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_4261274322806294191084707
|
4261274322806294191084707990689454995287884204323099524019389319324521636805701205850986633243084565372204990621819152382180717907493637334212542176067270
| 2025-04-16T17:58:31
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -288.960188
|
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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_4265285465983674089412375
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| 2025-04-16T17:10:46
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -442.39472
|
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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_4274722364566277695014557
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| 2025-04-16T20:38:42
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -380.651888
|
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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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PO_4304211538148583044558213
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| 2025-04-16T21:12:41
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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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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_4313354937782101387040344
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| 2025-04-16T20:58:52
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -438.996322
|
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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_4291263109418822836227512
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| 2025-04-16T17:31:19
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -335.62091
|
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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_4290116824527937549381454
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| 2025-04-16T16:07:32
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
| -373.936411
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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_4297603298849021164148404
|
4297603298849021164148404932975245805464369159031676408681145670442455997865217337617585518744256369666441833419050423776017969877546429461224487446916683
| 2025-04-16T21:38:17
|
DS_bnnyjpaqb09i_0
| 2
|
Quantum ESPRESSO
|
DFT-PBE
| -478.626958
|
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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_4300158862274394659046754
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| 2025-04-16T20:35:09
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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PO_4292511961023101821479706
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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_4323282048787746134530535
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| 2025-04-16T19:05:33
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -425.359506
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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_4329965661569778348379138
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| 2025-04-16T18:35:01
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -452.589456
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PO_4336648070048226626485952
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| 2025-04-16T17:38:30
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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
|
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_4354808778749823217133435
|
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| 2025-04-16T16:04:01
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -297.023974
|
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[] | null | null | null | null | null | null | 0.085394
| 0.029156
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CO_5129103817282295962367463
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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_4347966223623286505559436
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| 2025-04-16T18:31:36
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
| -325.387335
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PO_4367436415514285525833154
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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_4364396678071767128136525
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| 2025-04-16T21:29:37
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
| -375.225
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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_4368023814250635475994779
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| 2025-04-16T16:31:50
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -329.681592
|
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Al121
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A
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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_4360507668835896455722666
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| 2025-04-16T20:34:36
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -231.466194
|
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PO_4358837960640401187458123
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| 2025-04-16T20:04:52
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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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data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_4366103871778691966487340
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| 2025-04-16T16:00:34
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -425.459014
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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_4379526833944356634348367
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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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data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_4385216927573384335063090
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| 2025-04-16T19:57:28
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -395.31727
|
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PO_4392244550640507767790386
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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_4396986174935162366248636
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| 2025-04-16T21:51:46
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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[] | null | null | null | null | null | null | 0.056111
| 0.021809
| null |
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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_4397562366218847251513295
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| 2025-04-16T20:56:28
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -412.83619
|
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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_4394465830247806007688108
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| 2025-04-16T17:29:28
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -216.435172
|
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PO_4408031419661495437164589
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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_4410850067043206402879117
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| 2025-04-16T16:07:22
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -428.695854
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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_4414329633446661318302591
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| 2025-04-16T16:25:26
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -288.477481
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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_4414381665585938770603299
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| 2025-04-16T17:12:08
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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
|
data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_4418571860377523779843943
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| 2025-04-16T16:26:45
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
| -266.41826
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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_4423517298905716513186725
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| 2025-04-16T19:57:30
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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_4426123848667328638366775
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| 2025-04-16T19:57:50
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -287.297232
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data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
|
PO_4428281309592934503800581
|
4428281309592934503800581245814153453211356872235267801749801294572251174256255113548094909984071121309428431963578115950713884741954063681630404318029127
| 2025-04-16T21:37:17
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -490.769153
|
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
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PO_4428865409680565029613305
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| 2025-04-16T21:43:16
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -256.299244
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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_4425641519869079867469409
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| 2025-04-17T18:06:06
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -428.570685
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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_4425796647515990021540674
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| 2025-04-16T20:59:49
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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
|
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_4432774635582693215577458
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| 2025-04-16T16:22:41
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -351.95951
|
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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_4800094470430429811712177
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4800094470430429811712177197257500087003965464916966864451253749994492007451711769208511496980042081476283751569787097203099115848267011030738119556139089
| 2025-04-16T21:26:02
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
| -473.7811
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[
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
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PO_4815071273880599097462966
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| 2025-04-16T21:57:13
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -392.470253
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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_4816660509018358188802305
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| 2025-04-16T22:04:30
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -161.165726
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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_4808399109797945329841614
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| 2025-04-16T19:57:28
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -374.24907
|
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[
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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_4811211578862116320674658
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481121157886211632067465803020859957278607412504863020146254875846260802209438948415998533826258000797443113363568411760499719220102234745330920528322154
| 2025-04-16T15:23:08
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -409.373467
|
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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_4828913825828204140440173
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| 2025-04-16T15:18:43
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -339.266604
|
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| 1
| 0
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[
0,
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[
"testset3_179"
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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_4834316715128346945665289
|
4834316715128346945665289370619387913485819370020458885813817080258213528681211371427267160819731079134855696462194431237935057173209490987965547405774670
| 2025-04-16T17:24:18
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -450.353135
|
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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_4834376617637862821863128
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| 2025-04-16T17:41:29
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
| -310.928931
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data/MD/5914/MD_6643939057733462811145914.json
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PO_4835474993187574669687359
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| 2025-04-16T18:14:52
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DS_bnnyjpaqb09i_0
| 1
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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_4842090341926117972506615
|
4842090341926117972506615109599528185403478060162819350111985270402741034347966694235626996031643906031724414761465375570751370854061443067677705418913975
| 2025-04-16T21:09:01
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -348.30519
|
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
|
PO_4850375537923024624700551
|
4850375537923024624700551022392763350409457788672279299459546431659520687574995695082058792156551540821606522559281909040122610512834408476591932498276970
| 2025-04-16T18:46:05
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -307.488767
|
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[] | null | null | null | null | null | null | 0.129686
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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_4868699464225129459482187
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| 2025-04-16T17:08:48
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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_4868961251236069276029752
|
4868961251236069276029752096694009442828832017938238871120953053611797712260167174838094319859291101385496542878888888223684739166613379559449128994891007
| 2025-04-16T21:30:02
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -251.605563
|
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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_4857269166443218865654162
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| 2025-04-16T17:04:26
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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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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_4861224637929427651920110
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4861224637929427651920110412079169266831156035177504574194286129970786250707664706463758311172235869284035133155366390494048224871445712887978996969298
| 2025-04-16T22:04:30
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -381.43051
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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_4860937759786630864334660
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| 2025-04-16T21:37:17
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -405.722224
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data/MD/5914/MD_6643939057733462811145914.json
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PO_4862718092539019370250245
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| 2025-04-16T16:31:58
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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_4882188235315585046022261
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4882188235315585046022261828903347209219071962908542827846243218910290230941502368524496127865848915633055339717125617034704390855608015074483489603650423
| 2025-04-16T17:12:12
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -294.734658
|
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[
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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_4877393546467645832267083
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| 2025-04-16T20:40:51
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -400.990342
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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_4884029223868219388286150
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| 2025-04-16T20:03:53
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -321.34345
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PO_4888664767498636577475202
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| 2025-04-16T18:09:14
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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PO_4905730730886148198382998
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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PO_4899667351936105149719742
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
|
PO_4900512953173422250475505
|
490051295317342225047550538671898048449298130662741482123645730052548224861941476297405042511637053723144868726389577724392050780363723870087410047008346
| 2025-04-16T20:48:50
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -376.218817
|
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[] | null | null | null | null | null | null | 0.091402
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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_4911715295625211840658222
|
4911715295625211840658222567714413713839056876116809374049513071547455822017131268413978856782644094648113880592217196310222249822678248720307693118056191
| 2025-04-16T17:18:25
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -425.311786
|
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| 2025-04-17T18:26:41
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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
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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_4892246035482544965507716
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| 2025-04-16T17:16:57
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -441.846642
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