# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1dddcaad-ee52-47bb-85be-b7f50a46c35d/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 CaNb2(P2O7)3 / C2/m (12) / materials id 555424](https://mdr.nims.go.jp/datasets/9f6ebcf8-61dd-4619-a64a-c20b6d0c1b28)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  84</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.      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0.1655993300000000  0.9295319300000000   0.8476181600000000  0.3645378200000000  0.1993079900000000   0.2014255600000000  0.5000000000000000  0.3517712300000000   0.8979604500000000  0.3691231300000000  0.8260140100000000   0.1523818400000000  0.3645378200000000  0.8006920100000000   0.3702101800000000  0.5000000000000000  0.7105551000000000   0.6848229000000000  0.3682097400000000  0.7780461400000001   0.1296202200000000  0.1655993300000000  0.0704680700000000   0.8979604500000000  0.6308768700000000  0.8260140100000000   0.1523818400000000  0.6354621800000000  0.8006920100000000   0.0944412800000000  0.3818140700000000  0.4715095800000000   0.9055587200000000  0.3818140700000000  0.5284904200000000   0.6848229000000000  0.6317902600000000  0.7780461400000001   0.0980300200000000  0.1159243200000000  0.4630554000000000   0.0000000000000000  0.3282950700000000  0.0000000000000000   0.0243498300000000  0.1955301400000000  0.8369486400000000   0.2408073200000000  0.5000000000000000  0.5549237000000000   0.8476181600000000  0.6354621800000000  0.1993079900000000   0.3151771000000000  0.3682097400000000  0.2219538600000000   0.2243375900000000  0.5000000000000000  0.0387727100000000   0.0944412800000000  0.6181859300000000  0.4715095800000000   0.1296202200000000  0.8344006700000000  0.0704680700000000   0.6297898200000001  0.5000000000000000  0.2894449000000000   0.7591926800000000  0.5000000000000000  0.4450763000000000   0.7985744400000000  0.5000000000000000  0.6482287700000000   0.3151771000000000  0.6317902600000000  0.2219538600000000   0.0000000000000000  0.6717049300000000  0.0000000000000000vasp-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     1     2     2 0.000 0.000 0.000