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list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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| 2025-04-16T16:29:01
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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CO_5124107660593659105549500
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Ag16Ba8Co8
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Ag2BaCo
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A2BC
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3586214693769526184225505
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| 2025-04-16T21:44:51
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 3.147184
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CO_1176352597911936050097474
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C4Al4Cu4Fe4Ir4Mn4Rh4Ti4
|
AlCCuFeIrMnRhTi
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ABCDEFGH
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| 8
| 3
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[
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1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3592463535677843639943039
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| 2025-04-16T18:26:36
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
|
DFT-PBE
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[] | null | null | null | null | null | null | 2.330597
| 1.182752
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CO_7635719598413881192793662
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true
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AlBaInKMo2RhS
|
AlBaInKMo2RhS
|
A2BCDEFG
|
[
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13
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| 7
| 3
|
[
1,
1,
1
] |
[
"hme21_val_1195"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
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PO_3574213685899395510912224
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| 2025-04-16T20:09:21
|
DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
|
DFT-PBE
| 18.056768
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[] | null | null | null | null | null | null | 9.620886
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CO_8518498625413049437897991
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Ba28V4
|
Ba7V
|
A7B
|
[
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[
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23,
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3591582669246460840557469
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| 2025-04-16T21:37:17
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DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -20.796517
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[] | null | null | null | null | null | null | 6.549324
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CO_1069752416489855482306118
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[
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CAlBa2FeMoNiRu
|
AlBa2CFeMoNiRu
|
A2BCDEFG
|
[
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[
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13,
26
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| 7
| 3
|
[
1,
1,
1
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[
"hme21_val_2194"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3599204223944598745792257
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| 2025-04-16T19:57:46
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
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DFT-PBE
| -135.443794
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[
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[] | null | null | null | null | null | null | 10.094542
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CO_7935801884713611720631402
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[
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[
true,
true,
true
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C2AgAu2Ba2Ca2ClCo2Cu2IrLiMnN2NaNiOPPdPt2Ru2SSnTiZn
|
AgAu2Ba2C2Ca2ClCo2Cu2IrLiMnN2NaNiOPPdPt2Ru2SSnTiZn
|
A2B2C2D2E2F2G2H2I2JKLMNOPQRSTUVW
|
[
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11,
47,
50,
22,
30,
28,
46,
16
] | 32
| 23
| 3
|
[
1,
1,
1
] |
[
"hme21_val_1957"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_3602537542739448700859356
|
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| 2025-04-16T18:14:37
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -26.144754
|
[
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[
-0.21487892,
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] |
[] | null | null | null | null | null | null | 3.067581
| 1.129078
| null |
CO_1050596708355166597281764
|
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[
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[
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2.74424489
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[
true,
true,
true
] |
AgAlKNNaSc2Sn
|
AgAlKNNaSc2Sn
|
A2BCDEFG
|
[
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"K",
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[
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[
21,
21,
50,
13,
19,
7,
11,
47
] | 8
| 7
| 3
|
[
1,
1,
1
] |
[
"hme21_val_2359"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_3603012422249349517915084
|
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| 2025-04-16T16:48:31
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -134.390265
|
[
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[] | null | null | null | null | null | null | 7.088972
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CO_1177034948626801718268430
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true,
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true
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C2H2Ag2Ba2Ca2CrCu2FeIn3IrKN3NiOPbPd2PtRuScSn2
|
Ag2Ba2C2Ca2CrCu2FeH2In3IrKN3NiOPbPd2PtRuScSn2
|
A3B3C2D2E2F2G2H2I2J2KLMNOPQRST
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47,
26,
44,
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28
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| 20
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3608722430793447206554787
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| 2025-04-16T18:25:21
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -19.921181
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[
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[] | null | null | null | null | null | null | 1.648857
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CO_8735813621842402840321638
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true
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BaCa2CoIrLiSiZn
|
BaCa2CoIrLiSiZn
|
A2BCDEFG
|
[
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56,
3,
77
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| 7
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3620684186886916941438020
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| 2025-04-16T17:18:55
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 8.210104
| 3.311522
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CO_8949976476679776411862002
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[
true,
true,
true
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Au16Sn16
|
AuSn
|
AB
|
[
"Au",
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[
0.5,
0.5
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_val_410"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_3620607045976835202022329
|
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| 2025-04-16T18:45:49
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -114.208281
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[
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[
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[] | null | null | null | null | null | null | 9.561774
| 1.833222
| null |
CO_7413605280910948887696635
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true
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H8Mn8Pd8Zn8
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HMnPdZn
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ABCD
|
[
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[
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1,
1,
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1,
1,
1,
1,
1
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| 4
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3625436283088523236568337
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| 2025-04-16T16:02:31
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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CO_6925558841035400064951070
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true
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F8P16Ru8
|
FP2Ru
|
A2BC
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[
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[
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| 3
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3627304136721498957164382
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| 2025-04-16T21:44:51
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 3.341044
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CO_3565083045043926115481314
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K16Sc16
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KSc
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AB
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| 2
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3630786892510419654073978
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| 2025-04-17T17:56:16
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
| -138.644303
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[] | null | null | null | null | null | null | 10.738277
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CO_4479868071630587373910099
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Ir8K8N8Pb8
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IrKNPb
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ABCD
|
[
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| 4
| 3
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_3633452225236520441115024
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| 2025-04-16T16:31:58
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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true
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Na16Pd16
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NaPd
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AB
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11
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| 2
| 3
|
[
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3633319138627332695756196
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| 2025-04-16T17:45:49
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 5.960433
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CO_1043775654784871793901184
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Au2Co4F2Fe2In2Ir2Li2Mo2Na2Ni2Pb2Pd2Rh2Sn4
|
AuCo2FFeInIrLiMoNaNiPbPdRhSn2
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A2B2CDEFGHIJKLMN
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45,
45
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| 14
| 3
|
[
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1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3636132311244776654487619
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| 2025-04-16T15:09:29
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -112.263453
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[
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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Fe10O20
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[
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-16T16:09:32
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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CO_6317307407243018316465486
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Ir16Mg16
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IrMg
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AB
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_3680570593552092867830461
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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DS_vf8hkwxhibio_0
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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Ag16Co16
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AgCo
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AB
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data/MD/4357/MD_1024398629573454165794357.json
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DS_vf8hkwxhibio_0
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PO_3673261522556348501956931
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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CO_2166921512242443652014267
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Fe16Sc16
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FeSc
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AB
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data/MD/4357/MD_1024398629573454165794357.json
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PO_3690303285708047106156596
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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CO_1106172243222607478559157
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Fe2RuSc
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A2BC
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data/MD/4357/MD_1024398629573454165794357.json
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DS_vf8hkwxhibio_0
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AuCo2FFeInIrLiMoNaNiPbPdRhSn2
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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| 2025-04-16T18:07:18
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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CO_6138118276780905878046304
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Fe16V16
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AB
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_3695049712917345726396446
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| 2025-04-16T21:43:16
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 5.534397
| 1.898238
| null |
CO_4496703424343495048070030
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[
true,
true,
true
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Ir8Ni8Pb8Ru8
|
IrNiPbRu
|
ABCD
|
[
"Ir",
"Ni",
"Pb",
"Ru"
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[
0.25,
0.25,
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77,
77,
77,
77,
77,
44,
44,
44,
44,
44,
44,
44,
44
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_val_1490"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_3699344333052819077527467
|
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| 2025-04-16T21:44:51
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -118.301985
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[] | null | null | null | null | null | null | 7.258914
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| null |
CO_6732455839849669592204944
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[
3.62285229,
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[
true,
true,
true
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Al8Cu8P8V8
|
AlCuPV
|
ABCD
|
[
"Al",
"Cu",
"P",
"V"
] |
[
0.25,
0.25,
0.25,
0.25
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[
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29,
29,
29,
29,
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15,
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23,
23,
23,
23,
23,
23,
23,
23,
13,
13,
13,
13,
13,
13,
13,
13
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_val_867"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_3720852817744730230790373
|
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| 2025-04-16T15:42:26
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -141.989208
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[
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[
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0.42996406,
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] |
[] | null | null | null | null | null | null | 4.802558
| 2.025191
| null |
CO_5475926918875039546707918
|
5475926918875039546707918457315639322960118505116176926440867429263078543451441072936446987361966987487210972263794357924492702988870384456282002218394740
|
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[
2.46436089,
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] |
[
true,
true,
true
] |
Ca8Na8Ru16
|
CaNaRu2
|
A2BC
|
[
"Ca",
"Na",
"Ru"
] |
[
0.25,
0.25,
0.5
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[
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44,
44,
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44,
44,
44,
44,
44,
44,
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20,
20,
20,
20,
20,
20,
20,
11,
11,
11,
11,
11,
11,
11,
11
] | 32
| 3
| 3
|
[
1,
1,
1
] |
[
"hme21_val_1834"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_3709015100259780659711312
|
3709015100259780659711312988091209459760104507473472783638981334359491531964458282212077719301532709675087875248527986767870297966878547200896942954056996
| 2025-04-16T16:33:13
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -64.450977
|
[
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[
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]
] |
[] | null | null | null | null | null | null | 4.574412
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HAuCaClCrIrMgNNaNiS2ScSi2Sn
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DS_vf8hkwxhibio_0
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H8Ca8Co8Fe8
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CaCoFeH
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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Ag2BaCClCr3HMg2NNaPbSZn
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A3B2C2DEFGHIJKL
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data/MD/4357/MD_1024398629573454165794357.json
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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ClIn2N2OPPbPdPt2RuSScSnTi
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DS_vf8hkwxhibio_0
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| 2025-04-16T21:28:46
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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Ag16S16
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_3747108126021522260685035
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| 2025-04-16T17:23:23
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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DS_vf8hkwxhibio_0
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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CO_3352384797583481581216207
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DS_vf8hkwxhibio_0
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H8Ca8Ni8Pd8
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CaHNiPd
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ABCD
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| 2025-04-16T17:20:25
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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CO_5124858291260588912022230
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AgCCaIrKMgMnMo2NNaPPdPtRu2
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A2B2CDEFGHIJKLMN
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[
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-16T18:49:39
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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Ag2AlBaCl2CrFeInIrKLiMnN3Ni2P3PdRhRu2SSc3SiTiZn
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A3B3C3D2E2F2G2HIJKLMNOPQRSTUV
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DS_vf8hkwxhibio_0
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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HCu2K2Mn3NaNiPb2RuScTiZn
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Cu2HK2Mn3NaNiPb2RuScTiZn
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A3B2C2D2EFGHIJK
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[
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PO_3282686551275096461293780
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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Fe28Sc4
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Fe7Sc
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A7B
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data/MD/4357/MD_1024398629573454165794357.json
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PO_3766956053359684375237101
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| 2025-04-16T15:23:14
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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Au8Rh8Ti8Zn8
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AuRhTiZn
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ABCD
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| 4
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_3279654112622487126532124
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| 2025-04-16T20:58:52
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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CO_8166142841360833975847357
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C2Cu2Fe4K2Mg2Mn2Na2Ni2O2Pd4Rh2S4Sn2
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CCuFe2KMgMnNaNiOPd2RhS2Sn
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A2B2C2DEFGHIJKLM
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| 13
| 3
|
[
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3296484939627762518516890
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| 2025-04-16T21:51:00
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
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DFT-PBE
| -106.156629
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Co32
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[
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data/MD/4357/MD_1024398629573454165794357.json
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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Ir16N16
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IrN
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AB
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[
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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CO_1284879461277992355041890
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AuBaCClCo2CrF2FeHInIr2MnMoN4Pd3PtRhS3VZn3
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data/MD/4357/MD_1024398629573454165794357.json
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PO_3301667700959312346140435
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| 2025-04-16T15:43:22
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
|
DFT-PBE
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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Si32
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Si
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A
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_3291370006145544285815928
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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AlCa2Cl2CuIrKMg2NiPRhRuScSi
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AlCa2Cl2CuIrKMg2NiPRhRuScSi
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A2B2C2DEFGHIJKLM
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[
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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true
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AuClCoCuIrMgMoOPbPdPtRhScSnVZn
|
AuClCoCuIrMgMoOPbPdPtRhScSnVZn
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ABCDEFGHIJKLMNOP
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[
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| 2025-04-16T16:56:02
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 5.286118
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CO_5587613408076441262766010
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H2Ag2CaCuFe2In2K2LiMgMo2Na3Ni2O2Rh2RuSScSiVZn2
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Ag2CaCuFe2H2In2K2LiMgMo2Na3Ni2O2Rh2RuSScSiVZn2
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A3B2C2D2E2F2G2H2I2J2K2LMNOPQRST
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| 20
| 3
|
[
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3333105366852808283122735
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| 2025-04-16T16:45:11
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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DS_vf8hkwxhibio_0
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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A2B
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data/MD/4357/MD_1024398629573454165794357.json
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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Fe10O20
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FeO2
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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Ca16Pd16
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CaPd
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AB
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_3352424847385309554742837
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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DS_vf8hkwxhibio_0
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| 2025-04-16T20:58:52
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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CO_1496909533994835192154179
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AgAlCoIrK2LiMgMo2NaPb2SiSn2
|
AgAlCoIrK2LiMgMo2NaPb2SiSn2
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A2B2C2D2EFGHIJKL
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[
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data/MD/4357/MD_1024398629573454165794357.json
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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F32
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data/MD/4357/MD_1024398629573454165794357.json
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PO_3397699723493188895609983
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DS_vf8hkwxhibio_0
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data/MD/4357/MD_1024398629573454165794357.json
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PO_3400511295889231218987002
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DS_vf8hkwxhibio_0
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Au16Ru16
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AuRu
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AB
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_3403564322733516311583130
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| 2025-04-16T17:52:48
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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[
true,
true,
true
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Ca16Ru16
|
CaRu
|
AB
|
[
"Ca",
"Ru"
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[
0.5,
0.5
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[
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20,
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44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_val_2476"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
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PO_3394671760323294874088149
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| 2025-04-16T16:26:20
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -29.804177
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[
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[] | null | null | null | null | null | null | 5.182367
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CO_8884028498074054435959538
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[
true,
true,
true
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HMnMoNaORhSSn
|
HMnMoNaORhSSn
|
ABCDEFGH
|
[
"H",
"Mn",
"Mo",
"Na",
"O",
"Rh",
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[
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0.125,
0.125,
0.125,
0.125,
0.125
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[
25,
11,
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16,
50,
1,
42,
8
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| 8
| 3
|
[
1,
1,
1
] |
[
"hme21_val_2400"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3389877690380632489231219
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| 2025-04-16T21:22:14
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -120.758484
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[
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[] | null | null | null | null | null | null | 5.642731
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| null |
CO_4845218775192213111033593
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[
true,
true,
true
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Al8K8N8Si8
|
AlKNSi
|
ABCD
|
[
"Al",
"K",
"N",
"Si"
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[
0.25,
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7,
7,
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7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14
] | 32
| 4
| 3
|
[
1,
1,
1
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[
"hme21_val_2095"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_3429629483724650255247301
|
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| 2025-04-16T19:49:36
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -17.468815
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[
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[
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[] | null | null | null | null | null | null | 2.579965
| 1.345918
| null |
CO_2923560734373962277083745
|
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[
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[
true,
true,
true
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AuK2MoPb2RhZn
|
AuK2MoPb2RhZn
|
A2B2CDEF
|
[
"Au",
"K",
"Mo",
"Pb",
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[
0.125,
0.25,
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0.25,
0.125,
0.125
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[
19,
19,
45,
79,
30,
42,
82,
82
] | 8
| 6
| 3
|
[
1,
1,
1
] |
[
"hme21_val_2155"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3429949180486589474934850
|
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| 2025-04-16T21:30:02
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -120.682142
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[
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[
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[] | null | null | null | null | null | null | 3.812277
| 2.059827
| null |
CO_4985602989038260601450808
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[
true,
true,
true
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Al8Co8K8Ru8
|
AlCoKRu
|
ABCD
|
[
"Al",
"Co",
"K",
"Ru"
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[
0.25,
0.25,
0.25,
0.25
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27,
27,
27,
27,
27,
27,
27,
19,
19,
19,
19,
19,
19,
19,
19
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_val_865"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3445278377731522758103984
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| 2025-04-16T17:13:46
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -116.922765
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[] | null | null | null | null | null | null | 8.671663
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CO_6502641238568724751355220
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[
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[
true,
true,
true
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N16Zn16
|
NZn
|
AB
|
[
"N",
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[
0.5,
0.5
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 32
| 2
| 3
|
[
1,
1,
1
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[
"hme21_val_902"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3450640929040709792868818
|
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| 2025-04-16T16:31:56
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -120.098265
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[] | null | null | null | null | null | null | 8.639201
| 3.147501
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CO_4809263577660594099859771
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true,
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true
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H2Au2BaCo2Cr2FeIrK3Li2OP2Pt3RhSc2Sn3V2Zn2
|
Au2BaCo2Cr2FeH2IrK3Li2OP2Pt3RhSc2Sn3V2Zn2
|
A3B3C3D2E2F2G2H2I2J2K2L2MNOPQ
|
[
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3,
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26,
77,
15,
15,
27,
27,
23,
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45
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| 17
| 3
|
[
1,
1,
1
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[
"hme21_val_1730"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3463837689475891137988375
|
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| 2025-04-16T21:09:01
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -123.015284
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[
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[
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] |
[] | null | null | null | null | null | null | 4.681616
| 1.888811
| null |
CO_9284980545561393752881116
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true,
true,
true
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Mo8Na8Si8V8
|
MoNaSiV
|
ABCD
|
[
"Mo",
"Na",
"Si",
"V"
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[
0.25,
0.25,
0.25,
0.25
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[
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42,
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23,
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11,
11,
11,
11,
11,
11,
14,
14,
14,
14,
14,
14,
14,
14
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_val_725"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3448646576514927788890489
|
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| 2025-04-17T18:16:17
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -27.835656
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[
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[
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[] | null | null | null | null | null | null | 3.048828
| 1.799815
| null |
CO_7917111563852994632151463
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[
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[
true,
true,
true
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CHBaCuFeIrMnMo
|
BaCCuFeHIrMnMo
|
ABCDEFGH
|
[
"Ba",
"C",
"Cu",
"Fe",
"H",
"Ir",
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[
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0.125,
0.125,
0.125,
0.125,
0.125,
0.125
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[
1,
42,
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25,
26,
29,
56,
77
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| 8
| 3
|
[
1,
1,
1
] |
[
"hme21_val_585"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3453239038715297555102669
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| 2025-04-17T18:26:41
|
DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -144.704591
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[
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0.66479448
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[] | null | null | null | null | null | null | 15.488042
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CO_9806529471617004627455453
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[
4.89185057,
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[
true,
true,
true
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O8P8Pb8Pd8
|
OPPbPd
|
ABCD
|
[
"O",
"P",
"Pb",
"Pd"
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[
0.25,
0.25,
0.25,
0.25
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8,
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15,
15,
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82,
82,
82,
82,
82,
82,
46,
46,
46,
46,
46,
46,
46,
46
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_val_1737"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_3458053071114620239815204
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| 2025-04-16T21:23:51
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -153.575079
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[
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[
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[] | null | null | null | null | null | null | 4.85699
| 1.952344
| null |
CO_3034695161660230908615691
|
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[
true,
true,
true
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Fe16Mn16
|
FeMn
|
AB
|
[
"Fe",
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[
0.5,
0.5
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[
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 32
| 2
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3461266853075341180992352
|
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| 2025-04-16T15:44:12
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -182.72189
|
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[] | null | null | null | null | null | null | 12.510716
| 2.883534
| null |
CO_6193519733449655618592186
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true,
true
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Cr8F8Ru8V8
|
CrFRuV
|
ABCD
|
[
"Cr",
"F",
"Ru",
"V"
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[
0.25,
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0.25
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9,
9,
9,
44,
44,
44,
44,
44,
44,
44,
44
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_val_2374"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_3467091412051001039889753
|
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| 2025-04-16T17:03:14
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -134.601978
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[
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[
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[] | null | null | null | null | null | null | 7.466874
| 2.211698
| null |
CO_4304140446379106365791354
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[
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[
true,
true,
true
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CHAgAuBa2CaClCrCuInMgMnMo3N3NaOPb2PdPt2Rh2S2SiSn
|
AgAuBa2CCaClCrCuHInMgMnMo3N3NaOPb2PdPt2Rh2S2SiSn
|
A3B3C2D2E2F2G2HIJKLMNOPQRSTUVW
|
[
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"N",
"Na",
"O",
"Pb",
"Pd",
"Pt",
"Rh",
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20,
56,
56,
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8,
12,
47,
25,
11
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| 23
| 3
|
[
1,
1,
1
] |
[
"hme21_val_2363"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_3467955788437730193860785
|
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| 2025-04-16T15:44:18
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -22.691453
|
[
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[
-1.47196111,
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[] | null | null | null | null | null | null | 1.951013
| 1.44038
| null |
CO_4476831786737329321640245
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|
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[
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[
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[
true,
true,
true
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BaCoCuF2InRhSn
|
BaCoCuF2InRhSn
|
A2BCDEFG
|
[
"Ba",
"Co",
"Cu",
"F",
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[
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0.25,
0.125,
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0.125
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[
45,
9,
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50,
29,
27,
56,
49
] | 8
| 7
| 3
|
[
1,
1,
1
] |
[
"hme21_val_2040"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_3476702149971373803250237
|
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| 2025-04-16T15:40:19
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -21.35298
|
[
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1.68174524
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[
-0.53219049,
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]
] |
[] | null | null | null | null | null | null | 1.855755
| 0.87415
| null |
CO_4952959279379179750769570
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4952959279379179750769570787149043677837552412603982619961641326712963111473762878827168862061033046479623491491672263125129481901018701578903274693204126
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[
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[
true,
true,
true
] |
AlCaFe3K2N
|
AlCaFe3K2N
|
A3B2CDE
|
[
"Al",
"Ca",
"Fe",
"K",
"N"
] |
[
0.125,
0.125,
0.375,
0.25,
0.125
] |
[
19,
19,
7,
13,
20,
26,
26,
26
] | 8
| 5
| 3
|
[
1,
1,
1
] |
[
"hme21_val_1925"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_3477049956910664324368835
|
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| 2025-04-16T16:05:31
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -157.932295
|
[
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[
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[
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[
0.7744086,
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0.48973612
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[
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[
2.6707782,
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1.77151128
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[
0.6184362,
1.41073649,
0.84672991
],
[
-3.73412313,
0.5230994,
-0.93755086
]
] |
[] | null | null | null | null | null | null | 5.045239
| 1.873175
| null |
CO_1160524700259517461510766
|
11605247002595174615107669241921042041636816034943379839917601948320596967020463973890463402204618426128166182468246483821836209319828161060570681419010539
|
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|
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0
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[
0,
8.8,
0
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[
0,
0,
8.8
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[
[
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8.35776515
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[
6.02864372,
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[
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0.48813882
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[
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7.16646559
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[
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6.91509271
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4.5277115
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6.56960445,
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[
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[
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[
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4.58377718
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[
3.40184064,
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2.91015032
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[
3.74323822,
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[
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4.28440285
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2.55896062
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5.45050977,
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4.2265483
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[
2.56047739,
4.282344,
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[
4.86607871,
4.47861902,
8.15310003
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[
0.78250392,
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5.29192902
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[
6.86145266,
6.86274389,
3.96173765
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[
1.76559363,
6.61655245,
5.23215942
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[
8.2697824,
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5.58604754
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[
3.81985798,
2.18229686,
6.60590269
],
[
2.87464461,
0.07302425,
8.01037697
]
] |
[
true,
true,
true
] |
Al8Ir8Na8Ti8
|
AlIrNaTi
|
ABCD
|
[
"Al",
"Ir",
"Na",
"Ti"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
77,
77,
77,
77,
77,
77,
77,
77,
11,
11,
11,
11,
11,
11,
11,
11,
22,
22,
22,
22,
22,
22,
22,
22
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_val_924"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_3485531982163768996300636
|
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| 2025-04-16T17:47:31
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -198.454194
|
[
[
0.20056649,
0.00005037,
0.44333806
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[
1.58032057,
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0.02645069
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[
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[
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[
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[
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[
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[
1.65569705,
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[
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[
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1.74732884
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[
0.62468629,
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[
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[
1.20655814,
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[
2.95352771,
0.74069448,
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[
0.63481725,
0.40149747,
0.46522564
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[
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5.18721711
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[
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3.58999212
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[
0.38587156,
0.24244753,
0.4123506
],
[
-0.58324812,
1.00324191,
0.54964236
]
] |
[] | null | null | null | null | null | null | 7.364318
| 2.784954
| null |
CO_8867238596768647507961591
|
8867238596768647507961591113677099941377973157393137371811236495899776409920148759071357002136039495214981909703145831210008217173274872196824425093126872
|
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|
[
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[
0,
8.8,
0
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[
0,
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8.8
]
] |
[
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4.66853842
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[
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[
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1.16352324
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[
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[
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[
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6.03519875
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[
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[
3.25909778,
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[
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[
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[
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[
5.64795299,
1.89643476,
3.3124923
],
[
6.45225689,
7.37079816,
4.50776313
]
] |
[
true,
true,
true
] |
Mn16O16
|
MnO
|
AB
|
[
"Mn",
"O"
] |
[
0.5,
0.5
] |
[
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_val_898"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_3498931480514417691685123
|
3498931480514417691685123498660475151491356823444968270926815947657878106399610335021639693883807130537104293140589608923691226648814718830701768132883757
| 2025-04-16T19:02:16
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -29.306829
|
[
[
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1.1079155
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[
1.25725815,
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[
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[
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[
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1.46332512
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[
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[
1.47123061,
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],
[
1.20562031,
1.15047585,
0.02061233
]
] |
[] | null | null | null | null | null | null | 2.788902
| 1.659253
| null |
CO_5295803094912533508851693
|
5295803094912533508851693832674974685330088957262058776821920011360824557149325776104781869932894074071117737846782093881659175269565888158226504862275954
|
13199562980282447210197405664706855599777988137101118313367073379621870888595758739854129121343521501072774144268629870817734447692303523264096619200708384
|
[
[
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0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
4.91588821,
7.4324213,
1.96197021
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[
5.84090232,
5.60037377,
0.27368678
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[
2.86430786,
6.32720493,
2.657116
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[
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1.3071703
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[
5.04480275,
2.68714468,
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[
7.12203342,
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8.20437358
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[
6.07791246,
3.0449115,
5.49437187
],
[
5.05973706,
0.23412022,
8.05528495
]
] |
[
true,
true,
true
] |
HBaF2PtSiSnTi
|
BaF2HPtSiSnTi
|
A2BCDEFG
|
[
"Ba",
"F",
"H",
"Pt",
"Si",
"Sn",
"Ti"
] |
[
0.125,
0.25,
0.125,
0.125,
0.125,
0.125,
0.125
] |
[
9,
9,
50,
56,
14,
22,
78,
1
] | 8
| 7
| 3
|
[
1,
1,
1
] |
[
"hme21_val_257"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_3500051236659393708922254
|
3500051236659393708922254907251149564433369117636170454502256933484529607573078575471829316228602828527477166618520763531991765819328385771443398704680523
| 2025-04-16T16:41:55
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -151.110036
|
[
[
-0.56738774,
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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CuV7
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A7B
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DS_vf8hkwxhibio_0
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Al2Ca4Cu2In2Ir2Mn2N4Na4P2Pb2S4Si2
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AlCa2CuInIrMnN2Na2PPbS2Si
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[
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-16T21:27:46
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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CCaCoKMgPPbZn
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CCaCoKMgPPbZn
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ABCDEFGH
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[
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-16T16:56:16
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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true
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Mg32
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Mg
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A
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[
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| 1
| 3
|
[
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_3512351030203409471510091
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| 2025-04-16T15:45:10
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 3.781196
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CO_1350743940335472303135818
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true,
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true
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Ag16In16
|
AgIn
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AB
|
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47
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3505957871769039708612269
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| 2025-04-16T19:56:48
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -26.65424
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[
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[] | null | null | null | null | null | null | 3.4244
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CO_6126173327034714164529583
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true
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HCaClFeMnOPdRh
|
CaClFeHMnOPdRh
|
ABCDEFGH
|
[
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| 8
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3537494288459265334219569
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| 2025-04-16T18:43:29
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -68.284593
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[] | null | null | null | null | null | null | 11.475225
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CO_1120578896955392316247318
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true,
true,
true
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Cu16F16
|
CuF
|
AB
|
[
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3541831985832508397431671
|
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| 2025-04-16T21:28:46
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -133.783098
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[] | null | null | null | null | null | null | 10.933526
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CO_2421711770678559826500317
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true
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C8Cr8Cu8Fe8
|
CCrCuFe
|
ABCD
|
[
"C",
"Cr",
"Cu",
"Fe"
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[
0.25,
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29,
29,
29,
6,
6,
6,
6,
6,
6,
6,
6
] | 32
| 4
| 3
|
[
1,
1,
1
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[
"hme21_val_1121"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_3522604332585108813028012
|
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| 2025-04-16T15:45:03
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -18.13459
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[
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[] | null | null | null | null | null | null | 2.144613
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CO_1256190983493087818774324
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[
true,
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true
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ClCuFeLiNaNiSV
|
ClCuFeLiNaNiSV
|
ABCDEFGH
|
[
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"Li",
"Na",
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3,
29,
28
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| 8
| 3
|
[
1,
1,
1
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[
"hme21_val_118"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
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PO_3523220315884620234707411
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| 2025-04-16T18:14:48
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -183.104978
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[
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[] | null | null | null | null | null | null | 3.533902
| 1.33534
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CO_1209665074209570430804625
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[
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2.57457957
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[
true,
true,
true
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Cr32
|
Cr
|
A
|
[
"Cr"
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[
1
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[
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24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24
] | 32
| 1
| 3
|
[
1,
1,
1
] |
[
"hme21_val_1027"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_3524630451632423725636493
|
3524630451632423725636493087955167390135806143631237101237845224402284473174579973712197420711786402237979630996561661055938348788479611770702421839630921
| 2025-04-16T18:16:02
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -22.90068
|
[
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[
0.31011822,
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0.41147595
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] |
[] | null | null | null | null | null | null | 4.996988
| 1.86014
| null |
CO_4391458507891309537410840
|
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[
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[
0.18289999,
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[
true,
true,
true
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CAlBa2FeMoNiRu
|
AlBa2CFeMoNiRu
|
A2BCDEFG
|
[
"Al",
"Ba",
"C",
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[
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0.125,
0.125,
0.125,
0.125
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[
44,
42,
56,
56,
28,
6,
13,
26
] | 8
| 7
| 3
|
[
1,
1,
1
] |
[
"hme21_val_2195"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_3532151398202030294562459
|
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| 2025-04-16T17:59:02
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -115.988544
|
[
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[] | null | null | null | null | null | null | 4.166008
| 1.849799
| null |
CO_5731538689682815353415151
|
5731538689682815353415151220452480378019727858038379577743125072978148956249814068673520225072657002080067095624133029787981216409961389612063723624982143
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[
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[
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] |
[
true,
true,
true
] |
Ca16Pd16
|
CaPd
|
AB
|
[
"Ca",
"Pd"
] |
[
0.5,
0.5
] |
[
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_val_2313"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
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