# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/90beeb58-9c3e-4db2-87b4-ff93170acdb7/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 Nd4Si4N7ClO3 / P2_12_12_1 (19) / materials id 677703](https://mdr.nims.go.jp/datasets/3b4fd6b5-b7a1-4d81-879c-54cd60abd326)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 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>  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 Nd Si N Cl O   1.0    10.2779793099999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3377320400000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4756948100000002 Nd Si N Cl O  16  16  28   4  12Direct   0.8174364199999999  0.6880876100000000  0.0439707500000000   0.1074812400000000  0.1082432100000000  0.1027114700000000   0.1931730300000000  0.4491553700000000  0.1783920700000000   0.4556188300000000  0.1840008500000000  0.1907771600000000   0.5443811700000001  0.6840008500000000  0.3092228400000000   0.8068269700000000  0.9491553700000001  0.3216079300000000   0.8925187600000000  0.6082432099999999  0.3972885300000000   0.1825635800000000  0.1880876100000000  0.4560292500000000   0.6825635800000001  0.3119123900000000  0.5439707499999999   0.3925187600000000  0.8917567900000000  0.6027114700000000   0.3068269700000000  0.5508446300000001  0.6783920700000000   0.0443811700000000  0.8159991500000000  0.6907771600000000   0.9556188300000000  0.3159991500000000  0.8092228400000000   0.6931730300000001  0.0508446300000000  0.8216079300000000   0.6074812400000000  0.3917567900000000  0.8972885300000000   0.3174364200000000  0.8119123900000000  0.9560292500000001   0.5724317200000000  0.9290380100000000  0.0708346500000000   0.7476088400000001  0.1986284400000000  0.0752430900000000   0.0800483000000000  0.7420955900000000  0.1959307100000000   0.3035115600000000  0.9192689400000000  0.2446215200000000   0.6964884400000000  0.4192689400000000  0.2553784800000000   0.9199517000000000  0.2420955900000000  0.3040692900000000   0.2523911600000000  0.6986284400000000  0.4247569100000000   0.4275682800000000  0.4290380100000000  0.4291653500000000   0.9275682800000000  0.0709619900000000  0.5708346500000000   0.7523911599999999  0.8013715600000000  0.5752430900000001   0.4199517000000000  0.2579044100000000  0.6959307100000001   0.1964884400000000  0.0807310600000000  0.7446215199999999   0.8035115600000000  0.5807310600000000  0.7553784800000000   0.5800483000000001  0.7579044100000000  0.8040692899999999   0.2476088400000000  0.3013715600000000  0.9247569100000000   0.0724317200000000  0.5709619900000000  0.9291653500000000   0.6332320800000000  0.0794907200000000  0.0527087200000000   0.2879313900000000  0.2579742200000000  0.0767838400000000   0.0501487600000000  0.6321340300000000  0.0784465400000000   0.6496025999999999  0.3263889600000000  0.1296525100000000   0.4215145800000000  0.9460662900000000  0.1343303400000000   0.1735378800000000  0.8710357200000001  0.1495108400000000   0.8709146900000000  0.1500246500000000  0.1759248900000000   0.1290853100000000  0.6500246500000000  0.3240751100000000   0.8264621200000000  0.3710357200000000  0.3504891600000000   0.5784854200000000  0.4460662900000000  0.3656696600000000   0.3503974000000000  0.8263889600000001  0.3703474900000000   0.9498512400000000  0.1321340300000000  0.4215534600000000   0.7120686100000000  0.7579742200000000  0.4232161600000000   0.3667679200000000  0.5794907200000000  0.4472912800000000   0.8667679200000000  0.9205092800000000  0.5527087200000000   0.2120686100000000  0.7420257800000001  0.5767838400000000   0.4498512400000000  0.3678659700000000  0.5784465400000001   0.8503974000000000  0.6736110399999999  0.6296525100000000   0.0784854200000000  0.0539337100000000  0.6343303400000000   0.3264621200000000  0.1289642800000000  0.6495108400000000   0.6290853100000000  0.8499753500000000  0.6759248900000000   0.3709146900000000  0.3499753500000000  0.8240751100000000   0.6735378800000000  0.6289642799999999  0.8504891600000000   0.9215145800000000  0.5539337100000000  0.8656696600000000   0.1496026000000000  0.1736110400000000  0.8703474900000000   0.5501487600000000  0.8678659700000000  0.9215534600000000   0.7879313900000000  0.2420257800000000  0.9232161600000000   0.1332320800000000  0.4205092800000000  0.9472912800000000   0.4240476400000000  0.5786679100000001  0.0712092000000000   0.5759523600000001  0.0786679100000000  0.4287908000000000   0.0759523600000000  0.4213320900000000  0.5712092000000000   0.9240476399999999  0.9213320900000000  0.9287908000000000   0.6668279300000000  0.8341833000000000  0.1588860800000000   0.7406575500000000  0.5691581299999999  0.2108613900000000   0.9280601500000000  0.7856492200000000  0.2364739000000000   0.0719398500000000  0.2856492200000000  0.2635261000000000   0.2593424500000000  0.0691581300000000  0.2891386100000000   0.3331720700000000  0.3341833000000000  0.3411139200000000   0.8331720700000000  0.1658167000000000  0.6588860800000000   0.7593424500000000  0.4308418700000000  0.7108613900000000   0.5719398500000000  0.2143507800000000  0.7364739000000000   0.4280601500000000  0.7143507800000000  0.7635261000000000   0.2406575500000000  0.9308418700000000  0.7891386100000000   0.1668279300000000  0.6658166999999999  0.8411139200000000vasp-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