# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3569516f-fad6-478d-a2fb-dba601b18afb/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 Nd2Si2O7 / P2_12_12_1 (19) / materials id 556771](https://mdr.nims.go.jp/datasets/019e7690-3bce-495e-9e04-0396a6371bfe)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  56</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 Nd Si O   1.0     5.3470606399999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5754173700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.9461183099999992 Nd Si O   8   8  28Direct   0.9842677900000000  0.8528631400000000  0.0890258700000000   0.0157322100000000  0.3528631400000000  0.4109741300000000   0.4842677900000000  0.6471368600000000  0.9109741300000000   0.0122044400000000  0.9470267300000000  0.7695267800000000   0.5122044400000000  0.5529732700000001  0.2304732200000000   0.9877955600000000  0.4470267300000000  0.7304732199999999   0.5157322100000000  0.1471368600000000  0.5890258700000000   0.4877955600000000  0.0529732700000000  0.2695267800000000   0.0161718900000000  0.2518925300000000  0.1796223200000000   0.5177459500000000  0.9970978800000000  0.9748108300000000   0.9822540500000000  0.0029021200000000  0.4748108300000000   0.4838281100000000  0.7481074700000000  0.6796223200000000   0.9838281100000000  0.7518925300000000  0.3203776800000000   0.0177459500000000  0.5029021200000000  0.0251891700000000   0.5161718900000001  0.2481074700000000  0.8203776800000000   0.4822540500000000  0.4970978800000000  0.5251891700000000   0.7486580100000000  0.8943784100000000  0.9242064200000000   0.7513419900000000  0.1056215900000000  0.4242064200000000   0.9122533300000000  0.5685361400000000  0.3218335800000000   0.2468747500000000  0.3252032400000000  0.2471585100000000   0.9896296800000000  0.8218360000000000  0.4378566800000000   0.0103703200000000  0.3218360000000000  0.0621433200000000   0.0710426200000000  0.5158034100000000  0.9026802300000000   0.5710426200000001  0.9841965900000000  0.0973197700000000   0.4122533300000000  0.9314638600000000  0.6781664199999999   0.4289573800000000  0.4841965900000000  0.4026802300000000   0.2619367200000000  0.9037538200000000  0.9387211000000000   0.7380632800000000  0.4037538200000000  0.5612789000000000   0.2513419900000000  0.3943784100000000  0.5757935800000000   0.2486580100000000  0.6056215899999999  0.0757935800000000   0.7455750400000001  0.7150936299999999  0.7406374200000000   0.2455750400000000  0.7849063700000000  0.2593625800000000   0.7468747499999999  0.1747967600000000  0.7528414900000000   0.7531252500000000  0.8252032400000000  0.2528414900000000   0.4896296800000000  0.6781640000000000  0.5621433200000000   0.2544249600000000  0.2150936300000000  0.7593625800000000   0.5103703200000000  0.1781640000000000  0.9378566800000000   0.7544249600000000  0.2849063700000000  0.2406374200000000   0.7619367200000000  0.5962461800000001  0.0612789000000000   0.2531252500000000  0.6747967600000000  0.7471585100000000   0.2380632800000000  0.0962461800000000  0.4387211000000000   0.0877466700000000  0.0685361400000000  0.1781664200000000   0.9289573799999999  0.0158034100000000  0.5973197700000000   0.5877466700000000  0.4314638600000000  0.8218335800000001vasp-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     4     2     2 0.000 0.000 0.000