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int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
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| 2025-04-16T16:56:16
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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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Cr28Pb4
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Cr7Pb
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A7B
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4934927791926870757588784
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| 2025-04-16T18:22:38
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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 | 3.398042
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C3HAlClFeNa
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AlC3ClFeHNa
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A3BCDEF
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4925710316163895948328351
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| 2025-04-16T15:14:03
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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 | 4.156898
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CO_1031689247824083914144631
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C3AuBaCu3FIrLiMn4MoNi4PbPd2PtRh2SiSn2TiVZn
|
AuBaC3Cu3FIrLiMn4MoNi4PbPd2PtRh2SiSn2TiVZn
|
A4B4C3D3E2F2G2HIJKLMNOPQRS
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| 19
| 3
|
[
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1005276474946066340671129
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| 2025-04-16T21:43:25
|
DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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In16P16
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InP
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AB
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| 2
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1005401512813643060579179
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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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Li32
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Li
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A
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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_1005596409720442824520693
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| 2025-04-16T18:29:46
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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 | 5.708387
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CO_1213959603120793040721442
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true
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Ba8Mg8Mn8Ni8
|
BaMgMnNi
|
ABCD
|
[
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[
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| 4
| 3
|
[
1,
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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_1003417362088390549576951
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| 2025-04-16T18:28:12
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -75.260233
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Co16Mg16
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CoMg
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AB
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1003974859546622122842965
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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_1951903178454516620029091
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O8Pd8Pt8Ti8
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OPdPtTi
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ABCD
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1004127028079657130314366
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| 2025-04-16T16:03:49
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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 | 4.108854
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CO_2689539901823269823717125
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Cl16K16
|
ClK
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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_1005867448981768289446148
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| 2025-04-16T18:56:45
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DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 8.130168
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Ag4Cr2Ir4K2Li2Na2Pb2Pt4Rh2S4Sn2V2
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Ag2CrIr2KLiNaPbPt2RhS2SnV
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A2B2C2D2EFGHIJKL
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1005879415840122600863303
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| 2025-04-16T21:43:16
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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 | 3.141597
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HAuClMgNaPPdRh
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AuClHMgNaPPdRh
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ABCDEFGH
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1006095127493461594909182
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| 2025-04-17T18:48:22
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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_5619564881361830675954934
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|
BaCl2CoFeHKMoNPbPdRuSSiTi2
|
A2B2CDEFGHIJKLMN
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| 14
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4958733291278534629451549
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| 2025-04-16T17:19:33
|
DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
| -128.854893
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DS_vf8hkwxhibio_0
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Ba2CoZn
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A2BC
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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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DS_vf8hkwxhibio_0
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true
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Fe16Sc16
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FeSc
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AB
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[
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[
0.5,
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|
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1004866092446723855817775
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| 2025-04-16T16:05:18
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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 | 13.052723
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CO_1799355107369664848367647
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true,
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true
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Fe10O20
|
FeO2
|
A2B
|
[
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[
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8
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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_4975959206912011724515373
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| 2025-04-16T18:14:17
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
| -122.606613
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[] | null | null | null | null | null | null | 11.878519
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CO_4700728435601903532328510
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[
true,
true,
true
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H8Ca8Mo8P8
|
CaHMoP
|
ABCD
|
[
"Ca",
"H",
"Mo",
"P"
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[
0.25,
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1,
1,
1,
20,
20,
20,
20,
20,
20,
20,
20
] | 32
| 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_4971362318056603979467894
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| 2025-04-16T19:03:17
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -27.694154
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[
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[
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[] | null | null | null | null | null | null | 2.655967
| 1.752993
| null |
CO_4503113757762548606073942
|
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[
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] |
[
true,
true,
true
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AlIrMoNaRhSSiSn
|
AlIrMoNaRhSSiSn
|
ABCDEFGH
|
[
"Al",
"Ir",
"Mo",
"Na",
"Rh",
"S",
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[
0.125,
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0.125,
0.125,
0.125,
0.125,
0.125,
0.125
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[
14,
45,
50,
13,
77,
11,
16,
42
] | 8
| 8
| 3
|
[
1,
1,
1
] |
[
"hme21_val_1875"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4950565160034573279044031
|
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| 2025-04-16T18:07:48
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -148.437156
|
[
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data/MD/4357/MD_1024398629573454165794357.json
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DS_vf8hkwxhibio_0
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AuCa2NNaSiSnZn
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A2BCDEFG
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DS_vf8hkwxhibio_0
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Al16K16
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AlK
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1006714466223584904273369
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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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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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H4Ba2Co2Ir2N2O2P2Pd2Pt4Rh4S6
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BaCoH2IrNOPPdPt2Rh2S3
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A3B2C2D2EFGHIJK
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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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DFT-PBE
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C2Ba2Ca2Cr2K2Mg2Mo4Ni2O2Pd2Pt4Rh4Si2
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BaCCaCrKMgMo2NiOPdPt2Rh2Si
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A2B2C2DEFGHIJKLM
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| 13
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1009678573307645553268757
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| 2025-04-16T18:52:57
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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 | 4.02059
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AlCuMoOPtTiVZn
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AlCuMoOPtTiVZn
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ABCDEFGH
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| 8
| 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_1009800621050877815166177
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| 2025-04-16T18:01:59
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
| -150.607588
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AgAu2Ca3ClCr2CuF2Mn2NP2Pb2PtRu2S2Sc2Si3SnTiV
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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In28Mg4
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In7Mg
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A7B
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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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[] | null | null | null | null | null | null | 7.840529
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CO_1507302193181682811090576
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Ag16S16
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AgS
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AB
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4433054465524525467539830
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| 2025-04-16T17:44:01
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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_6897970883507512186901492
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Cr16P16
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CrP
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AB
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4441748580748252008196089
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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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CHCa2FInLi2MgN2RuScSnTiV
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CCa2FHInLi2MgN2RuScSnTiV
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A2B2C2DEFGHIJKLM
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[
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-17T17:45:49
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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 | 3.923327
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CO_8165808833594678220988436
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Cu16F16
|
CuF
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AB
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| 2
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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_1008778953855229619471727
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| 2025-04-16T15:43:19
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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_4446298427757802349178351
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[
true,
true,
true
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F8Mg8Ni8S8
|
FMgNiS
|
ABCD
|
[
"F",
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"S"
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[
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9,
9,
9,
9,
12,
12,
12,
12,
12,
12,
12,
12
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_val_967"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4992084663251261649609375
|
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| 2025-04-16T21:09:01
|
DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -60.255571
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[] | null | null | null | null | null | null | 6.203546
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CO_1090914008496559319390319
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[
true,
true,
true
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CAgAlAuBaClF2FeKNi2PdRhRuSn
|
AgAlAuBaCClF2FeKNi2PdRhRuSn
|
A2B2CDEFGHIJKLMN
|
[
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"C",
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"K",
"Ni",
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0.0625,
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6,
44,
79,
26,
46,
9,
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13,
47,
50
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| 14
| 3
|
[
1,
1,
1
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[
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] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1011886649395068475690180
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| 2025-04-16T17:42:42
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -23.656886
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[] | null | null | null | null | null | null | 10.542774
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CO_9641044266058140444881478
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[
true,
true,
true
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CKMgN2RhScZn
|
CKMgN2RhScZn
|
A2BCDEFG
|
[
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[
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0.125
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[
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7,
30,
21,
12,
19,
6,
45
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| 7
| 3
|
[
1,
1,
1
] |
[
"hme21_val_2396"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_1012320346131944412417434
|
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| 2025-04-16T16:04:50
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -77.959551
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[
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[] | null | null | null | null | null | null | 3.801058
| 1.704903
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CO_1083792229230588653263444
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[
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[
true,
true,
true
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Co2N4Ni4Pd2Sc4
|
CoN2Ni2PdSc2
|
A2B2C2DE
|
[
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"N",
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[
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46,
46,
7,
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7,
27,
27,
21,
21,
21,
21
] | 16
| 5
| 3
|
[
1,
1,
1
] |
[
"hme21_val_502"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_1013065283629518467572606
|
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| 2025-04-16T20:09:39
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -59.509348
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[
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[] | null | null | null | null | null | null | 4.177995
| 2.03134
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CO_6210680087098394724971697
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[
true,
true,
true
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Cu8K8Mn8Ni8
|
CuKMnNi
|
ABCD
|
[
"Cu",
"K",
"Mn",
"Ni"
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[
0.25,
0.25,
0.25,
0.25
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25,
25,
25,
25,
25,
19,
19,
19,
19,
19,
19,
19,
19
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_val_2032"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4442026347029139348624006
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| 2025-04-16T18:15:45
|
DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -75.381343
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[] | null | null | null | null | null | null | 11.061988
| 3.090184
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CO_8627046204064613884149202
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[
true,
true,
true
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CoCrFKMgMoNOP2PbPtRuSVZn
|
CoCrFKMgMoNOP2PbPtRuSVZn
|
A2BCDEFGHIJKLMNO
|
[
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"F",
"K",
"Mg",
"Mo",
"N",
"O",
"P",
"Pb",
"Pt",
"Ru",
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[
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0.125,
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0.0625,
0.0625,
0.0625,
0.0625,
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82,
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30,
44,
24,
42,
78,
19,
27,
16,
12,
8,
23
] | 16
| 15
| 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_4462666372820732221507208
|
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| 2025-04-16T20:22:20
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -27.648692
|
[
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[
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[] | null | null | null | null | null | null | 6.8269
| 2.269984
| null |
CO_5614832442695282663976267
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[
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[
true,
true,
true
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InNa2OPd2ScSi
|
InNa2OPd2ScSi
|
A2B2CDEF
|
[
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"O",
"Pd",
"Sc",
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[
0.125,
0.25,
0.125,
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0.125,
0.125
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[
21,
49,
11,
11,
8,
46,
46,
14
] | 8
| 6
| 3
|
[
1,
1,
1
] |
[
"hme21_val_1031"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4473570225976478454629611
|
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| 2025-04-16T17:41:42
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -37.681008
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[
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[
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[] | null | null | null | null | null | null | 2.802135
| 1.329432
| null |
CO_1443019238365541257462831
|
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[
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[
true,
true,
true
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Ca16Li16
|
CaLi
|
AB
|
[
"Ca",
"Li"
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[
0.5,
0.5
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[
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3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_val_1316"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_4472503064195246519324862
|
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| 2025-04-16T17:32:02
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -108.572523
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[
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[
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]
] |
[] | null | null | null | null | null | null | 4.771563
| 1.599318
| null |
CO_2265150392518344709740424
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Ba4Co28
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BaCo7
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A7B
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| 3
|
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1014235020953989376545330
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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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AlBaCoFNPV2
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AlBaCoFNPV2
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A2BCDEFG
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| 3
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[
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1
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[
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PO_1014286741131971938999168
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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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V32
|
V
|
A
|
[
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| 1
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[
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| null | null | null |
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PO_1051147206040817590547384
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| 2025-04-16T15:09:30
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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 | 9.393394
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CO_3858575153609932041854054
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Ni16Pb16
|
NiPb
|
AB
|
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[
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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_1013560634009052054218072
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| 2025-04-16T18:23:00
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -117.853491
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DS_vf8hkwxhibio_0
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HAlBaCaFeInIrKMo2NNiPPdPtSi
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AlBaCaFeHInIrKMo2NNiPPdPtSi
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A2BCDEFGHIJKLMNO
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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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H2Al2Cl2In2Mo2Na2O2P2Pt2Rh2S2Si2Sn2V2Zn4
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AlClHInMoNaOPPtRhSSiSnVZn2
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1050780400178178548655206
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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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DS_vf8hkwxhibio_0
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C2AgAu2Ba2Ca2ClCo2Cu2IrLiMnN2NaNiOPPdPt2Ru2SSnTiZn
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AgAu2Ba2C2Ca2ClCo2Cu2IrLiMnN2NaNiOPPdPt2Ru2SSnTiZn
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A2B2C2D2E2F2G2H2I2JKLMNOPQRSTUVW
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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CO_4106017981899602122165490
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Mo8Ru8Ti8Zn8
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MoRuTiZn
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ABCD
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30
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| 4
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[
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PO_4525849975994749947517734
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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 | 7.176062
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CO_1876420706052952451149894
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C2HAl3AuCl2CoCrCu2Li2MoN2NaNi2OP2Rh2RuScSiTi2V
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Al3AuC2Cl2CoCrCu2HLi2MoN2NaNi2OP2Rh2RuScSiTi2V
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A3B2C2D2E2F2G2H2I2J2KLMNOPQRSTU
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| 21
| 3
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[
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4492843013789340007514281
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| 2025-04-16T20:19:02
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -130.963692
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[] | null | null | null | null | null | null | 8.217922
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CO_1297430874957368365848249
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CHAlCa2Cr3CuF3Fe2IrMg3N3NaNi3OPbPd3Rh2
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AlCCa2Cr3CuF3Fe2HIrMg3N3NaNi3OPbPd3Rh2
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A3B3C3D3E3F3G2H2I2JKLMNOPQ
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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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DFT-PBE
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Au8Cu8K8Sn8
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AuCuKSn
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ABCD
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[
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| null | null | null |
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PO_1051651672402824540356059
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| 2025-04-16T16:30:10
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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 | 11.454191
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CO_3725659544691405777158336
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Ir32
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Ir
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A
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| 1
| 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_4531794084332105111059300
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| 2025-04-16T18:59:53
|
DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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[
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[] | null | null | null | null | null | null | 3.764708
| 1.84903
| null |
CO_7763588757068663902693733
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[
6.45353482,
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] |
[
true,
true,
true
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Mn32
|
Mn
|
A
|
[
"Mn"
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[
1
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[
25,
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25,
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25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 32
| 1
| 3
|
[
1,
1,
1
] |
[
"hme21_val_417"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1052569413098756851791347
|
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| 2025-04-16T16:23:41
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -25.712286
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[
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[
0.26897716,
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[] | null | null | null | null | null | null | 1.08201
| 0.61378
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CO_5210942709062831630914119
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[
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[
true,
true,
true
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AlCrInMgMnSiSnTi
|
AlCrInMgMnSiSnTi
|
ABCDEFGH
|
[
"Al",
"Cr",
"In",
"Mg",
"Mn",
"Si",
"Sn",
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[
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0.125,
0.125,
0.125,
0.125,
0.125,
0.125
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[
22,
14,
24,
50,
13,
49,
25,
12
] | 8
| 8
| 3
|
[
1,
1,
1
] |
[
"hme21_val_1471"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4535290802591079684972697
|
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| 2025-04-16T18:46:05
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -20.945649
|
[
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[
-0.63418651,
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]
] |
[] | null | null | null | null | null | null | 3.160322
| 1.459468
| null |
CO_1193663718948364863245519
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[
2.43026863,
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] |
[
true,
true,
true
] |
Al2ClCuFeRuScZn
|
Al2ClCuFeRuScZn
|
A2BCDEFG
|
[
"Al",
"Cl",
"Cu",
"Fe",
"Ru",
"Sc",
"Zn"
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[
0.25,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125
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[
29,
13,
13,
17,
30,
21,
44,
26
] | 8
| 7
| 3
|
[
1,
1,
1
] |
[
"hme21_val_1272"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4545517142083443565596762
|
454551714208344356559676207306773967064188778778519105310360376149000436074919902750076510792501469988002786357222783031964042581163130298696556629843560
| 2025-04-16T17:08:48
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -202.395697
|
[
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[
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5.92020031
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[
1.39273305,
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-1.37484416
]
] |
[] | null | null | null | null | null | null | 13.166753
| 5.48511
| null |
CO_7382197368246520406250774
|
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[
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[
3.35481379,
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]
] |
[
true,
true,
true
] |
Ir16N16
|
IrN
|
AB
|
[
"Ir",
"N"
] |
[
0.5,
0.5
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[
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_val_496"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4539713311194070702547981
|
4539713311194070702547981083279695000211886592518809520475407259146698389305620400098858080375776834792942307492809822187303503272235338184684316428630079
| 2025-04-16T18:30:32
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -138.69439
|
[
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[
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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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A2B
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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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AuIrMn2NaNiRhSc
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AuIrMn2NaNiRhSc
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A2BCDEFG
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1053842073486917358098364
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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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BaCuP2
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A2BC
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DS_vf8hkwxhibio_0
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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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C2H2Ag4Al2Au2Ca2Ir2P4Rh4S2Ti2V2Zn2
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Ag2AlAuCCaHIrP2Rh2STiVZn
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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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CO_3417589791586636477546215
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H8Mo8Ti8Zn8
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HMoTiZn
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ABCD
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| 4
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4549529644646176122657841
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| 2025-04-16T15:09:28
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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_7740932198502099522510032
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H2Cl4Cr2Fe2Li6Mg2Mo2O4S2Sn2Ti2Zn2
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Cl2CrFeHLi3MgMoO2SSnTiZn
|
A3B2C2DEFGHIJKL
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| 12
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4549980547531769357643876
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| 2025-04-16T15:44:09
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
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DFT-PBE
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CO_5924928013951600227106191
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Ba2Ca2Cr2Cu2Fe2Mn2O2Ti2
|
BaCaCrCuFeMnOTi
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ABCDEFGH
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[
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| 8
| 3
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[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1056036680613854589061146
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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_4739493415744692888111485
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true,
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CH2Al3Au2Ba2CaCrFIn2Mn3Mo3NaOPtRhRu2SSi2SnTi
|
Al3Au2Ba2CCaCrFH2In2Mn3Mo3NaOPtRhRu2SSi2SnTi
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A3B3C3D2E2F2G2H2I2JKLMNOPQRST
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| 20
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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_4574010040427592879562274
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| 2025-04-16T15:42:57
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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 | 7.56602
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CO_2087768824533387857464608
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Au16Ti16
|
AuTi
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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_1054399534289466457245421
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| 2025-04-16T21:26:02
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -160.164292
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AlAuH2Ir4K2Mn2MoN2NaNiPPb3PdPt2RhRu3SiVZn2
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A4B3C3D2E2F2G2H2I2JKLMNOPQRS
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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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DFT-PBE
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Fe8K8O8Rh8
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FeKORh
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ABCD
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| 4
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4589817042224631848145142
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| 2025-04-16T18:58:19
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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 | 2.904904
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CO_1266797254125419962287846
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Al4Mg28
|
AlMg7
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A7B
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| 2
| 3
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4563115354431381932175230
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| 2025-04-16T17:55:11
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -22.791157
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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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CHAlCa2Cr3CuF3Fe2IrMg3N3NaNi3OPbPd3Rh2
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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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_5923951973619477564293809
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Al16K16
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AB
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1055191172550690262052889
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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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[
6.14569956,
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[
true,
true,
true
] |
F8In16Ir8
|
FIn2Ir
|
A2BC
|
[
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"In",
"Ir"
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[
0.25,
0.5,
0.25
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[
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49,
49,
49,
49,
49,
77,
77,
77,
77,
77,
77,
77,
77
] | 32
| 3
| 3
|
[
1,
1,
1
] |
[
"hme21_val_695"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1016920238167490682492898
|
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| 2025-04-17T17:56:16
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -110.876601
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[
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[
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[] | null | null | null | null | null | null | 12.552193
| 5.246789
| null |
CO_6498795973010070234328601
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[
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[
true,
true,
true
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C2H2F4Fe2In2Ir2K2Mo2Na2O2P2Pt2Sc4V2
|
CF2FeHInIrKMoNaOPPtSc2V
|
A2B2CDEFGHIJKLMN
|
[
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"K",
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11,
78,
78,
1,
1,
6,
6,
23,
23,
49,
49
] | 32
| 14
| 3
|
[
1,
1,
1
] |
[
"hme21_val_2204"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1016909312748936203231521
|
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| 2025-04-16T16:50:04
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -68.386351
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[
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[
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1.1818305
]
] |
[] | null | null | null | null | null | null | 4.8226
| 2.236586
| null |
CO_3379566787896862190533575
|
3379566787896862190533575165752951951959868026089988616601395819443471853163709721982177766168727637260067673940576033624124752710763688824563175305423405
|
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[
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[
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[
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0.15368101
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[
true,
true,
true
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CAl2AuCaClCoCrCuKNaOPPt2Ru
|
Al2AuCCaClCoCrCuKNaOPPt2Ru
|
A2B2CDEFGHIJKLMN
|
[
"Al",
"Au",
"C",
"Ca",
"Cl",
"Co",
"Cr",
"Cu",
"K",
"Na",
"O",
"P",
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] |
[
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0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.125,
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78,
78,
15,
13,
13,
20,
29,
27,
79,
19,
24,
8,
11
] | 16
| 14
| 3
|
[
1,
1,
1
] |
[
"hme21_val_1095"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1057541677508266959065341
|
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| 2025-04-16T17:44:01
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -83.697373
|
[
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[
-0.28411573,
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] |
[] | null | null | null | null | null | null | 9.322219
| 2.423672
| null |
CO_5058305930780148193166748
|
5058305930780148193166748092433645413973243340850010986803126301241472392720212669506145966583882984821556838995488353475168115613416029085032745067868562
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[
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[
true,
true,
true
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Co8Cu8Ni8Sc8
|
CoCuNiSc
|
ABCD
|
[
"Co",
"Cu",
"Ni",
"Sc"
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[
0.25,
0.25,
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21,
21,
21,
21,
21,
29,
29,
29,
29,
29,
29,
29,
29
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_val_2274"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4594270421347246213851602
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| 2025-04-16T19:01:13
|
DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -95.144595
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[] | null | null | null | null | null | null | 4.169548
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CO_1025771756364643010148755
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[
true,
true,
true
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Cu8In8Mo8Sn8
|
CuInMoSn
|
ABCD
|
[
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"In",
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"Sn"
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[
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49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29
] | 32
| 4
| 3
|
[
1,
1,
1
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[
"hme21_val_825"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4600303716815892788978132
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| 2025-04-16T17:02:50
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -110.267117
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[] | null | null | null | null | null | null | 6.657778
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CO_5314857300617811304011945
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true
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Ag2Al6Ca4Co2Cu2Mo2P2Pb2Pd2Rh2Sn2V2Zn2
|
AgAl3Ca2CoCuMoPPbPdRhSnVZn
|
A3B2CDEFGHIJKLM
|
[
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"Cu",
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"P",
"Pb",
"Pd",
"Rh",
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"V",
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82,
82,
46,
46,
23,
23,
15,
15,
42,
42
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| 13
| 3
|
[
1,
1,
1
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[
"hme21_val_1388"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4602373308585311249871058
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| 2025-04-16T21:52:07
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
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DFT-PBE
| -70.984708
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[
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[
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2.294593,
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[] | null | null | null | null | null | null | 5.734287
| 2.024409
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CO_6342564872503272993458444
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CuKLiS
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1017646971894971468169160
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DS_vf8hkwxhibio_0
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Ag4F6K4N2Na2Ni2S2Sc2Si2Sn2Zn4
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Ag2F3K2NNaNiSScSiSnZn2
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A3B2C2D2EFGHIJK
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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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DFT-PBE
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[] | null | null | null | null | null | null | 4.325723
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CO_7217945207783903062407829
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Ag2AlBa2CCa2ClCrFFe2In3Ir2Li2MgMnNa2NiPdRu2Sc2Sn2
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1017788639201508846186761
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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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AuCoNaO
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ABCD
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1056761220960695576631550
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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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K16S16
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KS
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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_4607089481931424162213017
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| 2025-04-16T17:15:37
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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 | 7.040162
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CO_5998279306080247716713678
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Ca16Mo16
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CaMo
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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_4607031413143481884198862
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| 2025-04-17T18:26:41
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
| -133.501665
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Al16V16
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AlV
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AB
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[
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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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