property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_5017204289352203906098054
|
5017204289352203906098054747574302181446162287596007232556599295028489778425395829768716445202695128213704036807486075628933941020210400042762804284546030
| 2025-04-16T18:36:58
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -517.96548
|
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DS_bnnyjpaqb09i_0
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_5022237706753247589724176
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| 2025-04-16T15:42:57
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -432.537905
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PO_5024513753412828674371863
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| 2025-04-16T19:07:41
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
| -370.87664
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_5028921963986329247787736
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502892196398632924778773660461646667670320215184652155169304761599729479492254320459965419632496219486929773337514937523553188878147883442723995391897100
| 2025-04-16T15:45:17
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -412.191335
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
|
PO_5011466064008013625447905
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| 2025-04-17T18:16:17
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -386.21697
|
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DS_bnnyjpaqb09i_0
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_1026956581520147365033257
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| 2025-04-16T16:28:13
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -327.374134
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_1027846367924893193588637
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10278463679248931935886378462711611387895036788240520479056337162299637891887049130859861149924402966747294438344083560342043362330927151166040395777799944
| 2025-04-17T18:37:27
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -279.447389
|
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_1028178230286541727954925
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| 2025-04-16T20:52:57
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -463.87047
|
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
|
PO_1073200751132954742566497
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10732007511329547425664978777570940454738187582360213453263469946232788390392113598891931072080417161285436927347307992839759144702146190387246667186266147
| 2025-04-17T18:06:06
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -340.550988
|
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
|
PO_1027217055108688109796595
|
10272170551086881097965957782594581830462916939088446069969585968137113314299490032232024088634789488338168298745935651844117767594835730471164971286600223
| 2025-04-16T20:04:36
|
DS_bnnyjpaqb09i_0
| 2
|
Quantum ESPRESSO
|
DFT-PBE
| -433.405075
|
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[] | null | null | null | null | null | null | 0.71367
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_1027280656009482218976361
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| 2025-04-16T21:21:56
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -386.274881
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PO_1073909764533157355393801
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| 2025-04-17T17:56:16
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -210.012975
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_5043817189111897033539551
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5043817189111897033539551315838540799448382597330734509865140486412722184128783531521872265044102162655507687371073163167896901712299345866236487138396648
| 2025-04-16T17:39:39
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -283.183406
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_5035895802050943585872115
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| 2025-04-16T18:41:17
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -340.727801
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
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PO_5031750346301476985309152
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| 2025-04-16T18:26:37
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -364.911072
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_5036193446598516999760138
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| 2025-04-17T17:35:57
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -345.653622
|
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PO_5036728233233834929933329
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| 2025-04-16T20:53:47
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_5058962673513880755061233
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| 2025-04-16T15:43:08
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -407.283912
|
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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| 2025-04-16T21:30:02
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_5069872117239578975397175
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| 2025-04-17T18:37:27
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -319.794326
|
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
|
PO_5042138187622694696904499
|
5042138187622694696904499241162533183686855788011520028327768547693723550313969876619216675315858503681755947355540499503098494267677628838444670597388853
| 2025-04-16T19:01:50
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -275.48369
|
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[] | null | null | null | null | null | null | 0.684539
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CO_3770268078379330953857782
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1075910769567108207418860
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| 2025-04-16T20:52:01
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -415.778032
|
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| 2025-04-16T20:22:06
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -385.940152
|
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[] | null | null | null | null | null | null | 0.177018
| 0.074299
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CO_6274599696462256728300756
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_1028979921218374053692786
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| 2025-04-16T21:43:25
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -382.438543
|
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_1028801645945771067220741
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| 2025-04-16T18:07:53
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -450.993076
|
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PO_5081442704959810649737609
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| 2025-04-16T16:10:12
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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PO_5085602601850780256465647
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| 2025-04-16T16:23:19
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
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| 2025-04-16T17:12:08
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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PO_5088694845640682912530987
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| 2025-04-16T21:27:46
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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| 1
| 0
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[
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[
"testset4_35"
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
|
PO_5077586356736892339786067
|
507758635673689233978606759251220925692149661057784532904758751003784112606916250220712454803978226824520242272987386720025794927173953869572560536317794
| 2025-04-16T16:09:45
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -508.30289
|
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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DS_bnnyjpaqb09i_0
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_5097712341044663235205569
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| 2025-04-16T19:03:57
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -384.757466
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_5067844181772223196565331
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| 2025-04-16T18:24:27
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -380.355244
|
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1077935511523814556075325
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| 2025-04-16T20:25:58
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -327.22034
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
|
PO_1078932911367242555249854
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| 2025-04-16T16:56:18
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -334.829458
|
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1029954865870022705964306
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| 2025-04-16T15:45:08
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_5093333529790091018177305
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| 2025-04-16T15:45:08
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -344.213422
|
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_5130033573947215797236090
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| 2025-04-16T18:08:07
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -394.473573
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_5128332689646832332446287
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| 2025-04-17T18:37:27
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -414.091787
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_1029714986798997770448767
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| 2025-04-16T15:44:22
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -295.869931
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_5114221287799329820133433
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| 2025-04-16T19:02:01
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -425.446882
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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PO_5120565843799796187389534
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_5125747887460094107256834
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| 2025-04-16T18:21:55
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -387.061515
|
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1078869861504865411502268
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| 2025-04-16T18:34:55
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
| -346.421752
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_1079759595029942320572853
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| 2025-04-16T21:56:50
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -351.337572
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_1030329403442709794920277
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| 2025-04-16T17:13:46
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -434.400094
|
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| 2025-04-16T20:10:41
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_5135046082856491321216385
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| 2025-04-16T21:37:22
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -394.156433
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DS_bnnyjpaqb09i_0
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_5146385888334891731801554
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| 2025-04-16T15:23:10
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -354.719359
|
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1080796877577900066830883
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| 2025-04-16T18:05:53
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -479.348926
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data/MD/5202/MD_1086845055867124744315202.json
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| 2025-04-16T17:18:55
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_1080647397846421297623788
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| 2025-04-16T15:42:55
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -345.146958
|
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data/MD/5914/MD_6643939057733462811145914.json
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_1080785378300055180642235
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| 2025-04-16T21:56:50
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -443.277224
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_5148187345264126144939791
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| 2025-04-16T20:04:30
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -339.439938
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PO_5148983154159404156972975
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| 2025-04-16T15:45:10
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_1082539797380633039666049
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| 2025-04-17T18:37:27
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -357.172001
|
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PO_1083045661884071113621072
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| 2025-04-16T16:04:40
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1081820485625306319416092
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| 2025-04-16T16:26:36
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -280.527719
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
|
PO_1081757176951916854614428
|
10817571769519168546144285538150696592593313780897459126120446634833439947537152963584829098528881676698884508235759664912591632883503673604697903882721672
| 2025-04-16T17:08:59
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -399.878874
|
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[] | null | null | null | null | null | null | 0.151697
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data/MD/5914/MD_6643939057733462811145914.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_1031379206594231390807856
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| 2025-04-16T16:46:49
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -346.47068
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_5161261895751548155414687
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| 2025-04-16T20:04:32
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -401.526558
|
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_1083244761141551980851650
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| 2025-04-16T17:43:54
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -320.126555
|
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data/MD/5202/MD_1086845055867124744315202.json
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_1032223375190634509593625
|
10322233751906345095936259963543607407424539681448826248587438154917132069646441279083181359779946533246809063467064997729075405422598450523196436737485083
| 2025-04-16T16:26:57
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -302.424941
|
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[] | null | null | null | null | null | null | 0.702295
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_5195847263200116637316492
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| 2025-04-16T16:23:19
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -414.736829
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_5200160093690827477425933
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| 2025-04-16T18:34:37
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -291.471435
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data/MD/5914/MD_6643939057733462811145914.json
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| 2025-04-16T20:30:11
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_5221282978854942305863327
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| 2025-04-16T18:21:17
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
| -306.501625
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data/MD/5914/MD_6643939057733462811145914.json
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
|
PO_1032412505826524275375791
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10324125058265242753757917985760388626787121436182779097430545373032778279805618244966873185664100672232389620656766299318416821864602150395069475174087717
| 2025-04-16T20:12:06
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -355.181176
|
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| 2025-04-16T16:51:12
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_5200527664585486870220709
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| 2025-04-16T16:05:15
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -350.003952
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_1084736654273540264945737
|
10847366542735402649457374734157758262442488130815627961822470665824075487864927789697392303532054901807157882260590485107873533133044730029570772704785213
| 2025-04-16T21:22:14
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -258.969843
|
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data/MD/5914/MD_6643939057733462811145914.json
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
|
PO_1033154491037517867083522
|
10331544910375178670835221218498937997203687108742989162047934178954138785607413063758676436414522119412964480931225721841012747762331993422513405947793272
| 2025-04-16T20:36:03
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -348.454692
|
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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PO_5224656598615628049676698
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| 2025-04-16T21:13:01
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -393.228246
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_5221076588210497011892170
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| 2025-04-16T20:26:29
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -443.159375
|
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1086145910578538241300271
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| 2025-04-16T21:56:50
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -386.731797
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_1086770134127906299685647
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| 2025-04-16T21:57:13
|
DS_bnnyjpaqb09i_0
| 2
|
Quantum ESPRESSO
|
DFT-PBE
| -310.053714
|
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_1086946429335233662627435
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10869464293352336626274352966970583987525681906824148455133154250549306997409393841372220815095345247015721976613857195315085309178055783242574799356533933
| 2025-04-17T17:35:57
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -376.586929
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_1086513486473842152689534
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| 2025-04-16T16:28:27
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -460.944688
|
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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| 2025-04-16T16:46:49
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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