Upload omc25_exact_stats.json with huggingface_hub
Browse files- omc25_exact_stats.json +71 -0
omc25_exact_stats.json
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{
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"atoms_per_cell_exact": {
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"max": 300,
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"mean": 128.49092480553153,
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"min": 13
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},
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"cell_edge_angstrom": {
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"max": 65.19642639160156,
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"mean": 11.639967918395996,
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"min": 2.913654327392578
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},
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"element_symbols": [
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"H",
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"B",
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"C",
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"N",
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"O",
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"F",
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"Si",
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"P",
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"S",
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"Cl",
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"Br",
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"I"
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],
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"elements_exact": {
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"B": 443,
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"Br": 3624,
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"C": 628684,
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"Cl": 9574,
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"F": 8540,
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"H": 661781,
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"I": 588,
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"N": 54760,
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"O": 97327,
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"P": 2936,
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"S": 16248,
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"Si": 2135
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},
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"energy_total_eV": {
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"max": -75.47430239,
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"min": -2073.75957963
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},
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"frames_per_crystal_exact": {
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"max": 123,
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"mean": 119.86309420916163,
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"min": 2
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},
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"genarris_step_counts": {
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"gener": 5685,
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"press": 5885
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},
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"n_atom_frames": 178106924,
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"n_crystals": 11570,
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"n_elements": 12,
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"n_frames": 1386816,
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"n_spacegroups": 122,
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"spacegroup_range": [
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1,
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182
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],
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"split": "val",
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"z_value_counts": {
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"1": 550,
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"2": 4562,
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"4": 5357,
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"6": 113,
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"8": 977,
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"16": 11
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}
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}
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