# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/49d24d38-e89a-4dae-beee-e5265847079c/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 SrTaNO2 / C2 (5) / materials id 849636](https://mdr.nims.go.jp/datasets/b763546d-0dd1-4311-a55a-a6adf2413779)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Sr Ta N O   1.0     7.9215886299999996    0.0000000000000000   -0.0047847100000000     0.0000000000000000    8.1709574299999996    0.0000000000000000     0.0050897600000000    0.0000000000000000    8.0068966300000000 Sr Ta N O   8   8   8  16Direct   0.0000000000000000  0.9964904999999999  0.0000000000000000   0.0000000000000000  0.5068617500000000  0.0000000000000000   0.0000000000000000  0.5087064500000000  0.5000000000000000   0.0000000000000000  0.9961972700000000  0.5000000000000000   0.5000000000000000  0.4964905000000000  0.0000000000000000   0.5000000000000000  0.0068617500000000  0.0000000000000000   0.5000000000000000  0.0087064500000000  0.5000000000000000   0.5000000000000000  0.4961972700000000  0.5000000000000000   0.2535271000000000  0.7467175200000000  0.2585887700000000   0.7524114800000000  0.2636654400000000  0.7484495099999999   0.7464729000000000  0.7467175200000000  0.7414112300000000   0.2475885200000000  0.2636654400000000  0.2515504800000000   0.7535271000000000  0.2467175200000000  0.2585887700000000   0.2524114800000000  0.7636654400000000  0.7484495099999999   0.2464729000000000  0.2467175200000000  0.7414112300000000   0.7475885200000000  0.7636654400000000  0.2515504800000000   0.7505666600000001  0.4993116900000000  0.7561562900000001   0.7886008700000000  0.2467140500000000  0.5001609900000000   0.2113991300000000  0.2467140500000000  0.4998390100000000   0.2494333400000000  0.4993116900000000  0.2438437200000000   0.2505666600000000  0.9993116900000000  0.7561562900000001   0.2886008700000000  0.7467140500000000  0.5001609900000000   0.7113991300000000  0.7467140500000000  0.4998390100000000   0.7494333399999999  0.9993116900000000  0.2438437200000000   0.7502593300000000  0.4965359000000000  0.2386079300000000   0.7951783100000001  0.7459648200000000  0.0007118800000000   0.0001431500000000  0.2479958100000000  0.8000867000000000   0.0000343600000000  0.7489657500000000  0.2850131600000000   0.9998568500000000  0.2479958200000000  0.1999133000000000   0.9999656400000000  0.7489657500000000  0.7149868400000000   0.2048216900000000  0.7459648200000000  0.9992881200000000   0.2497406600000000  0.4965359000000000  0.7613920800000000   0.2502593300000000  0.9965359000000000  0.2386079300000000   0.2951783100000000  0.2459648200000000  0.0007118800000000   0.5001431500000000  0.7479958099999999  0.8000867000000000   0.5000343600000000  0.2489657500000000  0.2850131600000000   0.4998568500000000  0.7479958200000000  0.1999133000000000   0.4999656400000000  0.2489657500000000  0.7149868400000000   0.7048216899999999  0.2459648200000000  0.9992881200000000   0.7497406600000001  0.9965359000000000  0.7613920800000000vasp-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     2     2     2 0.000 0.000 0.000