# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/40062233-74ee-4e82-9e04-3e1bc90eaa01/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 NaInP2O7 / P2_1/c (14) / materials id 6290](https://mdr.nims.go.jp/datasets/ac979683-58ed-45be-9c18-f4eaa5f7e2b4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </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 O Na P In   1.0     7.5281608499999999    0.0000000000000000   -0.0101596000000000     0.0000000000000000    8.2027126999999993    0.0000000000000000    -3.7057199800000000    0.0000000000000000    9.1393192299999999 O Na P In  28   4   8   4Direct   0.6253874100000000  0.8911660500000000  0.8940652400000000   0.9683949700000000  0.4111506300000000  0.6271741600000000   0.0316050300000000  0.9111506300000000  0.8728258400000000   0.0316050300000000  0.5888493699999999  0.3728258400000000   0.9683949700000000  0.0888493700000000  0.1271741600000000   0.1287057600000000  0.1645290000000000  0.5661988800000000   0.8712942400000000  0.6645289999999999  0.9338011200000000   0.8712942400000000  0.8354710000000000  0.4338011200000000   0.8185587900000000  0.3710905500000000  0.0922869200000000   0.1814412100000000  0.8710905500000000  0.4077130800000000   0.1814412100000000  0.6289094500000000  0.9077130799999999   0.8185587900000000  0.1289094500000000  0.5922869200000001   0.8241995300000000  0.2235004000000000  0.8735359100000000   0.1758004700000000  0.7235004000000000  0.6264640900000000   0.1758004700000000  0.7764996000000000  0.1264640900000000   0.8241995300000000  0.2764996000000000  0.3735359100000000   0.3005125400000000  0.2119234400000000  0.3868689100000000   0.6994874600000001  0.7119234400000001  0.1131310900000000   0.6994874600000001  0.7880765600000000  0.6131310900000000   0.5401356300000000  0.5880644900000001  0.8541700000000000   0.3746125900000000  0.1088339500000000  0.1059347600000000   0.6253874100000000  0.6088339500000000  0.3940652400000000   0.3005125400000000  0.2880765600000000  0.8868689100000000   0.3746125900000000  0.3911660500000000  0.6059347600000000   0.5401356300000000  0.9119355099999999  0.3541700000000000   0.4598643700000000  0.4119355100000000  0.1458300000000000   0.4598643700000000  0.0880644900000000  0.6458300000000000   0.1287057600000000  0.3354710000000000  0.0661988800000000   0.7147359799999999  0.4780201100000000  0.7133570000000000   0.7147359799999999  0.0219798900000000  0.2133570000000000   0.2852640200000000  0.9780201100000000  0.7866430000000000   0.2852640200000000  0.5219798900000000  0.2866430000000000   0.6729505300000000  0.7158923900000000  0.9518712100000000   0.9250652800000000  0.2479249700000000  0.0384751400000000   0.0749347200000000  0.7479249700000000  0.4615248600000000   0.0749347200000000  0.7520750300000000  0.9615248600000000   0.9250652800000000  0.2520750300000000  0.5384751400000001   0.3270494700000000  0.2841076100000000  0.0481287900000000   0.3270494700000000  0.2158923900000000  0.5481287900000000   0.6729505300000000  0.7841076100000000  0.4518712100000000   0.2534475800000000  0.5034465600000000  0.7506586500000000   0.7465524200000000  0.0034465600000000  0.7493413500000000   0.7465524200000000  0.4965534400000000  0.2493413500000000   0.2534475800000000  0.9965534400000000  0.2506586500000000vasp-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     3     2     2 0.000 0.000 0.000