The MP_INSP tool is a simple utility providing access to the contents of binary data files used by the MP_tools. This option is particularly valuable in any case of doubt. Deliberately, this tool does not provide any means of editing the contents of the binary files.

Upon its invocation MP_INSP displays essential elements of the file header, including the simulation type, time step, unit cell parameters and atom info.

Code & version, no. of header lines:   MP_TOOLS 1.54 3
Substance name:                        BZOb
Data & simulation type, input method:  DL_POLY TIMESTEP CELL
Time structure t_ms,t_dump:            3.99999990E-04 64.0400009
Supercell & temperature                32 32 32 198.984192
Unit cell parameter(3), angle(3):      4.19393730 4.19393730 4.19393730 90.0000000 90.0000000 90.0000000
Atom numbers:                          5 32768 32768 32768 32768 32768 163840
Atoms & occupancies:                 Ba Zr O1 O2 O3 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000

After then the user is prompted to indicate the indices of an atom to be enquired. For the CELL data type the atoms are specified by their atom_type number and the 3 cell indices.

The following example corresponds to data of a cubic perovskite BaZrO₃, imported by the CELL method, Displaying the 1st (Ba) and 5th (O3) atoms of the 1st cell of the simulation box (indices 1 1 1)

jat, j_pos,j_row,j_layer (0 0 0 0 = new file number, 9 9 9 9 = END):  1 1 1 1
Ba               1 124.320000 5.61999989
Cell index       1 1 1
Atom position   -16.0303669 -16.0000095 -16.0043278
Atom velocity    1.99678099 0.213972330 -2.74756885
Atom force       4713.75977 3077.75708 3986.38721

jat, j_pos,j_row,j_layer (0 0 0 0 = new file number, 9 9 9 9 = END):  5 1 1 1
O3               5 14.4994001 0.910000026
Cell index       1 1 1
Atom position   -15.5447092 -16.0293999 -15.4981203
Atom velocity    0.315082103 2.82844400 -2.36962032
Atom force       562.252625 10687.8594 802.752136

For data imported by the BULK method the atoms are only identified by their label and by their input sequence index. In the following example, corresponding again to an ABO₃ cubic perovskite system, but now with mixed occupancy on the A-site, the occupancies indicate the fraction of the given species in the total number of atoms in the system.

Code & version, no. of header lines:   MP_TOOLS 1.54 3
Substance name:                        PT13ST05
Data & simulation type, input method:  GENERAL STATIC BULK
Time structure t_ms,t_dump:            0.00000000 4.59065377E-41
Supercell & temperature:               128 128 18 300.000000
Unit cell parameter(3), angle(3):      1.00000000 1.00000000 1.00000000 90.0000000 90.0000000 90.0000000
Atom numbers:                          6 212992 81920 294912 212992 376832 294912 1474560
Atoms & occupancies:                   Pb Sr Ti O1 O2 O3
                            0.144444451 5.55555560E-02 0.200000003 0.144444451 0.255555570 0.200000003

Now the atoms are specified only by two indices, the atom type and the index in the input sequence. The example below displays information on the 1st atoms of the Pb (1) and Sr (2) sequences occupying the same unit cell position in different cells/layers.

jat, relative record_index (0 = new file number, -1 = END):  1 1
Atom, type, mass, charge    Pb           1   0.00000000       0.00000000
Atom index                  1
Atom position              -63.5042915 -63.4850883 -8.48397636

jat, relative record_index (0 = new file number, -1 = END)  2 1
Atom, type, mass, charge    Sr 2 0.00000000 0.00000000
Atom index                  491521
Atom position              -63.5036545 -63.4910278 -2.48239422

jat, relative record_index (0 = new file number, -1 = END):  6 1
Atom, type, mass, charge    O3 6 0.00000000 0.00000000
Atom index                  5
Atom position               63.9949722 -63.9775887 -8.57444000