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DS_7qi6dh0ig7sd_0
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VASP
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data/MD/9614/MD_1417228845855757165069614.json
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data/MD/1431/MD_6410765049030779618481431.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": -433.96237535, "hash": "1417228845855757165069614116205574086498724342127542694522010178896996247546595351877219771678518752394442476250542681319383828427506204243608326578828021", "id": "MD_1417228845855757165069614"}
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PO_1000857855361128215109777
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| 2025-04-16T16:49:48
|
DS_7qi6dh0ig7sd_0
| 1
|
VASP
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DFT-rPBE
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data/MD/0812/MD_5615532243515073533370812.json
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data/MD/5623/MD_7010218077364049148485623.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": -262.64631084, "hash": "561553224351507353337081286772920535776613243627945225664161315124958052146375092021298521691593791840272363704956024342246048476474345484582163079863815", "id": "MD_5615532243515073533370812"}
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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data/MD/0709/MD_6816859396107721696920709.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": -172.014693765, "hash": "7479985759756498075846759144899856127528602246069670898237628951672306947183944916720723416050585505889048106674789151853113009935641423704662812575494208", "id": "MD_7479985759756498075846759"}
|
PO_1000883732440956828532228
|
10008837324409568285322280516375492255007251547920837476793227888066928827274297049290665777617683551261285207259710411737807893845666958251375623908540067
| 2025-04-16T18:42:23
|
DS_7qi6dh0ig7sd_0
| 1
|
VASP
|
DFT-rPBE
| -651.127566
|
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PO_1000820395707650462478097
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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data/MD/0731/MD_4170332113972684312450731.json
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{"ads_id": 52, "ads_symbols": "*CH2CH3", "adsorption_site": [[4.48, 5.17, 17.77]], "anomaly": 0, "bulk_id": 1970, "bulk_mpid": "mp-782", "bulk_symbols": "PdTe2", "class": 1, "frame_number": "44", "miller_index": [2, 1, 0], "shift": 0.167, "system_id": "random1552355", "top": true, "hash": "4170332113972684312450731620974372922519177702135058493228537041341593049298033975370970463574618658485872551025557037002681841224504030704029796345506536", "id": "MD_4170332113972684312450731"}
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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data/MD/2447/MD_7228905992285925622132447.json
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| 2025-04-16T20:04:30
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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Mn48N2OTa24
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Mn48N2OTa24
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A48B24C2D
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data/MD/5177/MD_1053541181185353621715177.json
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data/MD/8590/MD_3340654625398125081018590.json
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PO_1000873265621993546312224
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| 2025-04-16T20:11:54
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DS_7qi6dh0ig7sd_0
| 1
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VASP
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DFT-rPBE
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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": -402.51166681999996, "hash": "2845340108492263949409328580678897381584297898438946323053039342878467024666112488680517195344710751143787879757758304063981858763382465771351500862427685", "id": "MD_2845340108492263949409328"}
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PO_1000861821973507839501613
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| 2025-04-16T17:42:29
|
DS_7qi6dh0ig7sd_0
| 1
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VASP
|
DFT-rPBE
| -378.444568
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C2H2OSc48Sn16
|
C2H2OSc48Sn16
|
A48B16C2D2E
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[
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data/MD/7755/MD_2700946961093797216557755.json
|
data/MD/0845/MD_1219976476717939613680845.json
| null |
{"ads_id": 28, "ads_symbols": "*CH*COH", "adsorption_site": [[4.53, 1.05, 27.35], [5.6, 1.24, 26.4]], "anomaly": 4, "bulk_id": 3612, "bulk_mpid": "mp-1186976", "bulk_symbols": "Sc6Sn2", "class": 0, "frame_number": "63", "miller_index": [1, 1, 0], "shift": 0.124, "system_id": "random1606840", "top": false, "hash": "1219976476717939613680845046226191575610481141041135028740156496435340571368992091729103674416562766357861805789911071068874205364373413001742557040977478", "id": "MD_1219976476717939613680845"}
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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": -378.51885498, "hash": "2700946961093797216557755086398097075619713520849741202267024058324296640661699883119999720314085988195606271530234039409227713378028423977575390380126968", "id": "MD_2700946961093797216557755"}
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PO_1000818589751034691974464
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| 2025-04-16T17:44:01
|
DS_7qi6dh0ig7sd_0
| 1
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VASP
|
DFT-rPBE
| -414.535869
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DS_7qi6dh0ig7sd_0
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data/MD/1912/MD_6206241572875245005831912.json
|
data/MD/6001/MD_9658230935985950351446001.json
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{"ads_id": 74, "ads_symbols": "*NH", "adsorption_site": [[12.62, 6.0, 29.2]], "anomaly": 0, "bulk_id": 404, "bulk_mpid": "mp-29661", "bulk_symbols": "Si10Pt12", "class": 1, "frame_number": "57", "miller_index": [1, 1, 2], "shift": 0.411, "system_id": "random1525980", "top": true, "hash": "9658230935985950351446001230293232013586738255882724392267757085344612998450034749889910085309147449720090866181056473250672333246354676596743145263290991", "id": "MD_9658230935985950351446001"}
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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": -763.053852655, "hash": "6206241572875245005831912155563812393865838777536810357828701565737004671206105540222435655831985596401069967152551299633810669305838172477111656322334731", "id": "MD_6206241572875245005831912"}
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PO_1000877479466749748977872
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| 2025-04-16T16:29:51
|
DS_7qi6dh0ig7sd_0
| 1
|
VASP
|
DFT-rPBE
| -250.478308
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data/MD/4643/MD_6550726190475900399454643.json
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data/MD/0141/MD_7115584654075323503750141.json
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{"ads_id": 67, "ads_symbols": "*NO2NO2", "adsorption_site": [[-0.44, 12.77, 34.06]], "anomaly": 1, "bulk_id": 8065, "bulk_mpid": "mp-1194660", "bulk_symbols": "K22Cd4Sb10", "class": 1, "frame_number": "36", "miller_index": [0, 1, 2], "shift": 0.126, "system_id": "random1347478", "top": false, "hash": "711558465407532350375014161820514928040204012847646482370238609399094014773998224336553511383007842499292432477072322730331340639802845740532071497959171", "id": "MD_7115584654075323503750141"}
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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": -255.27402263, "hash": "6550726190475900399454643895913003490937144826336148605702726968425290203282345857246018294762104324010577709672404272199868909908788618186489902693770905", "id": "MD_6550726190475900399454643"}
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PO_1000857710935252197847445
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| 2025-04-17T18:48:22
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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PO_1000860321729842148568163
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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data/MD/7537/MD_6714697669827990973377537.json
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data/MD/1801/MD_1202535147552167484421801.json
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PO_1000800915840666932226736
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| 2025-04-16T21:51:46
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DS_7qi6dh0ig7sd_0
| 1
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VASP
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DFT-rPBE
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data/MD/4866/MD_2568755233335752921144866.json
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data/MD/1324/MD_2222340113521677883691324.json
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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DS_7qi6dh0ig7sd_0
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data/MD/5070/MD_6968791956861739453165070.json
|
data/MD/8273/MD_4689281765617023805468273.json
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PO_1000867908373356640370576
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DS_7qi6dh0ig7sd_0
| 1
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VASP
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DFT-rPBE
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CO_6029044740892176401522312
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C2H4Cl32O2Sn16
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CCl16H2OSn8
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A16B8C2DE
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data/MD/7668/MD_3601437733101833204207668.json
|
data/MD/1790/MD_6798364920864896970931790.json
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PO_1000857292745653602505024
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| 2025-04-16T19:49:39
|
DS_7qi6dh0ig7sd_0
| 1
|
VASP
|
DFT-rPBE
| -94.094408
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CO_8696644766343117443373543
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[
true,
true,
true
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Au8Cl32N2O
|
Au8Cl32N2O
|
A32B8C2D
|
[
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[
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| 4
| 3
|
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data/MD/9960/MD_7367767919670056250709960.json
|
data/MD/9560/MD_1316211212065016490719560.json
| null |
{"ads_id": 68, "ads_symbols": "*N*NO", "adsorption_site": [[3.47, 9.07, 19.05], [2.84, 10.07, 18.4]], "anomaly": 0, "bulk_id": 3058, "bulk_mpid": "mp-1214857", "bulk_symbols": "Au2Cl8", "class": 3, "frame_number": "409", "miller_index": [2, 0, 1], "shift": 0.188, "system_id": "random756046", "top": true, "hash": "13162112120650164907195605845576744735951709644268280273868445030566803382231480437038040340573853605520714971910812236417042734433929393244691562888185438", "id": "MD_1316211212065016490719560"}
|
{"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": -98.58993167, "hash": "7367767919670056250709960020947868354541779105460805971230905438236831832830852648731029705517097606051356732939607629181396032406258890697651374088735550", "id": "MD_7367767919670056250709960"}
|
PO_1000869325002460239598924
|
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| 2025-04-16T21:12:08
|
DS_7qi6dh0ig7sd_0
| 1
|
VASP
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CH3Ca16Cl48K16O
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CCa16Cl48H3K16O
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A48B16C16D3EF
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data/MD/2981/MD_4889304901374398278422981.json
|
data/MD/6725/MD_7434145790821435099816725.json
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{"ads_id": 13, "ads_symbols": "*OCH3", "adsorption_site": [[11.69, 6.45, 23.79]], "anomaly": 0, "bulk_id": 6231, "bulk_mpid": "mp-998601", "bulk_symbols": "KCaCl3", "class": 3, "frame_number": "239", "miller_index": [1, 0, 2], "shift": 0.048, "system_id": "random497617", "top": false, "hash": "7434145790821435099816725840812163776074018917102650510515565411232658386812360124996519784853189620677339918947116071385509109929624222113441743320113189", "id": "MD_7434145790821435099816725"}
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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": -308.81529856000003, "hash": "4889304901374398278422981206025601309247057464089398598902111980161571938344994433080511569048311328037260328076344286491939459892710931856561020791483346", "id": "MD_4889304901374398278422981"}
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PO_1000842999643190631897068
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| 2025-04-16T19:49:39
|
DS_7qi6dh0ig7sd_0
| 1
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VASP
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DFT-rPBE
| -419.138873
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DS_7qi6dh0ig7sd_0
| 1
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VASP
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DFT-rPBE
| -384.191977
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CH2Nb18OSi36
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CH2Nb18OSi36
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A36B18C2DE
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[
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data/MD/9366/MD_1544520189454956845439366.json
|
data/MD/6646/MD_3611493238633824427486646.json
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{"ads_id": 10, "ads_symbols": "*CH2*O", "adsorption_site": [[2.34, 4.25, 21.67], [3.29, 3.56, 21.0]], "anomaly": 0, "bulk_id": 1348, "bulk_mpid": "mp-12104", "bulk_symbols": "Si6Nb3", "class": 1, "frame_number": "76", "miller_index": [2, 1, 2], "shift": 0.138, "system_id": "random966643", "top": false, "hash": "3611493238633824427486646108539459115431559965860996149072781681200242064885970730587461138154146192554642052798059225520062475201224114053788203668886925", "id": "MD_3611493238633824427486646"}
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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": -383.36537381, "hash": "1544520189454956845439366470990552933065221217980941551310688787156497484866900356972781062233977653698445689116285810554236257503947950240013863254277202", "id": "MD_1544520189454956845439366"}
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PO_1000815731407069941180893
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| 2025-04-17T17:35:57
|
DS_7qi6dh0ig7sd_0
| 1
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VASP
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DFT-rPBE
| -214.950296
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data/MD/4741/MD_6855995890884337934254741.json
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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data/MD/8000/MD_4893140793483460854858000.json
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data/MD/2274/MD_1104593029168473153812274.json
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PO_1000866538742282777302700
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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N2Rb12Te12
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NRb6Te6
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A6B6C
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data/MD/2749/MD_9825524680667645703092749.json
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PO_1000830162783639714265203
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DS_7qi6dh0ig7sd_0
| 1
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VASP
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DFT-rPBE
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A40B20C20D2E
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data/MD/7089/MD_3701180132906492891197089.json
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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C2H2Co16OS16Sb16
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C2Co16H2OS16Sb16
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A16B16C16D2E2F
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data/MD/3987/MD_8806686467966344658783987.json
|
data/MD/1698/MD_4941938639456510241531698.json
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PO_1000853106188156394389085
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| 2025-04-16T15:42:57
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DS_7qi6dh0ig7sd_0
| 1
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VASP
|
DFT-rPBE
| -220.256948
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CCl3HIn15Se15
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A15B15C3DE
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data/MD/9925/MD_3842496463144717827129925.json
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PO_1000803568544339704128958
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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CH2Cu18OTe12
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CCu18H2OTe12
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A18B12C2DE
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data/MD/6443/MD_3166356768897443639476443.json
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PO_1000830023317832252528219
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| 2025-04-16T17:58:31
|
DS_7qi6dh0ig7sd_0
| 1
|
VASP
|
DFT-rPBE
| -227.370842
|
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CO_4394703276904635713758468
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Ca40N2ORh20
|
Ca40N2ORh20
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A40B20C2D
|
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| 4
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data/MD/5034/MD_5874272853942250724885034.json
|
data/MD/8399/MD_3143623000470696859748399.json
| null |
{"ads_id": 68, "ads_symbols": "*N*NO", "adsorption_site": [[0.24, 1.6, 25.52], [1.2, 0.94, 24.86]], "anomaly": 1, "bulk_id": 1733, "bulk_mpid": "mp-1063314", "bulk_symbols": "Ca2Rh", "class": 0, "frame_number": "428", "miller_index": [2, 2, 1], "shift": 0.025, "system_id": "random1774814", "top": false, "hash": "314362300047069685974839992459210397054157773583253555883608736432689063925106732067378996045236244635214501110602757308137878469799164951369375016147601", "id": "MD_3143623000470696859748399"}
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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": -224.59822275, "hash": "5874272853942250724885034088874289087722353448878281804067669428231383064424001194515526874103365216082573466919208218395561903540115721150749268575938722", "id": "MD_5874272853942250724885034"}
|
PO_1000876322619518146487776
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| 2025-04-16T18:07:29
|
DS_7qi6dh0ig7sd_0
| 1
|
VASP
|
DFT-rPBE
| -235.841669
|
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CO_1011795801906907038815888
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C2H3As24Ir12O
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As24C2H3Ir12O
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A24B12C3D2E
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[
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data/MD/5739/MD_1149284791699527561175739.json
|
data/MD/6016/MD_1052915673004501172606016.json
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{"ads_id": 35, "ads_symbols": "*COCH3", "adsorption_site": [[2.52, 2.62, 18.02]], "anomaly": 0, "bulk_id": 475, "bulk_mpid": "mp-15649", "bulk_symbols": "As8Ir4", "class": 1, "frame_number": "128", "miller_index": [1, 1, -2], "shift": 0.083, "system_id": "random896063", "top": false, "hash": "10529156730045011726060166235118856819216512488458364189225029163896763091812222504049686872401724453285715727912976876011996278057866450803891113258533314", "id": "MD_1052915673004501172606016"}
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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": -234.40367918, "hash": "11492847916995275611757394536472006707029582370427776345990908911608823961280126810915591127803160011804592730389334456331428535824529311926107946483747437", "id": "MD_1149284791699527561175739"}
|
PO_1000841781761290724482721
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| 2025-04-16T17:06:11
|
DS_7qi6dh0ig7sd_0
| 1
|
VASP
|
DFT-rPBE
| -942.323834
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data/MD/8325/MD_1739396898120554175918325.json
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DS_7qi6dh0ig7sd_0
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data/MD/4411/MD_1257194084231472113064411.json
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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CH3OS36Te18W27
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CH3OS36Te18W27
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A36B27C18D3EF
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data/MD/2917/MD_8393675216949257206452917.json
|
data/MD/3683/MD_9847129657065271652863683.json
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| 2025-04-16T21:43:16
|
DS_7qi6dh0ig7sd_0
| 1
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VASP
|
DFT-rPBE
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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| 2025-04-16T15:46:01
|
DS_7qi6dh0ig7sd_0
| 1
|
VASP
|
DFT-rPBE
| -752.241296
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data/MD/3825/MD_2416758949896071281483825.json
| null |
{"ads_id": 25, "ads_symbols": "*CH*CH", "adsorption_site": [[8.68, 11.96, 20.2], [7.44, 12.25, 19.52]], "anomaly": 0, "bulk_id": 10848, "bulk_mpid": "mp-1221804", "bulk_symbols": "Mn6Ni2P4", "class": 2, "frame_number": "140", "miller_index": [0, 1, 2], "shift": 0.228, "system_id": "random1587044", "top": true, "hash": "2416758949896071281483825938028844504572806061917165750802612984119969682568243743166103309616194256595837600100112134994357210826708908621603345075300935", "id": "MD_2416758949896071281483825"}
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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": -749.30282119, "hash": "12343524452366378865282714300103695679163986114243414595372648252081526316483915025833866537801031530659072692977539284607000323296108377275579771024728786", "id": "MD_1234352445236637886528271"}
|
PO_1000800779232698813131372
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| 2025-04-16T16:03:53
|
DS_7qi6dh0ig7sd_0
| 1
|
VASP
|
DFT-rPBE
| -698.588294
|
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data/MD/0616/MD_7977086502546533471340616.json
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PO_1000825589323710403701270
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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C2H4OS36Sb22
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C2H4OS36Sb22
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A36B22C4D2E
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data/MD/7251/MD_1646765801395925606227251.json
|
data/MD/8286/MD_9779289791591866360878286.json
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PO_1000882506245969946326544
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| 2025-04-16T17:54:22
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DS_7qi6dh0ig7sd_0
| 1
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VASP
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DFT-rPBE
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A18B12C2D
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data/MD/8356/MD_3643456133547349721128356.json
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PO_1000816367449746906078635
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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PO_1000854504157312176118776
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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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": -483.59691553999994, "hash": "12303797715744932687787304857314342597572677869605889369666391621301970758138188974739127005754996712144816772091431126934288378115345781422296024840433902", "id": "MD_1230379771574493268778730"}
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PO_1000882576695796547835019
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| 2025-04-16T16:54:00
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DS_7qi6dh0ig7sd_0
| 1
|
VASP
|
DFT-rPBE
| -698.264286
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DS_7qi6dh0ig7sd_0
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data/MD/7008/MD_1311614175800098896007008.json
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data/MD/0584/MD_2411631127824305728870584.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": -259.56950405, "hash": "13116141758000988960070083987714449426150175211589049739841275326594467189149297501135673969258315683111589915280973985656506439660707427407965730018408923", "id": "MD_1311614175800098896007008"}
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PO_1000865979531198452401373
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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Al10C2H3Nb60Sn10
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A60B10C10D3E2
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data/MD/9530/MD_3763378386855388590009530.json
|
data/MD/2715/MD_1082826302420851582472715.json
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{"ads_id": 34, "ads_symbols": "*CHCH2", "adsorption_site": [[5.25, 3.67, 26.4]], "anomaly": 0, "bulk_id": 9269, "bulk_mpid": "mp-1220362", "bulk_symbols": "Nb6AlSn", "class": 0, "frame_number": "254", "miller_index": [2, 2, 1], "shift": 0.026, "system_id": "random598049", "top": false, "hash": "10828263024208515824727155112944002058490598448635464785132594348422509016663482505383631127780943897262519312478797455978511354823362200759038707239540927", "id": "MD_1082826302420851582472715"}
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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": -639.6734915999999, "hash": "3763378386855388590009530866598213955159615745445526973973556337520478370890591915801422872842868891008999517414831696839135836511913892849296777735785461", "id": "MD_3763378386855388590009530"}
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PO_1000854358165086095973340
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| 2025-04-16T15:45:48
|
DS_7qi6dh0ig7sd_0
| 1
|
VASP
|
DFT-rPBE
| -261.661097
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DS_7qi6dh0ig7sd_0
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PO_1000837656623906508447779
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DS_7qi6dh0ig7sd_0
| 1
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VASP
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DFT-rPBE
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DS_7qi6dh0ig7sd_0
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VASP
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data/MD/2942/MD_8342491623556001405482942.json
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data/MD/4633/MD_1213119320411111782044633.json
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{"ads_id": 52, "ads_symbols": "*CH2CH3", "adsorption_site": [[10.5, 7.27, 21.83]], "anomaly": 0, "bulk_id": 3719, "bulk_mpid": "mp-861", "bulk_symbols": "Ni2Hf4", "class": 0, "frame_number": "146", "miller_index": [0, 0, 1], "shift": 0.125, "system_id": "random623924", "top": true, "hash": "12131193204111117820446331464721988511430928568705866761960037605904705338781200626724243630602240335356281018314194156039988611455962928213338355934806705", "id": "MD_1213119320411111782044633"}
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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": -793.2016159, "hash": "8342491623556001405482942379448192619267490594890168202994124853657933183027685789528507877321251198705956372482819785501224774548174282218856443624512107", "id": "MD_8342491623556001405482942"}
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PO_1000874082964804731315031
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| 2025-04-16T21:14:40
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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A36B36C5D2E
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data/MD/8571/MD_4185986649642707510648571.json
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data/MD/4318/MD_1432691649559574441424318.json
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PO_1000870182429965846110067
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| 2025-04-16T16:32:50
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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C2H6As16N2ORu16Se16
|
As16C2H6N2ORu16Se16
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A16B16C16D6E2F2G
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data/MD/2511/MD_6704459084256714221922511.json
|
data/MD/9566/MD_7126373290480608355789566.json
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PO_1000852386776085620383520
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| 2025-04-16T19:56:42
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DS_7qi6dh0ig7sd_0
| 1
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VASP
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DFT-rPBE
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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data/MD/7663/MD_8073001480698041985557663.json
|
data/MD/8841/MD_1121550334288309481318841.json
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{"ads_id": 14, "ads_symbols": "*CH2OH", "adsorption_site": [[5.11, 8.46, 23.13]], "anomaly": 0, "bulk_id": 9575, "bulk_mpid": "mp-1221713", "bulk_symbols": "Mn2Fe8Si6", "class": 1, "frame_number": "142", "miller_index": [1, 1, 0], "shift": 0.438, "system_id": "random2242239", "top": false, "hash": "1121550334288309481318841182397276535584985036683560405546246140859158433210895783333440097080286313533502768376049239926807858076876507921017767982748613", "id": "MD_1121550334288309481318841"}
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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": -897.3177048599999, "hash": "8073001480698041985557663819217395984622418479361284174626581041889919641027169741918628839986854143728872427407683367700127371509801166892154745507612248", "id": "MD_8073001480698041985557663"}
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PO_1000890822960501616672810
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| 2025-04-16T16:10:12
|
DS_7qi6dh0ig7sd_0
| 1
|
VASP
|
DFT-rPBE
| -353.723011
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data/MD/2893/MD_1191144340056391953242893.json
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data/MD/5923/MD_7209595154263930157075923.json
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{"ads_id": 72, "ads_symbols": "*NH3", "adsorption_site": [[8.18, 3.93, 19.08]], "anomaly": 2, "bulk_id": 1810, "bulk_mpid": "mp-1103044", "bulk_symbols": "Sn8Rh4", "class": 0, "frame_number": "43", "miller_index": [2, 1, 1], "shift": 0.083, "system_id": "random2439915", "top": true, "hash": "7209595154263930157075923283698392691408246935750746279134285829039580831042643524705061309869892197295308480545215921950504737829747634344845807010827696", "id": "MD_7209595154263930157075923"}
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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PO_1000852087365455493447404
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DS_7qi6dh0ig7sd_0
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VASP
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PO_1000813391396058279417515
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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PO_1000840014446704559045976
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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data/MD/4652/MD_1881410214085250751544652.json
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DS_7qi6dh0ig7sd_0
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VASP
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data/MD/6189/MD_1005822967085588773066189.json
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data/MD/7603/MD_1975223449974732811757603.json
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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C2Ca16H5Sb32
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A32B16C5D2
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data/MD/4779/MD_6683935397316560063324779.json
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data/MD/5385/MD_3691761862365917342695385.json
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PO_1000888324778228773642938
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| 2025-04-17T18:06:06
|
DS_7qi6dh0ig7sd_0
| 1
|
VASP
|
DFT-rPBE
| -381.049883
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CO_6274563841693893514604015
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true
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C2H2Ga16N32OSr24
|
C2Ga16H2N32OSr24
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A32B24C16D2E2F
|
[
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[
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[
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data/MD/7716/MD_9364511773159705114397716.json
|
data/MD/7818/MD_2437384386138194458277818.json
| null |
{"ads_id": 28, "ads_symbols": "*CH*COH", "adsorption_site": [[4.59, 2.39, 25.2], [3.77, 3.58, 25.29]], "anomaly": 4, "bulk_id": 7646, "bulk_mpid": "mp-16945", "bulk_symbols": "N16Ga8Sr12", "class": 2, "frame_number": "1461", "miller_index": [0, 1, 0], "shift": 0.199, "system_id": "random1288016", "top": true, "hash": "2437384386138194458277818045919535108664019416977461457026888031658385770668109947570117614418893651757532716830583648864833758376935130398583076502278371", "id": "MD_2437384386138194458277818"}
|
{"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": -364.24615513000003, "hash": "9364511773159705114397716636487530469743560108487667558896457216743308708663976412988176359404480976770055757595367175533378587421195913549243725358855816", "id": "MD_9364511773159705114397716"}
|
PO_1000835336577125018318435
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| 2025-04-16T21:30:02
|
DS_7qi6dh0ig7sd_0
| 1
|
VASP
|
DFT-rPBE
| -293.3848
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| null | 0.514376
| 0.132501
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PO_1000833561111033176750800
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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data/MD/5026/MD_6384395622148761140195026.json
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PO_1000873765435461800570282
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| 2025-04-16T15:44:05
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DS_7qi6dh0ig7sd_0
| 1
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VASP
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DFT-rPBE
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DS_7qi6dh0ig7sd_0
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data/MD/1078/MD_4450059208044606033281078.json
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data/MD/8701/MD_4980453004207771588318701.json
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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data/MD/5120/MD_9096135375174868452685120.json
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DS_7qi6dh0ig7sd_0
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VASP
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DFT-rPBE
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[
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CH4Rh48Si60
|
CH4Rh48Si60
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A60B48C4D
|
[
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data/MD/7625/MD_8338448399214922783847625.json
|
data/MD/7207/MD_9557172153571947371097207.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": -687.24959934, "hash": "833844839921492278384762537099744465724615617868687135587855439195537170687654639445941984527594198937164368456732719168806364990281029583750273052202810", "id": "MD_8338448399214922783847625"}
|
PO_1000835009558680243769997
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| 2025-04-16T20:11:48
|
DS_7qi6dh0ig7sd_0
| 1
|
VASP
|
DFT-rPBE
| -257.73421
|
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CO_1069800527022224071124510
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[
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C2H4Cr12Ga48O2
|
CCr6Ga24H2O
|
A24B6C2DE
|
[
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data/MD/1717/MD_5381958882723308353231717.json
|
data/MD/5979/MD_5645190042800517603455979.json
| null |
{"ads_id": 50, "ads_symbols": "*COHCH2OH", "adsorption_site": [[5.71, 7.31, 23.2]], "anomaly": 0, "bulk_id": 1681, "bulk_mpid": "mp-1070544", "bulk_symbols": "CrGa4", "class": 0, "frame_number": "35", "miller_index": [2, 1, 0], "shift": 0.042, "system_id": "random828285", "top": true, "hash": "5645190042800517603455979209229994714703057262336426433810428740837159950826444497002501647373647185527652933934861023427246964394818972489496065643910640", "id": "MD_5645190042800517603455979"}
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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": -256.40036534, "hash": "5381958882723308353231717195177758889374892036594397209565628279345438580538488765519070225081646974544163455022818781265204351064290062182839184265929737", "id": "MD_5381958882723308353231717"}
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PO_1000853829655525409169324
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| 2025-04-16T21:22:14
|
DS_7qi6dh0ig7sd_0
| 1
|
VASP
|
DFT-rPBE
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CO_1267230796403838221956654
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C18H4N32O2Pb16
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C9H2N16OPb8
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A16B9C8D2E
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[
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data/MD/4004/MD_8861133952112672168474004.json
|
data/MD/4761/MD_5061319820536278825014761.json
| null |
{"ads_id": 48, "ads_symbols": "*OCH2CHOH", "adsorption_site": [[9.1, 5.75, 19.45]], "anomaly": 1, "bulk_id": 5606, "bulk_mpid": "mp-19727", "bulk_symbols": "C4N8Pb4", "class": 2, "frame_number": "79", "miller_index": [2, 1, 1], "shift": 0.152, "system_id": "random471026", "top": true, "hash": "5061319820536278825014761533695123125405825389432932221884093136446540355867385984688931006645941097051140436503156822276101492330030822815146381772880718", "id": "MD_5061319820536278825014761"}
|
{"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": -473.19469985, "hash": "8861133952112672168474004139480983803377973690708298912311605569920644662830456958761607324974745916303347750596702615812541235838860522957550303549989487", "id": "MD_8861133952112672168474004"}
|
PO_1000866299247836429470384
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| 2025-04-16T20:24:25
|
DS_7qi6dh0ig7sd_0
| 1
|
VASP
|
DFT-rPBE
| -537.637195
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{"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": "11656039731761802880043599526452659776141506438616656350628575401919280240887258982103550240741743209753330893534638179267064267433923432581756230381232073", "id": "MD_1165603973176180288004359"}
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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": -315.44807466, "hash": "11942792338015593020043137351713714574998117121605611007035801347432480387038940532996643916235081463869740590548566680686143365900747463808217781123308993", "id": "MD_1194279233801559302004313"}
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PO_1000837944092331298771012
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| 2025-04-16T21:52:07
|
DS_7qi6dh0ig7sd_0
| 1
|
VASP
|
DFT-rPBE
| -219.136183
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C2H3In20OSe32Tl12
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C2H3In20OSe32Tl12
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A32B20C12D3E2F
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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": "9264700157015524364944503485771692130198521933090585347744099584788377240113737108182342428646836536595947353221509140483456638788397285694917356922828906", "id": "MD_9264700157015524364944503"}
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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": -225.53925985, "hash": "6022437980572585565660970266488933347316584605807279284695862345418398222883653318196039493358782103776296463939918906994631723764460141698998751060843434", "id": "MD_6022437980572585565660970"}
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