# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/43466d58-4a87-4e27-98e1-beda5a4e172c/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 Pr2P3(HO2)5 / P2_1/c (14) / materials id 722780](https://mdr.nims.go.jp/datasets/8dbe81d5-a3a5-48f3-9795-f4606a995fa8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  20</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  40</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 Pr P H O   1.0     9.5348955600000007    0.0000000000000000   -0.0521218000000000     0.0000000000000000    8.0040659200000004    0.0000000000000000    -5.3118027200000002    0.0000000000000000   12.4519392999999994 Pr P H O   8  12  20  40Direct   0.1848335600000000  0.9198363400000000  0.2331784300000000   0.1848335600000000  0.5801636600000000  0.7331784299999999   0.8151664400000000  0.0801636600000000  0.7668215700000001   0.8151664400000000  0.4198363400000000  0.2668215700000000   0.4091612400000000  0.7868910900000000  0.0379864300000000   0.4091612400000000  0.7131089100000000  0.5379864300000000   0.5908387600000000  0.2131089100000000  0.9620135700000000   0.5908387600000000  0.2868910900000000  0.4620135700000000   0.7684541400000000  0.8059772100000000  0.1009268200000000   0.7684541400000000  0.6940227900000000  0.6009268200000000   0.2315458600000000  0.1940227900000000  0.8990731800000000   0.2315458600000000  0.3059772100000000  0.3990731800000000   0.0537168800000000  0.7486826200000001  0.9462547200000000   0.0537168800000000  0.7513173800000000  0.4462547200000000   0.9462831200000000  0.2513173800000000  0.0537452800000000   0.9462831200000000  0.2486826200000000  0.5537452800000000   0.5474712800000000  0.8830045900000000  0.3295976300000000   0.5474712800000000  0.6169954100000000  0.8295976300000000   0.4525287200000000  0.1169954100000000  0.6704023700000000   0.4525287200000000  0.3830045900000000  0.1704023700000000   0.8109911599999999  0.7285095100000001  0.0230520000000000   0.8109911599999999  0.7714904900000000  0.5230520000000001   0.1890088400000000  0.2714904900000000  0.9769480000000000   0.1890088400000000  0.2285095100000000  0.4769480000000000   0.0005663500000000  0.6053165600000000  0.9815683800000000   0.0005663500000000  0.8946834400000000  0.4815683800000000   0.9994336500000000  0.3946834400000000  0.0184316200000000   0.9994336500000000  0.1053165600000000  0.5184316200000000   0.6487060400000000  0.7509240900000000  0.3355685100000000   0.6487060400000000  0.7490759100000000  0.8355685100000000   0.3512939600000000  0.2490759100000000  0.6644314900000000   0.3512939600000000  0.2509240900000000  0.1644314900000000   0.1375100300000000  0.5311482599999999  0.2488759400000000   0.1375100300000000  0.9688517400000000  0.7488759400000000   0.8624899699999999  0.4688517400000000  0.7511240600000000   0.8624899699999999  0.0311482600000000  0.2511240600000000   0.2248760000000000  0.5746485100000001  0.1694362400000000   0.2248760000000000  0.9253514899999999  0.6694362400000000   0.7751240000000000  0.4253514900000000  0.8305637600000000   0.7751240000000000  0.0746485100000000  0.3305637600000000   0.6907389500000001  0.6723264200000000  0.1444567200000000   0.6907389500000001  0.8276735800000000  0.6444567200000000   0.3092610500000000  0.3276735800000000  0.8555432800000000   0.3092610500000000  0.1723264200000000  0.3555432800000000   0.6425856700000000  0.9366754700000000  0.0426459700000000   0.6425856700000000  0.5633245300000000  0.5426459699999999   0.3574143300000000  0.0633245300000000  0.9573540300000000   0.3574143300000000  0.4366754700000000  0.4573540300000000   0.9119556300000000  0.8869768300000000  0.1835462600000000   0.9119556300000000  0.6130231700000000  0.6835462600000000   0.0880443700000000  0.1130231700000000  0.8164537400000000   0.0880443700000000  0.3869768300000000  0.3164537400000000   0.1575392000000000  0.8462404400000000  0.0478842200000000   0.1575392000000000  0.6537595600000000  0.5478842200000000   0.8424608000000000  0.1537595600000000  0.9521157800000000   0.8424608000000000  0.3462404400000000  0.4521157800000000   0.1642223300000000  0.6881074000000000  0.8948596400000000   0.1642223300000000  0.8118926000000000  0.3948596400000000   0.8357776700000000  0.3118926000000000  0.1051403600000000   0.8357776700000000  0.1881074000000000  0.6051403600000000   0.9139915600000000  0.8404828900000000  0.8703893700000001   0.9139915600000000  0.6595171100000000  0.3703893700000000   0.0860084400000000  0.1595171100000000  0.1296106300000000   0.0860084400000000  0.3404828900000000  0.6296106299999999   0.4435779600000000  0.8336944400000000  0.3874342400000000   0.4435779600000000  0.6663055600000001  0.8874342400000000   0.5564220400000000  0.1663055600000000  0.6125657600000001   0.5564220400000000  0.3336944400000000  0.1125657600000000   0.4398057300000000  0.9100097600000000  0.2100922900000000   0.4398057300000000  0.5899902400000000  0.7100922900000000   0.5601942700000000  0.0899902400000000  0.7899077100000000   0.5601942700000000  0.4100097600000000  0.2899077100000000   0.6446513400000000  0.0371037500000000  0.3799615500000000   0.6446513400000000  0.4628962500000000  0.8799615500000000   0.3553486600000000  0.9628962500000000  0.6200384500000000   0.3553486600000000  0.5371037500000000  0.1200384500000000   0.1556766300000000  0.6198186800000001  0.2028673000000000   0.1556766300000000  0.8801813200000000  0.7028673000000000   0.8443233700000000  0.3801813200000000  0.7971327000000000   0.8443233700000000  0.1198186800000000  0.2971327000000000vasp-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