# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/510b0cc3-42c7-4003-b56d-26e831e681da/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 SrLi2Nb2O7 / Cmcm (63) / materials id 557857](https://mdr.nims.go.jp/datasets/efa89809-c118-49dd-9ae2-c3d23566adcf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </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 = 648.744200     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 Sr Li Nb O   1.0    18.0083637000000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.6249297199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6078627699999997 Sr Li Nb O   4   8   8  28Direct   0.0000000000000000  0.2553278400000000  0.2500000000000000   0.5000000000000000  0.2446721600000000  0.7500000000000000   0.5000000000000000  0.7553278400000000  0.2500000000000000   0.0000000000000000  0.7446721600000000  0.7500000000000000   0.2374705400000000  0.5000000000000000  0.0000000000000000   0.2625294600000000  0.0000000000000000  0.0000000000000000   0.2625294600000000  0.0000000000000000  0.5000000000000000   0.2374705400000000  0.5000000000000000  0.5000000000000000   0.7374705400000000  0.0000000000000000  0.0000000000000000   0.7625294600000000  0.5000000000000000  0.0000000000000000   0.7625294600000000  0.5000000000000000  0.5000000000000000   0.7374705400000000  0.0000000000000000  0.5000000000000000   0.3842675000000000  0.7454460199999999  0.7500000000000000   0.3842675000000000  0.2545539800000000  0.2500000000000000   0.1157325000000000  0.7545539800000001  0.2500000000000000   0.1157325000000000  0.2454460200000000  0.7500000000000000   0.8842675000000000  0.2454460200000000  0.7500000000000000   0.8842675000000000  0.7545539800000001  0.2500000000000000   0.6157325000000000  0.2545539800000000  0.2500000000000000   0.6157325000000000  0.7454460199999999  0.7500000000000000   0.3822779300000000  0.0000000000000000  0.0000000000000000   0.0931792200000000  0.0000000000000000  0.5000000000000000   0.1177220700000000  0.5000000000000000  0.5000000000000000   0.2197126700000000  0.7859554500000000  0.2500000000000000   0.5000000000000000  0.8022238700000000  0.7500000000000000   0.0931792200000000  0.0000000000000000  0.0000000000000000   0.3822779300000000  0.0000000000000000  0.5000000000000000   0.2197126700000000  0.2140445500000000  0.7500000000000000   0.0000000000000000  0.6977761300000000  0.2500000000000000   0.2802873300000000  0.2859554500000000  0.2500000000000000   0.1177220700000000  0.5000000000000000  0.0000000000000000   0.2802873300000000  0.7140445500000000  0.7500000000000000   0.4068207800000000  0.5000000000000000  0.0000000000000000   0.4068207800000000  0.5000000000000000  0.5000000000000000   0.8822779300000000  0.5000000000000000  0.0000000000000000   0.5931792200000000  0.5000000000000000  0.5000000000000000   0.6177220700000000  0.0000000000000000  0.5000000000000000   0.7197126700000001  0.2859554500000000  0.2500000000000000   0.0000000000000000  0.3022238700000000  0.7500000000000000   0.5931792200000000  0.5000000000000000  0.0000000000000000   0.8822779300000000  0.5000000000000000  0.5000000000000000   0.7197126700000001  0.7140445500000000  0.7500000000000000   0.5000000000000000  0.1977761300000000  0.2500000000000000   0.7802873299999999  0.7859554500000000  0.2500000000000000   0.6177220700000000  0.0000000000000000  0.0000000000000000   0.7802873299999999  0.2140445500000000  0.7500000000000000   0.9068207800000000  0.0000000000000000  0.0000000000000000   0.9068207800000000  0.0000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     4     4 0.000 0.000 0.000