property_id
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timestamp[us] | dataset_id
string | multiplicity
int32 | software
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string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
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string | formation_energy
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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_1000321241106148061411347
|
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| 2025-04-16T21:22:14
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -236.408768
|
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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_1000431128875297093288026
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| 2025-04-17T17:56:16
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -434.648566
|
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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_1000527265003869298016524
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| 2025-04-16T20:47:45
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -302.895445
|
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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| 2025-04-16T18:26:59
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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_1001293655273200581355012
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| 2025-04-16T21:44:51
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -314.441865
|
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data/MD/5914/MD_6643939057733462811145914.json
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PO_1001382103381817720745468
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| 2025-04-16T20:11:48
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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_1001874830210028109771042
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| 2025-04-16T16:43:28
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -278.003361
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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_1002244302727853358705008
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| 2025-04-16T16:46:28
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -313.760499
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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_1002230599819039596928360
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| 2025-04-16T21:13:01
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -388.744876
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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_1002270162535910409883479
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| 2025-04-16T18:22:48
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -394.641084
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| 2025-04-16T19:57:22
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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 |
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_4917876102953298126692420
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| 2025-04-16T21:29:37
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -381.436573
|
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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_4919638423713920035916991
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| 2025-04-16T21:28:46
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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_4919316737247933758756274
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| 2025-04-16T21:14:40
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -387.468238
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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_4918643097807579132558915
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| 2025-04-16T15:14:02
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -307.468565
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PO_4918621616939304241935044
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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_4928692186217137359850466
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| 2025-04-16T17:07:20
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -398.784899
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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_1002971226939050390913536
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| 2025-04-16T15:23:08
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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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PO_4937279766902916527777509
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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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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_4939782745031695160945814
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| 2025-04-16T21:52:07
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -426.606975
|
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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_1006189110613357572474600
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| 2025-04-16T20:11:48
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -318.823276
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
|
PO_1006582219038814662063453
|
10065822190388146620634534123129701364910848469703168423066746039261634645680814576024210304283095478721807656300757134261156347581802140730553763376612743
| 2025-04-16T17:32:46
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -401.224721
|
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[] | null | null | null | null | null | null | 0.094758
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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_1003330910203262018047985
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| 2025-04-16T21:23:51
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -451.367379
|
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_1003428397206401999687103
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| 2025-04-16T18:36:02
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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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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_4961895129623841165212282
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4961895129623841165212282868149295587374206030570787081917942507229580170168012382090582164472410194949488313773012185779519731115499376657150238556565075
| 2025-04-16T16:34:13
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
| -371.32101
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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_4961767419402802566290612
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| 2025-04-16T21:57:13
|
DS_bnnyjpaqb09i_0
| 2
|
Quantum ESPRESSO
|
DFT-PBE
| -326.573068
|
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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_4971618829417767932014449
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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_1005012017689187839127246
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| 2025-04-16T20:26:41
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
| -212.757721
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
|
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_1005179268955451179084692
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| 2025-04-16T16:49:41
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -291.460786
|
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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_1005299615908602920635582
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| 2025-04-16T21:13:01
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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_1005524141500441745195284
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| 2025-04-16T17:54:59
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -289.672893
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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_1005604701715648283217350
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| 2025-04-16T21:29:37
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
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DS_bnnyjpaqb09i_0
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_1004872072744720515080540
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| 2025-04-16T17:24:18
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -354.731813
|
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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_4969709683639435968604508
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| 2025-04-16T18:13:40
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -449.078923
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
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PO_4968170329772033698595892
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| 2025-04-16T22:03:29
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -267.627396
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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_1007694211635886946329490
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| 2025-04-16T21:14:40
|
DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -272.652401
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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_1007896918588818192113382
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| 2025-04-16T21:21:56
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -349.08995
|
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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_1008135000670389369364664
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10081350006703893693646641080512147904302719002782110136691745524724795143514181710064306814982942888362309971819431811311813988768246481600189807494403997
| 2025-04-16T20:16:51
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -321.443423
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| 2025-04-16T15:43:39
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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_1006788970415731610403034
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| 2025-04-16T16:20:59
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -434.287453
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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_1007204299544658861380183
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| 2025-04-17T18:16:17
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -282.842908
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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_4990457231269427241429652
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| 2025-04-16T17:15:37
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -381.983848
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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_4440721551570383207321259
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| 2025-04-16T18:41:17
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -373.431708
|
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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_4976673714590103582982628
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| 2025-04-16T18:21:33
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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_1008374455829213791784946
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| 2025-04-16T21:43:25
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -376.217658
|
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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_4994934727648694363852309
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| 2025-04-16T18:44:30
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -344.36403
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| 2025-04-16T16:06:23
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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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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_1010572419038503864379093
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| 2025-04-17T18:37:27
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -398.465892
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data/MD/5914/MD_6643939057733462811145914.json
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PO_4443286190801585902038762
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| 2025-04-16T21:09:01
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DS_bnnyjpaqb09i_0
| 2
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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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PO_1011866735167067108684812
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| 2025-04-16T16:51:12
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_1011829106820653043824701
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| 2025-04-16T15:44:05
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -359.820892
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
|
PO_1012743525381469625911717
|
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| 2025-04-16T17:49:42
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -395.303938
|
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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_4462210145065774476497502
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| 2025-04-17T18:37:27
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -373.557922
|
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data/MD/5914/MD_6643939057733462811145914.json
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PO_4468910312687647130613330
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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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PO_1014369550248643228666877
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| 2025-04-16T17:11:09
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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| 2025-04-16T21:43:16
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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_1050236434720105378531293
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| 2025-04-16T18:08:08
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
| -376.860032
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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_1050275549757070540580140
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| 2025-04-16T20:10:06
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -395.226083
|
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
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PO_1050442549351510153193939
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| 2025-04-16T20:29:44
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -400.790543
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data/MD/5914/MD_6643939057733462811145914.json
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PO_4482834972566034312265275
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| 2025-04-16T21:21:56
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -272.022363
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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_4487897592558820995497787
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| 2025-04-16T15:43:22
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -259.482563
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"testset5_323"
] | null |
data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
|
PO_4493989553846903273596751
|
4493989553846903273596751038139559546432757736614063486975437961753424385922839877653373779296704305777304943899437772858925724903159517125712464111408720
| 2025-04-16T16:08:27
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -417.21911
|
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[] | null | null | null | null | null | null | 0.117562
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CO_9188498373808568984573756
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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_4493620674180473939476374
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| 2025-04-16T17:47:45
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -503.942345
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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_4497407670918888844276461
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| 2025-04-16T18:52:57
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -319.69503
|
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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_1051733882352952980745070
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| 2025-04-16T17:39:39
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
| -283.347566
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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_4504159869073999830629214
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| 2025-04-16T18:12:11
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -423.593863
|
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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_4528790689992930726554755
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| 2025-04-16T16:10:20
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -387.030958
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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_1053573067725953695758750
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| 2025-04-16T16:05:52
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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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PO_1053880606912802876214593
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| 2025-04-16T18:49:16
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -431.639893
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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_1053610017954947566795393
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| 2025-04-16T20:29:09
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -410.636343
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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_1053184755531934619927415
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| 2025-04-16T21:28:46
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -409.73639
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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_1015590123308288293903724
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| 2025-04-16T17:11:24
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -412.731779
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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| 2025-04-17T18:06:06
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -378.500953
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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_1053254335239609024888661
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| 2025-04-16T17:44:15
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -362.522058
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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| 2025-04-16T18:31:06
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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_1052530467651948160394280
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| 2025-04-16T21:28:46
|
DS_bnnyjpaqb09i_0
| 2
|
Quantum ESPRESSO
|
DFT-PBE
| -277.641296
|
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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_1052181597104976291793629
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10521815971049762917936294677703386679052387299154470965281642631629347820622408139098712369299392946947511972423629069019698409343179366898739282165027869
| 2025-04-16T16:23:41
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -275.427988
|
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PO_4556055631001421320329367
|
4556055631001421320329367815181575563031584670212517805262283336250672155653204886554574820011301665900779144028927678229801717309636953202155459454793659
| 2025-04-16T21:37:17
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -324.821044
|
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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_4556864000591717314410575
|
4556864000591717314410575622450764874445517125107852497136174708451159346478592527944219709676371123865942191047281496293044564061995456234559230368180089
| 2025-04-16T21:30:02
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -293.979911
|
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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_4562198426383863021076874
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4562198426383863021076874400377521092076176681870897925039880820213668680604038124250840981526860646119954662857393422045291543621591154489827159546639744
| 2025-04-16T16:57:01
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -250.47898
|
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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_4535531511126781283525154
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4535531511126781283525154600495218426390453904261341982057528278803153119030687880043770839414470920340421339511321353839399363925679004993894950418389018
| 2025-04-16T17:47:41
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
| -337.063607
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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_4544046750538225068101079
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| 2025-04-17T18:26:41
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -387.36885
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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_4582985517855318435490317
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4582985517855318435490317224672136993806300961661531266621037264174979064805289863123648493126735520539595252451646811180485051153039705188420455913935308
| 2025-04-16T21:52:07
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -288.144539
|
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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_4583066414060216981355837
|
4583066414060216981355837635688353049310778245774851582523618947081814336973474898796212385278022600097614507897398732248762793427396869323205049252736706
| 2025-04-16T21:57:13
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -305.039054
|
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[] | null | null | null | null | null | null | 0.070386
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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_4586005844009636469650237
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| 2025-04-16T17:19:41
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -346.647372
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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_1055685924738305861012038
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| 2025-04-16T18:32:22
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -293.809391
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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_1054974453931383539430642
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| 2025-04-16T16:47:36
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -253.108857
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data/MD/5914/MD_6643939057733462811145914.json
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PO_1054965413883859686898054
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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_4597889448045400228263593
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| 2025-04-16T21:52:07
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -419.052485
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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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