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Si
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2025-04-16T17:27:48
DS_yg0yzoiwoux8_0
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Si96
Si
A
[ "Si" ]
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96
1
0
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2025-04-16T16:09:45
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-6.28684
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Si4
Si
A
[ "Si" ]
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4
1
0
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null
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null
null
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PO_1009438443178168102235721
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2025-04-17T18:16:17
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-68.35632
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Si16
Si
A
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16
1
0
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null
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2025-04-16T16:28:43
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
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2025-04-17T18:48:22
DS_yg0yzoiwoux8_0
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CASTEP
DFT-PW91
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4982816308261601944032590
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2025-04-17T18:26:41
DS_yg0yzoiwoux8_0
1
VASP
DFT-PBE
-949.435
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[ true, true, true ]
Pb125Te125
PbTe
AB
[ "Pb", "Te" ]
[ 0.5, 0.5 ]
[ 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82 ]
250
2
0
[ 0, 0, 0 ]
[ "PbTe_Fan_2021_42" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4982503362134125166033037
4982503362134125166033037193036694596062373954994206284654755387246147393048647568938774028502269252435498862293998234025642180411580480508916941249127626
2025-04-16T16:55:31
DS_yg0yzoiwoux8_0
1
VASP
DFT-PBE
-946.215
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[ true, true, true ]
Pb125Te125
PbTe
AB
[ "Pb", "Te" ]
[ 0.5, 0.5 ]
[ 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82 ]
250
2
0
[ 0, 0, 0 ]
[ "PbTe_Fan_2021_102" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4991687516946732963188768
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2025-04-16T17:20:39
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-394.76928
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true
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4.44023
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CO_4333896396000957566531453
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[ true, true, true ]
Si96
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
96
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_2223" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4988287084104287966046549
4988287084104287966046549580058329170896440481936074970778671599360129583074351018983448145125017078568533074610479169923751651344443250986147579646802980
2025-04-17T18:16:17
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-270.8556
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Si
A
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data/MD/5202/MD_1086845055867124744315202.json
null
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PO_4979802968838007182379603
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2025-04-16T20:04:30
DS_yg0yzoiwoux8_0
1
VASP
DFT-PBE
-934.0075
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[ true, true, true ]
Pb125Te125
PbTe
AB
[ "Pb", "Te" ]
[ 0.5, 0.5 ]
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250
2
0
[ 0, 0, 0 ]
[ "PbTe_Fan_2021_287" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4976999699217379929808674
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2025-04-17T18:06:06
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-264.255
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2025-04-16T16:05:15
DS_yg0yzoiwoux8_0
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Quantum ESPRESSO
DFT-PBE
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[ true, true, true ]
Pb125Te125
PbTe
AB
[ "Pb", "Te" ]
[ 0.5, 0.5 ]
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250
2
0
[ 0, 0, 0 ]
[ "PbTe_Fan_2021_53" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4974418763160413273941927
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2025-04-16T16:10:41
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-263.6184
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2025-04-16T15:45:03
DS_yg0yzoiwoux8_0
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CASTEP
DFT-PW91
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2025-04-16T17:31:44
DS_yg0yzoiwoux8_0
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Quantum ESPRESSO
DFT-PBE
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2025-04-16T21:13:01
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
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Si216
Si
A
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2025-04-16T16:52:33
DS_yg0yzoiwoux8_0
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Quantum ESPRESSO
DFT-PBE
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Si
A
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2025-04-16T17:26:48
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
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Si54
Si
A
[ "Si" ]
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54
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null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4994989311670714842598597
4994989311670714842598597386878711269521716033370552183025156242376101345329913957456904112629683686556001906844575213494570201706435987001269754526531073
2025-04-16T17:32:29
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-265.8618
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[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
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60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_375" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4997054166984306736344034
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2025-04-16T18:43:13
DS_yg0yzoiwoux8_0
1
VASP
DFT-PBE
-937.2675
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AB
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[ 0.5, 0.5 ]
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[ "PbTe_Fan_2021_196" ]
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data/MD/5202/MD_1086845055867124744315202.json
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DS_yg0yzoiwoux8_0
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2025-04-16T19:00:56
DS_yg0yzoiwoux8_0
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2025-04-16T20:04:53
DS_yg0yzoiwoux8_0
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Quantum ESPRESSO
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[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
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60
1
0
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[ "Silicene_Fan_2021_831" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4439449207936346885432706
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2025-04-16T20:58:52
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-266.8356
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true
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2.504102
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[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
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60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_551" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4435644834888520376196531
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2025-04-16T21:23:51
DS_yg0yzoiwoux8_0
1
VASP
DFT-PBE
-936.7325
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Si128
Si
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data/MD/5202/MD_1086845055867124744315202.json
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2025-04-16T17:54:05
DS_yg0yzoiwoux8_0
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Quantum ESPRESSO
DFT-PBE
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Si60
Si
A
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PO_1011769852578120369993484
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2025-04-17T18:26:41
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
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[ true, true, true ]
Si215
Si
A
[ "Si" ]
[ 1 ]
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215
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_2402" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1011708762720940336170937
1011708762720940336170937322172668936633999343041547906022973147619859462367701338047065148420078675638289976314807231892148272095277482066817544899243250
2025-04-16T17:21:07
DS_yg0yzoiwoux8_0
1
VASP
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[ true, true, true ]
Pb125Te125
PbTe
AB
[ "Pb", "Te" ]
[ 0.5, 0.5 ]
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250
2
0
[ 0, 0, 0 ]
[ "PbTe_Fan_2021_177" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1011938186198981512712880
10119381861989815127128809120591033861991237413265880720601141466451567803446056593366700531512693564794946807731375037670460473641036851923664125004298943
2025-04-16T17:10:24
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-268.7406
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3.230753
1.381978
null
CO_1007673831686844601501821
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[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_273" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1011969589501612970316475
10119695895016129703164759519748506976610556465581120970633353670655789585335498663547265862059097665297724233427478552125114833923794187355756477285660825
2025-04-16T18:14:48
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
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[ true, true, true ]
Si216
Si
A
[ "Si" ]
[ 1 ]
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216
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_167" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1011987954902161730306615
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2025-04-16T16:29:32
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-261.6186
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5.745579
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[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_861" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1012408539656547014096450
1012408539656547014096450262685878136812739243480802184426843977670414585232028987820593723241513281472250128741178167512588073133962217623590100373550783
2025-04-16T17:50:00
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-532.33024
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Si64
Si
A
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64
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data/MD/5202/MD_1086845055867124744315202.json
null
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2025-04-16T18:08:56
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
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Si60
Si
A
[ "Si" ]
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60
1
0
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null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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2025-04-16T16:33:01
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-68.80896
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Si16
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
16
1
0
[ 0, 0, 0 ]
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null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1012974984303634776330280
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2025-04-16T20:10:41
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-72.31936
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Si16
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
16
1
0
[ 0, 0, 0 ]
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null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1010007687123407662594226
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2025-04-16T19:05:49
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
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Si96
Si
A
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2025-04-16T20:16:22
DS_yg0yzoiwoux8_0
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DFT-PW91
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Si16
Si
A
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16
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2025-04-16T17:21:01
DS_yg0yzoiwoux8_0
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CASTEP
DFT-PW91
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Si2
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2025-04-16T18:55:36
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
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Si2
Si
A
[ "Si" ]
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2
1
0
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null
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PO_1010975874781773512009224
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2025-04-16T18:34:55
DS_yg0yzoiwoux8_0
1
CASTEP
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2025-04-16T15:18:29
DS_yg0yzoiwoux8_0
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Si
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2025-04-16T21:13:01
DS_yg0yzoiwoux8_0
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2025-04-16T18:35:06
DS_yg0yzoiwoux8_0
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DFT-PW91
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2025-04-16T21:26:02
DS_yg0yzoiwoux8_0
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CASTEP
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2025-04-16T20:59:49
DS_yg0yzoiwoux8_0
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Pb125Te125
PbTe
AB
[ "Pb", "Te" ]
[ 0.5, 0.5 ]
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250
2
0
[ 0, 0, 0 ]
[ "PbTe_Fan_2021_308" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4452235413476931195126409
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2025-04-16T19:03:17
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-31.65528
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CO_4003222983234158740637067
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[ true, true, true ]
Si8
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14 ]
8
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_1821" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4452106452648560472749280
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2025-04-16T17:44:43
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-262.0494
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Si60
Si
A
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60
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PO_4457657523257765534602741
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2025-04-16T21:23:51
DS_yg0yzoiwoux8_0
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CASTEP
DFT-PW91
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Si64
Si
A
[ "Si" ]
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64
1
0
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null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4457420570733376640564620
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2025-04-16T16:44:56
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-264.8004
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[ true, true, true ]
Si60
Si
A
[ "Si" ]
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60
1
0
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null
data/MD/5202/MD_1086845055867124744315202.json
null
null
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PO_4463403091361806679201857
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2025-04-16T18:08:56
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-267.5124
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Si60
Si
A
[ "Si" ]
[ 1 ]
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60
1
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null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4469801921383033466699528
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2025-04-16T18:12:40
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-69.22992
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Si16
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
16
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_1075" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4469489394278880832080835
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2025-04-16T21:13:40
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-264.6474
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[ true, true, true ]
Si60
Si
A
[ "Si" ]
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2025-04-16T18:07:46
DS_yg0yzoiwoux8_0
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CASTEP
DFT-PW91
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Si16
Si
A
[ "Si" ]
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16
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2025-04-16T21:09:01
DS_yg0yzoiwoux8_0
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Quantum ESPRESSO
DFT-PBE
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Si60
Si
A
[ "Si" ]
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60
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2025-04-16T15:43:22
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
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Si54
Si
A
[ "Si" ]
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54
1
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2025-04-16T15:18:43
DS_yg0yzoiwoux8_0
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Quantum ESPRESSO
DFT-PBE
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Si60
Si
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2025-04-16T17:11:48
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-222.76674
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Si54
Si
A
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54
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2025-04-16T21:27:46
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
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Si16
Si
A
[ "Si" ]
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16
1
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2025-04-16T16:26:23
DS_yg0yzoiwoux8_0
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CASTEP
DFT-PW91
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Si
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2025-04-16T18:30:26
DS_yg0yzoiwoux8_0
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CASTEP
DFT-PW91
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[ true, true, true ]
Pb125Te125
PbTe
AB
[ "Pb", "Te" ]
[ 0.5, 0.5 ]
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250
2
0
[ 0, 0, 0 ]
[ "PbTe_Fan_2021_191" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1013331865519295519290274
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2025-04-17T17:56:16
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-264.8892
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2025-04-16T16:45:12
DS_yg0yzoiwoux8_0
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A
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2025-04-16T16:55:31
DS_yg0yzoiwoux8_0
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CASTEP
DFT-PW91
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[ true, true, true ]
Si216
Si
A
[ "Si" ]
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216
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0
[ 0, 0, 0 ]
[ "Si_Fan_2021_61" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1050206204636980444169309
10502062046369804441693095015870380792645972017457831596890074643092635113484066133350425896705318954974483783447122194160043462131334942934531389479873737
2025-04-16T15:43:17
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-986.08923
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Si144
Si
A
[ "Si" ]
[ 1 ]
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144
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[ "Si_Fan_2021_1681" ]
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data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1051985993194336013403996
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2025-04-16T16:30:52
DS_yg0yzoiwoux8_0
1
VASP
DFT-PBE
-949.22
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PbTe
AB
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2025-04-16T20:38:45
DS_yg0yzoiwoux8_0
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CASTEP
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Si2
Si
A
[ "Si" ]
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2
1
0
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null
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2025-04-16T18:09:08
DS_yg0yzoiwoux8_0
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Si4
Si
A
[ "Si" ]
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4
1
0
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2025-04-16T19:01:02
DS_yg0yzoiwoux8_0
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Si16
Si
A
[ "Si" ]
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16
1
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2025-04-16T15:45:48
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
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Si108
Si
A
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2025-04-16T20:03:53
DS_yg0yzoiwoux8_0
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CASTEP
DFT-PW91
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Si16
Si
A
[ "Si" ]
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16
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2025-04-16T16:08:09
DS_yg0yzoiwoux8_0
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Quantum ESPRESSO
DFT-PBE
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2025-04-16T15:43:48
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2025-04-16T18:29:57
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Si217
Si
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217
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2025-04-16T15:42:55
DS_yg0yzoiwoux8_0
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Si8
Si
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8
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PO_1051446743252396202523470
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2025-04-16T20:58:52
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
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Si16
Si
A
[ "Si" ]
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16
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2025-04-16T18:16:41
DS_yg0yzoiwoux8_0
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DFT-PBE
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Si60
Si
A
[ "Si" ]
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60
1
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null
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_4475345086119147701367805
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2025-04-16T16:10:41
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4474217887516305221562712
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2025-04-16T17:45:46
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-263.1294
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[ true, true, true ]
Si60
Si
A
[ "Si" ]
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60
1
0
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data/MD/5202/MD_1086845055867124744315202.json
null
null
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