# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4cf5b23c-9288-4b38-aba0-0f6443bc24b1/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 Nb3SI7 / P2_1/c (14) / materials id 541158](https://mdr.nims.go.jp/datasets/8e788ffe-d063-4807-80e1-d25a8bca5729)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>   8</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 I Nb S   1.0    15.5869242299999993    0.0000000000000000    0.1191952300000000     0.0000000000000000   12.4583607700000005    0.0000000000000000    -1.2124391600000000    0.0000000000000000    7.6868741800000002 I Nb S  28  12   4Direct   0.8650643900000000  0.7755310900000000  0.9220794600000000   0.1349356100000000  0.2755310900000000  0.5779205400000000   0.1349356100000000  0.2244689100000000  0.0779205400000000   0.8650643900000000  0.7244689100000000  0.4220794600000000   0.7676638700000000  0.9874821300000000  0.5806556300000000   0.2323361300000000  0.4874821300000000  0.9193443700000000   0.2323361300000000  0.0125178700000000  0.4193443700000000   0.7676638700000000  0.5125178699999999  0.0806556300000000   0.6245692400000000  0.2543116200000000  0.5660153299999999   0.3754307600000000  0.7543116200000000  0.9339846700000000   0.3754307600000000  0.7456883800000000  0.4339846700000000   0.6245692400000000  0.2456883800000000  0.0660153300000000   0.6316460600000000  0.7177862699999999  0.6360414300000000   0.3683539400000000  0.2177862700000000  0.8639585700000000   0.3683539400000000  0.2822137300000000  0.3639585700000000   0.6316460600000000  0.7822137300000001  0.1360414300000000   0.8617801800000000  0.2273579300000000  0.8790959100000000   0.1382198200000000  0.7273579299999999  0.6209040900000000   0.1382198200000000  0.7726420700000000  0.1209040900000000   0.8617801800000000  0.2726420700000000  0.3790959100000000   0.9775605500000000  0.0061409700000000  0.2367377300000000   0.0224394500000000  0.5061409700000000  0.2632622700000000   0.0224394500000000  0.9938590300000000  0.7632622700000000   0.9775605500000000  0.4938590300000000  0.7367377300000000   0.5502146100000000  0.9954809999999999  0.7734315000000000   0.4497853900000000  0.4954810000000000  0.7265685000000000   0.4497853900000000  0.0045190000000000  0.2265685000000000   0.5502146100000000  0.5045190000000002  0.2734315000000000   0.7065343200000000  0.1111938900000000  0.8422303400000000   0.2934656800000000  0.6111938900000000  0.6577696600000000   0.2934656800000000  0.8888061100000000  0.1577696600000000   0.7065343200000000  0.3888061100000000  0.3422303400000000   0.7084077100000000  0.8887474600000000  0.8694874600000000   0.2915922900000000  0.3887474600000000  0.6305125400000000   0.2915922900000000  0.1112525400000000  0.1305125400000000   0.7084077100000000  0.6112525400000000  0.3694874600000000   0.8626119999999999  0.0019344900000000  0.9169772400000000   0.1373880000000000  0.5019344900000000  0.5830227600000000   0.1373880000000000  0.9980655100000000  0.0830227600000000   0.8626119999999999  0.4980655100000000  0.4169772400000000   0.7538547500000000  0.0125573200000000  0.1072843200000000   0.2461452500000000  0.5125573200000000  0.3927156800000000   0.2461452500000000  0.9874426800000000  0.8927156800000000   0.7538547500000000  0.4874426800000000  0.6072843200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     3 0.000 0.000 0.000