Datasets:
colabfit
/
FitSNAP_Fe_NPJ_2021

Dataset card Data Studio Files
xet
Community
property_id
string
property_hash
string
last_modified
timestamp[us]
dataset_id
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multiplicity
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software
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energy
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atomic_forces
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cauchy_stress
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configuration_hash
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structure_hash
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cell
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chemical_formula_hill
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elements
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atomic_numbers
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nelements
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names
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2025-04-16T18:08:08
DS_ej5u0tuycoph_0
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2025-04-16T21:43:16
DS_ej5u0tuycoph_0
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2025-04-16T17:36:02
DS_ej5u0tuycoph_0
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2025-04-16T18:07:18
DS_ej5u0tuycoph_0
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2025-04-16T19:57:50
DS_ej5u0tuycoph_0
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2025-04-16T21:13:40
DS_ej5u0tuycoph_0
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2025-04-16T16:31:50
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-1,051.010604
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2025-04-16T16:08:40
DS_ej5u0tuycoph_0
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2025-04-16T20:28:56
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-14.677812
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data/MD/3914/MD_3330472422012083471113914.json
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PO_1005451538671490438360576
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2025-04-16T21:52:07
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
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DS_ej5u0tuycoph_0
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2025-04-16T16:32:54
DS_ej5u0tuycoph_0
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2025-04-16T18:26:37
DS_ej5u0tuycoph_0
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2025-04-16T20:58:52
DS_ej5u0tuycoph_0
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2025-04-16T21:37:17
DS_ej5u0tuycoph_0
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2025-04-16T15:44:18
DS_ej5u0tuycoph_0
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2025-04-16T21:09:01
DS_ej5u0tuycoph_0
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PO_1004821198476407977942476
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2025-04-16T20:42:26
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-434.186047
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Fe54
Fe
A
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null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/4188/MD_1069571704620487796904188.json
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PO_4957752142247037411053748
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2025-04-16T16:46:17
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-15.089143
[ [ -0.392114, 0.704135, -0.309158 ], [ 0.392114, -0.704135, 0.309158 ] ]
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null
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null
0.863214
0.863214
null
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[ true, true, true ]
Fe2
Fe
A
[ "Fe" ]
[ 1 ]
[ 26, 26 ]
2
1
0
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[ "CCMC-bcc-hcp-elastic_Jun2020_config_679" ]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/2663/MD_3900111769591734643882663.json
null
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PO_4958836141719241065892056
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2025-04-16T16:07:25
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-410.308554
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2025-04-16T16:25:53
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-433.598707
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2025-04-16T20:28:34
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-12.348479
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Fe2
Fe
A
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2
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data/MD/1212/MD_2847626908757664479361212.json
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2025-04-16T16:07:10
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-738.058086
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Fe100
Fe
A
[ "Fe" ]
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100
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data/MD/5202/MD_1086845055867124744315202.json
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2025-04-16T21:51:00
DS_ej5u0tuycoph_0
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data/MD/5202/MD_1086845055867124744315202.json
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2025-04-16T21:23:51
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
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2025-04-16T16:50:16
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-431.7647
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null
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PO_4950691226118458916045875
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2025-04-16T18:54:22
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-16.157765
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2025-04-16T18:31:03
DS_ej5u0tuycoph_0
1
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PO_1008306339907021421260478
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2025-04-16T21:14:40
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
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PO_1008462956399349319487328
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2025-04-17T17:35:57
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-15.056202
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PO_1008758317829057282334372
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2025-04-16T17:18:32
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
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PO_1008707328576834601516984
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2025-04-16T17:07:03
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
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2025-04-16T17:56:50
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
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PO_1007562699782025476607020
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2025-04-16T21:13:01
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-8.609819
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data/MD/1048/MD_1028782836416752600471048.json
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2025-04-16T21:28:46
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
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2025-04-16T20:57:06
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-15.542179
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data/MD/5202/MD_1086845055867124744315202.json
data/MD/1530/MD_1096825280647270698281530.json
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PO_4988076392109657571776941
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2025-04-16T16:45:47
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-431.267253
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PO_4992651012104835910425392
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2025-04-16T22:04:30
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
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Fe100
Fe
A
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100
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data/MD/7666/MD_1069358102371103234367666.json
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2025-04-16T16:56:48
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-15.363702
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Fe2
Fe
A
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2
1
0
[ 0, 0, 0 ]
[ "CCMC-bcc-hcp-elastic_Jun2020_config_219" ]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/8128/MD_6142212366366697043808128.json
null
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PO_4994993215298998013146851
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2025-04-16T18:59:47
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-9.645842
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[ true, true, true ]
Fe2
Fe
A
[ "Fe" ]
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[ 26, 26 ]
2
1
0
[ 0, 0, 0 ]
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null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/3696/MD_9892320817224157737483696.json
null
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PO_4997817427338113192419975
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2025-04-16T21:29:37
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
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PO_4987181280322518529699710
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2025-04-16T20:35:19
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-15.709569
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data/MD/8342/MD_6460838912298899534598342.json
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PO_4991615422941014930146602
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2025-04-16T21:52:07
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-14.42555
[ [ -0.136524, -0.068224, 0.049861 ], [ 0.136524, 0.068224, -0.049861 ] ]
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Fe2
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A
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null
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data/MD/7910/MD_9388253816981432738727910.json
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PO_1009140292824716463230367
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2025-04-16T22:03:29
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-16.50737
[ [ 0.000007, 0.000007, 0.000007 ], [ -0.000007, -0.000007, -0.000007 ] ]
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Fe2
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2
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null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/9010/MD_2666597370059462679749010.json
null
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PO_1011915358334651580196814
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2025-04-16T16:25:26
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
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2025-04-16T17:30:38
DS_ej5u0tuycoph_0
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2025-04-16T21:12:41
DS_ej5u0tuycoph_0
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2025-04-16T20:34:36
DS_ej5u0tuycoph_0
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2025-04-16T18:49:01
DS_ej5u0tuycoph_0
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2025-04-16T21:51:46
DS_ej5u0tuycoph_0
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2025-04-16T18:56:50
DS_ej5u0tuycoph_0
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Fe54
Fe
A
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54
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null
data/MD/5202/MD_1086845055867124744315202.json
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2025-04-16T18:40:35
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-758.236379
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Fe100
Fe
A
[ "Fe" ]
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100
1
0
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[ "liquid_nonmag_config_13" ]
null
data/MD/5202/MD_1086845055867124744315202.json
data/MD/1615/MD_4430737551381628531731615.json
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2025-04-16T20:30:11
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-429.287499
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data/MD/5202/MD_1086845055867124744315202.json
data/MD/0759/MD_2564382972344489688340759.json
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2025-04-16T22:03:29
DS_ej5u0tuycoph_0
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2025-04-16T16:20:59
DS_ej5u0tuycoph_0
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2025-04-16T19:02:16
DS_ej5u0tuycoph_0
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2025-04-16T20:32:45
DS_ej5u0tuycoph_0
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2025-04-16T18:31:03
DS_ej5u0tuycoph_0
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2025-04-16T16:47:36
DS_ej5u0tuycoph_0
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DFT-PBE
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2025-04-17T17:45:49
DS_ej5u0tuycoph_0
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2025-04-16T17:07:03
DS_ej5u0tuycoph_0
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2025-04-16T19:56:50
DS_ej5u0tuycoph_0
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2025-04-16T17:54:22
DS_ej5u0tuycoph_0
1
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DFT-PBE
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Fe54
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PO_4481777538102781607436945
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2025-04-16T17:14:02
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-432.627248
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2025-04-16T21:27:46
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2025-04-16T18:06:57
DS_ej5u0tuycoph_0
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2025-04-16T17:38:30
DS_ej5u0tuycoph_0
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2025-04-16T21:28:46
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-16.414285
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data/MD/4056/MD_9701267981942347792354056.json
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2025-04-16T16:45:20
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
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2025-04-16T17:56:02
DS_ej5u0tuycoph_0
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2025-04-16T21:40:11
DS_ej5u0tuycoph_0
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2025-04-16T17:04:26
DS_ej5u0tuycoph_0
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2025-04-16T18:34:55
DS_ej5u0tuycoph_0
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2025-04-16T15:44:34
DS_ej5u0tuycoph_0
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2025-04-16T17:18:29
DS_ej5u0tuycoph_0
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2025-04-16T21:14:40
DS_ej5u0tuycoph_0
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2025-04-16T17:09:36
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-15.363525
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2025-04-16T15:09:28
DS_ej5u0tuycoph_0
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VASP
DFT-PBE
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2025-04-16T17:29:12
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-1,035.486756
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Fe126
Fe
A
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data/MD/5202/MD_1086845055867124744315202.json
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2025-04-16T15:45:59
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2025-04-16T21:35:56
DS_ej5u0tuycoph_0
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2025-04-16T21:43:16
DS_ej5u0tuycoph_0
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2025-04-16T19:01:02
DS_ej5u0tuycoph_0
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2025-04-16T16:06:55
DS_ej5u0tuycoph_0
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2025-04-16T16:09:52
DS_ej5u0tuycoph_0
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PO_1056651927656404160219526
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2025-04-16T21:38:17
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
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PO_1056471541706586751289911
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2025-04-16T18:54:58
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-429.520915
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PO_4593231674481006943754728
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2025-04-16T16:29:11
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
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2025-04-16T20:08:41
DS_ej5u0tuycoph_0
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DFT-PBE
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2025-04-16T21:21:56
DS_ej5u0tuycoph_0
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VASP
DFT-PBE
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2025-04-16T20:03:53
DS_ej5u0tuycoph_0
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DFT-PBE
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2025-04-16T21:22:14
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-421.369576
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PO_4604719235957368811532319
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2025-04-16T18:03:13
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
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Fe2
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2
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data/MD/5202/MD_1086845055867124744315202.json
data/MD/1332/MD_3833685234346426560281332.json
null
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PO_4606664559258433299024918
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2025-04-16T20:03:29
DS_ej5u0tuycoph_0
1
VASP
DFT-PBE
-16.511842
[ [ -0.020958, -0.020956, -0.000037 ], [ 0.020958, 0.020956, 0.000037 ] ]
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null
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Fe2
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data/MD/5202/MD_1086845055867124744315202.json
data/MD/5214/MD_7174594744312499648815214.json
null
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