# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bc117f56-a044-47be-949b-a07f4bdfca30/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 Ca2PN3 / Cmce (64) / materials id 8977](https://mdr.nims.go.jp/datasets/8856c997-a448-4b9e-aa44-26c993800e09)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 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 N P Ca   1.0     5.1722974700000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2543823799999991    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1821126199999998 N P Ca  24   8  16Direct   0.7500000000000000  0.2897277800000000  0.7500000000000000   0.2500000000000000  0.2102722200000000  0.2500000000000000   0.7500000000000000  0.2102722200000000  0.2500000000000000   0.2500000000000000  0.2897277800000000  0.7500000000000000   0.0000000000000000  0.0875861700000000  0.8598871900000000   0.5000000000000000  0.4124138300000000  0.1401128100000000   0.0000000000000000  0.4124138300000000  0.3598871900000000   0.5000000000000000  0.3402778900000000  0.5486018200000000   0.0000000000000000  0.3402778900000000  0.9513981800000000   0.5000000000000000  0.1597221100000000  0.0486018200000000   0.0000000000000000  0.1597221100000000  0.4513981800000000   0.5000000000000000  0.0875861700000000  0.6401128100000000   0.2500000000000000  0.7897277800000000  0.7500000000000000   0.7500000000000000  0.7102722200000000  0.2500000000000000   0.2500000000000000  0.7102722200000000  0.2500000000000000   0.7500000000000000  0.7897277800000000  0.7500000000000000   0.5000000000000000  0.5875861700000000  0.8598871900000000   0.0000000000000000  0.9124138300000000  0.1401128100000000   0.5000000000000000  0.9124138300000000  0.3598871900000000   0.0000000000000000  0.8402778900000000  0.5486018200000000   0.5000000000000000  0.8402778900000000  0.9513981800000000   0.0000000000000000  0.6597221099999999  0.0486018200000000   0.5000000000000000  0.6597221099999999  0.4513981800000000   0.0000000000000000  0.5875861700000000  0.6401128100000000   0.5000000000000000  0.2444490800000000  0.6645289300000000   0.5000000000000000  0.2555509200000000  0.1645289300000000   0.0000000000000000  0.2555509200000000  0.3354710700000000   0.0000000000000000  0.2444490800000000  0.8354710700000000   0.0000000000000000  0.7444490800000000  0.6645289300000000   0.0000000000000000  0.7555509200000000  0.1645289300000000   0.5000000000000000  0.7555509200000000  0.3354710700000000   0.5000000000000000  0.7444490800000000  0.8354710700000000   0.0000000000000000  0.1375563300000000  0.0740967400000000   0.5000000000000000  0.1375563300000000  0.4259032600000000   0.0000000000000000  0.3624436700000000  0.5740967400000000   0.5000000000000000  0.3624436700000000  0.9259032600000000   0.0000000000000000  0.0515716300000000  0.6424092100000001   0.5000000000000000  0.4484283700000000  0.3575907900000000   0.0000000000000000  0.4484283700000000  0.1424092100000000   0.5000000000000000  0.0515716300000000  0.8575907899999999   0.5000000000000000  0.6375563300000000  0.0740967400000000   0.0000000000000000  0.6375563300000000  0.4259032600000000   0.5000000000000000  0.8624436700000000  0.5740967400000000   0.0000000000000000  0.8624436700000000  0.9259032600000000   0.5000000000000000  0.5515716300000000  0.6424092100000001   0.0000000000000000  0.9484283700000000  0.3575907900000000   0.5000000000000000  0.9484283700000000  0.1424092100000000   0.0000000000000000  0.5515716300000000  0.8575907899999999vasp-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