# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f316d0dd-acc9-45c8-830d-b77cc48ae0a8/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 Nd7(S2Cl3)3 / P2/c (13) / materials id 559337](https://mdr.nims.go.jp/datasets/adacfa9a-2d56-4bca-9ae1-587344c4fd91)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  24</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  36</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 S Cl   1.0    24.0938690000000015    0.0000000000000000   -0.0060488200000000     0.0000000000000000    6.6314720500000002    0.0000000000000000    -0.9305711700000000    0.0000000000000000    6.8391575299999996 Nd S Cl  14  12  18Direct   0.0000000000000000  0.2861218200000000  0.2500000000000000   0.8564560500000000  0.6958759500000000  0.1206747500000000   0.5762696100000000  0.2805476500000000  0.4905025400000000   0.0000000000000000  0.7138781800000000  0.7500000000000000   0.8564560500000000  0.3041240500000000  0.6206747500000001   0.2852732700000000  0.3043746400000000  0.3634409000000000   0.5762696100000000  0.7194523500000001  0.9905025400000000   0.7147267300000000  0.6956253600000000  0.6365590999999999   0.7147267300000000  0.3043746400000000  0.1365591000000000   0.2852732700000000  0.6956253600000000  0.8634409000000001   0.4237303900000000  0.2805476500000000  0.0094974600000000   0.1435439500000000  0.3041240500000000  0.8793252499999999   0.4237303900000000  0.7194523500000001  0.5094974600000000   0.1435439500000000  0.6958759500000000  0.3793252500000000   0.7826581300000000  0.5552728100000000  0.3806150000000000   0.0714427800000000  0.5384510000000000  0.0743965000000000   0.2173418700000000  0.4447271900000000  0.6193850000000001   0.9285572200000000  0.5384510000000000  0.4256035000000000   0.0714427800000000  0.4615490000000000  0.5743965000000000   0.3609665500000000  0.5541382300000000  0.1893310700000000   0.6390334500000000  0.4458617700000000  0.8106689300000001   0.9285572200000000  0.4615490000000000  0.9256035000000000   0.3609665500000000  0.4458617700000000  0.6893310699999999   0.7826581300000000  0.4447271900000000  0.8806150000000000   0.6390334500000000  0.5541382300000000  0.3106689300000000   0.2173418700000000  0.5552728100000000  0.1193850000000000   0.8096325000000000  0.0658783800000000  0.2697861500000000   0.1903675000000000  0.9341216200000000  0.7302138499999999   0.4449204100000000  0.1169010200000000  0.3889286300000000   0.6780166300000000  0.9195143800000000  0.9627919600000000   0.3219833700000000  0.9195143800000000  0.5372080400000000   0.9401486800000000  0.0443287600000000  0.5551290300000000   0.5000000000000000  0.4451785700000000  0.7500000000000000   0.5550795900000001  0.8830989800000000  0.6110713700000000   0.0598513200000000  0.9556712400000000  0.4448709700000000   0.5550795900000001  0.1169010200000000  0.1110713700000000   0.6780166300000000  0.0804856200000000  0.4627919600000000   0.5000000000000000  0.5548214300000001  0.2500000000000000   0.4449204100000000  0.8830989800000000  0.8889286300000000   0.3219833700000000  0.0804856200000000  0.0372080400000000   0.0598513200000000  0.0443287600000000  0.9448709700000000   0.1903675000000000  0.0658783800000000  0.2302138500000000   0.9401486800000000  0.9556712400000000  0.0551290300000000   0.8096325000000000  0.9341216200000000  0.7697861500000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     3     3 0.000 0.000 0.000