property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000035399935403084936647
|
10000353999354030849366474836858372956712957178268304492466453023329181710872997165179687019165770220807019563828476180693202723288649178223821289664514555
| 2025-04-16T21:38:17
|
DS_889euoe7akyy_0
| 1
|
VASP
|
DFT-rPBE
| -773.001134
|
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DS_889euoe7akyy_0
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VASP
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data/MD/7563/MD_7919994333105311390757563.json
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data/MD/9313/MD_4247214539781477778789313.json
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DS_889euoe7akyy_0
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data/MD/4377/MD_1039042521381445235334377.json
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DS_889euoe7akyy_0
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VASP
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data/MD/5641/MD_8864344362203166897815641.json
|
data/MD/5808/MD_3792212643146380884405808.json
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{"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": -508.568023035, "hash": "8864344362203166897815641287726295449982685152142487701016760784857103969806077269422550692328751619363321786007670814066599466671033106516554434177359410", "id": "MD_8864344362203166897815641"}
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PO_1000028102728886876108382
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| 2025-04-17T18:16:17
|
DS_889euoe7akyy_0
| 1
|
VASP
|
DFT-rPBE
| -836.39681
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CHIr48OZr48
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data/MD/1978/MD_3623523836784339860761978.json
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PO_1000043794482384275658265
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DS_889euoe7akyy_0
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VASP
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DFT-rPBE
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A16B16C16D2E
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data/MD/3058/MD_8138451955275205339593058.json
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data/MD/1322/MD_1014245383310461397231322.json
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PO_1000012581393203042281963
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| 2025-04-16T17:21:01
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DS_889euoe7akyy_0
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VASP
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DFT-rPBE
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DS_889euoe7akyy_0
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DS_889euoe7akyy_0
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DS_889euoe7akyy_0
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DFT-rPBE
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DS_889euoe7akyy_0
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DS_889euoe7akyy_0
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As16C2H3Na8O2Sn16
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A16B16C8D3E2F2
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PO_1000081710798251268420771
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DS_889euoe7akyy_0
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VASP
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DFT-rPBE
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CHGa12OPd36
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CGa12HOPd36
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data/MD/9926/MD_3204439469163142747069926.json
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data/MD/7180/MD_7220890391921527629287180.json
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{"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": -225.77334976999998, "hash": "3204439469163142747069926220112426110050418913897566932822547649370962649847792151224847665400705936762465409441959792088934487784641621747914677076487293", "id": "MD_3204439469163142747069926"}
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PO_1000068283313495899945525
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| 2025-04-16T20:19:02
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DS_889euoe7akyy_0
| 1
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VASP
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DFT-rPBE
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| 2025-04-16T18:14:17
|
DS_889euoe7akyy_0
| 1
|
VASP
|
DFT-rPBE
| -728.813372
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| null | 2.172363
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CO_7119997021309466503442519
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H2Al24NRe24Ti48
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Al24H2NRe24Ti48
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A48B24C24D2E
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[
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data/MD/2177/MD_4425155930107912417142177.json
|
data/MD/8275/MD_1112195796996470614938275.json
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{"ads_id": 71, "ads_symbols": "*NH2", "adsorption_site": [[3.16, 3.25, 21.28]], "anomaly": 0, "bulk_id": 4073, "bulk_mpid": "mp-861640", "bulk_symbols": "Ti2AlRe", "class": 0, "frame_number": "114", "miller_index": [2, 1, 0], "shift": 0.042, "system_id": "random2539760", "top": false, "hash": "11121957969964706149382750854089937326874797344829250906444868834147381357117151945970566699354774450495910639971511895567958794676540106475213451547842983", "id": "MD_1112195796996470614938275"}
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{"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": -726.923054795, "hash": "4425155930107912417142177407533447433423577307566938007858418552728727121127682540811535893207435572515404852785758640488418864432097883859476402219325866", "id": "MD_4425155930107912417142177"}
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PO_1000034957450068640892531
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| 2025-04-16T19:56:42
|
DS_889euoe7akyy_0
| 1
|
VASP
|
DFT-rPBE
| -347.204316
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DS_889euoe7akyy_0
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DS_889euoe7akyy_0
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HBi15NO2Pb5Pt10
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[
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data/MD/4090/MD_9133567716008979423024090.json
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data/MD/6172/MD_9119004136528612200626172.json
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{"ads_id": 80, "ads_symbols": "*ONOH", "adsorption_site": [[9.58, 2.43, 18.84]], "anomaly": 0, "bulk_id": 9564, "bulk_mpid": "mp-1227493", "bulk_symbols": "Bi3Pt2Pb", "class": 0, "frame_number": "162", "miller_index": [1, 2, 2], "shift": 0.051, "system_id": "random2544140", "top": true, "hash": "9119004136528612200626172296705059199786567364137708989939295556767084028002225958261047712599417172161903431293408860720066700107968996337786762361909726", "id": "MD_9119004136528612200626172"}
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{"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": -147.637421515, "hash": "9133567716008979423024090081515653460981366673299790468150204126531215816742581296930660586453629094989476692019467618162584656429104541769125888685225701", "id": "MD_9133567716008979423024090"}
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PO_1000081630902176618028817
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DS_889euoe7akyy_0
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VASP
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DFT-rPBE
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CHCo40OTa20Zn20
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CCo40HOTa20Zn20
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A40B20C20DEF
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data/MD/1872/MD_7795245761512535081791872.json
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data/MD/9648/MD_7471900664795475860949648.json
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PO_1000063018656600532971293
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DS_889euoe7akyy_0
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VASP
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DFT-rPBE
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CO_1153978901015335055728969
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C2H8Al16Ca8N2Sn16
|
Al8CCa4H4NSn8
|
A8B8C4D4EF
|
[
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data/MD/1605/MD_1965773424737154976711605.json
|
data/MD/2749/MD_1183925421893722336552749.json
| null |
{"ads_id": 58, "ads_symbols": "*NH2N(CH3)2", "adsorption_site": [[3.73, 0.58, 20.03]], "anomaly": 3, "bulk_id": 8888, "bulk_mpid": "mp-1147766", "bulk_symbols": "CaAl2Sn2", "class": 0, "frame_number": "129", "miller_index": [1, 1, 1], "shift": 0.156, "system_id": "random2515390", "top": true, "hash": "11839254218937223365527490770412234495473917446556474597085127815224620493913531166370385995848083612267805243172975508269226819078552279001259776388523000", "id": "MD_1183925421893722336552749"}
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{"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": -180.13759155000002, "hash": "1965773424737154976711605175464369994453375940307233813533004705514566338162006924285198888030948180632264847829503886162255726727704646990904545335373013", "id": "MD_1965773424737154976711605"}
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PO_1000041811833250236079383
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| 2025-04-17T17:35:57
|
DS_889euoe7akyy_0
| 1
|
VASP
|
DFT-rPBE
| -441.714546
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DS_889euoe7akyy_0
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data/MD/5093/MD_6992606568450373448835093.json
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PO_1000035680792341921032271
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| 2025-04-16T16:07:32
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DS_889euoe7akyy_0
| 1
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VASP
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DFT-rPBE
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data/MD/1075/MD_1164627698727290653551075.json
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{"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": -380.55162975499996, "hash": "697519479559981359035794006493930522110724295155025622447351569045934140349211185201446423604134788440837706653346736287371437418811568019728231265518571", "id": "MD_6975194795599813590357940"}
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DS_889euoe7akyy_0
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VASP
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DFT-rPBE
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data/MD/5140/MD_2623960238317004304675140.json
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data/MD/4364/MD_4547570120554147934894364.json
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PO_1000063475942829368641926
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DS_889euoe7akyy_0
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VASP
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DFT-rPBE
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PO_1000067638972471848377626
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| 2025-04-17T18:26:41
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DS_889euoe7akyy_0
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VASP
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DFT-rPBE
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CHGe20Ni20OY20
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data/MD/4337/MD_4584327552139076808894337.json
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PO_1000078697786775734062135
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| 2025-04-16T21:38:17
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DS_889euoe7akyy_0
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VASP
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DFT-rPBE
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data/MD/1648/MD_4729618508470732275451648.json
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DS_889euoe7akyy_0
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DS_889euoe7akyy_0
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VASP
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DFT-rPBE
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data/MD/1831/MD_1420102111863307465431831.json
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{"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": -339.82380472, "hash": "12733659598804707244162382733316350889807250297645504685330827471488119449995711095417820806602831394199040159118836969291434268779404699470078560675959845", "id": "MD_1273365959880470724416238"}
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DS_889euoe7akyy_0
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VASP
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DFT-rPBE
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data/MD/3167/MD_1924035465277464995483167.json
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data/MD/3042/MD_9009124690735624673283042.json
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{"ads_id": 58, "ads_symbols": "*NH2N(CH3)2", "adsorption_site": [[7.97, 12.53, 25.3]], "anomaly": 0, "bulk_id": 8499, "bulk_mpid": "mp-1189475", "bulk_symbols": "Ti2V8Si6", "class": 1, "frame_number": "100", "miller_index": [1, 0, 2], "shift": 0.098, "system_id": "random2539203", "top": false, "hash": "9009124690735624673283042440046073020816032736158422658953475732102081990704922942994006372233167552578670302310410885215089862304287740182111418610513029", "id": "MD_9009124690735624673283042"}
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{"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": -978.57215909, "hash": "1924035465277464995483167541289488965776672444714040839674144489343577387268172018264267768593488306937660039705279291713699469753514574329316583916760505", "id": "MD_1924035465277464995483167"}
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DS_889euoe7akyy_0
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VASP
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DFT-rPBE
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data/MD/7067/MD_3957764879160638473687067.json
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data/MD/9722/MD_1364807190294427162319722.json
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DS_889euoe7akyy_0
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VASP
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DFT-rPBE
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data/MD/3573/MD_6908843374875933220703573.json
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DS_889euoe7akyy_0
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VASP
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DFT-rPBE
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data/MD/5010/MD_7663531458454686036155010.json
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DS_889euoe7akyy_0
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VASP
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DFT-rPBE
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DS_889euoe7akyy_0
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DFT-rPBE
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data/MD/8284/MD_3471133102757555885418284.json
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data/MD/2109/MD_1042175241950799976492109.json
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PO_1000238553744473172389538
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| 2025-04-16T19:57:32
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DS_889euoe7akyy_0
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VASP
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DFT-rPBE
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DS_889euoe7akyy_0
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A24B19C8D2E2
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data/MD/3734/MD_3786169241930141685403734.json
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data/MD/1984/MD_1273063069939975330471984.json
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{"ads_id": 41, "ads_symbols": "*COCH2OH", "adsorption_site": [[1.05, 2.5, 25.0]], "anomaly": 1, "bulk_id": 4917, "bulk_mpid": "mp-984605", "bulk_symbols": "Ca6Sn2H4", "class": 2, "frame_number": "11", "miller_index": [0, 1, 1], "shift": 0.098, "system_id": "random2574491", "top": false, "hash": "12730630699399753304719840269132661340032948824659894343118463886757912748735728013148959441734586815624899884894467996866679649364584396936214570951793320", "id": "MD_1273063069939975330471984"}
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PO_1000260433128439975497212
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DS_889euoe7akyy_0
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VASP
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DFT-rPBE
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data/MD/8657/MD_4406104960691715648158657.json
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data/MD/3213/MD_1065190464274379405773213.json
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{"ads_id": 41, "ads_symbols": "*COCH2OH", "adsorption_site": [[4.66, 4.81, 24.48]], "anomaly": 0, "bulk_id": 298, "bulk_mpid": "mp-11522", "bulk_symbols": "Ni3Sn", "class": 0, "frame_number": "194", "miller_index": [2, 1, 1], "shift": 0.062, "system_id": "random2515533", "top": true, "hash": "1065190464274379405773213369452477719544657599098881526591859236608998486469727080932398604644869529800785586097761382679009966750620443937830703108726894", "id": "MD_1065190464274379405773213"}
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{"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": -622.5041460099999, "hash": "4406104960691715648158657325985699955192129026341248320749254107362255252663609014109083558514893953189711814609418670370273528820342218444510585301044481", "id": "MD_4406104960691715648158657"}
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PO_1000202724683636862268498
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DS_889euoe7akyy_0
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VASP
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DFT-rPBE
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data/MD/5096/MD_9262301247641142189625096.json
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DS_889euoe7akyy_0
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VASP
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DFT-rPBE
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data/MD/5188/MD_6455646399408177207065188.json
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data/MD/8853/MD_1368273903678642558918853.json
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{"ads_id": 8, "ads_symbols": "*COH", "adsorption_site": [[5.58, 8.87, 20.1]], "anomaly": 1, "bulk_id": 5866, "bulk_mpid": "mp-7880", "bulk_symbols": "Si2SrAg2", "class": 1, "frame_number": "7", "miller_index": [1, 1, 2], "shift": 0.028, "system_id": "random2542963", "top": false, "hash": "1368273903678642558918853918370824415814076754240888942080692404526301118678699802520212001778031274942646783721607103737633283712032759011433141710639550", "id": "MD_1368273903678642558918853"}
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DS_889euoe7akyy_0
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VASP
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DFT-rPBE
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PO_1000200189868209954479753
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DS_889euoe7akyy_0
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VASP
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data/MD/2220/MD_1240654567087184621392220.json
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data/MD/5667/MD_1310642085470746965275667.json
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PO_1000289804962377615385380
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DS_889euoe7akyy_0
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VASP
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DFT-rPBE
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C2H8N2Pd24Se24Te24
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CH4NPd12Se12Te12
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A12B12C12D4EF
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data/MD/2265/MD_8837474851163467053462265.json
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data/MD/4298/MD_1162443135384816342814298.json
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PO_1000218373261210515858859
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| 2025-04-16T18:08:49
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DS_889euoe7akyy_0
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VASP
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DFT-rPBE
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data/MD/0346/MD_9036562785087626360100346.json
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DS_889euoe7akyy_0
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DS_889euoe7akyy_0
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| 2025-04-16T17:10:24
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DS_889euoe7akyy_0
| 1
|
VASP
|
DFT-rPBE
| -430.455314
|
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| null | 0.609196
| 0.128604
| null |
CO_4156478741756512089042050
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true
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H2Ca16NPd80
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Ca16H2NPd80
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A80B16C2D
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[
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data/MD/1806/MD_3668233410978676249091806.json
|
data/MD/6477/MD_9621832171858533886436477.json
| null |
{"ads_id": 71, "ads_symbols": "*NH2", "adsorption_site": [[4.37, 3.92, 26.81]], "anomaly": 0, "bulk_id": 1349, "bulk_mpid": "mp-11826", "bulk_symbols": "CaPd5", "class": 0, "frame_number": "72", "miller_index": [2, 1, 1], "shift": 0.104, "system_id": "random2566221", "top": false, "hash": "9621832171858533886436477231554538385536396150819871507364418262847805071180234189264015366169261585952258949256641064268673711525175947693916356270154188", "id": "MD_9621832171858533886436477"}
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{"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": -429.746826835, "hash": "3668233410978676249091806875028308540637715871703712831881499270188407917116439745026522226806781280620133949881535268443472171773257585545787556855906074", "id": "MD_3668233410978676249091806"}
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PO_1000296130323176739913507
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| 2025-04-16T17:59:53
|
DS_889euoe7akyy_0
| 1
|
VASP
|
DFT-rPBE
| -1,082.047381
|
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data/MD/9695/MD_9794051347734358723769695.json
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{"ads_id": 58, "ads_symbols": "*NH2N(CH3)2", "adsorption_site": [[3.68, 1.26, 23.73]], "anomaly": 0, "bulk_id": 8793, "bulk_mpid": "mp-1220408", "bulk_symbols": "Nb4Al4Zn4", "class": 0, "frame_number": "127", "miller_index": [2, 0, 1], "shift": 0.108, "system_id": "random2500109", "top": false, "hash": "9794051347734358723769695742443360911417819123081053688604584637133674625604339246002953008245664044922118642573379752802262080472357835080868664522930662", "id": "MD_9794051347734358723769695"}
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{"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": -274.44829154, "hash": "2146255860025440538453494893538585942310912880915958725161355694662900604451540907531429845738751486962107964086300360014957023185417942115367416668969420", "id": "MD_2146255860025440538453494"}
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PO_1000266553955248296644635
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| 2025-04-16T18:26:34
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DS_889euoe7akyy_0
| 1
|
VASP
|
DFT-rPBE
| -738.373248
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[
true,
true,
true
] |
CH65N64O
|
CH65N64O
|
A65B64CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.007633587786259542,
0.4961832061068702,
0.48854961832061067,
0.007633587786259542
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| 4
| 3
|
[
1,
1,
1
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[
"OC20_S2EF_val_ood_both__file_0100__config_1189"
] |
[
"materials_project_id:mp-23922",
"file:100.extxyz",
"frame:frame563",
"system:random2204976"
] |
data/MD/0900/MD_9932137972237376518870900.json
|
data/MD/6809/MD_7508505046772836891996809.json
| null |
{"ads_id": 8, "ads_symbols": "*COH", "adsorption_site": [[6.56, 13.58, 15.63]], "anomaly": 1, "bulk_id": 430, "bulk_mpid": "mp-23922", "bulk_symbols": "H16N16", "class": 2, "frame_number": "563", "miller_index": [2, 0, 1], "shift": 0.158, "system_id": "random2204976", "top": true, "hash": "7508505046772836891996809396521066643760817513291380937601937868027723660399039976593015672032488275550821743543973011098249091340936445615072508760102433", "id": "MD_7508505046772836891996809"}
|
{"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": -737.6372322, "hash": "9932137972237376518870900971132754652405970993624202115600906102556771856140343773050418405803148337109304284284752872519554294873119334882663991617900802", "id": "MD_9932137972237376518870900"}
|
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