# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b3e6b65a-def9-4a7d-b7cb-fe10bc48549b/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 Ba4P2O / Cmce (64) / materials id 28164](https://mdr.nims.go.jp/datasets/79faf904-12f0-4783-a44b-8491051ee434)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell O P Ba   1.0     7.1216947199999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.3315328800000010    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.5377770699999997 O P Ba   4   8  16Direct   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.8659181900000000  0.4742285600000000   0.5000000000000000  0.6340818100000001  0.5257714400000000   0.0000000000000000  0.6340818100000001  0.9742285600000000   0.5000000000000000  0.8659181900000000  0.0257714400000000   0.5000000000000000  0.3659181900000000  0.4742285600000000   0.0000000000000000  0.1340818100000000  0.5257714400000000   0.5000000000000000  0.1340818100000000  0.9742285600000000   0.0000000000000000  0.3659181900000000  0.0257714400000000   0.5000000000000000  0.8233314100000000  0.4318008400000000   0.0000000000000000  0.6766685900000000  0.5681991600000000   0.0000000000000000  0.8233314100000000  0.0681991600000000   0.5000000000000000  0.6766685900000000  0.9318008400000000   0.2500000000000000  0.5207532699999999  0.2500000000000000   0.7500000000000000  0.9792467300000000  0.7500000000000000   0.2500000000000000  0.9792467300000000  0.7500000000000000   0.7500000000000000  0.5207532699999999  0.2500000000000000   0.0000000000000000  0.3233314100000000  0.4318008400000000   0.5000000000000000  0.1766685900000000  0.5681991600000000   0.5000000000000000  0.3233314100000000  0.0681991600000000   0.0000000000000000  0.1766685900000000  0.9318008400000000   0.7500000000000000  0.0207532700000000  0.2500000000000000   0.2500000000000000  0.4792467300000000  0.7500000000000000   0.7500000000000000  0.4792467300000000  0.7500000000000000   0.2500000000000000  0.0207532700000000  0.2500000000000000vasp-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     3     1     3 0.000 0.000 0.000