From 9e7e65ab403b0bbbefdfef206b571cd9a478e277 Mon Sep 17 00:00:00 2001 From: Matthew Evans Date: Mon, 9 Oct 2023 08:59:02 +0100 Subject: [PATCH] Add test for JSON-L converter --- src/mc_optimade/examples/direct_from_jsonl/first_entry.json | 1 + 1 file changed, 1 insertion(+) create mode 100644 src/mc_optimade/examples/direct_from_jsonl/first_entry.json diff --git a/src/mc_optimade/examples/direct_from_jsonl/first_entry.json b/src/mc_optimade/examples/direct_from_jsonl/first_entry.json new file mode 100644 index 0000000..35a58cd --- /dev/null +++ b/src/mc_optimade/examples/direct_from_jsonl/first_entry.json @@ -0,0 +1 @@ +{"id": "structures.zip/structures/cifs/cc1a41b1-a841-4818-baf1-a6c1441dc52a.cif", "type": "structures", "links": null, "meta": null, "attributes": {"immutable_id": null, "last_modified": null, "elements": ["B", "Ir", "Mg", "Zn"], "nelements": 4, "elements_ratios": [0.2, 0.5, 0.2, 0.1], "chemical_formula_descriptive": "B4Ir10Mg4Zn2", "chemical_formula_reduced": "B2Ir5Mg2Zn", "chemical_formula_hill": null, "chemical_formula_anonymous": "A5B2C2D", "dimension_types": [1, 1, 1], "nperiodic_dimensions": 3, "lattice_vectors": [[9.4623270052342, 0.0, 0.0], [0.0, 9.4623270052342, 0.0], [0.0, 0.0, 2.9327245575729]], "cartesian_site_positions": [[3.0564738352234, 1.6746896673437002, 0.0], [7.7876373378905, 3.0564738352234, 0.0], [6.4058531699108, 7.7876373378905, 0.0], [1.6746896673437002, 6.4058531699108, 0.0], [4.7311635025671, 4.7311635025671, 0.0], [0.0, 0.0, 0.0], [8.2578546699396, 5.9356358378617, 0.0], [3.5266911673725, 8.2578546699396, 0.0], [1.2044723352946, 3.5266911673725, 0.0], [5.9356358378617, 1.2044723352946, 0.0], [4.0683890403188, 6.7751547390362, 1.4663622787864], [8.7995525428859, 7.418335768765, 1.4663622787864], [2.6871722661979005, 4.0683890403188, 1.4663622787864], [7.418335768765, 0.66277446224826, 1.4663622787864], [5.3939379649153, 2.6871722661979005, 1.4663622787864], [0.66277446224826, 2.0439912363691, 1.4663622787864], [6.7751547390362, 5.3939379649153, 1.4663622787864], [2.0439912363691, 8.7995525428859, 1.4663622787864], [4.7311635025671, 0.0, 1.4663622787864], [0.0, 4.7311635025671, 1.4663622787864]], "nsites": 20, "species": [{"name": "Ir", "chemical_symbols": ["Ir"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}, {"name": "Mg", "chemical_symbols": ["Mg"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}, {"name": "B", "chemical_symbols": ["B"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}, {"name": "Zn", "chemical_symbols": ["Zn"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}], "species_at_sites": ["Mg", "Mg", "Mg", "Mg", "Zn", "Zn", "B", "B", "B", "B", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir"], "assemblies": null, "structure_features": [], "_mcloudarchive_energy": -0.45, "_mcloudarchive_property_b": 0.86, "_mcloudarchive_structure_description": "describing something else"}, "relationships": null}