# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5ed5a21b-4a8e-4f6b-b44e-31fee377da7e/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 Ho2Si4CN6 / P2_1/c (14) / materials id 6825](https://mdr.nims.go.jp/datasets/32b4ed29-b8d1-4e50-a99f-01628a6a3014)

## 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>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_3 06Sep2000                </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 Ho   1.0     5.8932823699999997    0.0000000000000000    0.0021715900000000     0.0000000000000000    9.8900585799999998    0.0000000000000000    -5.8422379299999996    0.0000000000000000   10.2811485200000003 C N Si Ho   4  24  16   8Direct   0.0261344700000000  0.2093641800000000  0.7528964000000000   0.9738655300000000  0.7093641800000000  0.7471036000000000   0.9738655300000000  0.7906358200000000  0.2471036000000000   0.0261344700000000  0.2906358200000000  0.2528964000000000   0.7021561000000001  0.4474473900000000  0.6348708900000000   0.2978439000000000  0.9474473900000000  0.8651291100000000   0.2978439000000000  0.5525526100000000  0.3651291100000000   0.7021561000000001  0.0525526100000000  0.1348708900000000   0.5235335900000000  0.2389550300000000  0.7480698200000000   0.4764664100000000  0.7389550300000001  0.7519301800000000   0.4764664100000000  0.7610449699999999  0.2519301800000000   0.5235335900000000  0.2610449700000000  0.2480698200000000   0.5074713800000000  0.2096136600000000  0.5009313900000000   0.4925286200000000  0.7096136600000000  0.9990686100000000   0.4925286200000000  0.7903863400000000  0.4990686100000000   0.5074713800000000  0.2903863400000000  0.0009313900000000   0.2481702800000000  0.4666381100000000  0.7245997800000000   0.7518297200000000  0.9666381100000000  0.7754002200000000   0.7518297200000000  0.5333618900000000  0.2754002200000000   0.2481702800000000  0.0333618900000000  0.2245997800000000   0.0581005800000000  0.4558205800000000  0.8998639300000000   0.9418994200000000  0.9558205800000000  0.6001360700000000   0.9418994200000000  0.5441794200000001  0.1001360700000000   0.0581005800000000  0.0441794200000000  0.3998639300000000   0.0400572500000000  0.2104037900000000  0.0094211300000000   0.9599427500000000  0.7104037900000000  0.4905788700000000   0.9599427500000000  0.7895962100000000  0.9905788700000000   0.0400572500000000  0.2895962100000000  0.5094211300000000   0.6798955799999999  0.2733751000000000  0.6590908500000000   0.3201044200000000  0.7733751000000000  0.8409091500000000   0.3201044200000000  0.7266249000000000  0.3409091500000000   0.6798955799999999  0.2266249000000000  0.1590908500000000   0.2036491300000000  0.2962276600000000  0.6770073900000000   0.7963508699999999  0.7962276600000000  0.8229926100000000   0.7963508699999999  0.7037723400000000  0.3229926100000000   0.2036491300000000  0.2037723400000000  0.1770073900000000   0.1650017400000000  0.2874825000000000  0.9206505500000000   0.8349982600000000  0.7874825000000000  0.5793494500000000   0.8349982600000000  0.7125175000000000  0.0793494500000000   0.1650017400000000  0.2125175000000000  0.4206505500000000   0.0037256600000000  0.0215257100000000  0.7495432799999999   0.9962743400000000  0.5215257099999999  0.7504567200000000   0.9962743400000000  0.9784742900000000  0.2504567200000000   0.0037256600000000  0.4784742900000000  0.2495432800000000   0.6547591200000000  0.0876599600000000  0.9176278600000000   0.3452408800000000  0.5876599600000000  0.5823721399999999   0.3452408800000000  0.9123400400000000  0.0823721400000000   0.6547591200000000  0.4123400400000000  0.4176278600000000   0.3292286800000000  0.9329792400000000  0.5943821100000000   0.6707713200000001  0.4329792400000000  0.9056178900000000   0.6707713200000001  0.0670207600000000  0.4056178900000000   0.3292286800000000  0.5670207600000000  0.0943821100000000vasp-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