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_1034373055999828473106892
|
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| 2025-04-16T19:57:31
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -392.973872
|
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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_5229641498305863387254492
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| 2025-04-16T18:26:36
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -320.062443
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
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PO_5245881338643857680720096
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| 2025-04-17T18:26:41
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -375.502467
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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_5251083100933840444010460
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525108310093384044401046097769079788290612114561808022215271294549246122045240545230346781592513365877725833715861693404489699015144971089782751813341612
| 2025-04-16T18:01:36
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -373.918267
|
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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_5258250486774091290698632
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| 2025-04-16T18:04:50
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -440.070123
|
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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"}
|
PO_1089692163590672069718779
|
10896921635906720697187790602683972636795343191776604629692285111763214638375475372715177404240677307515041274875913672644766020985889745176377163498884514
| 2025-04-16T20:51:24
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -280.745305
|
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[] | null | null | null | null | null | null | 0.479724
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CO_8392849930166551124803312
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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_1034767313118673310774082
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| 2025-04-16T21:09:01
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -416.926068
|
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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_1089034235198813338064191
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| 2025-04-16T17:48:31
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -292.466064
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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_1035074009667760018618212
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| 2025-04-17T17:56:16
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -427.073962
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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_1089396797636679598995011
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| 2025-04-16T21:28:46
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -401.459385
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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_1089854143793613049907319
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| 2025-04-16T16:04:57
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
| -336.031391
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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_1089524857776426451491467
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| 2025-04-16T16:08:23
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -383.812714
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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| 2025-04-16T16:47:36
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
| -375.694185
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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_1088238327574804019526371
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| 2025-04-16T18:54:58
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
| -239.54393
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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_1088342995140401124371150
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| 2025-04-16T21:13:40
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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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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_5272113304795245673379723
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| 2025-04-16T18:09:42
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -387.200233
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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_5281597013793637161551250
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5281597013793637161551250305641893935552072941395590828147025003860987337594670429253821025296481208531134568057041967394062956813377258896207266592700584
| 2025-04-16T21:22:14
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -343.361275
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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_5270048999609483190680114
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| 2025-04-16T20:24:05
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -442.450769
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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_5287269739757422781197888
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| 2025-04-16T16:55:27
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -302.551661
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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_1036144171628459049223442
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| 2025-04-16T15:45:08
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -371.187836
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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_1091128734624497962317930
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| 2025-04-16T18:42:23
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -437.871605
|
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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_1092225004841561441466305
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| 2025-04-16T17:54:28
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -456.717344
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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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PO_1036608528123327985299508
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| 2025-04-16T21:43:16
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
| -242.708868
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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_1091203798053993483249584
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10912037980539934832495845544318732395141827025454093841585910328845079656504167275521398643034833625015066770939607818620286510442741332845883262584294407
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
| -457.119696
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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_1091678746100298088614642
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| 2025-04-17T17:56:16
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -392.00896
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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[
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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_1091664391172799533969768
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10916643911727995339697682877450374330918131950620614362999482653309823867583011567975824226438058216359916059270958785264941963731853742929552569159683695
| 2025-04-16T17:47:41
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -320.604418
|
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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_1091516257405884536587386
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10915162574058845365873862483941935022316406920836095483611869804545977355924076549968448369526337934542767973920780691830657628361775206404674104005420633
| 2025-04-16T15:42:26
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -300.12886
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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_1036320437159703320360063
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| 2025-04-16T19:57:28
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -419.335905
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1035500598171025611826333
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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_1035594413856820124302238
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| 2025-04-16T18:10:42
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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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PO_5321213851245027865392134
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| 2025-04-16T21:13:01
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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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| 2025-04-16T17:54:01
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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_5328333429104637513857407
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532833342910463751385740704380790287262069532784587008107207208958774918345287415484835123203927541497185226029172635792383528897045446556072642171504658
| 2025-04-16T17:39:34
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -487.680705
|
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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_5309541469223905362752524
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| 2025-04-16T20:03:40
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -406.751801
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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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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_5308701379384416944614955
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| 2025-04-16T18:41:17
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -439.278767
|
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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_1036726945938651874829682
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| 2025-04-16T17:10:46
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -266.72749
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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_1036591431200050457216825
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| 2025-04-16T20:48:50
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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[
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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_1036863398770477162117991
|
10368633987704771621179917021419632373388057899864264264311270194922017048728936843289675623044921205129044841001457927250232306592043146032501364299928195
| 2025-04-16T21:51:00
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -430.396981
|
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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_1092640936615150128586237
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| 2025-04-16T20:58:52
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -427.039528
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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_1092563260405859662450901
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| 2025-04-16T16:08:14
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -292.345893
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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_5341844901018713742969338
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| 2025-04-16T21:09:01
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -420.040334
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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_5340729203851055719568813
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| 2025-04-16T21:29:37
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -373.235869
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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_5346100276365954409243898
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| 2025-04-16T16:08:10
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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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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_5331528742242640554683784
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| 2025-04-16T15:42:59
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -346.568936
|
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PO_5332105130796632109289186
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| 2025-04-16T20:34:36
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -269.756594
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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_5339416783197600066643828
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5339416783197600066643828111558487630029521655008947779611409237286448059506207487369129440016048101432543972138881562917430327704940988476263307551030509
| 2025-04-16T21:44:51
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -474.453486
|
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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| 2025-04-16T18:21:55
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -369.660182
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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_5345637269018575907956161
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5345637269018575907956161966144492899146363576586847553903721614628265153173238969760895706576809742366663840947761880765920717484076966579523399951105384
| 2025-04-16T18:52:40
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -484.223993
|
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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_5349094931476992660084105
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| 2025-04-16T17:10:46
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -322.229403
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PO_5357287570783173876853404
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| 2025-04-16T20:34:36
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -220.686083
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| 2025-04-16T16:45:25
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -311.091061
|
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[] | null | null | null | null | null | null | 0.035675
| 0.01457
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CO_5308149223783277929320799
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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_1094516893640083348593412
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| 2025-04-16T20:26:41
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -340.267285
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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_1095943335182761014896528
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| 2025-04-16T18:35:01
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -283.382005
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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_1095749108808151358158672
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| 2025-04-16T18:34:37
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
| -370.953117
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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_1096053746095647576987684
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| 2025-04-16T18:54:02
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -351.217795
|
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
|
PO_1096113443327288036568247
|
10961134433272880365682474476271910096528413781604052492734719118147643287697033145426757218776061199162916833683450301300983086422322232742798288062874699
| 2025-04-16T15:43:59
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -266.898155
|
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[] | null | null | null | null | null | null | 0.064539
| 0.02553
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CO_3966252530688008896652145
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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_1096186495440122133514778
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| 2025-04-16T18:09:14
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -459.109574
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
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PO_1094447803046800581373984
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| 2025-04-16T16:10:12
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -379.693856
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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_1095293451718138208330829
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| 2025-04-16T16:45:20
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -370.486352
|
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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_1095441926163925233776801
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| 2025-04-16T19:02:27
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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_1095433119053098936723036
|
10954331190530989367230360287334901230913737956172419168525481628438222357708862600294468874294583338068367746445606702576201222266779745492247020639840832
| 2025-04-16T21:52:07
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -321.281814
|
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data/MD/5914/MD_6643939057733462811145914.json
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PO_5363777085457809122359965
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| 2025-04-16T21:12:08
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
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| 2025-04-16T20:16:22
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
| -371.712148
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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_5364734066851704622300436
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| 2025-04-16T20:20:36
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -348.612606
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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_5371059996393581655741437
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| 2025-04-16T17:57:37
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -489.51086
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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| 2025-04-16T18:22:11
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -346.18401
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PO_5374117610558979326948433
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| 2025-04-16T15:42:51
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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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| 2025-04-16T18:27:12
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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
|
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_5387055342972956645652340
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| 2025-04-16T18:14:17
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -337.916044
|
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PO_1097946312615780297504865
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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_1039580442225957778617517
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| 2025-04-16T18:31:36
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -359.828589
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
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| 2025-04-16T15:43:17
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -261.543073
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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_1039917518969806893882739
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| 2025-04-16T20:58:52
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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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| 2025-04-16T16:57:14
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
| -413.689465
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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_5421614623165843309795572
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| 2025-04-16T20:33:59
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -415.57912
|
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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_5422355725596286008528672
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| 2025-04-16T15:44:40
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
| -308.81812
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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_1097933342378204309629301
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| 2025-04-16T17:47:31
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -288.919544
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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_1097963284526265895443495
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| 2025-04-16T16:56:02
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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_5410503967880689830594644
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| 2025-04-16T16:43:24
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -343.415556
|
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DS_bnnyjpaqb09i_0
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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"}
|
PO_1096521176952267994867101
|
10965211769522679948671010563674516006668497974813510862144565905897422250253360123542942158544668807767574772945562018157199981729319972637059998104375615
| 2025-04-16T18:43:26
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -430.516299
|
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[] | null | null | null | null | null | null | 0.164607
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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_1097090129623947987768981
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| 2025-04-16T21:30:02
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -383.541062
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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_1039164112718755439688209
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10391641127187554396882090937711261088648702496575905585218128702987102962420945252055710842131507927474555313186199007759872110013363762093849297070810765
| 2025-04-16T16:23:41
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -310.399502
|
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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_1038741774557671409653327
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| 2025-04-16T17:45:08
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -356.869655
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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_5403170387403270965003101
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| 2025-04-16T15:14:08
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -448.390667
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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| 2025-04-16T22:03:29
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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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PO_5392415421971251143253952
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| 2025-04-16T21:12:08
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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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_5392380652916711466525885
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| 2025-04-16T20:11:56
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -409.120918
|
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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_5399783999439471767511476
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| 2025-04-16T21:51:46
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -425.551767
|
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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_5399117845757278124747771
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5399117845757278124747771921529570875005174654295365379703729279356651461021641755226360900492267336339030844286275773790582391115763114915009166408931867
| 2025-04-16T21:14:40
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -423.736304
|
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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