# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/62534a66-1837-4683-9d79-65eda907c4b0/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 Ca4P2O9 / P2_1 (4) / materials id 5263](https://mdr.nims.go.jp/datasets/169cdd0a-33fd-4a3c-a681-832ac4dc2919)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 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 Ca   1.0     6.9676525900000001    0.0000000000000000    0.0074517100000000     0.0000000000000000   11.8981625300000005    0.0000000000000000    -0.1504568700000000    0.0000000000000000    9.3960075100000005 O P Ca  36   8  16Direct   0.7084155900000000  0.4971187000000000  0.7852174400000000   0.1642561400000000  0.1861592000000000  0.1604885700000000   0.5849456800000000  0.6064495000000000  0.0025275500000000   0.4150543200000000  0.1064495000000000  0.9974724500000000   0.2477523100000000  0.4334265700000000  0.2262715400000000   0.7522476900000000  0.9334265700000000  0.7737284600000001   0.4232278200000000  0.6100836600000000  0.3153315800000000   0.5767721800000001  0.1100836600000000  0.6846684199999999   0.7694338199999999  0.6274146700000001  0.4901873800000000   0.2305661800000000  0.1274146700000000  0.5098126199999999   0.2647638700000000  0.7615607200000000  0.0155809700000000   0.7352361300000000  0.2615607200000000  0.9844190300000000   0.9186967000000000  0.5255529799999998  0.0078358500000000   0.0813033000000000  0.0255529800000000  0.9921641500000000   0.8357438600000000  0.6861592000000001  0.8395114299999999   0.9601438200000000  0.8673110200000000  0.2943813700000000   0.2711112900000000  0.5202972800000000  0.7743801000000000   0.7288887100000000  0.0202972800000000  0.2256199000000000   0.3848977800000000  0.3198673900000000  0.7102055400000000   0.6151022200000000  0.8198673900000000  0.2897944600000000   0.0398561800000000  0.3673110200000000  0.7056186300000000   0.0786059200000000  0.6189408800000000  0.2604600800000000   0.2285786000000000  0.3630768300000000  0.9459843600000000   0.7714214000000000  0.8630768300000000  0.0540156400000000   0.7104612600000000  0.4110300400000000  0.2485610900000000   0.2895387400000000  0.9110300400000000  0.7514389100000000   0.9053827700000000  0.2634022600000000  0.3733365300000000   0.0946172300000000  0.7634022600000000  0.6266634700000000   0.5390755000000000  0.2429140800000000  0.3420309000000000   0.4609245000000000  0.7429140800000000  0.6579691000000000   0.6719641100000000  0.3834981300000000  0.5176671800000000   0.3280358900000000  0.8834981300000000  0.4823328200000000   0.7921657500000000  0.0027320200000000  0.5239707100000000   0.2078342500000000  0.5027320199999998  0.4760292900000000   0.9213940800000000  0.1189408800000000  0.7395399200000000   0.2915844100000000  0.9971187000000000  0.2147825600000000   0.2312573800000000  0.3911698900000000  0.7852276900000000   0.7687426200000000  0.8911698900000000  0.2147723100000000   0.7092870300000000  0.3256325300000000  0.3752242600000000   0.2907129700000000  0.8256325300000000  0.6247757400000000   0.7636050100000000  0.0412212700000000  0.6799231500000000   0.2363949900000000  0.5412212700000000  0.3200768500000000   0.2392133800000000  0.0763031000000000  0.0894214100000000   0.7607866200000000  0.5763031000000001  0.9105785900000000   0.2478691200000000  0.5783418400000000  0.0126330200000000   0.4869240900000000  0.0535418000000000  0.4130277300000000   0.9860754800000000  0.5681943000000000  0.6376530000000000   0.0139245200000000  0.0681943000000000  0.3623470000000000   0.5130759100000000  0.5535418000000000  0.5869722700000000   0.7521308799999999  0.0783418400000000  0.9873669800000000   0.7414107400000001  0.6079331900000000  0.2572234000000000   0.2585892600000000  0.1079331900000000  0.7427766000000000   0.2714996400000000  0.7995271300000000  0.2520136400000000   0.7285003600000000  0.2995271300000000  0.7479863600000001   0.7701443000000000  0.8027758400000000  0.5319353100000002   0.2298557000000000  0.3027758400000000  0.4680646900000000   0.5325207700000000  0.7977877400000000  0.8972678000000001   0.4674792300000000  0.2977877400000000  0.1027322000000000   0.0328948500000000  0.8429155400000000  0.8935191600000000   0.9671051500000000  0.3429155400000000  0.1064808400000000vasp-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     2     2 0.000 0.000 0.000