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PO_1002069972124543040130216
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2025-04-16T17:44:41
DS_t8goqf2uglhj_0
1
Quantum ESPRESSO
DFT-PBE+U
-44,121.264715
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false
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[ true, true, true ]
La8Mn8O23
La8Mn8O23
A23B8C8
[ "La", "Mn", "O" ]
[ 0.20512820512820512, 0.20512820512820512, 0.5897435897435898 ]
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39
3
3
[ 1, 1, 1 ]
[ "paper_LMO_VO__singly_charged_VO__V_OOP__isostatic__AFM__V_OOP__4" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1002201907513165227438015
10022019075131652274380156714542299332068999670649327521619355303312536456503628290161336882808834690766121969952321285899995904958851763836166751901552619
2025-04-16T21:22:14
DS_t8goqf2uglhj_0
1
Quantum ESPRESSO
DFT-PBE+U
-44,112.656686
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false
null
null
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0.008826
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CO_9588437843117537725876806
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[ true, true, true ]
La8Mn8O23
La8Mn8O23
A23B8C8
[ "La", "Mn", "O" ]
[ 0.20512820512820512, 0.20512820512820512, 0.5897435897435898 ]
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39
3
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[ 1, 1, 1 ]
[ "paper_LMO_VO__V_OIP__isostatic__AFM__V_OIP__1" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1002391517967908521592477
10023915179679085215924779181051220842042030431489199238385319786500607533859962921818899362050514665860739082496999393518282313275375940161445271473687652
2025-04-16T18:52:57
DS_t8goqf2uglhj_0
1
Quantum ESPRESSO
DFT-PBE+U
-44,112.730716
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[ true, true, true ]
La8Mn8O23
La8Mn8O23
A23B8C8
[ "La", "Mn", "O" ]
[ 0.20512820512820512, 0.20512820512820512, 0.5897435897435898 ]
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39
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[ "paper_LMO_VO__V_OIP__epitaxial__AFM__V_OIP__no_strain" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1002302721564464127097041
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2025-04-16T21:37:17
DS_t8goqf2uglhj_0
1
Quantum ESPRESSO
DFT-PBE+U
-44,139.674771
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[ true, true, true ]
La8Mn8O23
La8Mn8O23
A23B8C8
[ "La", "Mn", "O" ]
[ 0.20512820512820512, 0.20512820512820512, 0.5897435897435898 ]
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39
3
3
[ 1, 1, 1 ]
[ "paper_LMO_VO__doubly_charged_VO__V_OOP__isostatic__AFM__V_OOP__-2" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1002578671848542446745035
10025786718485424467450350457000107586572147312503108636743354292534949162902364662246837447869847777034977845419170820792335290336094981278889539531227927
2025-04-16T19:49:36
DS_t8goqf2uglhj_0
1
Quantum ESPRESSO
DFT-PBE+U
-44,138.704847
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false
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[ true, true, true ]
La8Mn8O23
La8Mn8O23
A23B8C8
[ "La", "Mn", "O" ]
[ 0.20512820512820512, 0.20512820512820512, 0.5897435897435898 ]
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39
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[ "paper_LMO_VO__doubly_charged_VO__V_OIP__isostatic__AFM__V_OIP__-1" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1002631860988844085275915
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2025-04-16T21:51:46
DS_t8goqf2uglhj_0
1
Quantum ESPRESSO
DFT-PBE+U
-44,112.147625
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[ true, true, true ]
La8Mn8O23
La8Mn8O23
A23B8C8
[ "La", "Mn", "O" ]
[ 0.20512820512820512, 0.20512820512820512, 0.5897435897435898 ]
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39
3
3
[ 1, 1, 1 ]
[ "paper_LMO_VO__V_OOP__isostatic__AFM__V_OOP__-2" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1002939635773634446335598
10029396357736344463355982766334319349018618380911030133938911261838204626554930944949089631291187646271494670810406421859909777467232644088631294841617153
2025-04-16T16:56:51
DS_t8goqf2uglhj_0
1
Quantum ESPRESSO
DFT-PBE+U
-44,135.543056
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[ true, true, true ]
La8Mn8O23
La8Mn8O23
A23B8C8
[ "La", "Mn", "O" ]
[ 0.20512820512820512, 0.20512820512820512, 0.5897435897435898 ]
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39
3
3
[ 1, 1, 1 ]
[ "paper_LMO_VO__doubly_charged_VO__V_OIP__epitaxial__AFM__3" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1000284612566915776006688
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2025-04-16T17:54:05
DS_t8goqf2uglhj_0
1
Quantum ESPRESSO
DFT-PBE+U
-44,138.685049
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false
null
null
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0.083355
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CO_1268068372947521940953201
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[ true, true, true ]
La8Mn8O23
La8Mn8O23
A23B8C8
[ "La", "Mn", "O" ]
[ 0.20512820512820512, 0.20512820512820512, 0.5897435897435898 ]
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39
3
3
[ 1, 1, 1 ]
[ "paper_LMO_VO__doubly_charged_VO__V_OIP__epitaxial__AFM__-3" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1000337174606021470072939
10003371746060214700729398133843202573796802319310589710368016408262594254987725056923392427562391910186221384744239248222879068056738021717837207645433088
2025-04-16T19:57:46
DS_t8goqf2uglhj_0
1
Quantum ESPRESSO
DFT-PBE+U
-44,112.274093
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false
null
null
null
null
null
0.005648
0.002631
null
CO_8917340377123838753401474
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[ true, true, true ]
La8Mn8O23
La8Mn8O23
A23B8C8
[ "La", "Mn", "O" ]
[ 0.20512820512820512, 0.20512820512820512, 0.5897435897435898 ]
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39
3
3
[ 1, 1, 1 ]
[ "paper_LMO_VO__V_OIP__epitaxial__AFM__V_OIP__2" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4928197432557677116600939
4928197432557677116600939904600905302484249000364578752625787991615528015244991883989272615530070360682924684297318696737798034142708560533983158100278748
2025-04-16T17:18:32
DS_t8goqf2uglhj_0
1
Quantum ESPRESSO
DFT-PBE+U
-44,112.331403
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[ true, true, true ]
La8Mn8O23
La8Mn8O23
A23B8C8
[ "La", "Mn", "O" ]
[ 0.20512820512820512, 0.20512820512820512, 0.5897435897435898 ]
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39
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[ 1, 1, 1 ]
[ "paper_LMO_VO__V_OOP__epitaxial__AFM__V_OOP__1" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4927241412334169923583302
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2025-04-16T17:08:25
DS_t8goqf2uglhj_0
1
Quantum ESPRESSO
DFT-PBE+U
-44,138.847065
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[ true, true, true ]
La8Mn8O23
La8Mn8O23
A23B8C8
[ "La", "Mn", "O" ]
[ 0.20512820512820512, 0.20512820512820512, 0.5897435897435898 ]
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39
3
3
[ 1, 1, 1 ]
[ "paper_LMO_VO__doubly_charged_VO__V_OOP__isostatic__AFM__V_OOP__-1" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4935319730708230077425876
4935319730708230077425876982580104254859981205534320537887587149273799135895390440892388220895214735286660917963542795355135186446099653874444216580814786
2025-04-16T20:47:45
DS_t8goqf2uglhj_0
1
Quantum ESPRESSO
DFT-PBE+U
-44,139.828478
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[ true, true, true ]
La8Mn8O23
La8Mn8O23
A23B8C8
[ "La", "Mn", "O" ]
[ 0.20512820512820512, 0.20512820512820512, 0.5897435897435898 ]
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39
3
3
[ 1, 1, 1 ]
[ "paper_LMO_VO__doubly_charged_VO__V_OIP__isostatic__AFM__V_OIP__-3" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4930569404856194988189585
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2025-04-16T16:46:49
DS_t8goqf2uglhj_0
1
Quantum ESPRESSO
DFT-PBE+U
-44,125.395184
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[ true, true, true ]
La8Mn8O23
La8Mn8O23
A23B8C8
[ "La", "Mn", "O" ]
[ 0.20512820512820512, 0.20512820512820512, 0.5897435897435898 ]
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39
3
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[ 1, 1, 1 ]
[ "paper_LMO_VO__singly_charged_VO__V_OOP__epitaxial__AFM__-4" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1001225728851900070852532
10012257288519000708525327759894966279756234568303402333932790608414426010840114870156623258396832349649158806360619080621916197972658858839329018498603833
2025-04-16T19:49:42
DS_t8goqf2uglhj_0
1
Quantum ESPRESSO
DFT-PBE+U
-44,553.831996
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false
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0.028145
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CO_1264551829501527160158714
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[ true, true, true ]
La8Mn8O24
LaMnO3
A3BC
[ "La", "Mn", "O" ]
[ 0.2, 0.2, 0.6 ]
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40
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null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4908906861678413768870307
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2025-04-16T17:47:31
DS_t8goqf2uglhj_0
1
Quantum ESPRESSO
DFT-PBE+U
-44,112.445197
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false
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0.004955
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CO_2722144385350721865291343
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[ true, true, true ]
La8Mn8O23
La8Mn8O23
A23B8C8
[ "La", "Mn", "O" ]
[ 0.20512820512820512, 0.20512820512820512, 0.5897435897435898 ]
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39
3
3
[ 1, 1, 1 ]
[ "paper_LMO_VO__V_OIP__epitaxial__AFM__V_OIP__-4" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4913749951456403260172364
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2025-04-16T18:01:58
DS_t8goqf2uglhj_0
1
Quantum ESPRESSO
DFT-PBE+U
-44,112.674082
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false
null
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0.00375
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CO_1253646414557286353391594
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[ true, true, true ]
La8Mn8O23
La8Mn8O23
A23B8C8
[ "La", "Mn", "O" ]
[ 0.20512820512820512, 0.20512820512820512, 0.5897435897435898 ]
[ 25, 25, 25, 25, 25, 25, 25, 25, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 57, 57, 57, 57, 57, 57, 57, 57 ]
39
3
3
[ 1, 1, 1 ]
[ "paper_LMO_VO__V_OIP__epitaxial__AFM__V_OIP__-3" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4915420485126732679791450
4915420485126732679791450255926698672977854232061676281937353320683724963881236919477177227101512375048987002200653044611439783991382454031153008947444040
2025-04-16T21:43:16
DS_t8goqf2uglhj_0
1
Quantum ESPRESSO
DFT-PBE+U
-44,111.031981
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[ true, true, true ]
La8Mn8O23
La8Mn8O23
A23B8C8
[ "La", "Mn", "O" ]
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39
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[ "paper_LMO_VO__V_OOP__isostatic__AFM__V_OOP__-3" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4923508259588311421769094
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2025-04-16T22:04:30
DS_t8goqf2uglhj_0
1
Quantum ESPRESSO
DFT-PBE+U
-44,121.099041
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[ true, true, true ]
La8Mn8O23
La8Mn8O23
A23B8C8
[ "La", "Mn", "O" ]
[ 0.20512820512820512, 0.20512820512820512, 0.5897435897435898 ]
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39
3
3
[ 1, 1, 1 ]
[ "paper_LMO_VO__singly_charged_VO__V_OOP__isostatic__AFM__V_OOP__4" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1003400544166211061055261
10034005441662110610552614862247474124332196801452593260305741341999064802921910472641513710613377423945314861267416571275319558855649290035497698277102534
2025-04-16T21:13:40
DS_t8goqf2uglhj_0
1
Quantum ESPRESSO
DFT-PBE+U
-44,132.995093
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[ true, true, true ]
La8Mn8O23
La8Mn8O23
A23B8C8
[ "La", "Mn", "O" ]
[ 0.20512820512820512, 0.20512820512820512, 0.5897435897435898 ]
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39
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[ "paper_LMO_VO__doubly_charged_VO__V_OOP__isostatic__AFM__V_OOP__3" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1003426494224798358767420
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2025-04-17T18:16:17
DS_t8goqf2uglhj_0
1
Quantum ESPRESSO
DFT-PBE+U
-44,138.650663
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false
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[ true, true, true ]
La8Mn8O23
La8Mn8O23
A23B8C8
[ "La", "Mn", "O" ]
[ 0.20512820512820512, 0.20512820512820512, 0.5897435897435898 ]
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39
3
3
[ 1, 1, 1 ]
[ "paper_LMO_VO__doubly_charged_VO__V_OIP__epitaxial__AFM__-4" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1005590663101611865521494
10055906631016118655214941417830964756795301578675500751195809452652617291903639751135385445923958027038159432409653423913687087292634976025128219251893605
2025-04-16T21:51:46
DS_t8goqf2uglhj_0
1
Quantum ESPRESSO
DFT-PBE+U
-44,112.807867
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false
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0.010608
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CO_2707321812904618820768449
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[ true, true, true ]
La8Mn8O23
La8Mn8O23
A23B8C8
[ "La", "Mn", "O" ]
[ 0.20512820512820512, 0.20512820512820512, 0.5897435897435898 ]
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39
3
3
[ 1, 1, 1 ]
[ "paper_LMO_VO__V_OIP__epitaxial__AFM__V_OIP__-2" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1005537275173016249444118
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2025-04-16T21:12:08
DS_t8goqf2uglhj_0
1
Quantum ESPRESSO
DFT-PBE+U
-44,138.49988
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false
null
null
null
null
null
0.554395
0.235448
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CO_5020861065653862994264891
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[ true, true, true ]
La8Mn8O23
La8Mn8O23
A23B8C8
[ "La", "Mn", "O" ]
[ 0.20512820512820512, 0.20512820512820512, 0.5897435897435898 ]
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39
3
3
[ 1, 1, 1 ]
[ "paper_LMO_VO__doubly_charged_VO__V_OIP__epitaxial__AFM__-4" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1005640027134942527780073
10056400271349425277800733245849188109989879176081488207353009751481441364447829982724475496963810088834316322752261096486535641179220413368984222636335888
2025-04-16T16:55:51
DS_t8goqf2uglhj_0
1
Quantum ESPRESSO
DFT-PBE+U
-44,125.774012
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false
null
null
null
null
null
0.047418
0.021224
null
CO_9576949726877059086070389
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[ true, true, true ]
La8Mn8O23
La8Mn8O23
A23B8C8
[ "La", "Mn", "O" ]
[ 0.20512820512820512, 0.20512820512820512, 0.5897435897435898 ]
[ 25, 25, 25, 25, 25, 25, 25, 25, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 57, 57, 57, 57, 57, 57, 57, 57 ]
39
3
3
[ 1, 1, 1 ]
[ "paper_LMO_VO__singly_charged_VO__V_OIP__epitaxial__AFM__-3" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1004419590311997391647066
1004419590311997391647066609311721973149630010032147636131013771632842588074588036704709570397766793071168421521390732966903271788795433534917077117699465
2025-04-16T19:00:55
DS_t8goqf2uglhj_0
1
Quantum ESPRESSO
DFT-PBE+U
-44,140.063078
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[ true, true, true ]
La8Mn8O23
La8Mn8O23
A23B8C8
[ "La", "Mn", "O" ]
[ 0.20512820512820512, 0.20512820512820512, 0.5897435897435898 ]
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39
3
3
[ 1, 1, 1 ]
[ "paper_LMO_VO__doubly_charged_VO__V_OOP__isostatic__AFM__V_OOP__-4" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1004826255101340700360001
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2025-04-16T20:26:29
DS_t8goqf2uglhj_0
1
Quantum ESPRESSO
DFT-PBE+U
-44,553.8714
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[ true, true, true ]
La8Mn8O24
LaMnO3
A3BC
[ "La", "Mn", "O" ]
[ 0.2, 0.2, 0.6 ]
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40
3
3
[ 1, 1, 1 ]
[ "paper_LMO_VO__stoichiometric__isostatic__AFM__-1" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1004954580352375495066056
10049545803523754950660560767885434846778581186755121136553756112593877138597734837003771885250969714272881801755242468770989860527797117319105501501476756
2025-04-16T18:23:00
DS_t8goqf2uglhj_0
1
Quantum ESPRESSO
DFT-PBE+U
-44,124.549946
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false
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0.452595
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CO_3992019002307720844724222
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[ true, true, true ]
La8Mn8O23
La8Mn8O23
A23B8C8
[ "La", "Mn", "O" ]
[ 0.20512820512820512, 0.20512820512820512, 0.5897435897435898 ]
[ 25, 25, 25, 25, 25, 25, 25, 25, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 57, 57, 57, 57, 57, 57, 57, 57 ]
39
3
3
[ 1, 1, 1 ]
[ "paper_LMO_VO__singly_charged_VO__V_OOP__isostatic__AFM__V_OOP__1" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4943091690547913167334380
4943091690547913167334380768773734188176756357367154734288003996859663920636014917794751245506369787512068343258393563709227521263189789115480560010100944
2025-04-16T22:04:30
DS_t8goqf2uglhj_0
1
Quantum ESPRESSO
DFT-PBE+U
-44,138.687259
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false
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null
null
0.007991
0.00301
null
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[ true, true, true ]
La8Mn8O23
La8Mn8O23
A23B8C8
[ "La", "Mn", "O" ]
[ 0.20512820512820512, 0.20512820512820512, 0.5897435897435898 ]
[ 25, 25, 25, 25, 25, 25, 25, 25, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 57, 57, 57, 57, 57, 57, 57, 57 ]
39
3
3
[ 1, 1, 1 ]
[ "paper_LMO_VO__doubly_charged_VO__V_OIP__epitaxial__AFM__-4" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
End of preview. Expand in Data Studio

Cite this dataset Ricca, C., Niederhauser, N., and Aschauer, U. local polarization in oxygen-deficient LaMnO3 PRR2020. ColabFit, 2024. https://doi.org/10.60732/9772459c

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DS_t8goqf2uglhj_0

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https://materials.colabfit.org


Dataset Name

local polarization in oxygen-deficient LaMnO3 PRR2020

Description

This dataset contains structural calculations of LaMnO3 carried out in Quantum ESPRESSO at the DFT-PBEsol+U level of theory. The dataset was built to explore strained and stoichiometric and oxygen-deficient LaMnO3.

Dataset authors

Chiara Ricca, Nicolas Niederhauser, Ulrich Aschauer

Publication

http://doi.org/10.1103/PhysRevResearch.2.042040

Original data link

https://doi.org/10.24435/materialscloud:m9-9d

License

CC-BY-4.0

Number of unique molecular configurations

4513

Number of atoms

174298

Elements included

Ba, La, Mn, O, Ti

Properties included

energy, atomic forces, cauchy stress


Usage

  • ds.parquet : Aggregated dataset information.
  • co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
  • cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
  • cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

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