# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cf65cdc9-ed36-49d3-a898-51099de11dfa/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 CaSiN2 / Pbca (61) / materials id 568965](https://mdr.nims.go.jp/datasets/55a2751a-01c8-4def-b5d4-7a35daecdbc8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  32</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</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 Ca Si N   1.0     5.1047977400000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1598450099999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.7989862300000006 Ca Si N  16  16  32Direct   0.6510123500000000  0.2745386000000000  0.8124233900000000   0.7404890300000000  0.5090365200000000  0.9348450600000000   0.2404890300000000  0.9909634800000000  0.0651549400000000   0.8489876500000000  0.7254613999999999  0.3124233900000000   0.3489876500000000  0.7254613999999999  0.1875766100000000   0.2595109700000000  0.0090365200000000  0.5651549400000000   0.2595109700000000  0.4909634800000000  0.0651549400000000   0.3489876500000000  0.7745386000000000  0.6875766100000000   0.1510123500000000  0.2254614000000000  0.1875766100000000   0.1510123500000000  0.2745386000000000  0.6875766100000000   0.7404890300000000  0.9909634800000000  0.4348450600000000   0.6510123500000000  0.2254614000000000  0.3124233900000000   0.2404890300000000  0.5090365200000000  0.5651549400000000   0.7595109700000000  0.0090365200000000  0.9348450600000000   0.7595109700000000  0.4909634800000000  0.4348450600000000   0.8489876500000000  0.7745386000000000  0.8124233900000000   0.2730166800000000  0.4836204100000000  0.3119188600000000   0.6820940500000000  0.2297900700000000  0.0627463200000000   0.6820940500000000  0.2702099300000000  0.5627463200000000   0.1820940500000000  0.2702099300000000  0.9372536800000000   0.8179059500000000  0.7702099300000000  0.5627463200000000   0.3179059500000000  0.7702099300000000  0.9372536800000000   0.8179059500000000  0.7297900700000000  0.0627463200000000   0.7269833200000000  0.5163795900000000  0.6880811400000000   0.1820940500000000  0.2297900700000000  0.4372536800000000   0.2269833200000000  0.9836204100000000  0.3119188600000000   0.7269833200000000  0.9836204100000000  0.1880811400000000   0.3179059500000000  0.7297900700000000  0.4372536800000000   0.2269833200000000  0.5163795900000000  0.8119188600000000   0.2730166800000000  0.0163795900000000  0.8119188600000000   0.7730166800000000  0.4836204100000000  0.1880811400000000   0.7730166800000000  0.0163795900000000  0.6880811400000000   0.3060372300000000  0.4279536300000000  0.9098636500000000   0.5973754300000000  0.5241767600000000  0.2852599800000000   0.3472920500000000  0.2772088100000000  0.5362776800000000   0.7778899200000000  0.6813194499999999  0.6628610400000000   0.9026245700000000  0.0241767600000000  0.2852599800000000   0.7221100800000000  0.1813194500000000  0.6628610400000000   0.2221100800000000  0.3186805500000000  0.3371389600000000   0.4026245700000000  0.4758232400000000  0.7147400200000000   0.5973754300000000  0.9758232400000000  0.7852599800000000   0.1527079500000000  0.7227911899999999  0.0362776800000000   0.1939627700000000  0.9279536300000000  0.9098636500000000   0.0973754300000000  0.9758232400000000  0.7147400200000000   0.2778899200000000  0.8186805500000001  0.3371389600000000   0.8060372300000000  0.4279536300000000  0.5901363500000000   0.1527079500000000  0.7772088100000000  0.5362776800000000   0.8472920500000000  0.2227911900000000  0.4637223200000000   0.6527079499999999  0.7227911899999999  0.4637223200000000   0.6939627700000000  0.9279536300000000  0.5901363500000000   0.0973754300000000  0.5241767600000000  0.2147400200000000   0.1939627700000000  0.5720463700000000  0.4098636500000000   0.2221100800000000  0.1813194500000000  0.8371389600000000   0.3472920500000000  0.2227911900000000  0.0362776800000000   0.4026245700000000  0.0241767600000000  0.2147400200000000   0.6527079499999999  0.7772088100000000  0.9637223200000000   0.2778899200000000  0.6813194499999999  0.8371389600000000   0.7221100800000000  0.3186805500000000  0.1628610400000000   0.9026245700000000  0.4758232400000000  0.7852599800000000   0.8060372300000000  0.0720463700000000  0.0901363500000000   0.8472920500000000  0.2772088100000000  0.9637223200000000   0.7778899200000000  0.8186805500000001  0.1628610400000000   0.3060372300000000  0.0720463700000000  0.4098636500000000   0.6939627700000000  0.5720463700000000  0.0901363500000000vasp-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     1 0.000 0.000 0.000