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[
6.35770567,
11.23500... | [
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PO_1000852562884646956883906 | 10008525628846469568839068154177791121887027006747941957415839863896052006708078514979297314809865310886228777843189431344663488434914056454360070795626967 | 2025-04-16T17:54:05 | DS_7qi6dh0ig7sd_0 | 1 | VASP | DFT-rPBE | -315.865745 | [
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[
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[... | [
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"last_traj_frame:false",
"file:random2000842.extxyz",
"frame:89"
] | data/MD/4313/MD_1194279233801559302004313.json | data/MD/4359/MD_1165603973176180288004359.json | null | {"ads_id": 11, "ads_symbols": "*CHOH", "adsorption_site": [[4.65, 1.35, 23.24]], "anomaly": 0, "bulk_id": 1627, "bulk_mpid": "mp-1084800", "bulk_symbols": "V3Ge6", "class": 1, "frame_number": "89", "miller_index": [2, 1, 2], "shift": 0.14, "system_id": "random2000842", "top": true, "hash": "1165603973176180288004359952... | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -315.44807466, "hash": "11942792338015593020043137351713714574998117121605611007035801347432480... |
PO_1000837944092331298771012 | 10008379440923312987710120792032985779762734716898717552904930971467285984630295274476042933791831644220436133578447013089388282284632519412072711027193797 | 2025-04-16T21:52:07 | DS_7qi6dh0ig7sd_0 | 1 | VASP | DFT-rPBE | -219.136183 | [
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0.086... | null | null | null | null | null | 6.403077 | null | 7.381782 | 0.932307 | null | CO_1293770745395439639170029 | 12937707453954396391700299231242767032255102376475080497393474645076742872922702988686323977383131950658521936928516507282210332954246504822187558918812792 | 12567382403709686884881006379556276718820526190694960071213270254594696493355296552911304746620048990339907553057117458854958318357100064684503994960182610 | [
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[
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6.4161780... | [
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] | data/MD/0970/MD_6022437980572585565660970.json | data/MD/4503/MD_9264700157015524364944503.json | null | {"ads_id": 38, "ads_symbols": "*CHCHOH", "adsorption_site": [[3.94, 2.92, 19.26]], "anomaly": 0, "bulk_id": 11423, "bulk_mpid": "mp-1216699", "bulk_symbols": "Tl3In5Se8", "class": 2, "frame_number": "2", "miller_index": [2, 1, 2], "shift": 0.02, "system_id": "random495340", "top": true, "hash": "92647001570155243649445... | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -225.53925985, "hash": "60224379805725855656609702664889333473165846058072792846958623454183982... |
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