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_3193887721636858881209437
|
3193887721636858881209437984521619306099790097953866779894053401262366652255872911529195547196981845237260548451322225614933426291766181114951834937244350
| 2025-04-16T16:50:24
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -363.362316
|
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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_3215833908179911473297058
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| 2025-04-16T20:24:25
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -401.701455
|
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| 2025-04-16T18:03:25
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
| -410.106062
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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_3226152572668071183565067
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| 2025-04-16T15:44:14
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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DS_bnnyjpaqb09i_0
| 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_3205786341080497318342321
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| 2025-04-16T17:07:04
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -443.81195
|
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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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PO_3224382804796690161129744
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| 2025-04-16T16:07:26
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -467.13341
|
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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_3229137934600198724052534
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| 2025-04-16T15:14:08
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -367.418294
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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_3232666839269314296854202
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| 2025-04-16T18:55:10
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -307.768602
|
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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_3238477397857570776186901
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| 2025-04-16T22:03:29
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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_3242715034670457510905529
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| 2025-04-16T17:48:31
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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_3242664709635838379089662
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| 2025-04-16T21:09:01
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -322.202513
|
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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_3245370337777627464726411
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| 2025-04-16T17:13:54
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -379.295437
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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_3243378667479705459832858
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| 2025-04-16T17:07:03
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -406.0673
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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_3234653935804247236692887
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| 2025-04-16T16:06:22
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -338.650598
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
|
PO_3240518357704246428680452
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| 2025-04-16T17:13:47
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -268.20119
|
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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_3249164427083842576783507
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| 2025-04-16T21:37:17
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
| -337.296004
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data/MD/5914/MD_6643939057733462811145914.json
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PO_3252955166478598218073810
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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_3570214332078467032135229
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| 2025-04-16T16:24:43
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -215.035625
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PO_3573775599462267414381737
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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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[
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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_3571913438117180973962357
|
3571913438117180973962357696068647493239925842217274165133845786422111678642070487790307873007015323695225951432456537719345003232387581599559301037132413
| 2025-04-16T18:33:20
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -399.9206
|
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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_3571330206958529191566224
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| 2025-04-16T18:56:42
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -349.199846
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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_3578007289529355788489426
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| 2025-04-16T16:42:47
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
| -266.853988
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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_3575606462281081991432014
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| 2025-04-16T18:57:08
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_3264491943434551163380144
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| 2025-04-16T16:05:52
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -363.084293
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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_3266908225240699014455423
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| 2025-04-17T18:37:27
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -469.13981
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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_3587020681094753343527556
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| 2025-04-16T20:26:39
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -467.166263
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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_3589322498761702622275064
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| 2025-04-16T18:28:20
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -360.642894
|
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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_3594355734813489689775907
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| 2025-04-16T15:43:52
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
| -414.242179
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
|
PO_3595599538143833386990016
|
3595599538143833386990016113492196120316468956493255477232706248109616765626460746567889318745310431120475396846750045842536340698862846407738495670409237
| 2025-04-16T18:32:26
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -348.922102
|
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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_3593836234867095370993772
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3593836234867095370993772222968181801714539089146029391263628058158259256097563460953867550568957909846466708178276235862762313106291321672025021356062452
| 2025-04-16T20:28:56
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -398.108892
|
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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_3607778705340307850269354
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| 2025-04-16T19:05:49
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -371.47093
|
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_3616684974265665218056955
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| 2025-04-17T18:26:41
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -307.167659
|
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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_3624103317892171979496813
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3624103317892171979496813691330154539256071709126125220196468949357596991637827685783751086972885980590692777884790909629158687638886289124099262176003837
| 2025-04-16T15:44:34
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
| -351.910237
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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_3638253590703587075142518
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| 2025-04-16T17:08:59
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
| -403.889008
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| 1
| 0
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[
0,
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[
"testset5_212"
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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_3640973276469085120907372
|
3640973276469085120907372116504872691182168765665127985651580528883447562659353443342500335152664779399537870463026381498434817489629108520471372255884554
| 2025-04-16T19:57:28
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -491.703667
|
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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_3656216685887709331165609
|
3656216685887709331165609340967912740705758825513655774923892013414127758872499164647813337387407403179231600767817565656172607184829129760808108747683202
| 2025-04-16T17:24:18
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -485.314174
|
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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_3626416904188420374652111
|
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| 2025-04-16T21:23:51
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -444.741999
|
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CO_5730222054386978329770812
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|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -332.681024
|
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[] | null | null | null | null | null | null | 0.046615
| 0.017927
| null |
CO_4130078162737525037636065
|
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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_3633728399833043315133103
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| 2025-04-16T21:44:51
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -364.695508
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data/MD/5914/MD_6643939057733462811145914.json
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PO_3671224812144291820571897
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| 2025-04-16T20:51:28
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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_3681745503602808479517079
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| 2025-04-16T20:21:55
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -286.730496
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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_3657247306486082790996345
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| 2025-04-16T15:43:53
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DS_bnnyjpaqb09i_0
| 3
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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_3664646494314675456816004
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| 2025-04-16T15:14:02
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -351.4963
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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_3666780255576106501530386
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3666780255576106501530386839144367963157952685428645849128160954631204419072424239233405757116339992501212413695651979565772294116537860669031203905747127
| 2025-04-16T16:29:11
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -376.331727
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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_3682400246263117854783498
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| 2025-04-16T17:11:24
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -285.900343
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CO_1628779026709383541568916
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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_3685333362196217113260672
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| 2025-04-16T18:25:21
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -370.882241
|
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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_3706426273988728735980742
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| 2025-04-16T17:32:32
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -426.467844
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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_3714585753473779725577391
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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_3712040076191644801684723
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| 2025-04-16T21:38:17
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -386.424558
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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_3709676068794657356752210
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| 2025-04-16T16:50:24
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -275.465496
|
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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_3710989425739623604605844
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| 2025-04-16T20:17:40
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -274.903111
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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_3722358321651056186847529
|
3722358321651056186847529044434539524345778397347448652820206978450694591077406864270078484213584564878422561753137365521112161844907316485727121078399467
| 2025-04-16T20:44:11
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -330.18496
|
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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_3733632442641558963415490
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| 2025-04-16T20:46:05
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -231.920572
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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_3739058003241231826265829
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| 2025-04-16T20:53:47
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -310.270427
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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_3738974879911719087959948
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| 2025-04-16T21:27:46
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -302.697373
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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_3736681160882529554530091
|
373668116088252955453009186063001615504272926500554163071560762840276258079360273422504154040352741066079662671265506109412782748660272516739397925308492
| 2025-04-16T21:22:14
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -296.917392
|
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[] | null | null | null | null | null | null | 0.118889
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CO_1160856783456148539920821
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data/MD/5914/MD_6643939057733462811145914.json
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PO_3742944506610346564846453
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_3748407367373088825950062
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| 2025-04-16T18:26:59
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -365.477605
|
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data/MD/5202/MD_1086845055867124744315202.json
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
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data/MD/5202/MD_1086845055867124744315202.json
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{"input": {"kpoints": "3x3x3"}, "hash": "6643939057733462811145914405395890628028266156972818050701550021368872136636671133015855377434037458505168737175762776701855531341958525963369589997719194", "id": "MD_6643939057733462811145914"}
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PO_3757136883730748123577809
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| 2025-04-16T21:29:37
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -258.677097
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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_3766810505163182337371249
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| 2025-04-16T20:58:52
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DS_bnnyjpaqb09i_0
| 2
|
Quantum ESPRESSO
|
DFT-PBE
| -421.966967
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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_3271347222519763734513126
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| 2025-04-16T15:42:26
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -340.183987
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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 | 0.025585
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CO_7068093345482100410556927
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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_3278530760946070357486665
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| 2025-04-16T21:13:01
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
| -267.284075
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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_3300927314907003323656732
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| 2025-04-16T15:43:44
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
| -304.454062
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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_3303042110531100112210007
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3303042110531100112210007093107888938545819779931049980101066180141596970046696801221768091410340312881341665743332178124688977240710351267913064069730965
| 2025-04-16T21:37:17
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -306.231956
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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_3290818257746589384616704
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| 2025-04-16T17:31:20
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -427.754413
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PO_3292063025733346248435274
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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_3308199473271935531061510
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| 2025-04-16T18:54:22
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -338.333965
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data/MD/5914/MD_6643939057733462811145914.json
|
data/MD/5202/MD_1086845055867124744315202.json
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PO_3307406111268593109475532
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| 2025-04-16T21:52:07
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -245.749565
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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_3311709365000175046380916
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| 2025-04-16T20:44:11
|
DS_bnnyjpaqb09i_0
| 3
|
Quantum ESPRESSO
|
DFT-PBE
| -407.758233
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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_3347883339606202026135046
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3347883339606202026135046726602271860699691271218449316385286921635681193428086075593445419593885582841832513104437684387729449733153913004677382184214032
| 2025-04-16T17:13:46
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -363.549428
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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_3352738597040424214075804
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| 2025-04-16T18:44:03
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -289.719163
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[] | null | null | null | null | null | null | 0.235432
| 0.10329
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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"}
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PO_3334447641538790011802971
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| 2025-04-16T18:12:40
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -376.297976
|
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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_3324707840766092264639318
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| 2025-04-16T17:48:31
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -506.423193
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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_3324792695455086364945580
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| 2025-04-16T17:41:23
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -321.090684
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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_3326359487398401255942910
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| 2025-04-16T21:56:50
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -357.63132
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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_3339375857270993325724063
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| 2025-04-16T20:58:52
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -316.786695
|
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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_3345780052755678629052909
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| 2025-04-16T21:14:40
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -371.106602
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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_3379879236605507208445451
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| 2025-04-16T18:11:21
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -478.370437
|
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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_3380175948603029579408826
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| 2025-04-17T18:16:17
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -379.711719
|
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| 2025-04-17T18:16:17
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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_3363492706625265237418943
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336349270662526523741894380677702116053834759723542424222103417588234470173721798991288703246378688883169032515848814762067492115961097413566346890871344
| 2025-04-16T21:22:14
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -302.566829
|
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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_3385470800809887696303596
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| 2025-04-16T21:30:02
|
DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -400.986959
|
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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_3412019369306192580648455
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3412019369306192580648455267589699706076410848345277127183591064217747910517524505378221036546225568740321741609879338058903822760014485066015091056742751
| 2025-04-16T17:45:01
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DS_bnnyjpaqb09i_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -212.072705
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PO_3416128620036709880003257
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3416128620036709880003257954334078162610044155295377876186257450190800432095101327931559928751239094557664062176294569181453881261638520834550712778209229
| 2025-04-16T17:39:39
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DS_bnnyjpaqb09i_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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DS_bnnyjpaqb09i_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/5914/MD_6643939057733462811145914.json
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PO_3404246054126862636034215
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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_3424147453961995365041907
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| 2025-04-16T16:51:35
|
DS_bnnyjpaqb09i_0
| 2
|
Quantum ESPRESSO
|
DFT-PBE
| -363.190752
|
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PO_3428417258408964449280506
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| 2025-04-16T16:07:30
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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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