omc25_exact_stats.json

{
  "atoms_per_cell_exact": {
    "max": 300,
    "mean": 128.49092480553153,
    "min": 13
  },
  "cell_edge_angstrom": {
    "max": 65.19642639160156,
    "mean": 11.639967918395996,
    "min": 2.913654327392578
  },
  "element_symbols": [
    "H",
    "B",
    "C",
    "N",
    "O",
    "F",
    "Si",
    "P",
    "S",
    "Cl",
    "Br",
    "I"
  ],
  "elements_exact": {
    "B": 443,
    "Br": 3624,
    "C": 628684,
    "Cl": 9574,
    "F": 8540,
    "H": 661781,
    "I": 588,
    "N": 54760,
    "O": 97327,
    "P": 2936,
    "S": 16248,
    "Si": 2135
  },
  "energy_total_eV": {
    "max": -75.47430239,
    "min": -2073.75957963
  },
  "frames_per_crystal_exact": {
    "max": 123,
    "mean": 119.86309420916163,
    "min": 2
  },
  "genarris_step_counts": {
    "gener": 5685,
    "press": 5885
  },
  "n_atom_frames": 178106924,
  "n_crystals": 11570,
  "n_elements": 12,
  "n_frames": 1386816,
  "n_spacegroups": 122,
  "spacegroup_range": [
    1,
    182
  ],
  "split": "val",
  "z_value_counts": {
    "1": 550,
    "2": 4562,
    "4": 5357,
    "6": 113,
    "8": 977,
    "16": 11
  }
}