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DS_u9jm7oxyusjc_0
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VASP
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data/MD/4436/MD_1101490254272718749434436.json
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data/MD/6907/MD_6714988822911141169696907.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": -406.596831135, "hash": "11014902542727187494344365363046412406963305803465960135300480770811397747945805445204197947269712506019276142529511668735507433136404855083022771890865397", "id": "MD_1101490254272718749434436"}
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PO_1000000543066895333306801
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| 2025-04-16T15:18:28
|
DS_u9jm7oxyusjc_0
| 1
|
VASP
|
DFT-rPBE
| -1,118.313621
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A104B104C2D
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[
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[
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data/MD/4788/MD_1037439389067996408814788.json
|
data/MD/5930/MD_4619988651912083385015930.json
| null |
{"ads_id": 71, "ads_symbols": "*NH2", "adsorption_site": [[9.62, 2.4, 23.91]], "anomaly": 0, "bulk_id": 734, "bulk_mpid": "mp-636105", "bulk_symbols": "Mn13Ga13", "class": 0, "frame_number": "70", "miller_index": [1, 1, 0], "shift": 0.182, "system_id": "random2552880", "top": true, "hash": "4619988651912083385015930956355738820509547902686163857835295902933219398345890445239815848928489337645327651878809001937165835341542446442111568597655718", "id": "MD_4619988651912083385015930"}
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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": -1117.214043325, "hash": "10374393890679964088147888412581543171838622947791635718921442478516801248060491959187916939085754813718610597321407814611702125000873538395745310927165961", "id": "MD_1037439389067996408814788"}
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PO_1000043122015548463425031
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| 2025-04-16T17:41:26
|
DS_u9jm7oxyusjc_0
| 1
|
VASP
|
DFT-rPBE
| -418.535362
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data/MD/0074/MD_6097415473474245867080074.json
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DS_u9jm7oxyusjc_0
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A12B8C4D4EF
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data/MD/8977/MD_6538774607849409823568977.json
|
data/MD/9349/MD_1182439184502754197049349.json
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PO_1000030778456415540310352
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DS_u9jm7oxyusjc_0
| 1
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VASP
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DFT-rPBE
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data/MD/1105/MD_6629751085519972568851105.json
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PO_1000084110245313588178300
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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A36B12C3D2E2
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data/MD/5780/MD_1195151115387962923035780.json
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data/MD/9528/MD_6527246393233222057719528.json
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PO_1000082281833328522341011
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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A36B24C2DE
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data/MD/4208/MD_3007923040208675993984208.json
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data/MD/6760/MD_1168812669670265316246760.json
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PO_1000012342444183945044750
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| 2025-04-16T20:42:26
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DS_u9jm7oxyusjc_0
| 1
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VASP
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DFT-rPBE
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DS_u9jm7oxyusjc_0
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CHIr36OZr36
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CHIr36OZr36
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A36B36CDE
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[
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[
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data/MD/9502/MD_1916925858608467506629502.json
|
data/MD/0121/MD_5788550059966456326410121.json
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{"ads_id": 8, "ads_symbols": "*COH", "adsorption_site": [[3.15, 5.21, 17.27]], "anomaly": 1, "bulk_id": 2565, "bulk_mpid": "mp-1017541", "bulk_symbols": "Zr2Ir2", "class": 0, "frame_number": "185", "miller_index": [2, 0, 1], "shift": 0.125, "system_id": "random1299724", "top": true, "hash": "5788550059966456326410121998016327078804892614264598464161988370309131699201436299877492157879781960588122571384429566599180655300938850621573537974615810", "id": "MD_5788550059966456326410121"}
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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": -627.68238553, "hash": "1916925858608467506629502470274437268479923931323850593063178469828674794515354091898297633356314600153711035407630120930282471735222195551933546384099232", "id": "MD_1916925858608467506629502"}
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PO_1000084618895656579149226
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| 2025-04-16T16:45:47
|
DS_u9jm7oxyusjc_0
| 1
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VASP
|
DFT-rPBE
| -291.180953
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CO_1712170940582456182547467
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CHCd12Zr36
|
CCd12HZr36
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A36B12CD
|
[
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[
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| 4
| 3
|
[
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[
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[
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data/MD/2165/MD_8607277998782548286572165.json
|
data/MD/2174/MD_1317066514218396508172174.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": -289.73261735, "hash": "8607277998782548286572165659226973025496566434575644559962739581959246127309715279002055517677936953599190033279771822411149728572361816552031562571917101", "id": "MD_8607277998782548286572165"}
|
PO_1000052225111821306208130
|
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| 2025-04-16T15:44:09
|
DS_u9jm7oxyusjc_0
| 1
|
VASP
|
DFT-rPBE
| -159.614872
|
[
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CO_3297751099986564259461106
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CHAs10Co10S10
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As10CCo10HS10
|
A10B10C10DE
|
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| 2025-04-16T15:44:35
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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data/MD/3204/MD_1130499598025945963233204.json
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data/MD/9060/MD_1157225257211684963249060.json
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PO_1000016747012709614862561
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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| 2025-04-16T17:54:49
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DS_u9jm7oxyusjc_0
| 1
|
VASP
|
DFT-rPBE
| -836.786987
|
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| null | 2.071404
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CO_1222455612172885597658574
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CHCr20Os20Ta40
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CCr20HOs20Ta40
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A40B20C20DE
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[
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data/MD/8703/MD_1084709955901241356308703.json
|
data/MD/4353/MD_1023799740364533102554353.json
| null |
{"ads_id": 6, "ads_symbols": "*CH", "adsorption_site": [[4.46, 3.82, 20.26]], "anomaly": 0, "bulk_id": 7547, "bulk_mpid": "mp-867774", "bulk_symbols": "Ta2CrOs", "class": 0, "frame_number": "96", "miller_index": [2, 2, 1], "shift": 0.025, "system_id": "random2537753", "top": true, "hash": "10237997403645331025543533896572320580262449026784425193781432193837864776742540254199294723778224822520120420106795699965406448259104489988959121489537338", "id": "MD_1023799740364533102554353"}
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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": -834.67713169, "hash": "10847099559012413563087033901638045660450723314723797872332391055746804453232101002177963757298045619766895839112724873981036048045620513650521950481478788", "id": "MD_1084709955901241356308703"}
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PO_1000093547478318625089900
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| 2025-04-16T16:32:22
|
DS_u9jm7oxyusjc_0
| 1
|
VASP
|
DFT-rPBE
| -601.600457
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A15B15C15D3E2F2
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data/MD/2876/MD_3971349102595562070052876.json
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PO_1000097395760876152271029
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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H2Ca12Ga32N
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Ca12Ga32H2N
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A32B12C2D
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data/MD/0327/MD_1144682733178173201620327.json
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data/MD/8933/MD_1008718174372806145298933.json
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PO_1000056033715452121837479
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| 2025-04-16T16:57:08
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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CO_6891561284444524322289043
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DS_u9jm7oxyusjc_0
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CHNi32OTi32
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CHNi32OTi32
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A32B32CDE
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data/MD/3759/MD_5181774389532627284063759.json
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PO_1000077293463784947607038
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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data/MD/0435/MD_6444690777195123666020435.json
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DS_u9jm7oxyusjc_0
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VASP
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data/MD/5326/MD_1216854023116687342365326.json
|
data/MD/7482/MD_2036457012002174918127482.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": -405.16358423, "hash": "12168540231166873423653262985079082978003636896875807353537217763137847647024191100199319197325323539239889261853530799240613209222272336733217800579572908", "id": "MD_1216854023116687342365326"}
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PO_1000034267145036178590877
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| 2025-04-16T17:50:51
|
DS_u9jm7oxyusjc_0
| 1
|
VASP
|
DFT-rPBE
| -278.472811
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data/MD/5286/MD_1085239735567721706775286.json
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PO_1000072598726540296506894
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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data/MD/8189/MD_1242884892139002303398189.json
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data/MD/3275/MD_7897576264499627986263275.json
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PO_1000019806933474758436326
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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CO_5378128643172988600868608
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CHGe24Ir8Sr8
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CGe24HIr8Sr8
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A24B8C8DE
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[
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data/MD/7759/MD_1283011395022536039747759.json
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data/MD/9350/MD_9798441914026590649229350.json
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PO_1000073884612988648569020
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| 2025-04-16T15:43:08
|
DS_u9jm7oxyusjc_0
| 1
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VASP
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DFT-rPBE
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data/MD/8328/MD_7958607532151658709598328.json
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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PO_1000005489398405700698277
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| 2025-04-16T18:49:22
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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H2In20K20NSe40
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H2In20K20NSe40
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A40B20C20D2E
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data/MD/9305/MD_1450706995161502016079305.json
|
data/MD/2319/MD_9559635538707801116502319.json
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{"ads_id": 71, "ads_symbols": "*NH2", "adsorption_site": [[8.51, 6.54, 30.34]], "anomaly": 1, "bulk_id": 5857, "bulk_mpid": "mp-1120779", "bulk_symbols": "K2In2Se4", "class": 2, "frame_number": "40", "miller_index": [2, 1, 2], "shift": 0.05, "system_id": "random2577485", "top": true, "hash": "9559635538707801116502319661933353464558554693126247277058960449338229494253571631939431840846994105659137820062184695804883364833787012529235272576898499", "id": "MD_9559635538707801116502319"}
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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": -266.17991016499997, "hash": "1450706995161502016079305827322477186303572657128625407148447578333333214988214425827769465459859644500161018546893258070456370236111000350059516015583934", "id": "MD_1450706995161502016079305"}
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PO_1000060728385873351716253
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| 2025-04-16T15:44:21
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DS_u9jm7oxyusjc_0
| 1
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VASP
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DFT-rPBE
| -407.780899
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data/MD/8015/MD_1001110021145433659598015.json
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data/MD/3402/MD_6031131447283166390463402.json
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{"ads_id": 8, "ads_symbols": "*COH", "adsorption_site": [[5.17, 15.7, 24.35]], "anomaly": 0, "bulk_id": 9803, "bulk_mpid": "mp-1225420", "bulk_symbols": "Fe3W4N8", "class": 2, "frame_number": "19", "miller_index": [2, 1, 0], "shift": 0.186, "system_id": "random2519494", "top": true, "hash": "6031131447283166390463402072624425269104288719447290813732136958602628240277477650656819421243631213782574497823000248212469857014318207777640863626249520", "id": "MD_6031131447283166390463402"}
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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": -1609.70916696, "hash": "10011100211454336595980157321469758260791637212907568091074014083322380027979634220198036174162761409755205957252681966245480173505685812051378512310729893", "id": "MD_1001110021145433659598015"}
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PO_1000066025295549134143626
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| 2025-04-16T19:57:32
|
DS_u9jm7oxyusjc_0
| 1
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VASP
|
DFT-rPBE
| -498.270926
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data/MD/5338/MD_7749995841792114442065338.json
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data/MD/2224/MD_5053239980435932701922224.json
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{"ads_id": 6, "ads_symbols": "*CH", "adsorption_site": [[12.7, 12.93, 29.51]], "anomaly": 0, "bulk_id": 2856, "bulk_mpid": "mp-1104669", "bulk_symbols": "Ca10Pd4", "class": 0, "frame_number": "78", "miller_index": [2, 1, 0], "shift": 0.059, "system_id": "random2551719", "top": false, "hash": "5053239980435932701922224869635059146884570074527276151821846060156774487229581692498076319514661051152853430529483273713831098795738074740151303509756280", "id": "MD_5053239980435932701922224"}
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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DS_u9jm7oxyusjc_0
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data/MD/9644/MD_4698634240967450534449644.json
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data/MD/3309/MD_1063251632172390382243309.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": -424.6194286, "hash": "4698634240967450534449644970552958367685796229374048991353577446151617326578399518647673041613730397249610061818080428531815468482429641651264152733793754", "id": "MD_4698634240967450534449644"}
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PO_1000071607817556002379673
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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data/MD/8367/MD_4757800052590274705758367.json
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data/MD/2549/MD_9491744169262105751842549.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": -459.413453, "hash": "4757800052590274705758367380389190327532723153527516114907190814758014357481398957778445152533251856615823134988099644846799540602371746248714705404408583", "id": "MD_4757800052590274705758367"}
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PO_1000085229395926700882711
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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A48B24C12DE
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data/MD/6845/MD_1168039228545871681536845.json
|
data/MD/9711/MD_1034336496278337273109711.json
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{"ads_id": 6, "ads_symbols": "*CH", "adsorption_site": [[7.21, 2.26, 22.74]], "anomaly": 0, "bulk_id": 7722, "bulk_mpid": "mp-28591", "bulk_symbols": "Na4P2Hg", "class": 2, "frame_number": "148", "miller_index": [2, -1, 2], "shift": 0.057, "system_id": "random2541916", "top": false, "hash": "10343364962783372731097119270776065718390219483663735765796027726598632965370767277677648317003728109359317698422290853406500925433620220270072876551561482", "id": "MD_1034336496278337273109711"}
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PO_1000060567887935323192006
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| 2025-04-16T16:07:44
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DS_u9jm7oxyusjc_0
| 1
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VASP
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DFT-rPBE
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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CHNi72Sn24
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data/MD/1503/MD_6121894090594665250701503.json
|
data/MD/0287/MD_2824561261059223665050287.json
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{"ads_id": 6, "ads_symbols": "*CH", "adsorption_site": [[2.69, 1.05, 26.37]], "anomaly": 0, "bulk_id": 1611, "bulk_mpid": "mp-1080147", "bulk_symbols": "Ni6Sn2", "class": 0, "frame_number": "13", "miller_index": [2, 1, 0], "shift": 0.0, "system_id": "random2585606", "top": true, "hash": "2824561261059223665050287647818138237924483141652429761770558581973801722186063150771440981510392740856367264611148052558410069997008304284567036140530645", "id": "MD_2824561261059223665050287"}
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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": -446.09078226, "hash": "6121894090594665250701503499037503949386766587788327738746879404729971334640534762986269787805719234072597158942144681200713996790210844860426649410023569", "id": "MD_6121894090594665250701503"}
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PO_1000099706059191663521330
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| 2025-04-16T21:56:50
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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data/MD/1472/MD_6567028801826195646291472.json
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DS_u9jm7oxyusjc_0
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CCd12HZr36
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data/MD/4750/MD_8569680766178036492284750.json
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data/MD/0746/MD_1107229857726896303430746.json
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PO_1000015289900409883547665
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| 2025-04-16T21:56:50
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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data/MD/1275/MD_1640346892375431849021275.json
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data/MD/8733/MD_1144874961455505446698733.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": -419.91509053000004, "hash": "1640346892375431849021275466852782995963676898385399994410935731286810069773012413231298961188217537669219872600052535808441538656079878251220033351151807", "id": "MD_1640346892375431849021275"}
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PO_1000007367508518743241986
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| 2025-04-16T17:44:43
|
DS_u9jm7oxyusjc_0
| 1
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VASP
|
DFT-rPBE
| -619.380298
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CHORh24Sc24Si48
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A48B24C24DEF
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data/MD/5616/MD_3108576296165556564625616.json
|
data/MD/8271/MD_2879588106751362932868271.json
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{"ads_id": 8, "ads_symbols": "*COH", "adsorption_site": [[3.05, 0.5, 24.74]], "anomaly": 0, "bulk_id": 6926, "bulk_mpid": "mp-22307", "bulk_symbols": "Sc4Si8Rh4", "class": 1, "frame_number": "38", "miller_index": [0, 1, 2], "shift": 0.108, "system_id": "random2566807", "top": false, "hash": "2879588106751362932868271941914052546374884286686036646869494948249817548422441650319694085647440958842251168828180607170256611536416899462143141624564279", "id": "MD_2879588106751362932868271"}
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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": -621.44407648, "hash": "3108576296165556564625616394675758717259155913370557321154203654946288315017712789038441261690000957252894667107483110090260838321275137063954505282165284", "id": "MD_3108576296165556564625616"}
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PO_1000057356002324454721940
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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PO_1000069200267952885560637
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DS_u9jm7oxyusjc_0
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PO_1000007993913168058706518
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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data/MD/0006/MD_2756089753558793570680006.json
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data/MD/4354/MD_8284430865838685298604354.json
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{"ads_id": 7, "ads_symbols": "*CHO", "adsorption_site": [[7.8, 7.42, 18.13]], "anomaly": 0, "bulk_id": 8398, "bulk_mpid": "mp-1221572", "bulk_symbols": "MnInRh2", "class": 0, "frame_number": "128", "miller_index": [1, 0, 1], "shift": 0.367, "system_id": "random2587858", "top": false, "hash": "8284430865838685298604354085883160094953314118987108464582565461500276815246906342327769226084748505233876163987526440535629891737819540072155306486789717", "id": "MD_8284430865838685298604354"}
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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": -424.8136986, "hash": "2756089753558793570680006043948602828475702375251414211869276669415609724130860257988632136222018368785663954742754533639760973236690802176635897342435503", "id": "MD_2756089753558793570680006"}
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PO_1000097587753754715475640
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| 2025-04-16T19:56:50
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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H2NNb32Os16Tc16
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H2NNb32Os16Tc16
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A32B16C16D2E
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data/MD/4066/MD_1090092008372760712784066.json
|
data/MD/5834/MD_3985653613461828647615834.json
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PO_1000050583950198211295361
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| 2025-04-16T21:12:44
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DS_u9jm7oxyusjc_0
| 1
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VASP
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DFT-rPBE
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CH4In12N13Ti24
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A24B13C12D4E
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data/MD/7296/MD_8277977519727217933147296.json
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data/MD/2200/MD_9643769932399859561462200.json
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{"ads_id": 58, "ads_symbols": "*NH2N(CH3)2", "adsorption_site": [[10.64, 1.38, 21.54]], "anomaly": 0, "bulk_id": 4617, "bulk_mpid": "mp-1025517", "bulk_symbols": "Ti4In2N2", "class": 2, "frame_number": "76", "miller_index": [1, 1, 0], "shift": 0.25, "system_id": "random2538809", "top": true, "hash": "964376993239985956146220015188782199651739645773273557982320213313749783587257154957181597263684206908492926140087581292667549837947480622321754133805325", "id": "MD_9643769932399859561462200"}
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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": -718.544657, "hash": "8277977519727217933147296733094110998028853339562711826306565375896898896427618313231056119536272015516457102895471371229550458636776611806387665833253131", "id": "MD_8277977519727217933147296"}
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PO_1000092886536633512522687
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| 2025-04-16T16:47:26
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DS_u9jm7oxyusjc_0
| 1
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VASP
|
DFT-rPBE
| -972.882018
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PO_1000001575812918803446399
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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data/MD/7773/MD_6250031101305526825837773.json
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data/MD/0373/MD_5085872664819254325880373.json
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PO_1000078297392476251319280
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DS_u9jm7oxyusjc_0
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data/MD/2971/MD_1318717681422365832682971.json
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PO_1000080958686638228203421
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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C2H8Mo9N2Te18
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C2H8Mo9N2Te18
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A18B9C8D2E2
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data/MD/8315/MD_1097168524373945422658315.json
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data/MD/8620/MD_1175333179302367644918620.json
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PO_1000027238989427952907610
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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C2H3Cr16Ir48O2
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C2Cr16H3Ir48O2
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A48B16C3D2E2
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data/MD/9476/MD_7516832792541547217699476.json
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data/MD/7209/MD_1016346108527555500367209.json
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PO_1000047530635104625806676
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| 2025-04-16T16:07:11
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DS_u9jm7oxyusjc_0
| 1
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VASP
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DFT-rPBE
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data/MD/0759/MD_3890949177620462873800759.json
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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C2H3O2Pt12Ta12Te60
|
C2H3O2Pt12Ta12Te60
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A60B12C12D3E2F2
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data/MD/8437/MD_5512108694141860713448437.json
|
data/MD/1331/MD_8514421093020383408041331.json
| null |
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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": -418.16617421, "hash": "5512108694141860713448437838289191223686805689808220123499563038968451089131634934622847173486923411869486954947472076567069923128502168069590665916331168", "id": "MD_5512108694141860713448437"}
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PO_1000016585162019243496231
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| 2025-04-16T19:56:42
|
DS_u9jm7oxyusjc_0
| 1
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VASP
|
DFT-rPBE
| -537.987354
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CO_1191765829057520172866384
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[
true,
true,
true
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C2H3Cr48O2Pt16
|
C2Cr48H3O2Pt16
|
A48B16C3D2E2
|
[
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"H",
"O",
"Pt"
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[
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| 5
| 3
|
[
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[
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data/MD/9372/MD_6452434828761314591309372.json
|
data/MD/0219/MD_1294301290840327873310219.json
| null |
{"ads_id": 41, "ads_symbols": "*COCH2OH", "adsorption_site": [[3.1, 2.95, 22.17]], "anomaly": 1, "bulk_id": 3416, "bulk_mpid": "mp-1183705", "bulk_symbols": "Cr6Pt2", "class": 0, "frame_number": "54", "miller_index": [1, 1, 0], "shift": 0.113, "system_id": "random2576279", "top": false, "hash": "12943012908403278733102197003370333759387510135390312394798647670497491772609475898176343577525250225946685179692100847972694870059513408878652250126456263", "id": "MD_1294301290840327873310219"}
|
{"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": -533.69058877, "hash": "6452434828761314591309372272326816873013707696029617217024582892705571535170137455731895931895561900310913589856386279487959117481645223909809664526582449", "id": "MD_6452434828761314591309372"}
|
PO_1000011041814979503860268
|
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| 2025-04-16T15:18:29
|
DS_u9jm7oxyusjc_0
| 1
|
VASP
|
DFT-rPBE
| -536.473677
|
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data/MD/2832/MD_1185343540113593082042832.json
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data/MD/5203/MD_3084607565152032305115203.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": -532.44096223, "hash": "1185343540113593082042832670607004137850321219619157738632632956949124671709031012517799083002371082710993027288123869414532678662016479607832996555788367", "id": "MD_1185343540113593082042832"}
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PO_1000011869990649125714919
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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data/MD/6047/MD_1087152066320108954306047.json
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PO_1000037229449854224747004
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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data/MD/4819/MD_3057682386375949642704819.json
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PO_1000043061153585490774561
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| 2025-04-16T17:19:38
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DS_u9jm7oxyusjc_0
| 1
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VASP
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DFT-rPBE
| -317.16039
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C2H8In16N2Ni48
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CH4In8NNi24
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A24B8C4DE
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data/MD/8622/MD_9642311052101330455558622.json
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data/MD/0475/MD_5074447832826248449470475.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": -313.21012482000003, "hash": "9642311052101330455558622671018239110662641022022160785176751524808442545271211382776181532591853177783796635557141287514146832446891061805310029651628112", "id": "MD_9642311052101330455558622"}
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PO_1000076350774551401924991
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| 2025-04-17T18:26:41
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DS_u9jm7oxyusjc_0
| 1
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VASP
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DFT-rPBE
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data/MD/5521/MD_1304281132098873573765521.json
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data/MD/7142/MD_5311785856943583516917142.json
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{"ads_id": 8, "ads_symbols": "*COH", "adsorption_site": [[9.77, 10.08, 22.16]], "anomaly": 0, "bulk_id": 279, "bulk_mpid": "mp-20112", "bulk_symbols": "Ni6Sn2", "class": 0, "frame_number": "94", "miller_index": [1, 0, 1], "shift": 0.127, "system_id": "random2572434", "top": true, "hash": "5311785856943583516917142509243931850261147782653424092618927033352656306526259708186739193614335244073772926378733962134362075669331582585660540228337236", "id": "MD_5311785856943583516917142"}
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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": -600.65332289, "hash": "13042811320988735737655215521637779404220568729545179705540805059896967553704094292783152056508323483679497663320660325146518081065495038899061375261635325", "id": "MD_1304281132098873573765521"}
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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CHCa16Ga32
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CCa16Ga32H
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A32B16CD
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| 4
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[
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[
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data/MD/3061/MD_9945022788470327847463061.json
|
data/MD/3215/MD_2640284284517307676533215.json
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{"ads_id": 6, "ads_symbols": "*CH", "adsorption_site": [[4.53, 10.34, 17.1]], "anomaly": 0, "bulk_id": 1239, "bulk_mpid": "mp-11284", "bulk_symbols": "Ca2Ga4", "class": 0, "frame_number": "61", "miller_index": [2, 0, 1], "shift": 0.25, "system_id": "random2581817", "top": true, "hash": "2640284284517307676533215290942893563113306561271857383226048142562189613762848312966713898308163296831616852682723289686692370553910999142239245781955901", "id": "MD_2640284284517307676533215"}
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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": -126.62580933, "hash": "9945022788470327847463061417810704405625935427073574913866560463619264226162871515810555683032828451891335502379956183443916072636457090119924936573416462", "id": "MD_9945022788470327847463061"}
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PO_1000033734846613347348702
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| 2025-04-16T16:30:05
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DS_u9jm7oxyusjc_0
| 1
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VASP
|
DFT-rPBE
| -1,142.198143
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DS_u9jm7oxyusjc_0
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PO_1000091556306293660489677
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DS_u9jm7oxyusjc_0
| 1
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VASP
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DFT-rPBE
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data/MD/2567/MD_1330831036712314368852567.json
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PO_1000024566395073131498182
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DS_u9jm7oxyusjc_0
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VASP
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CHCd10Se20Zn10
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CCd10HSe20Zn10
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A20B10C10DE
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data/MD/0839/MD_2528737381311442759380839.json
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data/MD/1291/MD_9873897011286577695581291.json
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PO_1000066262006014688642024
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| 2025-04-16T20:41:36
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DS_u9jm7oxyusjc_0
| 1
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VASP
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DFT-rPBE
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data/MD/1565/MD_1200633728048264492001565.json
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data/MD/9949/MD_6341666495698891177209949.json
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PO_1000043778885319206646965
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DS_u9jm7oxyusjc_0
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VASP
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CHCu16ORh16Zn32
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A32B16C16DEF
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data/MD/9043/MD_2381103995995411682319043.json
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PO_1000022802511795401653730
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| 2025-04-16T20:43:32
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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data/MD/9005/MD_4417099677329917807169005.json
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data/MD/5950/MD_1073867935643863119855950.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": -382.966046555, "hash": "4417099677329917807169005731916187703260940600191379588659076329795515117571022881191250847661598895788310896796975081189818329004200849375969642427909979", "id": "MD_4417099677329917807169005"}
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PO_1000000232953438607355623
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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DS_u9jm7oxyusjc_0
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data/MD/8463/MD_9999000874256083872408463.json
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{"ads_id": 8, "ads_symbols": "*COH", "adsorption_site": [[8.2, 14.32, 26.47]], "anomaly": 0, "bulk_id": 601, "bulk_mpid": "mp-7022", "bulk_symbols": "V10As6", "class": 1, "frame_number": "6", "miller_index": [1, 0, 2], "shift": 0.019, "system_id": "random2552195", "top": false, "hash": "9999000874256083872408463323865438593417529841380079662000439105045305781120997737068191946479039581939231835855733143614713994223042988023485779912250972", "id": "MD_9999000874256083872408463"}
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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": -920.80450535, "hash": "9311134316347387810597016766244852311498036759498622188813790587621844924040661834348517849768334055625578139933611434266186654864869066312853832232702578", "id": "MD_9311134316347387810597016"}
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DS_u9jm7oxyusjc_0
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VASP
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[
true,
true,
true
] |
CHNi32OTi32
|
CHNi32OTi32
|
A32B32CDE
|
[
"C",
"H",
"Ni",
"O",
"Ti"
] |
[
0.014925373134328358,
0.014925373134328358,
0.47761194029850745,
0.014925373134328358,
0.47761194029850745
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| 5
| 3
|
[
1,
1,
1
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[
"OC20_S2EF_val_ood_both__file_0058__config_93",
"OC20_IS2RES_val_ood_both__file_random1322546__config_85"
] |
[
"file:58.extxyz",
"frame:frame85",
"system:random1322546",
"materials_project_id:mp-571",
"open_catalyst_id:random1322546",
"file:random1322546.extxyz",
"frame:85"
] |
data/MD/1229/MD_1672499346439114039671229.json
|
data/MD/0783/MD_9343812100941947509200783.json
| null |
{"ads_id": 8, "ads_symbols": "*COH", "adsorption_site": [[2.14, 4.54, 23.16]], "anomaly": 0, "bulk_id": 1437, "bulk_mpid": "mp-571", "bulk_symbols": "TiNi", "class": 0, "frame_number": "85", "miller_index": [2, 1, 1], "shift": 0.125, "system_id": "random1322546", "top": true, "hash": "9343812100941947509200783623932062776768178345528065810043905706203193206155899922232662893324196835911110346937494059339405810513459079251607285408046243", "id": "MD_9343812100941947509200783"}
|
{"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": -412.27072488, "hash": "1672499346439114039671229100334628225171551695559021692907190145801046290176991004350441013612681953420062032608440470940182087215362158255032652398989591", "id": "MD_1672499346439114039671229"}
|
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