{"id":"W2339730738","doi":"10.1021/acs.jpca.6b01655","title":"A New Allotrope of Nitrogen as High-Energy Density Material","year":2016,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":97,"is_retracted":false,"has_abstract":true,"ca_institutions":"Canadian Light Source (Canada); University of Saskatchewan","funders":"Natural Sciences and Engineering Research Council of Canada; National Natural Science Foundation of China","keywords":"Metadynamics; Intermolecular force; Chemical physics; Molecule; Metastability; Ionic bonding; Crystal (programming language); Materials science; Crystal structure prediction; Lattice energy; Crystal structure; Nitrogen; Energetic material; Dissociation (chemistry); Kinetic energy; Crystallography; Chemistry; Molecular dynamics; Computational chemistry; Physical chemistry; Organic chemistry; Ion; Physics","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00004883569,0.0001568212,0.0003509093,0.000005958835,0.0000446755,0.000006555325,0.0003337268,0.00002062877,0.0001903164],"category_scores_gemma":[0.00001606799,0.00008131271,0.0001986892,0.00006776966,0.0001342753,0.0001021531,0.0001402514,0.0001181146,0.000008435148],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002828372,"about_ca_system_score_gemma":0.00006710694,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00007448543,"about_ca_topic_score_gemma":1.183346e-7,"domain_scores_codex":[0.9991833,0.00002375402,0.0002688319,0.00009214607,0.0002477643,0.0001841986],"domain_scores_gemma":[0.9989581,0.000164115,0.0004033818,0.0002085316,0.0001557683,0.0001100747],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00021568,0.0001131607,0.00004976081,0.000007618115,0.000198954,0.000001190956,0.00006404227,0.00004468449,0.9904558,0.006128097,0.0006689423,0.002052065],"study_design_scores_gemma":[0.0003703288,0.00003889401,0.00001253918,0.00003045091,0.00006650919,0.000002689825,0.00002709106,0.00000134929,0.6380888,0.3611554,0.0001397183,0.00006627598],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9814047,0.00001614406,0.01620042,0.0002743504,0.00002875941,0.00002204338,0.00001993485,0.000006402004,0.002027253],"genre_scores_gemma":[0.9973255,0.000003492874,0.0001311136,0.00001554852,0.002162543,8.315285e-7,0.000001469524,0.00001574623,0.0003437085],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3550273,"threshold_uncertainty_score":0.3315836,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004676994680151796,"score_gpt":0.2171006685345095,"score_spread":0.2124236738543577,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}