# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/598963fa-b80e-49e3-9bdb-ec0483aebc63/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 NaNdSiO4 / Pna2_1 (33) / materials id 13774](https://mdr.nims.go.jp/datasets/cfecfb41-a24e-4ac5-8772-a7f912fb744a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  12</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 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 Na Si Nd   1.0    20.8059793500000012    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.2847892200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4973831600000000 O Na Si Nd  48  12  12  12Direct   0.3912023200000000  0.9277593800000000  0.4495548900000000   0.6087976800000000  0.0722406200000000  0.9495548900000000   0.8912023200000000  0.5722406200000000  0.4495548900000000   0.1087976800000000  0.4277593800000000  0.9495548900000000   0.5005257000000001  0.9419847800000000  0.0757578400000000   0.4994743000000000  0.0580152200000000  0.5757578400000001   0.0005257000000000  0.5580152199999999  0.0757578400000000   0.9994743000000000  0.4419847800000000  0.5757578400000001   0.0842789300000000  0.6920984200000000  0.7714623200000000   0.9157210700000000  0.3079015800000000  0.2714623200000000   0.5842789300000000  0.8079015800000000  0.7714623200000000   0.4157210700000000  0.1920984200000000  0.2714623200000000   0.1067882200000000  0.6577438400000000  0.2541228000000000   0.8932117800000000  0.3422561600000000  0.7541228000000000   0.6067882200000000  0.8422561600000000  0.2541228000000000   0.3932117800000000  0.1577438400000000  0.7541228000000000   0.2257720700000000  0.5762891400000000  0.5696140199999999   0.7742279300000000  0.4237108600000000  0.0696140200000000   0.7257720700000000  0.9237108600000000  0.5696140199999999   0.2742279300000000  0.0762891400000000  0.0696140200000000   0.3317409300000000  0.5595702000000000  0.9284510300000000   0.1669222800000000  0.9395649699999999  0.9342991300000000   0.6669222800000000  0.5604350300000001  0.9342991300000000   0.3330777200000000  0.4395649700000000  0.4342991300000000   0.2536649500000000  0.8041629299999999  0.2316955000000000   0.7463350500000000  0.1958370700000000  0.7316955000000001   0.7536649500000000  0.6958370700000001  0.2316955000000000   0.2463350500000000  0.3041629300000000  0.7316955000000001   0.2737741900000000  0.8546954400000000  0.7525591500000000   0.7262258100000001  0.1453045600000000  0.2525591500000000   0.7737741900000000  0.6453045600000000  0.7525591500000000   0.2262258100000000  0.3546954400000000  0.2525591500000000   0.0566900700000000  0.9269943200000000  0.4611936400000000   0.9433099300000000  0.0730056800000000  0.9611936400000000   0.5566900699999999  0.5730056800000001  0.4611936400000000   0.4433099300000000  0.4269943200000000  0.9611936400000000   0.0760914600000000  0.1632657500000000  0.7327390700000000   0.9239085400000000  0.8367342500000000  0.2327390700000000   0.5760914600000000  0.3367342500000000  0.7327390700000000   0.4239085400000000  0.6632657500000000  0.2327390700000000   0.0679662900000000  0.1897945800000000  0.2479049300000000   0.9320337100000000  0.8102054200000000  0.7479049300000000   0.5679662900000000  0.3102054200000000  0.2479049300000000   0.4320337100000000  0.6897945800000000  0.7479049300000000   0.1682590700000000  0.0595702000000000  0.4284510300000000   0.8317409300000000  0.9404298000000000  0.9284510300000000   0.6682590700000000  0.4404298000000000  0.4284510300000000   0.8330777200000000  0.0604350300000000  0.4342991300000000   0.0552160400000000  0.9319324100000000  0.9570912800000000   0.9447839600000000  0.0680675900000000  0.4570912800000000   0.5552160400000000  0.5680675900000001  0.9570912800000000   0.4447839600000000  0.4319324100000000  0.4570912800000000   0.2225106400000000  0.5750661000000000  0.0174523700000000   0.7774893600000000  0.4249339000000000  0.5174523700000000   0.7225106400000000  0.9249339000000000  0.0174523700000000   0.2774893600000000  0.0750661000000000  0.5174523700000000   0.3902516500000000  0.9274605800000000  0.0046368800000000   0.6097483500000001  0.0725394200000000  0.5046368800000001   0.8902516499999999  0.5725394200000000  0.0046368800000000   0.1097483500000000  0.4274605800000000  0.5046368800000001   0.0766570200000000  0.5853533900000000  0.0061284100000000   0.9233429800000000  0.4146466100000000  0.5061284100000000   0.5766570200000001  0.9146466100000000  0.0061284100000000   0.4233429800000000  0.0853533900000000  0.5061284100000000   0.2432131100000000  0.9173164499999999  0.0063632400000000   0.7567868900000000  0.0826835500000000  0.5063632400000000   0.7432131100000000  0.5826835500000001  0.0063632400000000   0.2567868900000000  0.4173164500000000  0.5063632400000000   0.4088537700000000  0.5861726500000000  0.9719600200000000   0.5911462300000000  0.4138273500000000  0.4719600200000000   0.9088537700000000  0.9138273500000000  0.9719600200000000   0.0911462300000000  0.0861726500000000  0.4719600200000000   0.1665838100000000  0.8041731400000001  0.5286993900000000   0.8334161900000000  0.1958268600000000  0.0286993900000000   0.6665838100000000  0.6958268599999999  0.5286993900000000   0.3334161900000000  0.3041731400000000  0.0286993900000000   0.3329237400000000  0.6985807200000000  0.5106503000000000   0.6670762600000000  0.3014192800000000  0.0106503000000000   0.8329237400000000  0.8014192800000000  0.5106503000000000   0.1670762600000000  0.1985807200000000  0.0106503000000000   0.4998843000000000  0.8040974900000000  0.4616637700000000   0.5001157000000001  0.1959025100000000  0.9616637700000000   0.9998842999999999  0.6959025100000000  0.4616637700000000   0.0001157000000000  0.3040974900000000  0.9616637700000000vasp-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     4 0.000 0.000 0.000