# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/978181db-51ea-4c19-bf25-c9580cb6f358/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 Pr4Si4N7ClO3 / P2_12_12_1 (19) / materials id 699390](https://mdr.nims.go.jp/datasets/3edb77bf-8cc2-47db-972b-e6d16ad50e57)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </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>  28</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>   4</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  12</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Pr Si N Cl O   1.0    10.3234089600000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3882708800000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.5242972500000000 Pr Si N Cl O  16  16  28   4  12Direct   0.8173912600000000  0.1884346700000000  0.0437245900000000   0.1064626200000000  0.6074312300000000  0.1018507200000000   0.1934104500000000  0.9496414700000000  0.1785159100000000   0.4558404000000000  0.6840899300000001  0.1913018800000000   0.5441596000000000  0.1840899300000000  0.3086981200000000   0.8065895500000000  0.4496414700000000  0.3214840900000000   0.8935373800000000  0.1074312300000000  0.3981492800000000   0.1826087400000000  0.6884346700000000  0.4562754100000000   0.6826087400000000  0.8115653300000000  0.5437245900000001   0.3935373800000000  0.3925687700000000  0.6018507200000001   0.3065895500000000  0.0503585300000000  0.6785159100000000   0.0441596000000000  0.3159100700000000  0.6913018799999999   0.9558404000000000  0.8159100699999999  0.8086981200000000   0.6934104500000000  0.5503585300000000  0.8214840900000000   0.6064626200000001  0.8925687700000000  0.8981492799999999   0.3173912600000000  0.3115653300000000  0.9562754100000000   0.5728466999999999  0.4287844800000000  0.0712269500000000   0.7474799000000000  0.6983631500000000  0.0758751200000000   0.0807108600000000  0.2420514800000000  0.1955932800000000   0.3038375100000000  0.4186725400000000  0.2445074600000000   0.6961624900000001  0.9186725400000000  0.2554925400000000   0.9192891400000001  0.7420514800000000  0.3044067200000000   0.2525201000000000  0.1983631500000000  0.4241248800000000   0.4271533000000000  0.9287844800000000  0.4287730500000000   0.9271533000000000  0.5712155200000000  0.5712269500000000   0.7525201000000000  0.3016368500000000  0.5758751200000001   0.4192891400000000  0.7579485200000000  0.6955932800000000   0.1961624900000000  0.5813274600000000  0.7445074600000000   0.8038375100000000  0.0813274600000000  0.7554925400000000   0.5807108599999999  0.2579485200000000  0.8044067200000000   0.2474799000000000  0.8016368500000000  0.9241248800000000   0.0728467000000000  0.0712155200000000  0.9287730500000000   0.6340888499999999  0.5786334900000000  0.0539974500000000   0.2878535200000000  0.7581585000000000  0.0755240300000000   0.0517770700000000  0.1330504500000000  0.0774987500000000   0.6503698099999999  0.8257294700000000  0.1302915800000000   0.4224615500000000  0.4446243200000000  0.1351633800000000   0.1741995000000000  0.3704858300000000  0.1502376200000000   0.8702170100000000  0.6507532600000000  0.1766620500000000   0.1297829900000000  0.1507532600000000  0.3233379500000000   0.8258004999999999  0.8704858300000000  0.3497623800000000   0.5775384500000000  0.9446243200000000  0.3648366200000000   0.3496301900000000  0.3257294700000000  0.3697084200000000   0.9482229300000000  0.6330504500000000  0.4225012500000000   0.7121464800000000  0.2581585000000000  0.4244759700000000   0.3659111500000000  0.0786334900000000  0.4460025500000000   0.8659111500000000  0.4213665100000000  0.5539974500000000   0.2121464800000000  0.2418415000000000  0.5755240300000000   0.4482229300000000  0.8669495500000000  0.5774987499999999   0.8496301900000001  0.1742705300000000  0.6302915800000000   0.0775384500000000  0.5553756800000000  0.6351633800000001   0.3258005000000000  0.6295141700000000  0.6502376200000000   0.6297829900000000  0.3492467400000000  0.6766620500000000   0.3702170100000000  0.8492467400000000  0.8233379500000000   0.6741995000000001  0.1295141700000000  0.8497623800000000   0.9224615500000000  0.0553756800000000  0.8648366199999999   0.1503698100000000  0.6742705300000000  0.8697084200000000   0.5517770700000000  0.3669495500000000  0.9225012500000001   0.7878535200000000  0.7418415000000000  0.9244759700000000   0.1340888500000000  0.9213665100000000  0.9460025500000000   0.4258751800000000  0.0770359800000000  0.0694489100000000   0.5741248200000000  0.5770359800000000  0.4305510900000000   0.0741248200000000  0.9229640200000000  0.5694489100000000   0.9258751800000000  0.4229640200000000  0.9305510900000000   0.6668923800000000  0.3344530900000000  0.1590324800000000   0.7401932099999999  0.0679100500000000  0.2111337500000000   0.9293013700000000  0.2853517600000000  0.2360386000000000   0.0706986300000000  0.7853517600000000  0.2639614000000000   0.2598067900000000  0.5679100500000001  0.2888662500000000   0.3331076200000000  0.8344530900000000  0.3409675200000000   0.8331076200000000  0.6655469100000000  0.6590324800000000   0.7598067900000001  0.9320899499999999  0.7111337500000000   0.5706986300000000  0.7146482400000000  0.7360386000000000   0.4293013700000000  0.2146482400000000  0.7639614000000000   0.2401932100000000  0.4320899500000000  0.7888662500000000   0.1668923800000000  0.1655469100000000  0.8409675200000000vasp-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     2     2 0.000 0.000 0.000