{"columns":[{"name":"id","type":"string"},{"name":"hash","type":"string"},{"name":"name","type":"string"},{"name":"last_modified","type":"timestamp[us]"},{"name":"nconfigurations","type":"int32"},{"name":"nproperty_objects","type":"int64"},{"name":"nsites","type":"int64"},{"name":"nelements","type":"int32"},{"name":"elements","type":"list<element: string>"},{"name":"total_elements_ratios","type":"list<element: double>"},{"name":"nperiodic_dimensions","type":"list<element: int32>"},{"name":"dimension_types","type":"list<element: list<element: int32>>"},{"name":"energy_count","type":"int64"},{"name":"energy_mean","type":"double"},{"name":"energy_variance","type":"double"},{"name":"atomization_energy_count","type":"int64"},{"name":"adsorption_energy_count","type":"int64"},{"name":"energy_above_hull_count","type":"int64"},{"name":"formation_energy_count","type":"int64"},{"name":"atomic_forces_count","type":"int64"},{"name":"electronic_band_gap_count","type":"int64"},{"name":"cauchy_stress_count","type":"int64"},{"name":"authors","type":"list<element: string>"},{"name":"description","type":"string"},{"name":"extended_id","type":"string"},{"name":"license","type":"string"},{"name":"links","type":"string"},{"name":"publication_year","type":"string"},{"name":"doi","type":"string"},{"name":"equilibrium","type":"bool"},{"name":"methods","type":"list<element: string>"},{"name":"software","type":"list<element: string>"},{"name":"date_added_to_colabfit","type":"timestamp[us]"},{"name":"date_requested","type":"timestamp[us]"}],"n_rows":1,"rows_kept":1,"cut":false,"text_format":"parquet-jsonl-2026-10-02","bounds":{"document_bytes":16777216,"package_text_limit_bytes":33554432,"package_text_slack_bytes":1024,"rows_first":2000,"rows_last":500,"rows_between":2000,"halvings":0,"cell_chars":16384,"cell_head_chars":4096,"vector_min":64,"vector_head_fixed":16,"vector_head_variable":64,"kv_value_chars":1048576,"nesting_max":64,"binary_text":true},"cells_cut":0,"cells_bad_utf8":0,"cells_raw":0,"cells_binary":0,"cells_binary_text":0,"cells_vector":0,"n_row_groups":1,"reader":"pyarrow 23.0.1, python 3.13","created_by":"parquet-cpp-arrow version 18.1.0","schema":{"fields":[{"name":"id","type":"string","nullable":true,"metadata":[["VAST:column_id","64"]],"children":null},{"name":"hash","type":"string","nullable":true,"metadata":[["VAST:column_id","65"]],"children":null},{"name":"name","type":"string","nullable":true,"metadata":[["VAST:column_id","66"]],"children":null},{"name":"last_modified","type":"timestamp[us]","nullable":true,"metadata":[["VAST:column_id","67"]],"children":null},{"name":"nconfigurations","type":"int32","nullable":true,"metadata":[["VAST:column_id","68"]],"children":null},{"name":"nproperty_objects","type":"int64","nullable":true,"metadata":[["VAST:column_id","69"]],"children":null},{"name":"nsites","type":"int64","nullable":true,"metadata":[["VAST:column_id","70"]],"children":null},{"name":"nelements","type":"int32","nullable":true,"metadata":[["VAST:column_id","71"]],"children":null},{"name":"elements","type":"list<element: string>","nullable":true,"metadata":[["VAST:column_id","72"]],"children":[{"name":"element","type":"string","nullable":true,"metadata":[["VAST:column_id","73"]],"children":null}]},{"name":"total_elements_ratios","type":"list<element: double>","nullable":true,"metadata":[["VAST:column_id","74"]],"children":[{"name":"element","type":"double","nullable":true,"metadata":[["VAST:column_id","75"]],"children":null}]},{"name":"nperiodic_dimensions","type":"list<element: int32>","nullable":true,"metadata":[["VAST:column_id","76"]],"children":[{"name":"element","type":"int32","nullable":true,"metadata":[["VAST:column_id","77"]],"children":null}]},{"name":"dimension_types","type":"list<element: list<element: int32>>","nullable":true,"metadata":[["VAST:column_id","78"]],"children":[{"name":"element","type":"list<element: int32>","nullable":true,"metadata":[["VAST:column_id","79"]],"children":[{"name":"element","type":"int32","nullable":true,"metadata":[["VAST:column_id","80"]],"children":null}]}]},{"name":"energy_count","type":"int64","nullable":true,"metadata":[["VAST:column_id","81"]],"children":null},{"name":"energy_mean","type":"double","nullable":true,"metadata":[["VAST:column_id","82"]],"children":null},{"name":"energy_variance","type":"double","nullable":true,"metadata":[["VAST:column_id","83"]],"children":null},{"name":"atomization_energy_count","type":"int64","nullable":true,"metadata":[["VAST:column_id","84"]],"children":null},{"name":"adsorption_energy_count","type":"int64","nullable":true,"metadata":[["VAST:column_id","85"]],"children":null},{"name":"energy_above_hull_count","type":"int64","nullable":true,"metadata":[["VAST:column_id","86"]],"children":null},{"name":"formation_energy_count","type":"int64","nullable":true,"metadata":[["VAST:column_id","87"]],"children":null},{"name":"atomic_forces_count","type":"int64","nullable":true,"metadata":[["VAST:column_id","88"]],"children":null},{"name":"electronic_band_gap_count","type":"int64","nullable":true,"metadata":[["VAST:column_id","89"]],"children":null},{"name":"cauchy_stress_count","type":"int64","nullable":true,"metadata":[["VAST:column_id","90"]],"children":null},{"name":"authors","type":"list<element: string>","nullable":true,"metadata":[["VAST:column_id","91"]],"children":[{"name":"element","type":"string","nullable":true,"metadata":[["VAST:column_id","92"]],"children":null}]},{"name":"description","type":"string","nullable":true,"metadata":[["VAST:column_id","93"]],"children":null},{"name":"extended_id","type":"string","nullable":true,"metadata":[["VAST:column_id","94"]],"children":null},{"name":"license","type":"string","nullable":true,"metadata":[["VAST:column_id","95"]],"children":null},{"name":"links","type":"string","nullable":true,"metadata":[["VAST:column_id","96"]],"children":null},{"name":"publication_year","type":"string","nullable":true,"metadata":[["VAST:column_id","97"]],"children":null},{"name":"doi","type":"string","nullable":true,"metadata":[["VAST:column_id","98"]],"children":null},{"name":"equilibrium","type":"bool","nullable":true,"metadata":[["VAST:column_id","99"]],"children":null},{"name":"methods","type":"list<element: string>","nullable":true,"metadata":[["VAST:column_id","100"]],"children":[{"name":"element","type":"string","nullable":true,"metadata":[["VAST:column_id","101"]],"children":null}]},{"name":"software","type":"list<element: string>","nullable":true,"metadata":[["VAST:column_id","102"]],"children":[{"name":"element","type":"string","nullable":true,"metadata":[["VAST:column_id","103"]],"children":null}]},{"name":"date_added_to_colabfit","type":"timestamp[us]","nullable":true,"metadata":[["VAST:column_id","104"]],"children":null},{"name":"date_requested","type":"timestamp[us]","nullable":true,"metadata":[["VAST:column_id","105"]],"children":null}],"parquet":"required group field_id=-1 schema {\n  optional binary field_id=-1 id (String);\n  optional binary field_id=-1 hash (String);\n  optional binary field_id=-1 name (String);\n  optional int64 field_id=-1 last_modified (Timestamp(isAdjustedToUTC=false, timeUnit=microseconds, is_from_converted_type=false, force_set_converted_type=false));\n  optional int32 field_id=-1 nconfigurations;\n  optional int64 field_id=-1 nproperty_objects;\n  optional int64 field_id=-1 nsites;\n  optional int32 field_id=-1 nelements;\n  optional group field_id=-1 elements (List) {\n    repeated group field_id=-1 list {\n      optional binary field_id=-1 element (String);\n    }\n  }\n  optional group field_id=-1 total_elements_ratios (List) {\n    repeated group field_id=-1 list {\n      optional double field_id=-1 element;\n    }\n  }\n  optional group field_id=-1 nperiodic_dimensions (List) {\n    repeated group field_id=-1 list {\n      optional int32 field_id=-1 element;\n    }\n  }\n  optional group field_id=-1 dimension_types (List) {\n    repeated group field_id=-1 list {\n      optional group field_id=-1 element (List) {\n        repeated group field_id=-1 list {\n          optional int32 field_id=-1 element;\n        }\n      }\n    }\n  }\n  optional int64 field_id=-1 energy_count;\n  optional double field_id=-1 energy_mean;\n  optional double field_id=-1 energy_variance;\n  optional int64 field_id=-1 atomization_energy_count;\n  optional int64 field_id=-1 adsorption_energy_count;\n  optional int64 field_id=-1 energy_above_hull_count;\n  optional int64 field_id=-1 formation_energy_count;\n  optional int64 field_id=-1 atomic_forces_count;\n  optional int64 field_id=-1 electronic_band_gap_count;\n  optional int64 field_id=-1 cauchy_stress_count;\n  optional group field_id=-1 authors (List) {\n    repeated group field_id=-1 list {\n      optional binary field_id=-1 element (String);\n    }\n  }\n  optional binary field_id=-1 description (String);\n  optional binary field_id=-1 extended_id (String);\n  optional binary field_id=-1 license (String);\n  optional binary field_id=-1 links (String);\n  optional binary field_id=-1 publication_year (String);\n  optional binary field_id=-1 doi (String);\n  optional boolean field_id=-1 equilibrium;\n  optional group field_id=-1 methods (List) {\n    repeated group field_id=-1 list {\n      optional binary field_id=-1 element (String);\n    }\n  }\n  optional group field_id=-1 software (List) {\n    repeated group field_id=-1 list {\n      optional binary field_id=-1 element (String);\n    }\n  }\n  optional int64 field_id=-1 date_added_to_colabfit (Timestamp(isAdjustedToUTC=false, timeUnit=microseconds, is_from_converted_type=false, force_set_converted_type=false));\n  optional int64 field_id=-1 date_requested (Timestamp(isAdjustedToUTC=false, timeUnit=microseconds, is_from_converted_type=false, force_set_converted_type=false));\n}\n"},"kv_metadata":[["ARROW:schema",{"$cut":{"chars":6040,"head":""}}]]}
["DS_199ama4h9t7m_0","4399943190155116932988892377953567380899484999378119930019670030971090932707783163170545363650956430259325560496560217050490190602305228399973297153511965","3BPA_test_dih_beta150","2025-11-17T18:54:39.000000",2350,2350,63450,4,["C","H","N","O"],[0.4444444444444444,0.4444444444444444,0.07407407407407407,0.037037037037037035],[0],[[0,0,0]],2350,-17661.1538537839,0.009457594287123101,0,0,0,0,2350,0,0,["Dávid Péter Kovács","Cas van der Oord","Jiri Kucera","Alice E. A. Allen","Daniel J. Cole","Christoph Ortner","Gábor Csányi"],"Test configurations with fixed value for dihedral beta in alpha-gamma  plane of 150 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.","3BPA_test_dih_beta150__Kovacs-Oord-Kucera-Allen-Cole-Ortner-Csanyi__DS_199ama4h9t7m_0","CC-BY-4.0","{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}","2023","10.60732/1c4b1e1c",false,["DFT-ωB97X"],["ORCA"],"2023-03-07T00:00:00.000000","2023-03-07T00:00:00.000000"]