# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/07f588fc-10ea-43bc-b343-abaffb01a000/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 NaNd4I7N2 / Pna2_1 (33) / materials id 568759](https://mdr.nims.go.jp/datasets/8ff34b37-d291-48e2-9de7-f88fdc32beec)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  56</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  16</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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 Na Nd I N   1.0    13.9671528499999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8051853799999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.8841516699999996 Na Nd I N   4  16  28   8Direct   0.4015215700000000  0.0531110900000000  0.2566190000000000   0.0984784300000000  0.5531110900000000  0.7566190000000000   0.9015215700000000  0.4468889100000000  0.2566190000000000   0.5984784300000000  0.9468889100000000  0.7566190000000000   0.8967579400000000  0.9119217200000000  0.3245711100000000   0.0872342700000000  0.1234322300000000  0.3181297500000000   0.4117585700000000  0.3923469200000000  0.0608604400000000   0.9148382500000000  0.1263799000000000  0.5833224400000000   0.5872342699999999  0.3765677700000000  0.3181297500000000   0.5851617499999999  0.6263799000000000  0.0833224400000000   0.4148382500000000  0.3736201000000000  0.5833224400000000   0.4127657300000000  0.6234322299999999  0.8181297500000000   0.9127657300000001  0.8765677700000000  0.8181297500000000   0.6032420600000000  0.4119217200000000  0.8245711099999999   0.1032420600000000  0.0880782800000000  0.8245711099999999   0.9117585700000000  0.1076530800000000  0.0608604400000000   0.0851617500000000  0.8736201000000000  0.0833224400000000   0.3967579400000000  0.5880782800000000  0.3245711100000000   0.5882414300000001  0.6076530800000000  0.5608604400000000   0.0882414300000000  0.8923469200000000  0.5608604400000000   0.7928252800000000  0.1865471300000000  0.3010925100000000   0.9821552300000000  0.6474260500000000  0.9631747800000000   0.7511784900000000  0.4286595300000000  0.0410889500000000   0.0261754800000000  0.6836926999999999  0.2923598200000000   0.5261754800000000  0.8163073000000001  0.2923598200000000   0.7488215100000000  0.9286595300000000  0.5410889500000000   0.4738245200000000  0.1836927000000000  0.7923598199999999   0.5178447700000000  0.1474260500000000  0.4631747800000000   0.7288886299999999  0.3679261100000000  0.5921734000000001   0.4821552300000000  0.8525739500000000  0.9631747800000000   0.7711113700000000  0.8679261100000000  0.0921734000000000   0.7667769200000000  0.1013472700000000  0.8345511400000000   0.2288886300000000  0.1320738900000000  0.5921734000000001   0.0178447700000000  0.3525739500000000  0.4631747800000000   0.0521986900000000  0.3228843000000000  0.1139316300000000   0.2071747200000000  0.8134528700000000  0.8010925100000000   0.2711113700000000  0.6320738900000000  0.0921734000000000   0.5521986900000000  0.1771157000000000  0.1139316300000000   0.7332230800000000  0.6013472700000000  0.3345511400000000   0.2928252800000000  0.3134528700000000  0.3010925100000000   0.2667769200000000  0.3986527300000000  0.8345511400000000   0.9478013100000000  0.6771157000000000  0.6139316300000000   0.7071747200000000  0.6865471300000000  0.8010925100000000   0.2511784900000000  0.0713404700000000  0.0410889500000000   0.4478013100000000  0.8228843000000000  0.6139316300000000   0.9738245200000000  0.3163073000000000  0.7923598199999999   0.2332230800000000  0.8986527300000000  0.3345511400000000   0.2488215100000000  0.5713404700000000  0.5410889500000000   0.0036040600000000  0.9955897500000001  0.6964123500000000   0.5038281900000000  0.5137472400000000  0.9471226300000000   0.4961718100000000  0.4862527600000000  0.4471226300000000   0.5036040600000000  0.5044102499999998  0.6964123500000000   0.9961718100000000  0.0137472400000000  0.4471226300000000   0.0038281900000000  0.9862527600000000  0.9471226300000000   0.9963959400000000  0.0044102500000000  0.1964123500000000   0.4963959400000000  0.4955897500000000  0.1964123500000000vasp-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