# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8e02b4fc-04c3-40f7-ad10-925e86643117/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 P2O5 / Fdd2 (43) / materials id 2452](https://mdr.nims.go.jp/datasets/e6bc7e77-9c8c-46bf-9d6b-1fa126076c93)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</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>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 O P   1.0     8.1312639299999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.4253330599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3956681099999999 O P  40  16Direct   0.3329091800000000  0.0563682800000000  0.1256949000000000   0.1670908200000000  0.9436317200000000  0.6256949000000001   0.4170908200000000  0.8063682800000000  0.3756949000000000   0.0829091800000000  0.1936317200000000  0.8756949000000001   0.2500000000000000  0.7500000000000000  0.0036511500000000   0.5000000000000000  0.0000000000000000  0.7536511500000000   0.5728595100000000  0.1360190400000000  0.9223930600000000   0.4271404900000000  0.8639809600000000  0.9223930600000000   0.6771404900000000  0.8860190400000000  0.6723930600000000   0.3228595100000000  0.1139809600000000  0.6723930600000000   0.3329091800000000  0.5563682800000000  0.6256949000000001   0.1670908200000000  0.4436317200000000  0.1256949000000000   0.4170908200000000  0.3063682800000000  0.8756949000000001   0.0829091800000000  0.6936317200000000  0.3756949000000000   0.2500000000000000  0.2500000000000000  0.5036511500000000   0.5000000000000000  0.5000000000000000  0.2536511500000000   0.5728595100000000  0.6360190400000000  0.4223930600000000   0.4271404900000000  0.3639809600000000  0.4223930600000000   0.6771404900000000  0.3860190400000000  0.1723930600000000   0.3228595100000000  0.6139809600000000  0.1723930600000000   0.8329091800000000  0.0563682800000000  0.6256949000000001   0.6670908200000000  0.9436317200000000  0.1256949000000000   0.9170908200000000  0.8063682800000000  0.8756949000000001   0.5829091800000000  0.1936317200000000  0.3756949000000000   0.7500000000000000  0.7500000000000000  0.5036511500000000   0.0000000000000000  0.0000000000000000  0.2536511500000000   0.0728595100000000  0.1360190400000000  0.4223930600000000   0.9271404900000000  0.8639809600000000  0.4223930600000000   0.1771404900000000  0.8860190400000000  0.1723930600000000   0.8228595100000000  0.1139809600000000  0.1723930600000000   0.8329091800000000  0.5563682800000000  0.1256949000000000   0.6670908200000000  0.4436317200000000  0.6256949000000001   0.9170908200000000  0.3063682800000000  0.3756949000000000   0.5829091800000000  0.6936317200000000  0.8756949000000001   0.7500000000000000  0.2500000000000000  0.0036511500000000   0.0000000000000000  0.5000000000000000  0.7536511500000000   0.0728595100000000  0.6360190400000000  0.9223930600000000   0.9271404900000000  0.3639809600000000  0.9223930600000000   0.1771404900000000  0.3860190400000000  0.6723930600000000   0.8228595100000000  0.6139809600000000  0.6723930600000000   0.4200714300000000  0.0752871700000000  0.8970864900000000   0.0799285700000000  0.9247128300000000  0.3970864900000000   0.8299285700000000  0.8252871700000000  0.6470864900000000   0.1700714300000000  0.1747128300000000  0.6470864900000000   0.4200714300000000  0.5752871700000000  0.3970864900000000   0.0799285700000000  0.4247128300000000  0.8970864900000000   0.8299285700000000  0.3252871700000000  0.1470864900000000   0.1700714300000000  0.6747128300000000  0.1470864900000000   0.9200714300000000  0.0752871700000000  0.3970864900000000   0.5799285700000000  0.9247128300000000  0.8970864900000000   0.3299285700000000  0.8252871700000000  0.1470864900000000   0.6700714300000000  0.1747128300000000  0.1470864900000000   0.9200714300000000  0.5752871700000000  0.8970864900000000   0.5799285700000000  0.4247128300000000  0.3970864900000000   0.3299285700000000  0.3252871700000000  0.6470864900000000   0.6700714300000000  0.6747128300000000  0.6470864900000000vasp-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     4 0.000 0.000 0.000