# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/23dae97f-bb95-4af1-b14c-432237261837/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 Ca2VN3 / C2/c (15) / materials id 17892](https://mdr.nims.go.jp/datasets/7fefa2a3-7ac3-4efd-93e3-35cb937e0db1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>V </c><c>     50.94100000</c><c>     11.00000000</c><c>  PAW_PBE V_pv 07Sep2000                </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 N Ca V   1.0     5.5480631599999999    0.0000000000000000   -0.0115158600000000     0.0000000000000000   10.3267733300000000    0.0000000000000000    -0.4380900500000000    0.0000000000000000   11.5004986900000006 N Ca V  24  16   8Direct   0.0000000000000000  0.9072479700000000  0.7500000000000000   0.5000000000000000  0.5927520300000000  0.2500000000000000   0.5000000000000000  0.9953930400000000  0.7500000000000000   0.0000000000000000  0.5046069600000000  0.2500000000000000   0.8274509400000000  0.8362491700000000  0.1279085300000000   0.1725490600000000  0.8362491700000000  0.3720914700000000   0.6725490599999999  0.6637508300000000  0.8720914700000000   0.3274509400000000  0.6637508300000000  0.6279085300000000   0.2864314300000000  0.9071349900000000  0.9631307200000000   0.7864314299999999  0.5928650100000000  0.4631307200000000   0.2135685700000000  0.5928650100000000  0.0368692800000000   0.7135685700000001  0.9071349900000000  0.5368692800000000   0.5000000000000000  0.4072479700000000  0.7500000000000000   0.0000000000000000  0.0927520300000000  0.2500000000000000   0.0000000000000000  0.4953930400000000  0.7500000000000000   0.5000000000000000  0.0046069600000000  0.2500000000000000   0.3274509400000000  0.3362491700000000  0.1279085300000000   0.6725490599999999  0.3362491700000000  0.3720914700000000   0.1725490600000000  0.1637508300000000  0.8720914700000000   0.8274509400000000  0.1637508300000000  0.6279085300000000   0.7864314299999999  0.4071349900000000  0.9631307200000000   0.2864314300000000  0.0928650100000000  0.4631307200000000   0.7135685700000001  0.0928650100000000  0.0368692800000000   0.2135685700000000  0.4071349900000000  0.5368692800000000   0.7731251000000000  0.6124927700000000  0.0772099500000000   0.7395603700000000  0.7964495800000000  0.3523875000000000   0.2395603700000000  0.7035504200000000  0.8523875000000000   0.7604396300000000  0.7035504200000000  0.6476124999999999   0.7268749000000000  0.8875072300000000  0.9227900500000000   0.2731251000000000  0.8875072300000000  0.5772099500000001   0.2268749000000000  0.6124927700000000  0.4227900500000000   0.2604396300000000  0.7964495800000000  0.1476125000000000   0.2731251000000000  0.1124927700000000  0.0772099500000000   0.2395603700000000  0.2964495800000000  0.3523875000000000   0.7395603700000000  0.2035504200000000  0.8523875000000000   0.2604396300000000  0.2035504200000000  0.6476124999999999   0.2268749000000000  0.3875072300000000  0.9227900500000000   0.7731251000000000  0.3875072300000000  0.5772099500000001   0.7268749000000000  0.1124927700000000  0.4227900500000000   0.7604396300000000  0.2964495800000000  0.1476125000000000   0.2317805300000000  0.9996283700000000  0.8376395400000000   0.7682194700000000  0.9996283700000000  0.6623604599999999   0.2682194700000000  0.5003716300000001  0.1623604600000000   0.7317805300000000  0.5003716300000001  0.3376395400000000   0.7317805300000000  0.4996283700000000  0.8376395400000000   0.2682194700000000  0.4996283700000000  0.6623604599999999   0.7682194700000000  0.0003716300000000  0.1623604600000000   0.2317805300000000  0.0003716300000000  0.3376395400000000vasp-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     4     2     2 0.000 0.000 0.000