# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c423f9ab-b6da-4617-ab18-413aa2360068/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 Sm2Zr2O7 / P2_1 (4) / materials id 772758](https://mdr.nims.go.jp/datasets/9d555adf-75af-42f0-be55-f56880351596)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>  16</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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 Sm Zr O   1.0     7.8544645300000004    0.0000000000000000    0.0002242800000000     0.0000000000000000    5.5622808499999996    0.0000000000000000    -2.0105845900000001    0.0000000000000000   13.5276552100000007 Sm Zr O   8   8  28Direct   0.1385380800000000  0.6649523800000000  0.0619606600000000   0.2361393900000000  0.2275818200000000  0.4237397700000000   0.2848287500000000  0.7550419700000000  0.6301260399999999   0.3572747700000000  0.2359823900000000  0.8940546200000000   0.6427252299999999  0.7359823900000000  0.1059453800000000   0.7151712500000000  0.2550419700000000  0.3698739600000000   0.7638606100000001  0.7275818199999999  0.5762602299999999   0.8614619200000000  0.1649523800000000  0.9380393400000000   0.0741246700000000  0.7315469000000000  0.8190269800000000   0.0281042200000000  0.2379866500000000  0.6189667400000001   0.4122944000000000  0.2215230600000000  0.1737452800000000   0.4691992600000000  0.7366405600000000  0.3744493300000000   0.5308007400000000  0.2366405600000000  0.6255506700000000   0.5877056000000001  0.7215230600000000  0.8262547200000000   0.9718957800000000  0.7379866500000001  0.3810332600000000   0.9258753300000000  0.2315469000000000  0.1809730200000000   0.0802870300000000  0.4476495700000000  0.9141458400000000   0.0035023700000000  0.5752785000000000  0.6752661799999999   0.1723627200000000  0.3520437800000000  0.1830593600000000   0.2233849300000000  0.6348245000000000  0.3880217900000000   0.1435202000000000  0.9517865900000000  0.9336901200000000   0.0652595500000000  0.9556187400000000  0.5205457700000000   0.1354635100000000  0.0335003300000000  0.7301298000000001   0.3687259600000000  0.8950434600000000  0.1218087300000000   0.4221515500000000  0.0807000900000000  0.3258579900000000   0.2722001000000000  0.3521872100000000  0.5872663900000000   0.3237188500000000  0.6066442800000000  0.7992566000000000   0.4164127200000000  0.4236549700000000  0.0495846500000000   0.5525082700000000  0.4597506200000000  0.4773377700000000   0.5232146200000001  0.5275736200000001  0.2657649500000000   0.4767853800000000  0.0275736200000000  0.7342350500000000   0.4474917300000000  0.9597506200000000  0.5226622300000000   0.5835872799999999  0.9236549700000000  0.9504153500000000   0.6762811500000000  0.1066442800000000  0.2007434000000000   0.7277998999999999  0.8521872100000000  0.4127336100000000   0.5778484500000001  0.5807000900000000  0.6741420100000000   0.6312740400000000  0.3950434600000000  0.8781912700000000   0.8645364900000000  0.5335003300000001  0.2698702000000000   0.9347404500000001  0.4556187400000000  0.4794542300000000   0.8564798000000000  0.4517865900000000  0.0663098800000000   0.7766150700000000  0.1348245000000000  0.6119782100000000   0.8276372800000000  0.8520437800000000  0.8169406400000000   0.9964976300000000  0.0752785000000000  0.3247338200000000   0.9197129700000000  0.9476495700000001  0.0858541600000000vasp-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     4     1 0.000 0.000 0.000