# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1a90fc2d-e338-4bae-bca6-2d434dae0332/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 Sr3MoN4 / Pbca (61) / materials id 31356](https://mdr.nims.go.jp/datasets/bce02724-3cf7-4923-97c6-fa64b085b961)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  48</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Mo</c><c>     95.94000000</c><c>     12.00000000</c><c>  PAW_PBE Mo_pv 04Feb2005               </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 N Sr Mo   1.0     9.6468883099999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.4797704500000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4441696299999993 N Sr Mo  32  24   8Direct   0.4441211200000000  0.5067664200000002  0.1573969500000000   0.9441211200000000  0.9932335799999999  0.8426030500000000   0.0558788800000000  0.4932335800000000  0.6573969500000000   0.5558788800000001  0.0067664200000000  0.3426030500000000   0.5558788800000001  0.4932335800000000  0.8426030500000000   0.0558788800000000  0.0067664200000000  0.1573969500000000   0.9441211200000000  0.5067664200000002  0.3426030500000000   0.4441211200000000  0.9932335799999999  0.6573969500000000   0.3887995500000000  0.7236345900000001  0.9952515400000000   0.8887995500000000  0.7763654100000000  0.0047484600000000   0.1112004500000000  0.2763654100000000  0.4952515400000000   0.6112004500000000  0.2236345900000000  0.5047484600000001   0.6112004500000000  0.2763654100000000  0.0047484600000000   0.1112004500000000  0.2236345900000000  0.9952515400000000   0.8887995500000000  0.7236345900000001  0.5047484600000001   0.1874290400000000  0.9698911700000000  0.4957300900000000   0.2156321000000000  0.6781231500000000  0.2377063600000000   0.7156321000000000  0.8218768500000000  0.7622936400000000   0.2843679000000000  0.3218768500000000  0.7377063600000000   0.7843679000000000  0.1781231500000000  0.2622936400000000   0.7843679000000000  0.3218768500000000  0.7622936400000000   0.2843679000000000  0.1781231500000000  0.2377063600000000   0.7156321000000000  0.6781231500000000  0.2622936400000000   0.2156321000000000  0.8218768500000000  0.7377063600000000   0.1874290400000000  0.5301088300000000  0.9957300900000000   0.6874290400000000  0.9698911700000000  0.0042699100000000   0.3125709600000000  0.4698911700000000  0.4957300900000000   0.8125709600000000  0.0301088300000000  0.5042699100000000   0.8125709600000000  0.4698911700000000  0.0042699100000000   0.3125709600000000  0.0301088300000000  0.9957300900000000   0.6874290400000000  0.5301088300000000  0.5042699100000000   0.3887995500000000  0.7763654100000000  0.4952515400000000   0.9736100800000000  0.6031458400000000  0.1261936700000000   0.4736100800000000  0.8968541600000000  0.8738063300000000   0.5263899200000000  0.3968541600000000  0.6261936699999999   0.0263899200000000  0.1031458400000000  0.3738063300000000   0.0263899200000000  0.3968541600000000  0.8738063300000000   0.5263899200000000  0.1031458400000000  0.1261936700000000   0.4736100800000000  0.6031458400000000  0.3738063300000000   0.9736100800000000  0.8968541600000000  0.6261936699999999   0.6345415000000000  0.6454511000000001  0.0265127900000000   0.1345415000000000  0.8545488999999999  0.9734872100000000   0.8654585000000000  0.3545489000000000  0.5265127900000000   0.3654585000000000  0.1454511000000000  0.4734872100000000   0.3654585000000000  0.3545489000000000  0.9734872100000000   0.8654585000000000  0.1454511000000000  0.0265127900000000   0.1345415000000000  0.6454511000000001  0.4734872100000000   0.6345415000000000  0.8545488999999999  0.5265127900000000   0.3070044400000000  0.8843911200000000  0.2887089300000000   0.8070044400000000  0.8843911200000000  0.2112910700000000   0.1929955600000000  0.3843911200000000  0.2887089300000000   0.6929955600000000  0.1156088800000000  0.7112910700000000   0.6929955600000000  0.3843911200000000  0.2112910700000000   0.1929955600000000  0.1156088800000000  0.7887089300000000   0.8070044400000000  0.6156088800000000  0.7112910700000000   0.3070044400000000  0.6156088800000000  0.7887089300000000   0.3103195900000000  0.6119448300000000  0.1003085400000000   0.8103195900000000  0.8880551700000000  0.8996914600000000   0.1896804100000000  0.3880551700000000  0.6003085400000000   0.6896804100000000  0.1119448300000000  0.3996914600000000   0.6896804100000000  0.3880551700000000  0.8996914600000000   0.1896804100000000  0.1119448300000000  0.1003085400000000   0.8103195900000000  0.6119448300000000  0.3996914600000000   0.3103195900000000  0.8880551700000000  0.6003085400000000vasp-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