{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2017:HBZGGAQFZQEEPRZBPCWHBAWVSS","short_pith_number":"pith:HBZGGAQF","canonical_record":{"source":{"id":"1705.10568","kind":"arxiv","version":2},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2017-05-30T12:04:35Z","cross_cats_sorted":[],"title_canon_sha256":"8adbb1d0f4d81713866933a98ffe02500b3efbb4c430f9b1e070ffc2baac2af4","abstract_canon_sha256":"3fca582a70d94fdfca8d2bad28bbc11227941f8d6bd2885c5aaff5051ac1acd8"},"schema_version":"1.0"},"canonical_sha256":"3872630205cc0847c72178ac7082d594a18ae7b45d296e2a70915073bfdddb5f","source":{"kind":"arxiv","id":"1705.10568","version":2},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1705.10568","created_at":"2026-05-18T00:37:50Z"},{"alias_kind":"arxiv_version","alias_value":"1705.10568v2","created_at":"2026-05-18T00:37:50Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1705.10568","created_at":"2026-05-18T00:37:50Z"},{"alias_kind":"pith_short_12","alias_value":"HBZGGAQFZQEE","created_at":"2026-05-18T12:31:18Z"},{"alias_kind":"pith_short_16","alias_value":"HBZGGAQFZQEEPRZB","created_at":"2026-05-18T12:31:18Z"},{"alias_kind":"pith_short_8","alias_value":"HBZGGAQF","created_at":"2026-05-18T12:31:18Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2017:HBZGGAQFZQEEPRZBPCWHBAWVSS","target":"record","payload":{"canonical_record":{"source":{"id":"1705.10568","kind":"arxiv","version":2},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2017-05-30T12:04:35Z","cross_cats_sorted":[],"title_canon_sha256":"8adbb1d0f4d81713866933a98ffe02500b3efbb4c430f9b1e070ffc2baac2af4","abstract_canon_sha256":"3fca582a70d94fdfca8d2bad28bbc11227941f8d6bd2885c5aaff5051ac1acd8"},"schema_version":"1.0"},"canonical_sha256":"3872630205cc0847c72178ac7082d594a18ae7b45d296e2a70915073bfdddb5f","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T00:37:50.475855Z","signature_b64":"NIXZyluIcxaojQtzfWkqTj93wbxQlNy/aXACYeEkHVGOS4MvQle4dx+TRnmXs7g/HmmDDfgUoihVyOm9Vk+EDw==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"3872630205cc0847c72178ac7082d594a18ae7b45d296e2a70915073bfdddb5f","last_reissued_at":"2026-05-18T00:37:50.475371Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T00:37:50.475371Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"1705.10568","source_version":2,"attestation_state":"computed"},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-05-18T00:37:50Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"//PCK3V6HShybE051MCHM7NvjEaJWrdOEQeyNoCijHdiHwxkyTjJKuUXwOEO+dwLQVmMn+TcpV5uOkKp7ytuAw==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-05-20T12:55:10.709354Z"},"content_sha256":"a724c511e15baec3042702fc41086b56e861050f0fb44dcf17d635b39b578781","schema_version":"1.0","event_id":"sha256:a724c511e15baec3042702fc41086b56e861050f0fb44dcf17d635b39b578781"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2017:HBZGGAQFZQEEPRZBPCWHBAWVSS","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Lattice thermal expansion and anisotropic displacements in urea, bromomalonic aldehyde, pentachloropyridine and naphthalene","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Janine George, Richard Dronskowski, Ruimin Wang, Ulli Englert","submitted_at":"2017-05-30T12:04:35Z","abstract_excerpt":"Anisotropic displacement parameters (ADPs) are commonly used in crystallography, chemistry and related fields to describe and quantify thermal motion of atoms. Within the very recent years, these ADPs have become predictable by lattice dynamics in combination with first-principles theory. Here, we study four very different molecular crystals, namely urea, bromomalonic aldehyde, pentachloropyridine, and naphthalene, by first-principles theory to assess the quality of ADPs calculated in the quasi-harmonic approximation. In addition, we predict both thermal expansion and thermal motion within the"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1705.10568","kind":"arxiv","version":2},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"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":"2026-05-18T00:37:50Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"ZECDkOIqscVnDVLS0i6PL1soEje+WBmAof/esGPSpfbP+VjZIUHamIhz6z0n9tb8Dgj0tGApSIPtxP0RAJBNDA==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-05-20T12:55:10.709763Z"},"content_sha256":"08322681a54ba3c7694417222b24aa4ef9b62e42ef8d0b0002d361e233e4e96f","schema_version":"1.0","event_id":"sha256:08322681a54ba3c7694417222b24aa4ef9b62e42ef8d0b0002d361e233e4e96f"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/HBZGGAQFZQEEPRZBPCWHBAWVSS/bundle.json","state_url":"https://pith.science/pith/HBZGGAQFZQEEPRZBPCWHBAWVSS/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/HBZGGAQFZQEEPRZBPCWHBAWVSS/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":"2026-05-20T12:55:10Z","links":{"resolver":"https://pith.science/pith/HBZGGAQFZQEEPRZBPCWHBAWVSS","bundle":"https://pith.science/pith/HBZGGAQFZQEEPRZBPCWHBAWVSS/bundle.json","state":"https://pith.science/pith/HBZGGAQFZQEEPRZBPCWHBAWVSS/state.json","well_known_bundle":"https://pith.science/.well-known/pith/HBZGGAQFZQEEPRZBPCWHBAWVSS/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2017:HBZGGAQFZQEEPRZBPCWHBAWVSS","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":"3fca582a70d94fdfca8d2bad28bbc11227941f8d6bd2885c5aaff5051ac1acd8","cross_cats_sorted":[],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2017-05-30T12:04:35Z","title_canon_sha256":"8adbb1d0f4d81713866933a98ffe02500b3efbb4c430f9b1e070ffc2baac2af4"},"schema_version":"1.0","source":{"id":"1705.10568","kind":"arxiv","version":2}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1705.10568","created_at":"2026-05-18T00:37:50Z"},{"alias_kind":"arxiv_version","alias_value":"1705.10568v2","created_at":"2026-05-18T00:37:50Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1705.10568","created_at":"2026-05-18T00:37:50Z"},{"alias_kind":"pith_short_12","alias_value":"HBZGGAQFZQEE","created_at":"2026-05-18T12:31:18Z"},{"alias_kind":"pith_short_16","alias_value":"HBZGGAQFZQEEPRZB","created_at":"2026-05-18T12:31:18Z"},{"alias_kind":"pith_short_8","alias_value":"HBZGGAQF","created_at":"2026-05-18T12:31:18Z"}],"graph_snapshots":[{"event_id":"sha256:08322681a54ba3c7694417222b24aa4ef9b62e42ef8d0b0002d361e233e4e96f","target":"graph","created_at":"2026-05-18T00:37:50Z","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"},"paper":{"abstract_excerpt":"Anisotropic displacement parameters (ADPs) are commonly used in crystallography, chemistry and related fields to describe and quantify thermal motion of atoms. Within the very recent years, these ADPs have become predictable by lattice dynamics in combination with first-principles theory. Here, we study four very different molecular crystals, namely urea, bromomalonic aldehyde, pentachloropyridine, and naphthalene, by first-principles theory to assess the quality of ADPs calculated in the quasi-harmonic approximation. In addition, we predict both thermal expansion and thermal motion within the","authors_text":"Janine George, Richard Dronskowski, Ruimin Wang, Ulli Englert","cross_cats":[],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2017-05-30T12:04:35Z","title":"Lattice thermal expansion and anisotropic displacements in urea, bromomalonic aldehyde, pentachloropyridine and naphthalene"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1705.10568","kind":"arxiv","version":2},"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:a724c511e15baec3042702fc41086b56e861050f0fb44dcf17d635b39b578781","target":"record","created_at":"2026-05-18T00:37:50Z","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":"3fca582a70d94fdfca8d2bad28bbc11227941f8d6bd2885c5aaff5051ac1acd8","cross_cats_sorted":[],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2017-05-30T12:04:35Z","title_canon_sha256":"8adbb1d0f4d81713866933a98ffe02500b3efbb4c430f9b1e070ffc2baac2af4"},"schema_version":"1.0","source":{"id":"1705.10568","kind":"arxiv","version":2}},"canonical_sha256":"3872630205cc0847c72178ac7082d594a18ae7b45d296e2a70915073bfdddb5f","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"3872630205cc0847c72178ac7082d594a18ae7b45d296e2a70915073bfdddb5f","first_computed_at":"2026-05-18T00:37:50.475371Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-05-18T00:37:50.475371Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"NIXZyluIcxaojQtzfWkqTj93wbxQlNy/aXACYeEkHVGOS4MvQle4dx+TRnmXs7g/HmmDDfgUoihVyOm9Vk+EDw==","signature_status":"signed_v1","signed_at":"2026-05-18T00:37:50.475855Z","signed_message":"canonical_sha256_bytes"},"source_id":"1705.10568","source_kind":"arxiv","source_version":2}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:a724c511e15baec3042702fc41086b56e861050f0fb44dcf17d635b39b578781","sha256:08322681a54ba3c7694417222b24aa4ef9b62e42ef8d0b0002d361e233e4e96f"],"state_sha256":"139ab231f88165be12f1f901cf7371f5a1a5f392bc7f472a43a1bc4459a40f80"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"gQrb4t7MuOEoLuQ4QbssfLWWohEgwlUtuYmZU8XKJseTw6IeF9qMZnCF1w9U3GapDepnMRG5kEKJA2hlmou1Cg==","signed_message":"bundle_sha256_bytes","signed_at":"2026-05-20T12:55:10.711726Z","bundle_sha256":"46e5b53c743b584d5c788fa5901159d595f0da7b2ce5b08432f05b784d6ab00d"}}