000  0.8830696300000000  0.5678434400000000   0.5254190300000000  0.3830696300000000  0.9321565600000000   0.4013938900000000  0.0170440600000000  0.8761567100000001   0.1545117700000000  0.1626859100000000  0.3099929700000000   0.0365099900000000  0.3961147500000000  0.4222077500000000   0.1545117700000000  0.3373140900000000  0.8099929700000000   0.0365099900000000  0.1038852500000000  0.9222077500000000vasp-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     1 0.000 0.000 0.000