# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bdea0049-d13f-4689-a9c8-084493cbc8de/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 NaPr4I7N2 / Pna2_1 (33) / materials id 570548](https://mdr.nims.go.jp/datasets/32b5c88b-2225-49f1-87d1-b8c9b944446d)

## 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>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </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 Pr I N   1.0    13.9887971199999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8322598800000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.9549604699999996 Na Pr I N   4  16  28   8Direct   0.0973612900000000  0.9466679800000000  0.7550635600000000   0.4026387100000000  0.4466679800000000  0.2550635600000000   0.5973612900000000  0.5533320200000000  0.7550635600000000   0.9026387100000000  0.0533320200000000  0.2550635600000000   0.5889382599999999  0.8899426200000000  0.5564083200000001   0.1043292000000000  0.4100952700000000  0.8200680600000000   0.5860546000000000  0.8731917400000000  0.0787739700000000   0.0860546000000000  0.6268082600000000  0.0787739700000000   0.3956708000000000  0.9100952700000000  0.3200680600000000   0.6043292000000000  0.0899047300000000  0.8200680600000000   0.5882134299999999  0.1235587500000000  0.3139961900000000   0.9139454000000000  0.3731917400000000  0.5787739700000001   0.8956708000000000  0.5899047300000000  0.3200680600000000   0.0882134300000000  0.3764412500000000  0.3139961900000000   0.4110617400000000  0.1100573800000000  0.0564083200000000   0.4117865700000000  0.8764412500000001  0.8139961900000000   0.9110617400000000  0.3899426200000000  0.0564083200000000   0.0889382600000000  0.6100573800000000  0.5564083200000001   0.9117865700000000  0.6235587499999999  0.8139961900000000   0.4139454000000000  0.1268082600000000  0.5787739700000001   0.9721377900000000  0.1826057400000000  0.7895043800000000   0.2935551200000000  0.1866452000000000  0.2997566200000000   0.2699241600000000  0.8698025000000000  0.0863021500000000   0.2348161000000000  0.6031268800000000  0.3291641600000000   0.2520185200000000  0.4255575400000000  0.0390363300000000   0.0529238300000000  0.1748663100000000  0.1111708900000000   0.7300758400000000  0.1301975000000000  0.5863021500000001   0.2651839000000000  0.1031268800000000  0.8291641600000000   0.4807689400000000  0.6468429400000000  0.9603337800000000   0.5192310600000001  0.3531570600000000  0.4603337800000000   0.4721377900000000  0.3173942600000000  0.7895043800000000   0.7699241600000000  0.6301975000000000  0.0863021500000000   0.0278622100000000  0.8173942600000000  0.2895043800000000   0.4470761700000000  0.6748663100000001  0.6111708900000000   0.7651839000000000  0.3968731200000000  0.8291641600000000   0.7479814800000000  0.5744424600000000  0.5390363300000001   0.2300758400000000  0.3698025000000000  0.5863021500000001   0.2064448800000000  0.6866452000000001  0.7997566200000000   0.7348161000000000  0.8968731200000000  0.3291641600000000   0.5278622100000000  0.6826057400000001  0.2895043800000000   0.7935551199999999  0.3133548000000000  0.2997566200000000   0.5529238300000000  0.3251336900000000  0.1111708900000000   0.0192310600000000  0.1468429400000000  0.4603337800000000   0.9807689400000000  0.8531570600000000  0.9603337800000000   0.2479814800000000  0.9255575400000000  0.5390363300000001   0.9470761700000000  0.8251336900000000  0.6111708900000000   0.7520185200000000  0.0744424600000000  0.0390363300000000   0.7064448800000001  0.8133547999999999  0.7997566200000000   0.5039005700000000  0.9875236400000000  0.9427553500000000   0.9960370700000000  0.4956186900000000  0.1919962500000000   0.0039005700000000  0.5124763600000000  0.9427553500000000   0.9960994300000000  0.4875236400000000  0.4427553500000000   0.4960994300000000  0.0124763600000000  0.4427553500000000   0.0039629300000000  0.5043813100000001  0.6919962500000000   0.4960370700000000  0.0043813100000000  0.1919962500000000   0.5039629299999999  0.9956186900000000  0.6919962500000000vasp-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