# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/98cdbdd7-b02a-4e50-b4f6-09d2ad9fd28b/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 Na2In2Sb3 / P2_1/c (14) / materials id 541692](https://mdr.nims.go.jp/datasets/bda046db-bd49-4f56-aaa2-ee0ab958b544)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  48</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 In Sb   1.0    14.7905339500000004    0.0000001000000000   -0.0017287900000000     0.0000000100000000    7.4462685700000000    0.0000005400000000     0.0008309400000000    0.0000012300000000   15.3324424300000004 Na In Sb  16  16  24Direct   0.1412806200000000  0.0374772000000000  0.4866093900000000   0.8587193800000000  0.5374771899999999  0.0133906000000000   0.8587193800000000  0.9625228000000000  0.5133906100000001   0.1412806200000000  0.4625228100000000  0.9866094000000000   0.6623316699999999  0.4317387100000000  0.5324225400000000   0.3376683100000000  0.9317388400000000  0.9675774600000000   0.3376683300000000  0.5682612899999999  0.4675774600000000   0.6623316900000000  0.0682611600000000  0.0324225400000000   0.9200031900000000  0.4418683700000000  0.6195973500000000   0.0799968000000000  0.9418684000000001  0.8804026700000001   0.0799968100000000  0.5581316300000000  0.3804026500000000   0.9200032000000000  0.0581316000000000  0.1195973300000000   0.4378519600000000  0.0869517700000000  0.4064127500000000   0.5621480300000000  0.5869518899999999  0.0935872400000000   0.5621480400000001  0.9130482300000000  0.5935872500000000   0.4378519700000000  0.4130481100000000  0.9064127600000000   0.6804265100000000  0.7227648700000000  0.3577922300000000   0.3195734900000000  0.2227649300000000  0.1422077500000000   0.3195734900000000  0.2772351300000000  0.6422077700000000   0.6804265100000000  0.7772350700000000  0.8577922500000000   0.0931957700000000  0.2307247000000000  0.2247691800000000   0.9068042199999999  0.7307246600000000  0.2752308100000000   0.9068042300000000  0.7692753000000000  0.7752308200000000   0.0931957800000000  0.2692753400000000  0.7247691900000000   0.8161421700000000  0.2531823600000000  0.3412639000000000   0.1838578400000000  0.7531823900000000  0.1587361000000000   0.1838578300000000  0.7468176399999999  0.6587361000000000   0.8161421600000001  0.2468176100000000  0.8412639000000000   0.5870883300000000  0.2388263100000000  0.2544224000000000   0.4129116700000000  0.7388262999999999  0.2455775900000000   0.4129116700000000  0.7611736900000000  0.7455776000000001   0.5870883300000000  0.2611737000000000  0.7544224100000000   0.9797408000000000  0.0502227200000000  0.3442467800000000   0.0202592000000000  0.5502227900000001  0.1557532000000000   0.0202592000000000  0.9497772799999999  0.6557532200000000   0.9797408000000000  0.4497772100000000  0.8442468000000000   0.8452604200000000  0.5738150200000001  0.4358651800000000   0.1547395700000000  0.0738150800000000  0.0641348200000000   0.1547395800000000  0.4261849800000000  0.5641348200000000   0.8452604300000000  0.9261849200000000  0.9358651800000000   0.6565106600000000  0.0797730100000000  0.4141088200000000   0.3434893400000000  0.5797730900000000  0.0858911600000000   0.3434893400000000  0.9202269900000000  0.5858911800000000   0.6565106600000000  0.4202269100000000  0.9141088400000000   0.7531991300000000  0.1465657300000000  0.6701013700000000   0.2468008700000000  0.6465657100000000  0.8298986400000000   0.2468008700000000  0.8534342699999999  0.3298986300000000   0.7531991300000000  0.3534342900000000  0.1701013600000000   0.5160687800000000  0.5183718399999999  0.3592391700000000   0.4839312200000000  0.0183719000000000  0.1407608200000000   0.4839312200000000  0.4816281600000000  0.6407608300000001   0.5160687800000000  0.9816281000000000  0.8592391800000000   0.7400696300000000  0.7608194300000000  0.6815549300000000   0.2599303800000000  0.2608194100000000  0.8184450800000000   0.2599303700000000  0.2391805700000000  0.3184450700000000   0.7400696200000000  0.7391805900000000  0.1815549200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     1 0.000 0.000 0.000