# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b38f75f4-eac5-4ce8-881c-d6caae9e4228/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 Ca5(SiN3)2 / C2/c (15) / materials id 571333](https://mdr.nims.go.jp/datasets/c5ec2068-c621-461a-b38c-015ad09c214a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</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     9.7443504900000004    0.0000000000000000   -0.0164418600000000     0.0000000000000000    6.0012839800000002    0.0000000000000000    -2.2471185999999999    0.0000000000000000   12.4301765799999995 Ca Si N  20   8  24Direct   0.4357037600000000  0.2400845000000000  0.0008856700000000   0.5000000000000000  0.8792730400000000  0.2500000000000000   0.8463025900000000  0.0885535400000000  0.7832626200000000   0.5000000000000000  0.1207269600000000  0.7500000000000000   0.5642962400000000  0.2400845000000000  0.4991143300000000   0.4357037600000000  0.7599155000000000  0.5008856699999999   0.8463025900000000  0.9114464600000000  0.2832626200000000   0.5642962400000000  0.7599155000000000  0.9991143300000001   0.1536974100000000  0.9114464600000000  0.2167373800000000   0.1536974100000000  0.0885535400000000  0.7167373800000000   0.9357037600000000  0.7400845000000000  0.0008856700000000   0.0000000000000000  0.3792730400000000  0.2500000000000000   0.3463025900000000  0.5885535399999999  0.7832626200000000   0.0000000000000000  0.6207269600000000  0.7500000000000000   0.0642962400000000  0.7400845000000000  0.4991143300000000   0.9357037600000000  0.2599155000000000  0.5008856699999999   0.3463025900000000  0.4114464600000000  0.2832626200000000   0.0642962400000000  0.2599155000000000  0.9991143300000001   0.6536974099999999  0.4114464600000000  0.2167373800000000   0.6536974099999999  0.5885535399999999  0.7167373800000000   0.7769011600000000  0.1289875800000000  0.0761730300000000   0.7769011600000000  0.8710124200000000  0.5761730300000000   0.2230988400000000  0.1289875800000000  0.4238269700000000   0.2230988400000000  0.8710124200000000  0.9238269700000000   0.2769011600000000  0.6289875800000000  0.0761730300000000   0.2769011600000000  0.3710124200000000  0.5761730300000000   0.7230988400000000  0.6289875800000000  0.4238269700000000   0.7230988400000000  0.3710124200000000  0.9238269700000000   0.3498326600000000  0.0403004200000000  0.3518059700000000   0.9432419500000000  0.9583300000000000  0.6277610100000000   0.2766013800000000  0.0674160900000000  0.5634496000000000   0.9432419500000000  0.0416700000000000  0.1277610100000000   0.6501673400000000  0.9596995800000000  0.6481940300000000   0.7233986200000000  0.9325839100000000  0.4365504000000000   0.0567580500000000  0.9583300000000000  0.8722389900000000   0.3498326600000000  0.9596995800000000  0.8518059700000000   0.7233986200000000  0.0674160900000000  0.9365504000000000   0.0567580500000000  0.0416700000000000  0.3722389900000000   0.2766013800000000  0.9325839100000000  0.0634496000000000   0.6501673400000000  0.0403004200000000  0.1481940300000000   0.8498326600000000  0.5403004200000000  0.3518059700000000   0.4432419500000000  0.4583300000000000  0.6277610100000000   0.7766013800000000  0.5674160900000000  0.5634496000000000   0.4432419500000000  0.5416700000000000  0.1277610100000000   0.1501673400000000  0.4596995800000000  0.6481940300000000   0.2233986200000000  0.4325839100000000  0.4365504000000000   0.5567580500000000  0.4583300000000000  0.8722389900000000   0.8498326600000000  0.4596995800000000  0.8518059700000000   0.2233986200000000  0.5674160900000000  0.9365504000000000   0.5567580500000000  0.5416700000000000  0.3722389900000000   0.7766013800000000  0.4325839100000000  0.0634496000000000   0.1501673400000000  0.5403004200000000  0.1481940300000000vasp-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     3     2 0.000 0.000 0.000