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| type | Atom type indexes | type.raw |\| Natoms + Nspins| Integers that start with 0. The first `Natoms` entries represent real atom types, followed by `Nspins` entries representing virtual atom types. |
151
-
| coord | Coordinates | coord.raw | Å | Nframes \* (Natoms + Nspins) \* 3 | The first `3 \* Natoms` columns represent the coordinates of real atoms, followed by `3 \* Nspins` columns representing the coordinates of virtual atoms. |
152
-
| box | Boxes | box.raw | Å | Nframes \* 3 \* 3 | in the order `XX XY XZ YX YY YZ ZX ZY ZZ`|
153
-
| energy | Frame energies | energy.raw | eV | Nframes |
154
-
| force | Atomic and magnetic forces | force.raw | eV/Å | Nframes \* (Natoms + Nspins) \* 3 | The first `3 \* Natoms` columns represent atomic forces, followed by `3 \* Nspins` columns representing magnetic forces. |
155
-
| virial | Frame virial | virial.raw | eV | Nframes \* 9| in the order `XX XY XZ YX YY YZ ZX ZY ZZ`|
148
+
| ID | Property | Raw file | Unit | Shape | Description |
| type | Atom type indexes | type.raw |\\| Natoms + Nspins | Integers that start with 0. The first `Natoms` entries represent real atom types, followed by `Nspins` entries representing virtual atom types. |
151
+
| coord | Coordinates | coord.raw | Å | Nframes * (Natoms + Nspins) * 3 | The first `3 \* Natoms` columns represent the coordinates of real atoms, followed by `3 \* Nspins` columns representing the coordinates of virtual atoms. |
152
+
| box | Boxes | box.raw | Å | Nframes * 3 * 3 | in the order `XX XY XZ YX YY YZ ZX ZY ZZ`|
153
+
| energy | Frame energies | energy.raw | eV | Nframes ||
154
+
| force | Atomic and magnetic forces | force.raw | eV/Å | Nframes * (Natoms + Nspins) * 3 | The first `3 \* Natoms` columns represent atomic forces, followed by `3 \* Nspins` columns representing magnetic forces. |
155
+
| virial | Frame virial | virial.raw | eV | Nframes * 9 | in the order `XX XY XZ YX YY YZ ZX ZY ZZ`|
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