{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2021:7AWAHKGIOWF3ZGUBMDJI6U633D","short_pith_number":"pith:7AWAHKGI","canonical_record":{"source":{"id":"2106.14171","kind":"arxiv","version":3},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2021-06-27T08:43:14Z","cross_cats_sorted":["cond-mat.mtrl-sci"],"title_canon_sha256":"28678c656d5f4ca6744ede75c202e6e57d6adeaccfd548f23e48b39083e61341","abstract_canon_sha256":"c9934a061f4638bb78584ebeff718f61681347587b172413e59808d0bd28fa4e"},"schema_version":"1.0"},"canonical_sha256":"f82c03a8c8758bbc9a8160d28f53dbd8ec359f5df4c526c12aa750b3318e18d3","source":{"kind":"arxiv","id":"2106.14171","version":3},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2106.14171","created_at":"2026-07-05T03:46:59Z"},{"alias_kind":"arxiv_version","alias_value":"2106.14171v3","created_at":"2026-07-05T03:46:59Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2106.14171","created_at":"2026-07-05T03:46:59Z"},{"alias_kind":"pith_short_12","alias_value":"7AWAHKGIOWF3","created_at":"2026-07-05T03:46:59Z"},{"alias_kind":"pith_short_16","alias_value":"7AWAHKGIOWF3ZGUB","created_at":"2026-07-05T03:46:59Z"},{"alias_kind":"pith_short_8","alias_value":"7AWAHKGI","created_at":"2026-07-05T03:46:59Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2021:7AWAHKGIOWF3ZGUBMDJI6U633D","target":"record","payload":{"canonical_record":{"source":{"id":"2106.14171","kind":"arxiv","version":3},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2021-06-27T08:43:14Z","cross_cats_sorted":["cond-mat.mtrl-sci"],"title_canon_sha256":"28678c656d5f4ca6744ede75c202e6e57d6adeaccfd548f23e48b39083e61341","abstract_canon_sha256":"c9934a061f4638bb78584ebeff718f61681347587b172413e59808d0bd28fa4e"},"schema_version":"1.0"},"canonical_sha256":"f82c03a8c8758bbc9a8160d28f53dbd8ec359f5df4c526c12aa750b3318e18d3","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T03:46:59.255736Z","signature_b64":"HVHTIX7GCrtz8gEfAFyRd1vsHc0dkuQRgflYXPwDOSGo4OxdbP+X5juiqjEqbtC4TkGj+rDYHiW+ak3lyjO0CQ==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"f82c03a8c8758bbc9a8160d28f53dbd8ec359f5df4c526c12aa750b3318e18d3","last_reissued_at":"2026-07-05T03:46:59.255273Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T03:46:59.255273Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"2106.14171","source_version":3,"attestation_state":"computed"},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-07-05T03:46:59Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"QhgER5X4GYhtApY4khJh3QwIhPQfixBhVPX7UhXlV5ETmf8u6Qfh8lbvzJTYzJBq8zUdnB41hf+xR8bfgi3MBA==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-06T13:52:49.631291Z"},"content_sha256":"9b25ef2425fba35a2fcea5b7cbbcdc8ebf03e7f4825771a467495effb15a334f","schema_version":"1.0","event_id":"sha256:9b25ef2425fba35a2fcea5b7cbbcdc8ebf03e7f4825771a467495effb15a334f"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2021:7AWAHKGIOWF3ZGUBMDJI6U633D","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"The importance of nuclear quantum effects for NMR crystallography","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.mtrl-sci"],"primary_cat":"physics.chem-ph","authors_text":"Edgar A. Engel, Michele Ceriotti, Venkat Kapil","submitted_at":"2021-06-27T08:43:14Z","abstract_excerpt":"The resolving power of solid-state nuclear magnetic resonance (NMR) crystallography depends heavily on the accuracy of computational predictions of NMR chemical shieldings of candidate structures, which are usually taken to be local minima in the potential energy. To test the limits of this approximation, we systematically study the importance of finite-temperature and quantum nuclear fluctuations for $^1$H, $^{13}$C, and $^{15}$N shieldings in polymorphs of three paradigmatic molecular crystals -- benzene, glycine, and succinic acid. The effect of quantum fluctuations is comparable to the typ"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2106.14171","kind":"arxiv","version":3},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2106.14171/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"},"verdict_id":null},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-07-05T03:46:59Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"eioie1YA0yzzb19o5Z9d0zznYzfHTOhaAT8qBcdlo/iMvzNjxg2+CsHy65p0UlpN3akF66y5f0ynKYwNb3ImBQ==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-06T13:52:49.631668Z"},"content_sha256":"f3472860731b12b9298ab891d138fcce1b89a7dfc817d67a0a3f90e89e4bfdd2","schema_version":"1.0","event_id":"sha256:f3472860731b12b9298ab891d138fcce1b89a7dfc817d67a0a3f90e89e4bfdd2"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/7AWAHKGIOWF3ZGUBMDJI6U633D/bundle.json","state_url":"https://pith.science/pith/7AWAHKGIOWF3ZGUBMDJI6U633D/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/7AWAHKGIOWF3ZGUBMDJI6U633D/bundle.json","status":"primary"}],"public_keys":[{"key_id":"pith-v1-2026-05","algorithm":"ed25519","format":"raw","public_key_b64":"stVStoiQhXFxp4s2pdzPNoqVNBMojDU/fJ2db5S3CbM=","public_key_hex":"b2d552b68890857171a78b36a5dccf368a953413288c353f7c9d9d6f94b709b3","fingerprint_sha256_b32_first128bits":"RVFV5Z2OI2J3ZUO7ERDEBCYNKS","fingerprint_sha256_hex":"8d4b5ee74e4693bcd1df2446408b0d54","rotates_at":null,"url":"https://pith.science/pith-signing-key.json","notes":"Pith uses this Ed25519 key to sign canonical record SHA-256 digests. Verify with: ed25519_verify(public_key, message=canonical_sha256_bytes, signature=base64decode(signature_b64))."}],"merge_version":"pith-open-graph-merge-v1","built_at":"2026-08-06T13:52:49Z","links":{"resolver":"https://pith.science/pith/7AWAHKGIOWF3ZGUBMDJI6U633D","bundle":"https://pith.science/pith/7AWAHKGIOWF3ZGUBMDJI6U633D/bundle.json","state":"https://pith.science/pith/7AWAHKGIOWF3ZGUBMDJI6U633D/state.json","well_known_bundle":"https://pith.science/.well-known/pith/7AWAHKGIOWF3ZGUBMDJI6U633D/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2021:7AWAHKGIOWF3ZGUBMDJI6U633D","merge_version":"pith-open-graph-merge-v1","event_count":2,"valid_event_count":2,"invalid_event_count":0,"equivocation_count":0,"current":{"canonical_record":{"metadata":{"abstract_canon_sha256":"c9934a061f4638bb78584ebeff718f61681347587b172413e59808d0bd28fa4e","cross_cats_sorted":["cond-mat.mtrl-sci"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2021-06-27T08:43:14Z","title_canon_sha256":"28678c656d5f4ca6744ede75c202e6e57d6adeaccfd548f23e48b39083e61341"},"schema_version":"1.0","source":{"id":"2106.14171","kind":"arxiv","version":3}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2106.14171","created_at":"2026-07-05T03:46:59Z"},{"alias_kind":"arxiv_version","alias_value":"2106.14171v3","created_at":"2026-07-05T03:46:59Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2106.14171","created_at":"2026-07-05T03:46:59Z"},{"alias_kind":"pith_short_12","alias_value":"7AWAHKGIOWF3","created_at":"2026-07-05T03:46:59Z"},{"alias_kind":"pith_short_16","alias_value":"7AWAHKGIOWF3ZGUB","created_at":"2026-07-05T03:46:59Z"},{"alias_kind":"pith_short_8","alias_value":"7AWAHKGI","created_at":"2026-07-05T03:46:59Z"}],"graph_snapshots":[{"event_id":"sha256:f3472860731b12b9298ab891d138fcce1b89a7dfc817d67a0a3f90e89e4bfdd2","target":"graph","created_at":"2026-07-05T03:46:59Z","signer":{"key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signer_id":"pith.science","signer_type":"pith_registry"},"payload":{"graph_snapshot":{"author_claims":{"count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","strong_count":0},"builder_version":"pith-number-builder-2026-05-17-v1","claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"integrity":{"available":true,"clean":true,"detectors_run":[],"endpoint":"/pith/2106.14171/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"The resolving power of solid-state nuclear magnetic resonance (NMR) crystallography depends heavily on the accuracy of computational predictions of NMR chemical shieldings of candidate structures, which are usually taken to be local minima in the potential energy. To test the limits of this approximation, we systematically study the importance of finite-temperature and quantum nuclear fluctuations for $^1$H, $^{13}$C, and $^{15}$N shieldings in polymorphs of three paradigmatic molecular crystals -- benzene, glycine, and succinic acid. The effect of quantum fluctuations is comparable to the typ","authors_text":"Edgar A. Engel, Michele Ceriotti, Venkat Kapil","cross_cats":["cond-mat.mtrl-sci"],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2021-06-27T08:43:14Z","title":"The importance of nuclear quantum effects for NMR crystallography"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2106.14171","kind":"arxiv","version":3},"verdict":{"created_at":null,"id":null,"model_set":{},"one_line_summary":"","pipeline_version":null,"pith_extraction_headline":"","strongest_claim":"","weakest_assumption":""}},"verdict_id":null}}],"author_attestations":[],"timestamp_anchors":[],"storage_attestations":[],"citation_signatures":[],"replication_records":[],"corrections":[],"mirror_hints":[],"record_created":{"event_id":"sha256:9b25ef2425fba35a2fcea5b7cbbcdc8ebf03e7f4825771a467495effb15a334f","target":"record","created_at":"2026-07-05T03:46:59Z","signer":{"key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signer_id":"pith.science","signer_type":"pith_registry"},"payload":{"attestation_state":"computed","canonical_record":{"metadata":{"abstract_canon_sha256":"c9934a061f4638bb78584ebeff718f61681347587b172413e59808d0bd28fa4e","cross_cats_sorted":["cond-mat.mtrl-sci"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2021-06-27T08:43:14Z","title_canon_sha256":"28678c656d5f4ca6744ede75c202e6e57d6adeaccfd548f23e48b39083e61341"},"schema_version":"1.0","source":{"id":"2106.14171","kind":"arxiv","version":3}},"canonical_sha256":"f82c03a8c8758bbc9a8160d28f53dbd8ec359f5df4c526c12aa750b3318e18d3","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"f82c03a8c8758bbc9a8160d28f53dbd8ec359f5df4c526c12aa750b3318e18d3","first_computed_at":"2026-07-05T03:46:59.255273Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T03:46:59.255273Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"HVHTIX7GCrtz8gEfAFyRd1vsHc0dkuQRgflYXPwDOSGo4OxdbP+X5juiqjEqbtC4TkGj+rDYHiW+ak3lyjO0CQ==","signature_status":"signed_v1","signed_at":"2026-07-05T03:46:59.255736Z","signed_message":"canonical_sha256_bytes"},"source_id":"2106.14171","source_kind":"arxiv","source_version":3}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:9b25ef2425fba35a2fcea5b7cbbcdc8ebf03e7f4825771a467495effb15a334f","sha256:f3472860731b12b9298ab891d138fcce1b89a7dfc817d67a0a3f90e89e4bfdd2"],"state_sha256":"378009482ba9aa42cb5aa96a9ba7711d7081ae08cd9b800921430b9ca9f34e77"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"Pq3bu+0yVlQ5IHoir5+sDeqmaBmyu5D5YNNe4tDiuSfLWJSN/5yPuhn7jMU67IyeVFXcfQ0MAyUAweR+81ocDg==","signed_message":"bundle_sha256_bytes","signed_at":"2026-08-06T13:52:49.634344Z","bundle_sha256":"828a9c659dd73531820b3fc156cb8c83c9286c821245fbb393207ab031474753"}}