# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1b6b5856-31d2-428e-88c4-51770f5e136d/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 Ca5Al2(SiN4)2 / Pbcn (60) / materials id 866314](https://mdr.nims.go.jp/datasets/4a53f582-732d-4e98-8cf3-3c525f3ba453)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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>  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 Al Si N   1.0     9.2004598699999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.1264326499999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.4075503999999999 Ca Al Si N  20   8   8  32Direct   0.6982164799999999  0.8298780299999999  0.1041958100000000   0.8017835200000000  0.6701219700000001  0.6041958100000000   0.1982164800000000  0.6701219700000001  0.8958041900000000   0.3017835200000000  0.8298780299999999  0.3958041900000000   0.3017835200000000  0.1701219700000000  0.8958041900000000   0.1982164800000000  0.3298780300000000  0.3958041900000000   0.8017835200000000  0.3298780300000000  0.1041958100000000   0.6982164799999999  0.1701219700000000  0.6041958100000000   0.0000000000000000  0.6362988600000000  0.2500000000000000   0.5000000000000000  0.8637011400000000  0.7500000000000000   0.0000000000000000  0.3637011400000000  0.7500000000000000   0.5000000000000000  0.1362988600000000  0.2500000000000000   0.6406965099999999  0.8745430700000000  0.4256698200000000   0.8593034900000001  0.6254569300000000  0.9256698200000000   0.1406965100000000  0.6254569300000000  0.5743301800000000   0.3593034900000000  0.8745430700000000  0.0743301800000000   0.3593034900000000  0.1254569300000000  0.5743301800000000   0.1406965100000000  0.3745430700000000  0.0743301800000000   0.8593034900000001  0.3745430700000000  0.4256698200000000   0.6406965099999999  0.1254569300000000  0.9256698200000000   0.6451825900000000  0.5899277700000001  0.2634945800000000   0.8548174100000000  0.9100722300000000  0.7634945800000000   0.1451825900000000  0.9100722300000000  0.7365054200000001   0.3548174100000000  0.5899277700000001  0.2365054200000000   0.3548174100000000  0.4100722300000000  0.7365054200000001   0.1451825900000000  0.0899277700000000  0.2365054200000000   0.8548174100000000  0.0899277700000000  0.2634945800000000   0.6451825900000000  0.4100722300000000  0.7634945800000000   0.9936888500000000  0.9052084000000000  0.0706678800000000   0.5063111499999999  0.5947916000000000  0.5706678800000000   0.4936888500000000  0.5947916000000000  0.9293321200000000   0.0063111500000000  0.9052084000000000  0.4293321200000000   0.0063111500000000  0.0947916000000000  0.9293321200000000   0.4936888500000000  0.4052084000000000  0.4293321200000000   0.5063111499999999  0.4052084000000000  0.0706678800000000   0.9936888500000000  0.0947916000000000  0.5706678800000000   0.9525147600000000  0.6381956900000000  0.0906243000000000   0.5474852400000000  0.8618043100000000  0.5906243000000000   0.4525147600000000  0.8618043100000000  0.9093757000000000   0.0474852400000000  0.6381956900000000  0.4093757000000000   0.0474852400000000  0.3618043100000000  0.9093757000000000   0.4525147600000000  0.1381956900000000  0.4093757000000000   0.5474852400000000  0.1381956900000000  0.0906243000000000   0.9525147600000000  0.3618043100000000  0.5906243000000000   0.8578749999999999  0.9866248399999999  0.4947033900000000   0.6421250000000001  0.5133751600000001  0.9947033900000000   0.3578750000000000  0.5133751600000001  0.5052966100000000   0.1421250000000000  0.9866248399999999  0.0052966100000000   0.1421250000000000  0.0133751600000000  0.5052966100000000   0.3578750000000000  0.4866248400000000  0.0052966100000000   0.6421250000000001  0.4866248400000000  0.4947033900000000   0.8578749999999999  0.0133751600000000  0.9947033900000000   0.7218402900000001  0.8670234300000000  0.2678710800000000   0.7781597099999999  0.6329765700000001  0.7678710800000000   0.2218402900000000  0.6329765700000001  0.7321289200000001   0.2781597100000000  0.8670234300000000  0.2321289200000000   0.2781597100000000  0.1329765700000000  0.7321289200000001   0.2218402900000000  0.3670234300000000  0.2321289200000000   0.7781597099999999  0.3670234300000000  0.2678710800000000   0.7218402900000001  0.1329765700000000  0.7678710800000000   0.5200464899999999  0.5736060900000000  0.1613230300000000   0.9799535100000000  0.9263939100000000  0.6613230299999999   0.0200464900000000  0.9263939100000000  0.8386769700000000   0.4799535100000000  0.5736060900000000  0.3386769700000000   0.4799535100000000  0.4263939100000000  0.8386769700000000   0.0200464900000000  0.0736060900000000  0.3386769700000000   0.9799535100000000  0.0736060900000000  0.1613230300000000   0.5200464899999999  0.4263939100000000  0.6613230299999999vasp-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     1 0.000 0.000 0.000