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DS_vf8hkwxhibio_0
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VASP 5.4.4
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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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DS_vf8hkwxhibio_0
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DS_vf8hkwxhibio_0
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[] | null | null | null | null | null | null | 4.891238
| 1.940728
| null |
CO_3832188142423617529159143
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true
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H8Cr8O8Ti8
|
CrHOTi
|
ABCD
|
[
"Cr",
"H",
"O",
"Ti"
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[
0.25,
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0.25
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22,
22,
22,
24,
24,
24,
24,
24,
24,
24,
24
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_val_749"
] | 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_1027515415380184501348003
|
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| 2025-04-16T17:43:54
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -122.013406
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[] | null | null | null | null | null | null | 8.320652
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| null |
CO_7631801842189966007023524
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[
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[
true,
true,
true
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CHAg2AlCa3ClCoCrCu3FeKMnN2Ni3OPRhRu2SSc2SiSn
|
Ag2AlCCa3ClCoCrCu3FeHKMnN2Ni3OPRhRu2SSc2SiSn
|
A3B3C3D2E2F2G2HIJKLMNOPQRSTUV
|
[
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"Mn",
"N",
"Ni",
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"Rh",
"Ru",
"S",
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0.03125,
0.03125,
0.0625,
0.03125,
0.0625,
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44,
7,
7,
26,
17,
8,
45,
25,
15,
50,
14,
6,
19
] | 32
| 22
| 3
|
[
1,
1,
1
] |
[
"hme21_val_147"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_1027501292535301985591811
|
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| 2025-04-16T18:59:11
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -11.085325
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[
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[
0.58821548,
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[] | null | null | null | null | null | null | 1.772264
| 0.86633
| null |
CO_1332246193756213564240896
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|
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[
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[
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] |
[
true,
true,
true
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Cu2FInLiNiSn2
|
Cu2FInLiNiSn2
|
A2B2CDEF
|
[
"Cu",
"F",
"In",
"Li",
"Ni",
"Sn"
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[
0.25,
0.125,
0.125,
0.125,
0.125,
0.25
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[
9,
50,
50,
3,
29,
29,
28,
49
] | 8
| 6
| 3
|
[
1,
1,
1
] |
[
"hme21_val_991"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_1073164808192910297838051
|
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| 2025-04-16T16:57:14
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -148.576018
|
[
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[
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] |
[] | null | null | null | null | null | null | 6.300022
| 2.856418
| null |
CO_5640362623328088887676736
|
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|
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DS_vf8hkwxhibio_0
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DS_vf8hkwxhibio_0
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true
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Au16V16
|
AuV
|
AB
|
[
"Au",
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[
0.5,
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79,
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| 2
| 3
|
[
1,
1,
1
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[
"hme21_val_516"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1073327047625604177467461
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| 2025-04-16T21:13:01
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DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
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[] | null | null | null | null | null | null | 8.404291
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CO_1220804952346063208553063
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true
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Al2Au2Ba3CaCrF2FeInIr2KLiMgNa2Ni2P2PtRu3Sc2SiSn
|
Al2Au2Ba3CaCrF2FeInIr2KLiMgNa2Ni2P2PtRu3Sc2SiSn
|
A3B3C2D2E2F2G2H2I2J2KLMNOPQRST
|
[
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20,
78,
14,
50
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| 20
| 3
|
[
1,
1,
1
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[
"hme21_val_307"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_5053730414621436479402662
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| 2025-04-16T20:28:32
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -129.933221
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[
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[
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[] | null | null | null | null | null | null | 2.081703
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CO_1056817398043075067541348
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[
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true,
true
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Au8Mg8Ti8V8
|
AuMgTiV
|
ABCD
|
[
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[
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79,
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79,
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79,
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79
] | 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_5033164428103115922025002
|
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| 2025-04-16T21:57:13
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -111.828975
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[
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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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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 7.828872
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| null |
CO_7249902560737758072363522
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true
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C2Au2Ba2Cl4Fe4Mg2Mo2Ni2Rh4Ru2Si4Sn2
|
AuBaCCl2Fe2MgMoNiRh2RuSi2Sn
|
A2B2C2D2EFGHIJKL
|
[
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"C",
"Cl",
"Fe",
"Mg",
"Mo",
"Ni",
"Rh",
"Ru",
"Si",
"Sn"
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[
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28,
28,
79,
79,
14,
14,
14,
14,
50,
50
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| 12
| 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_1076110165382833385717946
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| 2025-04-16T19:57:28
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DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -84.363949
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[] | null | null | null | null | null | null | 7.054711
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CO_7505749826063910430549653
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[
true,
true,
true
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Pb16Sn16
|
PbSn
|
AB
|
[
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[
0.5,
0.5
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50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 32
| 2
| 3
|
[
1,
1,
1
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[
"hme21_val_189"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1028624700322700935549789
|
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| 2025-04-16T17:47:42
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -28.087741
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[
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[
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[] | null | null | null | null | null | null | 2.349054
| 1.243984
| null |
CO_6706050588304123929913264
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[
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[
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[
true,
true,
true
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InNa2OPd2ScSi
|
InNa2OPd2ScSi
|
A2B2CDEF
|
[
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[
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[
21,
49,
11,
11,
8,
46,
46,
14
] | 8
| 6
| 3
|
[
1,
1,
1
] |
[
"hme21_val_1032"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1075529567423789061185041
|
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| 2025-04-17T17:56:16
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -145.856802
|
[
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] |
[] | null | null | null | null | null | null | 7.559471
| 3.468306
| null |
CO_6832767230079353146113742
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DS_vf8hkwxhibio_0
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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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DFT-PBE
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K7Mg
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A7B
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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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DFT-PBE
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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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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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DS_vf8hkwxhibio_0
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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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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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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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DS_vf8hkwxhibio_0
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DS_vf8hkwxhibio_0
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DFT-PBE
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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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Cr8Pt8Si8V8
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CrPtSiV
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ABCD
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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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H16Pb16
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HPb
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AB
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[
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_5160574325825153126302917
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DS_vf8hkwxhibio_0
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CO_2559122464854837834563971
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Al2Ca2Cl2Co2F2Mo2Pb4Pt2Rh6Ru4S2Sc2
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AlCaClCoFMoPb2PtRh3Ru2SSc
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A3B2C2DEFGHIJKL
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1079395642766457149088722
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| 2025-04-16T21:52:07
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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 | 4.737331
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CO_8128404407024556197934505
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Cl4F4Mg4Mo4Ru4Sc4Ti4V4
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ClFMgMoRuScTiV
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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_1030311105973494806277163
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| 2025-04-16T16:02:27
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -61.24695
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[
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[] | null | null | null | null | null | null | 5.809274
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CO_2421603804972225576527216
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[
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true,
true
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Ag2Au4Cu2F2In2Sc2Ti2
|
AgAu2CuFInScTi
|
A2BCDEFG
|
[
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29
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| 7
| 3
|
[
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1,
1
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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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DS_vf8hkwxhibio_0
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VASP 5.4.4
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true,
true
] |
Mg16Ni16
|
MgNi
|
AB
|
[
"Mg",
"Ni"
] |
[
0.5,
0.5
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[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_val_2172"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_5141741807103057387919866
|
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| 2025-04-16T21:51:46
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -115.248327
|
[
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-1.63668852
],
[
2.16284048,
-7.12255981,
0.85448315
]
] |
[] | null | null | null | null | null | null | 7.492588
| 2.883645
| null |
CO_1335865249290494249864074
|
13358652492904942498640741692191732813934515855791020961098785304589109195733072693439087082219770967151879881889090824898830481595057589510066119193862563
|
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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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6.42748005
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[
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0.00506774,
1.6586504
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[
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[
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2.84384505
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[
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3.26660074
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[
1.21547554,
7.60483812,
3.42558621
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[
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6.58168359
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5.92451666,
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[
1.74791126,
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[
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[
4.01136217,
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4.09683402
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[
5.91478501,
8.53788962,
3.35296949
],
[
5.39612058,
2.34114531,
1.80097016
]
] |
[
true,
true,
true
] |
Cr8Mg8O8Zn8
|
CrMgOZn
|
ABCD
|
[
"Cr",
"Mg",
"O",
"Zn"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
24,
24,
24,
24,
24,
24,
24,
24,
12,
12,
12,
12,
12,
12,
12,
12,
8,
8,
8,
8,
8,
8,
8,
8
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_val_950"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5139893791647928195112790
|
5139893791647928195112790788860825710979196584815822116147533815365176723809800494703633761313822347554356859776478237953266421027115644329090468356449009
| 2025-04-16T20:25:58
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -77.798185
|
[
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0.77316311,
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0.25307233
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[
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[
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2.53788619,
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[
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[
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1.10708926
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[
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[
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[
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1.32352583,
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[
-0.820798,
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-0.52095892
]
] |
[] | null | null | null | null | null | null | 3.821311
| 1.695767
| null |
CO_6737671689543106504172041
|
673767168954310650417204104153468067830735897403997531109506686362454718756812594815201230093776041353971514546957294722854498429405549120460607043852505
|
5713011513245926563532927971661229071867276683820624057266292330726494363407951205018714266630789495468328478328547552436824006477882476351361556813028586
|
[
[
7,
0,
0
],
[
0,
7,
0
],
[
0,
0,
7
]
] |
[
[
0.7719418,
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6.89911992
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[
2.67883469,
1.72048247,
1.16607323
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[
5.62928093,
0.77468272,
0.08588608
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[
2.22113108,
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2.95331253
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[
4.05705559,
3.33974333,
5.90969197
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[
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2.79826246,
1.16428284
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[
3.53943436,
3.32701341,
0.4319959
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[
5.09607203,
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4.09747919
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[
6.98506599,
6.38945083,
5.29144035
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[
1.89317891,
4.50535848,
6.31226127
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[
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6.443738,
3.72089543
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[
4.49286201,
4.80280507,
2.69427004
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[
0.98963417,
2.53442588,
3.85922264
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[
3.79710583,
0.39804163,
0.05076414
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[
2.51211121,
4.95206831,
3.29972629
],
[
4.51932299,
5.8164925,
1.06357496
]
] |
[
true,
true,
true
] |
HAlAuClFFe2InIrMn2N2OPPb
|
AlAuClFFe2HInIrMn2N2OPPb
|
A2B2C2DEFGHIJKLM
|
[
"Al",
"Au",
"Cl",
"F",
"Fe",
"H",
"In",
"Ir",
"Mn",
"N",
"O",
"P",
"Pb"
] |
[
0.0625,
0.0625,
0.0625,
0.0625,
0.125,
0.0625,
0.0625,
0.0625,
0.125,
0.125,
0.0625,
0.0625,
0.0625
] |
[
9,
26,
26,
15,
77,
17,
1,
13,
79,
49,
7,
7,
82,
8,
25,
25
] | 16
| 13
| 3
|
[
1,
1,
1
] |
[
"hme21_val_1891"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5136065428564325178033898
|
5136065428564325178033898536957297399316173109969016518212322488378183573282870047971652688949952488299282018894460031457077512910215612894199924365011078
| 2025-04-16T18:16:20
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -157.117322
|
[
[
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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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[
0.26320824,
1.31053328,
0.91841905
],
[
0.68805278,
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]
] |
[] | null | null | null | null | null | null | 10.789662
| 2.800708
| null |
CO_8430133655005279891311178
|
8430133655005279891311178698052940213615823467780210125731931595640289889176516291651846362735873154408501816813350909801988846854048634662918478937816626
|
1542441932359084468750032664548601210774678396207837379891043187271347978437274272324727457027471048418075222171534164675766975863717394860280094913800979
|
[
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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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2.38126451
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[
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[
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[
3.65821289,
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[
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[
1.44474202,
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[
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[
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[
4.61098009,
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[
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[
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[
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[
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[
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3.7255592
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[
2.10107066,
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5.09424423
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[
3.77954632,
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6.62026376
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[
1.49027014,
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5.68451118
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[
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6.91723534,
7.77288873
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[
0.09089476,
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1.92819185
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[
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[
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[
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[
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[
2.15396887,
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0.21479022
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[
1.1696681,
2.66347426,
2.20507998
],
[
1.39300568,
6.61386282,
1.27808657
]
] |
[
true,
true,
true
] |
F16V16
|
FV
|
AB
|
[
"F",
"V"
] |
[
0.5,
0.5
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_val_2052"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1081760217507795837948213
|
10817602175077958379482138884025041652026196296156511682412287136650741951313310549072108171426226846206401645724204398816040680927436812807553828791914456
| 2025-04-16T17:54:28
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -133.04713
|
[
[
2.28931755,
0.12043401,
0.72691181
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[
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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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VASP 5.4.4
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DFT-PBE
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AgCaCr2FFeInLiMoNiRuScSiSnVZn
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AgCaCr2FFeInLiMoNiRuScSiSnVZn
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A2BCDEFGHIJKLMNO
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[
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-16T21:30:02
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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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CO_7786969104216215079703981
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Fe10O20
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FeO2
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A2B
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[
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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_1082195072669617957561223
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| 2025-04-16T18:36:30
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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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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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Cr8Ir8Sc8Si8
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CrIrScSi
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ABCD
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[
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14
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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_1082803836412978108985989
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| 2025-04-17T18:26:41
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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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F32
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F
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A
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| 1
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[
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| 2025-04-16T18:35:23
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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 | 4.124186
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CO_5806259286431943476028170
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C2Ag2Ba2Cu2In2Ir4K2Mo4Ni4O2S2Sc2Sn2
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AgBaCCuInIr2KMo2Ni2OSScSn
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A2B2C2DEFGHIJKLM
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| 13
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1082981741117261056159554
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| 2025-04-16T16:00:44
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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_3980168079891448286903555
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true
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Mg16O16
|
MgO
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AB
|
[
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| 2
| 3
|
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1,
1,
1
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[
"hme21_val_1179"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1082950021819038918022446
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| 2025-04-16T21:27:46
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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 | 9.197823
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CO_9542596421004829373317569
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true
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CBa2CaCl2Co3CrF3InMgMnNNaOP2Pb2Pd2PtRhSScSiTiZn
|
Ba2CCaCl2Co3CrF3InMgMnNNaOP2Pb2Pd2PtRhSScSiTiZn
|
A3B3C2D2E2F2G2HIJKLMNOPQRSTUVW
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82,
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| 23
| 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_5178936201518391027666657
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| 2025-04-17T18:06:06
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -14.190882
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[
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[] | null | null | null | null | null | null | 1.983008
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CO_1303962760734870153752274
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[
true,
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true
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ClCuFeLiNaNiSV
|
ClCuFeLiNaNiSV
|
ABCDEFGH
|
[
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3,
29,
28
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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_5179568595722712130237056
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| 2025-04-16T20:14:25
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -48.95372
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[
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[] | null | null | null | null | null | null | 9.01812
| 2.941324
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CO_4223344905443733622058864
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true,
true,
true
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HAgBaCu2IrK3P2SSc2SnZn
|
AgBaCu2HIrK3P2SSc2SnZn
|
A3B2C2D2EFGHIJK
|
[
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15,
47,
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30,
56,
50,
77
] | 16
| 11
| 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_5190483147967124043456550
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| 2025-04-16T21:51:46
|
DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -152.093155
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Ag2C4CaFeH2MgMn2NNaNiOPPb2PdRh2Ru3SSi2Ti2V
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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C2Au2Cl4Co2Cr2Cu2F2In2Ir2Li2N2Pt2S2Sc2V2
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AuCCl2CoCrCuFInIrLiNPtSScV
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A2BCDEFGHIJKLMNO
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[
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-16T16:24:37
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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 | 7.286619
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CO_7941510865218091296991713
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K8Pd8Rh8Ru8
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KPdRhRu
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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_5195104256022558608706502
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| 2025-04-16T21:09:01
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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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DS_vf8hkwxhibio_0
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DFT-PBE
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CHCoCuFIrMnNNa2NiPb2RhRuTi
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CCoCuFHIrMnNNa2NiPb2RhRuTi
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A2B2CDEFGHIJKLMN
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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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DFT-PBE
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DS_vf8hkwxhibio_0
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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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data/MD/4357/MD_1024398629573454165794357.json
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DS_vf8hkwxhibio_0
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CO_5314633269668180821640967
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true
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Ba16N16
|
BaN
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AB
|
[
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_5204648186722623725796773
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| 2025-04-16T19:57:32
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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 | 7.316368
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CO_9222916775280743782445975
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true
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AgBaCo2FFe3In2KLi3Mn2NNaO3P3PdRhRuSSi2Ti2
|
AgBaCo2FFe3In2KLi3Mn2NNaO3P3PdRhRuSSi2Ti2
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A3B3C3D3E2F2G2H2I2JKLMNOPQRS
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[
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22,
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44,
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| 19
| 3
|
[
1,
1,
1
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[
"hme21_val_544"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1085348093059253148593520
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| 2025-04-16T15:41:03
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -140.598094
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[
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[] | null | null | null | null | null | null | 3.009704
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CO_1014267744609274413442797
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[
true,
true,
true
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Cr8Na8P8Si8
|
CrNaPSi
|
ABCD
|
[
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"P",
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[
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15,
15,
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15,
15,
15,
15,
15
] | 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_5216438096077047395195488
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| 2025-04-16T21:14:40
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -31.746405
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[
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[
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] |
[] | null | null | null | null | null | null | 6.474068
| 2.955257
| null |
CO_8042094309814876556144968
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AlF2IrN2RhRu
|
AlF2IrN2RhRu
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A2B2CDEF
|
[
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77,
45
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| 6
| 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_5220116191335706045755334
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| 2025-04-16T17:11:08
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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 | 8.868142
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| null |
CO_1308030266525312813022543
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[
true,
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true
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Cu16Zn16
|
CuZn
|
AB
|
[
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[
0.5,
0.5
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29,
29,
29,
29,
29,
29,
29,
29
] | 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_5224872757575550089252258
|
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| 2025-04-16T21:22:14
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -52.845433
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[
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[
1.09295981,
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1.56362291
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] |
[] | null | null | null | null | null | null | 2.913889
| 1.739019
| null |
CO_2409735479350318604995914
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[
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2.49750949
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[
true,
true,
true
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Ca2ClCoCu2FIrK2MgMoNiRuScSn
|
Ca2ClCoCu2FIrK2MgMoNiRuScSn
|
A2B2C2DEFGHIJKLM
|
[
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"F",
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"K",
"Mg",
"Mo",
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[
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0.0625,
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29,
42,
9,
27,
44,
20,
20,
21,
50,
77
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| 13
| 3
|
[
1,
1,
1
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[
"hme21_val_1641"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1032611433076420563020648
|
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| 2025-04-16T16:09:58
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -141.151023
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[
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[
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] |
[] | null | null | null | null | null | null | 4.372774
| 1.880227
| null |
CO_1338044466561831398022634
|
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|
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[
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[
true,
true,
true
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Mn16Pb16
|
MnPb
|
AB
|
[
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[
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82,
82,
82,
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82,
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| 2
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1032743505297734837302406
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| 2025-04-16T21:31:28
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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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Au16Sc16
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AuSc
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AB
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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_5231389563321595773258942
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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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[] | null | null | null | null | null | null | 13.787647
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CO_4428396545088717661891795
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F16Pt16
|
FPt
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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_5222562871553781572043165
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| 2025-04-16T21:21:56
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
| -26.081458
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[] | null | null | null | null | null | null | 2.022302
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CO_1269429854611098751134463
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AlBaCaCrMgMoRuV
|
AlBaCaCrMgMoRuV
|
ABCDEFGH
|
[
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[
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56
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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_5222014946409613553991066
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| 2025-04-16T20:15:15
|
DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
| -134.173756
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Au16V16
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AuV
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AB
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1087756008449871755599985
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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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Fe32
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Fe
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PO_1087678267452946126178899
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| 2025-04-16T21:43:25
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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_8999117837730908454037120
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InNa2OPd2ScSi
|
InNa2OPd2ScSi
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A2B2CDEF
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| 6
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_5250532148665785406470714
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| 2025-04-16T15:42:26
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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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Co8Cu8Ni8Sc8
|
CoCuNiSc
|
ABCD
|
[
"Co",
"Cu",
"Ni",
"Sc"
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[
0.25,
0.25,
0.25,
0.25
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[
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27,
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21,
21,
21,
21,
21,
21,
21,
21,
29,
29,
29,
29,
29,
29,
29,
29
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_val_2272"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_5248500931079636469635881
|
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| 2025-04-17T17:56:16
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -158.581209
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[
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[] | null | null | null | null | null | null | 9.978332
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| null |
CO_9445385633933196539087599
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[
2.9967395,
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7.26322696
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[
true,
true,
true
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Ir4Si28
|
IrSi7
|
A7B
|
[
"Ir",
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[
0.125,
0.875
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[
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14,
14,
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14,
14,
14,
14,
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14,
14,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
77,
77,
77,
77
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_val_470"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_5256095857545040509975693
|
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| 2025-04-16T16:32:22
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -125.167165
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[
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[] | null | null | null | null | null | null | 7.729786
| 3.567863
| null |
CO_4342738893324718061113903
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4342738893324718061113903460268394789031776691561587501197169321886443630111499395991870848215552445037092379676273039680405758815436031163789087063098369
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[
true,
true,
true
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C8Au8Mg8Mo8
|
AuCMgMo
|
ABCD
|
[
"Au",
"C",
"Mg",
"Mo"
] |
[
0.25,
0.25,
0.25,
0.25
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42,
42,
42,
42,
42,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_val_2004"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_5254738261574518559863245
|
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| 2025-04-16T16:07:25
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -54.074389
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[
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[
0.07382999,
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] |
[] | null | null | null | null | null | null | 8.373644
| 2.767279
| null |
CO_2529991790121814627416453
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DS_vf8hkwxhibio_0
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[
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1.80829334
]
] |
[
true,
true,
true
] |
Ag2Fe2In2Ir2K4Li4O2Rh2Ru4Sn2Ti4Zn2
|
AgFeInIrK2Li2ORhRu2SnTi2Zn
|
A2B2C2D2EFGHIJKL
|
[
"Ag",
"Fe",
"In",
"Ir",
"K",
"Li",
"O",
"Rh",
"Ru",
"Sn",
"Ti",
"Zn"
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[
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0.0625,
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0.125,
0.0625,
0.0625,
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22,
22,
26,
26,
77,
77,
45,
45,
30,
30,
50,
50
] | 32
| 12
| 3
|
[
1,
1,
1
] |
[
"hme21_val_2099"
] | 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_1086367465203588043454568
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| 2025-04-16T21:43:16
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -132.274166
|
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[
1.60292824,
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[] | null | null | null | null | null | null | 14.845961
| 4.456175
| null |
CO_1229159907124042871997270
|
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[
3.45281288,
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2.24618258
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] |
[
true,
true,
true
] |
C2AgAlAuBaClCo2Cu2Ir3KLi2MoNNaPb4Pt2Rh2Ru2ScTi
|
AgAlAuBaC2ClCo2Cu2Ir3KLi2MoNNaPb4Pt2Rh2Ru2ScTi
|
A4B3C2D2E2F2G2H2I2JKLMNOPQRST
|
[
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"Ba",
"C",
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"Ir",
"K",
"Li",
"Mo",
"N",
"Na",
"Pb",
"Pt",
"Rh",
"Ru",
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"Ti"
] |
[
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47,
56,
45,
45,
13,
42,
17,
19,
11,
22
] | 32
| 20
| 3
|
[
1,
1,
1
] |
[
"hme21_val_1076"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1033501644616416867460082
|
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| 2025-04-16T21:38:17
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -22.522474
|
[
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[
0.2897307,
0.13422795,
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]
] |
[] | null | null | null | null | null | null | 1.277757
| 0.506332
| null |
CO_9675750503648616153646692
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[
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[
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] |
[
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[
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8.42113448
],
[
3.50321294,
0.78396868,
5.84189461
]
] |
[
true,
true,
true
] |
FeMnMoOPbSnZn2
|
FeMnMoOPbSnZn2
|
A2BCDEFG
|
[
"Fe",
"Mn",
"Mo",
"O",
"Pb",
"Sn",
"Zn"
] |
[
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.25
] |
[
8,
30,
30,
82,
26,
42,
50,
25
] | 8
| 7
| 3
|
[
1,
1,
1
] |
[
"hme21_val_938"
] | 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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