# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/17d905bb-c307-4d06-9f3e-4216ec308bec/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 Y2Si4CN6 / P2_1/c (14) / materials id 6353](https://mdr.nims.go.jp/datasets/475dfff2-af5d-4e42-96ef-6e299099eb58)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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 C N Si Y   1.0     5.9105521799999998    0.0000000000000000   -0.0002617200000000     0.0000000000000000    9.9075375599999997    0.0000000000000000    -5.8609161700000003    0.0000000000000000   10.3114222600000005 C N Si Y   4  24  16   8Direct   0.9748535900000000  0.2089780100000000  0.2467477300000000   0.0251464100000000  0.7089780100000000  0.2532522700000000   0.0251464100000000  0.7910219900000000  0.7532522699999999   0.9748535900000000  0.2910219900000000  0.7467477300000001   0.2984430700000000  0.4467086800000000  0.3644269200000000   0.7015569300000000  0.9467086800000000  0.1355730800000000   0.7015569300000000  0.5532913200000000  0.6355730800000000   0.2984430700000000  0.0532913200000000  0.8644269200000000   0.4788517200000000  0.2380085800000000  0.2529938400000000   0.5211482800000000  0.7380085800000000  0.2470061600000000   0.5211482800000000  0.7619914200000000  0.7470061600000000   0.4788517200000000  0.2619914200000000  0.7529938400000000   0.4943378700000000  0.2093195400000000  0.4987259400000000   0.5056621299999999  0.7093195400000001  0.0012740600000000   0.5056621299999999  0.7906804600000000  0.5012740600000001   0.4943378700000000  0.2906804600000000  0.9987259400000000   0.7552843100000000  0.4654019500000000  0.2769423600000000   0.2447156900000000  0.9654019500000000  0.2230576400000000   0.2447156900000000  0.5345980500000000  0.7230576399999999   0.7552843100000000  0.0345980500000000  0.7769423600000001   0.9417702600000000  0.4562096400000000  0.1008192800000000   0.0582297400000000  0.9562096400000000  0.3991807200000000   0.0582297400000000  0.5437903600000000  0.8991807200000000   0.9417702600000000  0.0437903600000000  0.6008192800000001   0.9615976600000000  0.2129934600000000  0.9905288900000000   0.0384023400000000  0.7129934600000001  0.5094711100000000   0.0384023400000000  0.7870065400000000  0.0094711100000000   0.9615976600000000  0.2870065400000000  0.4905288900000000   0.3213355400000000  0.2726551300000000  0.3408561300000000   0.6786644600000000  0.7726551300000000  0.1591438700000000   0.6786644600000000  0.7273448700000000  0.6591438700000001   0.3213355400000000  0.2273448700000000  0.8408561300000000   0.7980130599999999  0.2950165800000000  0.3233327700000000   0.2019869400000000  0.7950165800000000  0.1766672300000000   0.2019869400000000  0.7049834200000000  0.6766672300000001   0.7980130599999999  0.2049834200000000  0.8233327699999999   0.8358566000000001  0.2879298000000000  0.0794276900000000   0.1641434000000000  0.7879298000000000  0.4205723100000000   0.1641434000000000  0.7120702000000000  0.9205723100000001   0.8358566000000001  0.2120702000000000  0.5794276899999999   0.9956891600000000  0.0211323800000000  0.2499324200000000   0.0043108400000000  0.5211323800000001  0.2500675800000000   0.0043108400000000  0.9788676200000000  0.7500675800000001   0.9956891600000000  0.4788676200000000  0.7499324199999999   0.3446845500000000  0.0874884000000000  0.0816448700000000   0.6553154500000000  0.5874884000000000  0.4183551300000000   0.6553154500000000  0.9125116000000000  0.9183551300000000   0.3446845500000000  0.4125116000000000  0.5816448700000000   0.6705118600000000  0.9337117100000000  0.4053739800000000   0.3294881400000000  0.4337117100000000  0.0946260200000000   0.3294881400000000  0.0662882900000000  0.5946260200000000   0.6705118600000000  0.5662882900000000  0.9053739800000000vasp-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