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DS_ok9dbnj53zih_0
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A12B4C
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DS_ok9dbnj53zih_0
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DFT-PBE
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Ag4OPd12
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Ag4OPd12
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A12B4C
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DS_ok9dbnj53zih_0
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Quantum ESPRESSO
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DFT-PBE
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OOs4Ru12
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OOs4Ru12
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A12B4C
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data/MD/9706/MD_4984148203575716799799706.json
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DS_ok9dbnj53zih_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
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[
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Ir3ORe13
|
Ir3ORe13
|
A13B3C
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/8578/MD_1217517789308997390668578.json
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PO_4949287180251960707817478
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| 2025-04-17T17:45:49
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.734328
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CO_8172722372683529187024360
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Au2OPt14
|
Au2OPt14
|
A14B2C
|
[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/8123/MD_1225212167737013135508123.json
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PO_1005347044823314339932089
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| 2025-04-17T18:26:41
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -7.023014
| null | null | null | null |
CO_1183041374504484094860590
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[
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15.850520475756207
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] |
[
true,
true,
true
] |
Cu12Mo4O
|
Cu12Mo4O
|
A12B4C
|
[
"Cu",
"Mo",
"O"
] |
[
0.7058823529411765,
0.23529411764705882,
0.058823529411764705
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[
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29,
29,
42,
29,
29,
29,
42,
29,
29,
29,
42,
29,
29,
29,
42,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_574"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/1984/MD_7686703676679898659241984.json
| null |
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|
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PO_1005515652755350017458760
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| 2025-04-16T17:20:23
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.821455
| null | null | null | null |
CO_1065558281928787078009450
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[
0,
0,
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] |
[
true,
true,
true
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Au4ORh12
|
Au4ORh12
|
A12B4C
|
[
"Au",
"O",
"Rh"
] |
[
0.23529411764705882,
0.058823529411764705,
0.7058823529411765
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[
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45,
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45,
45,
45,
45,
45,
45,
45,
45,
79,
79,
79,
79,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_5"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/8831/MD_9135504649364959310308831.json
| null |
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|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1003458410718499370611057
|
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| 2025-04-16T21:12:08
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.438713
| null | null | null | null |
CO_1012932836751306850999446
|
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[
0,
0,
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] |
[
true,
true,
true
] |
Cr2OPt14
|
Cr2OPt14
|
A14B2C
|
[
"Cr",
"O",
"Pt"
] |
[
0.11764705882352941,
0.058823529411764705,
0.8235294117647058
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[
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78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
24,
24,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_147"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/0599/MD_1117686003396517844630599.json
| null |
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|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_4947624019316708230144511
|
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| 2025-04-16T21:12:08
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -5.905064
| null | null | null | null |
CO_5119126016801301719434687
|
5119126016801301719434687298838709391057647808160478229347099931335681482127711819677426874896587787952402128629368592844343456425140211905701153599995104
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[
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1.051668063906749e-15,
15.998128241367224
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] |
[
true,
true,
true
] |
ORe13Rh3
|
ORe13Rh3
|
A13B3C
|
[
"O",
"Re",
"Rh"
] |
[
0.058823529411764705,
0.7647058823529411,
0.17647058823529413
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[
75,
75,
75,
45,
75,
75,
75,
45,
75,
75,
75,
45,
75,
75,
75,
75,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_474"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/9432/MD_2843930647462973415419432.json
| null |
{"id": "MD_2843930647462973415419432", "hash": "2843930647462973415419432096248512465731076117676069554967684075665741403597837182745561591954058012584854611213357904488317276988790137178072769721694217"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1008000976303370494006470
|
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| 2025-04-17T18:06:06
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -7.06287
| null | null | null | null |
CO_3403866617484979663230662
|
3403866617484979663230662143808019707054185091600074122126614593900459280045022114975544202989343454407954605546933913887215867721307087430544575974720047
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[
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[
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[
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[
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[
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14.705050764605666
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[
4.412174486033416,
2.547370127222992,
16.505050764605667
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] |
[
true,
true,
true
] |
Au12OTi4
|
Au12OTi4
|
A12B4C
|
[
"Au",
"O",
"Ti"
] |
[
0.7058823529411765,
0.058823529411764705,
0.23529411764705882
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[
79,
79,
79,
22,
79,
79,
79,
22,
79,
79,
79,
22,
79,
79,
79,
22,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_564"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/7603/MD_1070316811338950398427603.json
| null |
{"id": "MD_1070316811338950398427603", "hash": "10703168113389503984276031976722138490505581278298700699336185635504456742124284132645099890216042055491073823950007585740018288884713127138387276763724171"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1007059467783714017610935
|
10070594677837140176109354203058785123344923910765406380000104213262077724884536836691037773761708216014265032003514046666000585757436979599856049047875604
| 2025-04-16T21:28:46
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.943876
| null | null | null | null |
CO_2400658889600459322400159
|
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[
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In3OPt13
|
In3OPt13
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A13B3C
|
[
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[
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78,
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0
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/5465/MD_1561310464484488137215465.json
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PO_1009412376709741155661548
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DS_ok9dbnj53zih_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
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[] |
[] | null | null | null | null | -6.378678
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CO_1732846301991904311541616
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[
true,
true,
true
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ORe13Ti3
|
ORe13Ti3
|
A13B3C
|
[
"O",
"Re",
"Ti"
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[
0.058823529411764705,
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75,
75,
75,
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75,
75,
75,
75,
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[
0,
0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/1017/MD_7183920028565733983041017.json
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PO_1009984400193931137200805
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| 2025-04-16T21:44:51
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -6.299996
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CO_2688790683304235289332315
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[
true,
true,
true
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OPd12Ti4
|
OPd12Ti4
|
A12B4C
|
[
"O",
"Pd",
"Ti"
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[
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46,
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46,
22,
8
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[
0,
0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/4900/MD_1370029702743069654114900.json
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PO_4470692370221751899404855
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| 2025-04-16T22:03:29
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.009195
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CO_7237976388651121595026959
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[
true,
true,
true
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Ir12OPt4
|
Ir12OPt4
|
A12B4C
|
[
"Ir",
"O",
"Pt"
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[
0.7058823529411765,
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77,
78,
77,
77,
77,
78,
77,
77,
77,
78,
8
] | 17
| 3
| 0
|
[
0,
0,
0
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[
"tinnet_O_596"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/9765/MD_4883010302927893585719765.json
| null |
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PO_4476521058083991400564965
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| 2025-04-16T15:42:27
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -6.512225
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CO_2341436948977658351222930
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[
true,
true,
true
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Fe4OW12
|
Fe4OW12
|
A12B4C
|
[
"Fe",
"O",
"W"
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[
0.23529411764705882,
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26,
26,
26,
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74,
74,
74,
74,
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] | 17
| 3
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|
[
0,
0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/6944/MD_1227045203598968405756944.json
| null |
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{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_4461508503811428265145694
|
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| 2025-04-16T21:29:37
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.728237
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CO_4625433006304507884324299
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[
true,
true,
true
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OPt4Rh12
|
OPt4Rh12
|
A12B4C
|
[
"O",
"Pt",
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[
0.058823529411764705,
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/2751/MD_1324407971876100593642751.json
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PO_1013345377451043113431100
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DS_ok9dbnj53zih_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
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[] |
[] | null | null | null | null | -4.077585
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CO_7121089500239067526057043
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[
true,
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true
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Ni4ORh12
|
Ni4ORh12
|
A12B4C
|
[
"Ni",
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[
0.23529411764705882,
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/3046/MD_3503931433127830389313046.json
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PO_1013934724852861582027189
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DS_ok9dbnj53zih_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.863577
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CO_3574155783286098177879114
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[
true,
true,
true
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Cu14Ni2O
|
Cu14Ni2O
|
A14B2C
|
[
"Cu",
"Ni",
"O"
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[
0.8235294117647058,
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28,
28,
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| 3
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[
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0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/2882/MD_4950879158395186083442882.json
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PO_1015600621577016230439414
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| 2025-04-16T20:29:09
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.807104
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CO_9176243140440482247446976
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[
true,
true,
true
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Co4Ir12O
|
Co4Ir12O
|
A12B4C
|
[
"Co",
"Ir",
"O"
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[
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77,
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| 3
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[
0,
0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/7470/MD_5170166801033509819707470.json
| null |
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PO_4537158795651093914653731
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| 2025-04-17T18:37:27
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.680215
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CO_3317705035288534858715259
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[
true,
true,
true
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Ni12OV4
|
Ni12OV4
|
A12B4C
|
[
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"O",
"V"
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[
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/5410/MD_6055749069744951270085410.json
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PO_1053505992435116932597025
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| 2025-04-16T21:37:22
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.310186
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CO_5857091588862698661973151
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[
true,
true,
true
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Ir4OPd12
|
Ir4OPd12
|
A12B4C
|
[
"Ir",
"O",
"Pd"
] |
[
0.23529411764705882,
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46,
46,
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77,
77,
77,
77,
8
] | 17
| 3
| 0
|
[
0,
0,
0
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[
"tinnet_O_21"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/4923/MD_3966558211385853495294923.json
| null |
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PO_4544479673157992280643804
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| 2025-04-16T16:23:19
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.916668
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CO_3694666599387291717383625
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[
true,
true,
true
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Mn4ORh12
|
Mn4ORh12
|
A12B4C
|
[
"Mn",
"O",
"Rh"
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[
0.23529411764705882,
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45,
45,
25,
45,
45,
45,
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45,
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45,
25,
8
] | 17
| 3
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|
[
0,
0,
0
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[
"tinnet_O_725"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/9976/MD_4960796778518677817679976.json
| null |
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PO_4542896315798002475518982
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| 2025-04-16T20:36:03
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -6.546711
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CO_1212950411703812599090607
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[
true,
true,
true
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Mo4OTi12
|
Mo4OTi12
|
A12B4C
|
[
"Mo",
"O",
"Ti"
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[
0.23529411764705882,
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22,
22,
22,
22,
22,
22,
22,
42,
42,
42,
42,
8
] | 17
| 3
| 0
|
[
0,
0,
0
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[
"tinnet_O_37"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/1960/MD_9816502962709654491731960.json
| null |
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PO_1016136524231914512773564
|
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| 2025-04-16T19:02:01
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -6.724741
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CO_9740123060493476517093418
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[
true,
true,
true
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Mo4Ni12O
|
Mo4Ni12O
|
A12B4C
|
[
"Mo",
"Ni",
"O"
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[
0.23529411764705882,
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[
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42,
28,
28,
28,
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28,
28,
28,
42,
8
] | 17
| 3
| 0
|
[
0,
0,
0
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[
"tinnet_O_629"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/6224/MD_9272045709742149665826224.json
| null |
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|
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PO_4592713305332319714135816
|
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| 2025-04-16T16:09:32
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.916364
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CO_5887280636585320095127624
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[
true,
true,
true
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Ni4OPd12
|
Ni4OPd12
|
A12B4C
|
[
"Ni",
"O",
"Pd"
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[
0.23529411764705882,
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46,
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46,
28,
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] | 17
| 3
| 0
|
[
0,
0,
0
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[
"tinnet_O_646"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/4777/MD_7937420513418512553594777.json
| null |
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|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_4570511566758532300354124
|
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| 2025-04-16T20:18:09
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.504069
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CO_1450357396439912623866732
|
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[
true,
true,
true
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Ni4ORu12
|
Ni4ORu12
|
A12B4C
|
[
"Ni",
"O",
"Ru"
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[
0.23529411764705882,
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28,
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44,
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] | 17
| 3
| 0
|
[
0,
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0
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[
"tinnet_O_337"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/7942/MD_7971475950494948577287942.json
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DS_ok9dbnj53zih_0
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Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_1720869151731277926243039
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Ir4OPd12
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Ir4OPd12
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A12B4C
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/7645/MD_9574799409028717164367645.json
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PO_1017531975996787021150411
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DS_ok9dbnj53zih_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_3260438370771343624207669
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OPt12W4
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OPt12W4
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A12B4C
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/0063/MD_4563246947139630905110063.json
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PO_1056738852899020692563097
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DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_2548004355731340319773679
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Ir4OPd12
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Ir4OPd12
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A12B4C
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/2690/MD_6606511776886854253842690.json
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PO_1059085458784275950776232
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| 2025-04-16T21:43:25
|
DS_ok9dbnj53zih_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.166624
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CO_4455530372953253835681284
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[
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Au12OZr4
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Au12OZr4
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A12B4C
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/4339/MD_8367215768043293550444339.json
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PO_4628085196234717698338695
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| 2025-04-16T15:43:22
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.028347
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CO_8397954950536650113446027
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[
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Cu4OPt12
|
Cu4OPt12
|
A12B4C
|
[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/3278/MD_7192881459203307322873278.json
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PO_4638142272228812709652795
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| 2025-04-16T16:29:01
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.838084
| null | null | null | null |
CO_7936873764686132118380204
|
7936873764686132118380204587524800299864865524228623310699962322978591753472269941115299937517074343927349934639348531764848154554940553254494546354304772
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5061466711417699426463080039275941468041759190954050811007543985033215947920974233635641061083091955857407951564259639456984004551359577730039145868471585
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[
0,
0,
15.407357216442016
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] |
[
true,
true,
true
] |
Cr4Ni12O
|
Cr4Ni12O
|
A12B4C
|
[
"Cr",
"Ni",
"O"
] |
[
0.23529411764705882,
0.7058823529411765,
0.058823529411764705
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[
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28,
28,
28,
28,
28,
28,
28,
24,
24,
24,
24,
28,
28,
28,
28,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_235"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/9979/MD_2195791745489201409269979.json
| null |
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|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_4638943576234716366215019
|
4638943576234716366215019194227925552554810547647724336031337772521048677798338478394493227627450859312757841052089839744839854105690501610950927748031237
| 2025-04-16T17:30:41
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -5.436712
| null | null | null | null |
CO_1768806350675533702439147
|
1768806350675533702439147668138367942250215807870780755636624845377648570199939510444150119049760101336729566983905196341489913957514770203222975969347962
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[
4.079837262681995,
2.3554951418593153,
15.962346351442765
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] |
[
true,
true,
true
] |
OOs2Rh14
|
OOs2Rh14
|
A14B2C
|
[
"O",
"Os",
"Rh"
] |
[
0.058823529411764705,
0.11764705882352941,
0.8235294117647058
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[
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
76,
76,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_175"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/4001/MD_1257687262986750319794001.json
| null |
{"id": "MD_1257687262986750319794001", "hash": "12576872629867503197940015682429856953005815045167846826271424900989051407535292535032338870857215618829566184321579338195125157722885878443207421198597368"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_4663382965210726101843692
|
4663382965210726101843692053218622412640639839092168119316444427217042527372280311799671134139130626973069776226729897592089812736846111897049645179948396
| 2025-04-16T21:27:46
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.903143
| null | null | null | null |
CO_9671165541414684751281964
|
9671165541414684751281964872190036808456577470413248167035584602067171257458373889894666048450161328151906524076990329426056754955625870694613469961940574
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[
-1.3867918067049285,
2.401993868733178,
16.09386461179896
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] |
[
true,
true,
true
] |
Ag4ORh12
|
Ag4ORh12
|
A12B4C
|
[
"Ag",
"O",
"Rh"
] |
[
0.23529411764705882,
0.058823529411764705,
0.7058823529411765
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[
45,
45,
45,
47,
45,
45,
45,
47,
45,
45,
45,
47,
45,
45,
45,
47,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_727"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/7119/MD_1089502573965771669987119.json
| null |
{"id": "MD_1089502573965771669987119", "hash": "10895025739657716699871198082532286533494808065022395415390466263123771133238188174258699019386654646084830660198183933674263755976030220538801017016141236"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1060881955478450458789583
|
10608819554784504587895839368000161458426471255280046201407840294762698187261105179156088597319150100448804293935108209767210673724225739398689336924672297
| 2025-04-16T15:09:28
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.701039
| null | null | null | null |
CO_2668798590180080221595929
|
2668798590180080221595929122350125891710592888606196574272579189101052548663801059841382760291653809524821327659362609241736713219598144518389268661731775
|
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[
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[
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14.303081288994704
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[
0,
0,
16.103081288994705
]
] |
[
true,
true,
true
] |
Ir13Nb3O
|
Ir13Nb3O
|
A13B3C
|
[
"Ir",
"Nb",
"O"
] |
[
0.7647058823529411,
0.17647058823529413,
0.058823529411764705
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[
77,
77,
77,
41,
77,
77,
77,
41,
77,
77,
77,
41,
77,
77,
77,
77,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_381"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/9577/MD_7058185273500935692739577.json
| null |
{"id": "MD_7058185273500935692739577", "hash": "7058185273500935692739577234254309686140120070789242738984566800747358039628054837623487699624855986644197758066330755419412469851553403135892336895988428"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1062011888954009579319712
|
10620118889540095793197124442796414712204855443391012310814217854750647198757656131420609281529604642666475397298735490913533640043783989887418023700944265
| 2025-04-16T21:28:46
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -6.224756
| null | null | null | null |
CO_8055888535893739140656777
|
8055888535893739140656777407203988790858806021914896178732170431030542442733504973153313679087233430998420171277849606495250992929283625244447840296908389
|
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|
[
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0
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[
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[
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[
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14.408270419841124
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[
4.230434383443316,
2.442442430070047,
16.208270419841124
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] |
[
true,
true,
true
] |
Mo2OPt14
|
Mo2OPt14
|
A14B2C
|
[
"Mo",
"O",
"Pt"
] |
[
0.11764705882352941,
0.058823529411764705,
0.8235294117647058
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[
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
42,
42,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_162"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/2395/MD_4683458087810091776102395.json
| null |
{"id": "MD_4683458087810091776102395", "hash": "4683458087810091776102395679864524042103313398157435505851655389900531096594172519843910445709605973555303389079911423975858653927036898343754827100754142"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1060375479516605920394531
|
10603754795166059203945312187904311274733144076866052928440368953053720377725818443792798439148096638905058878883823970788339445070908891456153421743207480
| 2025-04-16T19:04:33
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -6.105817
| null | null | null | null |
CO_3050006359706330856790340
|
3050006359706330856790340954079238968358062768379000619268725172976047613545787104181171804840324769579419287236223492187847612914556281443491562931567732
|
4446739904022461587340945701875088893651383984226777562592040138969973785542799092297952570629670413443366813625620436600428556415002181969517231597473186
|
[
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0
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[
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[
[
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[
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[
true,
true,
true
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ORe13W3
|
ORe13W3
|
A13B3C
|
[
"O",
"Re",
"W"
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[
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75,
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75,
74,
75,
75,
75,
74,
75,
75,
75,
75,
8
] | 17
| 3
| 0
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[
0,
0,
0
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[
"tinnet_O_480"
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/5148/MD_7129671759383287173845148.json
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PO_4692289744177764840078478
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| 2025-04-17T17:45:49
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -6.326366
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CO_1100747396991480433614871
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[
true,
true,
true
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Mn3ORe13
|
Mn3ORe13
|
A13B3C
|
[
"Mn",
"O",
"Re"
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[
0.17647058823529413,
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75,
75,
75,
25,
75,
75,
75,
25,
75,
75,
75,
75,
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] | 17
| 3
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|
[
0,
0,
0
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[
"tinnet_O_467"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/3470/MD_9077831280089770663503470.json
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PO_1021501284510501219299234
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| 2025-04-16T20:09:39
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.128176
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CO_2240776210117616760622668
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[
true,
true,
true
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Cd2OPt14
|
Cd2OPt14
|
A14B2C
|
[
"Cd",
"O",
"Pt"
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[
0.11764705882352941,
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[
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78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
48,
48,
8
] | 17
| 3
| 0
|
[
0,
0,
0
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[
"tinnet_O_146"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/2296/MD_3948660439050528288962296.json
| null |
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PO_1063335083890339605006829
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| 2025-04-16T21:51:46
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.126346
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CO_3682191943646606825206491
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[
true,
true,
true
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OPt12Zn4
|
OPt12Zn4
|
A12B4C
|
[
"O",
"Pt",
"Zn"
] |
[
0.058823529411764705,
0.7058823529411765,
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[
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78,
78,
78,
30,
78,
78,
78,
30,
78,
78,
78,
30,
8
] | 17
| 3
| 0
|
[
0,
0,
0
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[
"tinnet_O_681"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/5133/MD_1287480920426150812305133.json
| null |
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|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1062339905050319651071362
|
10623399050503196510713624733504653032330570760770089775145628055038900757178028456986492939968892143386013232838312180719887846680000689377056007334161079
| 2025-04-16T16:08:14
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.750986
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CO_1121371034550966797403454
|
11213710345509667974034547506670239784010379414253185752097711147770491085520291954851587265789285710851133400814409316816545695149155425167387691942456379
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[
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] |
[
true,
true,
true
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Cr4ORu12
|
Cr4ORu12
|
A12B4C
|
[
"Cr",
"O",
"Ru"
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[
0.23529411764705882,
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[
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44,
44,
24,
24,
24,
24,
44,
44,
44,
44,
8
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| 3
| 0
|
[
0,
0,
0
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[
"tinnet_O_330"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/0519/MD_9580102003679868499070519.json
| null |
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|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_4695758610725414325149574
|
4695758610725414325149574072578494646717490349505247389142898457142235987729228257350812970410601196667361624752735118803984927401149419066462815887004240
| 2025-04-16T18:23:00
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.94196
| null | null | null | null |
CO_1311415420709460556704884
|
13114154207094605567048844452854093711566508722261969506381275836613122807442505311940884123029909468222886878110007407172560667444711780686292670116661002
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Ni12ORh4
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Ni12ORh4
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A12B4C
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/7842/MD_6725748325998141214027842.json
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DS_ok9dbnj53zih_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_4682654197612605636254956
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OPt12Ta4
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OPt12Ta4
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A12B4C
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/4888/MD_1031827911840266472184888.json
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PO_1022943280308501216361853
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DS_ok9dbnj53zih_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
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Nb4OOs12
|
Nb4OOs12
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A12B4C
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[
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/7171/MD_3131867779544934691097171.json
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PO_1022389128416873511251787
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| 2025-04-16T15:42:56
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DS_ok9dbnj53zih_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
[] | null | null | null | null | -4.297658
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CO_3051717330812415097806214
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[
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true
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ORh12Ru4
|
ORh12Ru4
|
A12B4C
|
[
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/2273/MD_1044456329913419392092273.json
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PO_1065464974059887836843584
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| 2025-04-16T21:23:51
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.260281
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CO_2095251282623816658313176
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OPt14Rh2
|
OPt14Rh2
|
A14B2C
|
[
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/3288/MD_6955899952935599659393288.json
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PO_4751081375049925026581619
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|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.470223
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CO_1639774181834761315651090
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Ni12OZn4
|
Ni12OZn4
|
A12B4C
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[
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30,
28,
28,
28,
28,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_244"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/3302/MD_1179711867641173398603302.json
| null |
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PO_1066293266858456995609465
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| 2025-04-16T19:57:50
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.176389
| null | null | null | null |
CO_9216791013237003866046312
|
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[
0,
0,
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] |
[
true,
true,
true
] |
Au12Hf4O
|
Au12Hf4O
|
A12B4C
|
[
"Au",
"Hf",
"O"
] |
[
0.7058823529411765,
0.23529411764705882,
0.058823529411764705
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[
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79,
79,
79,
79,
79,
79,
79,
72,
72,
72,
72,
79,
79,
79,
79,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_187"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/5782/MD_8952949437487082058235782.json
| null |
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|
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PO_4791925869989043237555216
|
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| 2025-04-16T18:29:46
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -6.48744
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CO_2737803976134728039024217
|
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[
0,
0,
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] |
[
true,
true,
true
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Mo16O
|
Mo16O
|
A16B
|
[
"Mo",
"O"
] |
[
0.9411764705882353,
0.058823529411764705
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[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
8
] | 17
| 2
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_531"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/7619/MD_6906434141674931800927619.json
| null |
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|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_4790692928485851837668797
|
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| 2025-04-16T17:14:02
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.008318
| null | null | null | null |
CO_3327296894922540088631074
|
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|
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[
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2.211245637444763,
15.554347140425453
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] |
[
true,
true,
true
] |
Cu12Ni4O
|
Cu12Ni4O
|
A12B4C
|
[
"Cu",
"Ni",
"O"
] |
[
0.7058823529411765,
0.23529411764705882,
0.058823529411764705
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[
29,
29,
29,
28,
29,
29,
29,
28,
29,
29,
29,
28,
29,
29,
29,
28,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_576"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/1137/MD_6230211861324670716821137.json
| null |
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|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1069428849453751929780248
|
10694288494537519297802485727050920215682556042947327632550064045787817536463959819267256577156977346103833820851989524459412685590803237236036765673752626
| 2025-04-16T17:45:43
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.187708
| null | null | null | null |
CO_2447298406717569868730853
|
2447298406717569868730853383283214787748746270693314331227665679576050887309253618157766138788785101442014774259126339032280291417113451544120671618534499
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[
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[
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[
4.118164821770061,
2.3776235684161917,
16.024934993344186
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] |
[
true,
true,
true
] |
Fe2Ir14O
|
Fe2Ir14O
|
A14B2C
|
[
"Fe",
"Ir",
"O"
] |
[
0.11764705882352941,
0.8235294117647058,
0.058823529411764705
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[
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
26,
26,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_132"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/7292/MD_4253966476881008303557292.json
| null |
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|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1025779753942450111638186
|
10257797539424501116381864820798102373300028064147749606411269133982125077385668931933594708350911587482270926471065153700259388902715172126456505226180380
| 2025-04-16T21:13:01
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.925674
| null | null | null | null |
CO_4993707110590330160041235
|
4993707110590330160041235644767573922849578572830155290989126745836020972808243076883106232366571246244345252452495047058647095083344170969418316325937858
|
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[
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[
0,
0,
16.13837205662282
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] |
[
true,
true,
true
] |
OPd12V4
|
OPd12V4
|
A12B4C
|
[
"O",
"Pd",
"V"
] |
[
0.058823529411764705,
0.7058823529411765,
0.23529411764705882
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[
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46,
46,
46,
46,
46,
46,
23,
23,
23,
23,
46,
46,
46,
46,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_275"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/5964/MD_9573165665670546328295964.json
| null |
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|
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|
PO_1026765918077299126881595
|
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| 2025-04-16T20:11:06
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -6.952665
| null | null | null | null |
CO_6407528312755138895201923
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[
0,
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[
true,
true,
true
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OPt12V4
|
OPt12V4
|
A12B4C
|
[
"O",
"Pt",
"V"
] |
[
0.058823529411764705,
0.7058823529411765,
0.23529411764705882
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[
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78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
23,
23,
23,
23,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_102"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/1359/MD_8229155720625434454761359.json
| null |
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|
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PO_1072855891234095530225133
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10728558912340955302251331182319646546437707892237228331176616077962798795328897099704971425828474738916197557614719082253331010019204353767710922858891973
| 2025-04-16T20:12:06
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.459454
| null | null | null | null |
CO_9166481438260319977827692
|
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[
0,
0,
16.024934993344186
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] |
[
true,
true,
true
] |
Ir12Mo4O
|
Ir12Mo4O
|
A12B4C
|
[
"Ir",
"Mo",
"O"
] |
[
0.7058823529411765,
0.23529411764705882,
0.058823529411764705
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[
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77,
77,
77,
77,
77,
77,
77,
42,
42,
42,
42,
77,
77,
77,
77,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_218"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/1351/MD_8334884488503076692531351.json
| null |
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|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1071979018143972175698316
|
10719790181439721756983161761473426775751909081236167110539298243617647853520769032882419025175630739034200179788177764095145773626799984153210986825705483
| 2025-04-17T18:16:17
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.669643
| null | null | null | null |
CO_8944353812535217013767908
|
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[
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2.550638655772088,
16.51429555941193
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] |
[
true,
true,
true
] |
Ag4Au12O
|
Ag4Au12O
|
A12B4C
|
[
"Ag",
"Au",
"O"
] |
[
0.23529411764705882,
0.7058823529411765,
0.058823529411764705
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[
79,
79,
79,
47,
79,
79,
79,
47,
79,
79,
79,
47,
79,
79,
79,
47,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_554"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/7832/MD_6512659243256140540257832.json
| null |
{"id": "MD_6512659243256140540257832", "hash": "6512659243256140540257832761522411035810367959428949215506258346769065804592068460609096210154562219753388842501758145357966877983658631152580186023704418"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1026467437654292795833132
|
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| 2025-04-16T21:29:37
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.173142
| null | null | null | null |
CO_7885776464151373242289907
|
7885776464151373242289907082194086784404178659198440667708643477310690472100366916048596286390459925224345315617203345439195785368781534083464933069378428
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14.33837205662282
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[
0,
0,
16.13837205662282
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] |
[
true,
true,
true
] |
Ni4OPd12
|
Ni4OPd12
|
A12B4C
|
[
"Ni",
"O",
"Pd"
] |
[
0.23529411764705882,
0.058823529411764705,
0.7058823529411765
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[
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
28,
28,
28,
28,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_42"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/0313/MD_1189747584675168475470313.json
| null |
{"id": "MD_1189747584675168475470313", "hash": "11897475846751684754703134873639895273716492080097071548584826267094217075045559275600385627980124880225753200710305493302221187693474413061296850137453071"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_5028046641067716641596440
|
5028046641067716641596440663803888203182386545305944368585006864941712192932181106482107725102356962960623397130931772912596604359718143947022152616950019
| 2025-04-17T17:35:57
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.589057
| null | null | null | null |
CO_8790055853621725414603996
|
8790055853621725414603996094168011137366540890369069676865334345413405757846679673395062922064391485913992325246219744900902599475689999474090530558815378
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[
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[
-1.3773936640314142,
2.3857158081258705,
16.04782330363899
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] |
[
true,
true,
true
] |
Ir12OPd4
|
Ir12OPd4
|
A12B4C
|
[
"Ir",
"O",
"Pd"
] |
[
0.7058823529411765,
0.058823529411764705,
0.23529411764705882
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[
77,
77,
77,
46,
77,
77,
77,
46,
77,
77,
77,
46,
77,
77,
77,
46,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_608"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/5951/MD_4061790852825806850635951.json
| null |
{"id": "MD_4061790852825806850635951", "hash": "4061790852825806850635951874055126837941928217493116359879441553839376625543505428964904856668766081099221341048370376983621529313709912654086949904365645"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_5021461522148883061294982
|
5021461522148883061294982488576294960571895084418847245406099550042510182723703881140341463304217901736846790389058578185929399776806906259061251619996256
| 2025-04-16T21:29:37
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.62714
| null | null | null | null |
CO_8347508080935172488772479
|
8347508080935172488772479158995984385447187989095629749379876791331231279634465518778428819718024286615050133621676276583324446615134703817110731979645277
|
3477933513177091671971273574310456282893013664350510533707041546033326771590483943277619513410465017125833101687806845098036827593720117137111409031152371
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[
true,
true,
true
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Au12OPd4
|
Au12OPd4
|
A12B4C
|
[
"Au",
"O",
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[
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79,
79,
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79,
79,
79,
46,
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[
0,
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0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/9155/MD_8237265527019633083559155.json
| null |
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PO_1073344494609473881218259
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| 2025-04-16T18:47:56
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.062953
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CO_7298182397135405230844053
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[
true,
true,
true
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Au12ORu4
|
Au12ORu4
|
A12B4C
|
[
"Au",
"O",
"Ru"
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[
0.7058823529411765,
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[
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79,
44,
79,
79,
79,
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79,
79,
79,
44,
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] | 17
| 3
| 0
|
[
0,
0,
0
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[
"tinnet_O_552"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/4673/MD_5810569532097223072104673.json
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PO_5056011861370070154476793
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| 2025-04-16T21:37:17
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.099106
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CO_4441635424785931855560318
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[
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[
true,
true,
true
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Ga4Ir12O
|
Ga4Ir12O
|
A12B4C
|
[
"Ga",
"Ir",
"O"
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[
0.23529411764705882,
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[
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77,
77,
31,
77,
77,
77,
31,
77,
77,
77,
31,
8
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| 3
| 0
|
[
0,
0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/7369/MD_8114637836129994806507369.json
| null |
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PO_1073195288627767021501142
|
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| 2025-04-16T17:17:21
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.376634
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CO_1351616260380679847768340
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[
true,
true,
true
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Ni4OPt12
|
Ni4OPt12
|
A12B4C
|
[
"Ni",
"O",
"Pt"
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[
0.23529411764705882,
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[
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78,
78,
78,
28,
78,
78,
78,
28,
78,
78,
78,
28,
8
] | 17
| 3
| 0
|
[
0,
0,
0
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[
"tinnet_O_691"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/7231/MD_3397458337077533682337231.json
| null |
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|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1074107426742325295709976
|
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| 2025-04-16T20:04:36
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.946915
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CO_4649983928247385997939289
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[
true,
true,
true
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OPd3Rh13
|
OPd3Rh13
|
A13B3C
|
[
"O",
"Pd",
"Rh"
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[
0.058823529411764705,
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45,
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45,
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] | 17
| 3
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|
[
0,
0,
0
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[
"tinnet_O_494"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/5673/MD_1163263780487025290155673.json
| null |
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|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_5063345579472070857862146
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| 2025-04-16T18:33:21
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -5.004773
| null | null | null | null |
CO_3616468893796390326084678
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[
true,
true,
true
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Fe4ORu12
|
Fe4ORu12
|
A12B4C
|
[
"Fe",
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/8804/MD_7985150135667570640398804.json
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PO_1028052838372076634868154
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DS_ok9dbnj53zih_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
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[] |
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CO_7978306068077087253704228
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[
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OPd4Pt12
|
OPd4Pt12
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A12B4C
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[
"O",
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/2338/MD_1988808086372740648582338.json
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PO_1075603914676790504191951
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| 2025-04-16T16:07:46
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DS_ok9dbnj53zih_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_7756641839360829948966507
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true,
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true
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ORh12Ta4
|
ORh12Ta4
|
A12B4C
|
[
"O",
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/9850/MD_1240298119092630029319850.json
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PO_1075101301987985313878392
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| 2025-04-16T18:36:30
|
DS_ok9dbnj53zih_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.940058
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CO_1110051350729101296406072
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[
true,
true,
true
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OPt3Rh13
|
OPt3Rh13
|
A13B3C
|
[
"O",
"Pt",
"Rh"
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/5530/MD_7519107297366852034475530.json
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PO_5074123531593865677187182
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| 2025-04-16T17:12:24
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.95844
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CO_1139883351353323633485573
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[
true,
true,
true
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Ir13OY3
|
Ir13OY3
|
A13B3C
|
[
"Ir",
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"Y"
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/1907/MD_2795025205245946498371907.json
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PO_5114567584061995532808731
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| 2025-04-16T16:57:08
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.837946
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CO_4536837258023640050678242
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0.017187344052588344,
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[
true,
true,
true
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OPt13Ti3
|
OPt13Ti3
|
A13B3C
|
[
"O",
"Pt",
"Ti"
] |
[
0.058823529411764705,
0.7647058823529411,
0.17647058823529413
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[
78,
78,
78,
22,
78,
78,
78,
22,
78,
78,
78,
22,
78,
78,
78,
78,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_457"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/8125/MD_1132559635171483167328125.json
| null |
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PO_5114244425322280600771017
|
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| 2025-04-16T20:48:59
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.554258
| null | null | null | null |
CO_8426296472811435777259937
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[
0,
0,
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] |
[
true,
true,
true
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Au13Ir3O
|
Au13Ir3O
|
A13B3C
|
[
"Au",
"Ir",
"O"
] |
[
0.7647058823529411,
0.17647058823529413,
0.058823529411764705
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[
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
77,
77,
77,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_507"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/2402/MD_8183571233437399522982402.json
| null |
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|
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|
PO_5133925191001454274329872
|
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| 2025-04-16T21:09:01
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.220924
| null | null | null | null |
CO_5116172248711504989041072
|
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[
-2.718164526239967,
4.707999062779008,
15.9581161262219
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] |
[
true,
true,
true
] |
Cu4Ir12O
|
Cu4Ir12O
|
A12B4C
|
[
"Cu",
"Ir",
"O"
] |
[
0.23529411764705882,
0.7058823529411765,
0.058823529411764705
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[
77,
77,
77,
29,
77,
77,
77,
29,
77,
77,
77,
29,
77,
77,
77,
29,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_592"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/9564/MD_2960801827030427536539564.json
| null |
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|
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|
PO_5133381285940621726112289
|
5133381285940621726112289949548896403561375335352448729798109012091783650360533041440496355365201208995394509084034316468223526129541349230510905976168615
| 2025-04-16T21:13:01
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.589792
| null | null | null | null |
CO_4239944057049944413022018
|
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[
0,
0,
16.535811205342842
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] |
[
true,
true,
true
] |
Au12Nb4O
|
Au12Nb4O
|
A12B4C
|
[
"Au",
"Nb",
"O"
] |
[
0.7058823529411765,
0.23529411764705882,
0.058823529411764705
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[
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79,
79,
79,
79,
79,
79,
79,
41,
41,
41,
41,
79,
79,
79,
79,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_191"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/2232/MD_3975421859405140854132232.json
| null |
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|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_5126758774454885327164812
|
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| 2025-04-16T20:38:41
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.914417
| null | null | null | null |
CO_2762454514278131706753188
|
276245451427813170675318874946357446513187585070363405420564797383108883515307275918332446190034471112412959973265349022632908016957205301388053839867061
|
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[
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13.820095207042414
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[
0,
0,
15.620095207042414
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] |
[
true,
true,
true
] |
Co2Cu14O
|
Co2Cu14O
|
A14B2C
|
[
"Co",
"Cu",
"O"
] |
[
0.11764705882352941,
0.8235294117647058,
0.058823529411764705
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[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
27,
27,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_116"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/3896/MD_1337324695892309013763896.json
| null |
{"id": "MD_1337324695892309013763896", "hash": "13373246958923090137638969699238400715013000292756364879617569360458076103885747304637450979093761127781679298618916532020781815688301703375378043019365834"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1079852794072056057591649
|
10798527940720560575916494824442261613712985129645586732540639082352029828818793940630800072417976011069054435096008980293061271049155329525011798455760139
| 2025-04-16T17:39:46
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -7.303751
| null | null | null | null |
CO_1027774052908934569429394
|
10277740529089345694293947770028441853708423771706219623723003744393003901685606347569045249543654582641828721565501159535554473160571506686084596509223660
|
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[
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[
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[
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[
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[
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2.5165403222085025,
16.41785090785205
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] |
[
true,
true,
true
] |
Au12ORe4
|
Au12ORe4
|
A12B4C
|
[
"Au",
"O",
"Re"
] |
[
0.7058823529411765,
0.058823529411764705,
0.23529411764705882
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[
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79,
79,
75,
79,
79,
79,
75,
79,
79,
79,
75,
79,
79,
79,
75,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_563"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/1938/MD_6159025875646035912821938.json
| null |
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DS_ok9dbnj53zih_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.054577
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CO_1205100132689702437835051
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[
true,
true,
true
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Au12OPt4
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Au12OPt4
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A12B4C
|
[
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[
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78,
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/2451/MD_1303591066205955292012451.json
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PO_1082787578085428591123214
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| 2025-04-16T15:41:31
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DS_ok9dbnj53zih_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.796682
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CO_4816545491170581364696504
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[
true,
true,
true
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Ir13OSc3
|
Ir13OSc3
|
A13B3C
|
[
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[
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/6772/MD_7577054991434949480156772.json
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PO_5175388882577940934789067
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| 2025-04-16T16:29:11
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.859223
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CO_5784146232322715331595724
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[
true,
true,
true
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Ir12ORh4
|
Ir12ORh4
|
A12B4C
|
[
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[
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77,
77,
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45,
45,
45,
45,
8
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| 3
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[
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0,
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/6796/MD_1139859660686326198116796.json
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PO_5175211747257125695154864
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| 2025-04-16T21:17:28
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.211439
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CO_1336196700142307485831830
|
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[
true,
true,
true
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Ag12Cu4O
|
Ag12Cu4O
|
A12B4C
|
[
"Ag",
"Cu",
"O"
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[
0.7058823529411765,
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47,
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47,
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29,
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| 3
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[
0,
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0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/0478/MD_1108824060024722828130478.json
| null |
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{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
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PO_1032169074961372608851821
|
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| 2025-04-16T17:20:25
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.359249
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CO_2265331203809267443118252
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2265331203809267443118252763097165470589737813090897713234405157649133126179655555423250145069086989420044222204090924968225795700345613247137267567735304
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[
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[
true,
true,
true
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OPt12Sc4
|
OPt12Sc4
|
A12B4C
|
[
"O",
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"Sc"
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[
0.058823529411764705,
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78,
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/2477/MD_7725622128091395328752477.json
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{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
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PO_1083618834843056294324766
|
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| 2025-04-16T20:04:36
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.716862
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CO_6650271756747566025892236
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[
true,
true,
true
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ORh13Ta3
|
ORh13Ta3
|
A13B3C
|
[
"O",
"Rh",
"Ta"
] |
[
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73,
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45,
45,
73,
45,
45,
45,
45,
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| 3
| 0
|
[
0,
0,
0
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[
"tinnet_O_499"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/0364/MD_4713187857518338688530364.json
| null |
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PO_1081865422226621488122335
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| 2025-04-16T17:44:15
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.09777
| null | null | null | null |
CO_4513358575703545093620103
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[
true,
true,
true
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Ag4OPt12
|
Ag4OPt12
|
A12B4C
|
[
"Ag",
"O",
"Pt"
] |
[
0.23529411764705882,
0.058823529411764705,
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[
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47,
78,
78,
78,
47,
78,
78,
78,
47,
8
] | 17
| 3
| 0
|
[
0,
0,
0
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[
"tinnet_O_667"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/9622/MD_5297131502901338534209622.json
| null |
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PO_5186680421221353784862689
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| 2025-04-16T15:44:31
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -5.744176
| null | null | null | null |
CO_4585264612674461756311428
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[
0,
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] |
[
true,
true,
true
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OOs12Zr4
|
OOs12Zr4
|
A12B4C
|
[
"O",
"Os",
"Zr"
] |
[
0.058823529411764705,
0.7058823529411765,
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[
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76,
76,
76,
76,
40,
40,
40,
40,
76,
76,
76,
76,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_260"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/5976/MD_7881321291524942833465976.json
| null |
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PO_5195961015647986719053906
|
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| 2025-04-16T15:44:22
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.962734
| null | null | null | null |
CO_1970107740021975271032866
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[
true,
true,
true
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OPd3Pt13
|
OPd3Pt13
|
A13B3C
|
[
"O",
"Pd",
"Pt"
] |
[
0.058823529411764705,
0.17647058823529413,
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[
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78,
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78,
46,
78,
78,
78,
46,
78,
78,
78,
78,
8
] | 17
| 3
| 0
|
[
0,
0,
0
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[
"tinnet_O_451"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/8462/MD_1080809168438455309408462.json
| null |
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|
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|
PO_1033192410991895692296151
|
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| 2025-04-16T16:50:16
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.686232
| null | null | null | null |
CO_9096415661999743095214497
|
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] |
[
true,
true,
true
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Ir12OOs4
|
Ir12OOs4
|
A12B4C
|
[
"Ir",
"O",
"Os"
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[
0.7058823529411765,
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[
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77,
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77,
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77,
76,
8
] | 17
| 3
| 0
|
[
0,
0,
0
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[
"tinnet_O_595"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/2724/MD_6528652130465048075752724.json
| null |
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|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
PO_1083916420475782810633294
|
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| 2025-04-16T21:29:37
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -6.369089
| null | null | null | null |
CO_1292795814282996379180948
|
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Nb4ORh12
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Nb4ORh12
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A12B4C
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/8825/MD_2130033819385846053298825.json
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DS_ok9dbnj53zih_0
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Quantum ESPRESSO
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DFT-PBE
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Cr3OPd13
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Cr3OPd13
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A13B3C
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/0226/MD_8059458504957726407150226.json
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PO_1084595188223492873094385
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DS_ok9dbnj53zih_0
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Quantum ESPRESSO
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DFT-PBE
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Ag12OPd4
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Ag12OPd4
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A12B4C
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/2085/MD_1177278341074803564332085.json
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PO_1085858753609518194792812
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DS_ok9dbnj53zih_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_9982588093217482421770185
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ORh4W12
|
ORh4W12
|
A12B4C
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/1016/MD_4816967075311731504811016.json
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PO_1033856088929975375149588
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| 2025-04-16T21:43:16
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DS_ok9dbnj53zih_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
[] | null | null | null | null | -4.139521
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CO_9279473212770127512560312
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[
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Mn4OPt12
|
Mn4OPt12
|
A12B4C
|
[
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/2832/MD_5980858191671589479912832.json
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PO_1086761704538307259138949
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|
DS_ok9dbnj53zih_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
[] | null | null | null | null | -3.26509
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CO_7001462837488926208958580
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[
true,
true,
true
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Cu12OPt4
|
Cu12OPt4
|
A12B4C
|
[
"Cu",
"O",
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[
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29,
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29,
78,
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/8358/MD_2278490914931920586228358.json
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PO_1086604738709037902486019
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DS_ok9dbnj53zih_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_9749670745775855369458310
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[
true,
true,
true
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Au4OW12
|
Au4OW12
|
A12B4C
|
[
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[
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/4499/MD_7017025912446053921274499.json
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PO_1087467677021286104515089
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DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_1094883924584299479385996
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[
true,
true,
true
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Mo4OPt12
|
Mo4OPt12
|
A12B4C
|
[
"Mo",
"O",
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[
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42,
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/7333/MD_1295042209966313380827333.json
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PO_1086104746683978009470137
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| 2025-04-16T21:27:46
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.493594
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CO_7925845627662679189220774
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[
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Au4OW12
|
Au4OW12
|
A12B4C
|
[
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[
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79,
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/2623/MD_1091620081086972267412623.json
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PO_1086340924324621575879374
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| 2025-04-17T17:35:57
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.941416
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CO_1215632835026702397452257
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[
true,
true,
true
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OOs12W4
|
OOs12W4
|
A12B4C
|
[
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/4417/MD_3423620476910584772754417.json
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PO_5261465445209072355767968
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| 2025-04-16T17:56:50
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -5.234802
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CO_1336749657719329399996744
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ORh12Zr4
|
ORh12Zr4
|
A12B4C
|
[
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[
0,
0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/5209/MD_1231021949920304972255209.json
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PO_5232777386854704805142962
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| 2025-04-16T18:22:11
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -6.187634
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CO_8859379150609348480411082
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[
true,
true,
true
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Nb3ORe13
|
Nb3ORe13
|
A13B3C
|
[
"Nb",
"O",
"Re"
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[
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[
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0
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/8653/MD_9394972785565946917428653.json
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PO_1035443267037695081007121
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| 2025-04-16T20:41:30
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.112694
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CO_6521821179067471484129184
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[
true,
true,
true
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Ag4ORh12
|
Ag4ORh12
|
A12B4C
|
[
"Ag",
"O",
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[
0.23529411764705882,
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45,
45,
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| 3
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[
0,
0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/1207/MD_9307174409575919546151207.json
| null |
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PO_1088176523102155575030935
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| 2025-04-16T21:56:50
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.87872
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CO_1290879773306243809092445
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[
true,
true,
true
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ORe12Ru4
|
ORe12Ru4
|
A12B4C
|
[
"O",
"Re",
"Ru"
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[
0.058823529411764705,
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[
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75,
75,
75,
75,
75,
44,
44,
44,
44,
8
] | 17
| 3
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[
0,
0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/8369/MD_1159479431936580136598369.json
| null |
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PO_1088100356975927017666498
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| 2025-04-16T19:07:41
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.399609
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CO_7270737172369270064749018
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[
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] |
[
true,
true,
true
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Ir12OW4
|
Ir12OW4
|
A12B4C
|
[
"Ir",
"O",
"W"
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[
0.7058823529411765,
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[
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77,
74,
74,
74,
74,
77,
77,
77,
77,
8
] | 17
| 3
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[
0,
0,
0
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[
"tinnet_O_230"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/0241/MD_2829045147684781912110241.json
| null |
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PO_1089468752105381755088399
|
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| 2025-04-16T20:04:32
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.999607
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CO_1165639289848712713418064
|
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[
true,
true,
true
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Au3OPt13
|
Au3OPt13
|
A13B3C
|
[
"Au",
"O",
"Pt"
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[
0.17647058823529413,
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78,
78,
78,
79,
78,
78,
78,
78,
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] | 17
| 3
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|
[
0,
0,
0
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[
"tinnet_O_438"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/9505/MD_8124711178872506429629505.json
| null |
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|
PO_1091108278878848103398958
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| 2025-04-16T17:05:19
|
DS_ok9dbnj53zih_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.11181
| null | null | null | null |
CO_1067639736147438770818306
|
10676397361474387708183064870685896282153764483217952967743094382177433918664156786558397122820065065044140385550187856266762791065378242570296670419439440
|
8450288833549606999897525961356317833972374743780689210814109578932576626961939107184842035968338460131105012594516707205126131837627211517296725712128192
|
[
[
5.160336127687838,
0,
0
],
[
2.580168063843919,
4.468982178644286,
0
],
[
0,
0,
21.320095207042414
]
] |
[
[
0,
0,
7.500000000000001
],
[
2.580168063843919,
0,
7.500000000000001
],
[
1.2900840319219595,
2.234491089322143,
7.500000000000001
],
[
3.8702520957658786,
2.234491089322143,
7.500000000000001
],
[
1.2900840319219595,
0.7448303631073809,
9.606698402347472
],
[
3.8702520957658786,
0.7448303631073809,
9.606698402347472
],
[
2.580168063843919,
2.9793214524295237,
9.606698402347472
],
[
5.160336127687838,
2.9793214524295237,
9.606698402347472
],
[
0,
1.4896607262147619,
11.713396804694941
],
[
2.580168063843919,
1.4896607262147619,
11.713396804694941
],
[
1.2900840319219595,
3.724151815536904,
11.713396804694941
],
[
3.8702520957658786,
3.724151815536904,
11.713396804694941
],
[
0,
0,
13.820095207042414
],
[
2.580168063843919,
0,
13.820095207042414
],
[
1.2900840319219595,
2.234491089322143,
13.820095207042414
],
[
3.8702520957658786,
2.234491089322143,
13.820095207042414
],
[
0,
0,
15.620095207042414
]
] |
[
true,
true,
true
] |
Cu12OPt4
|
Cu12OPt4
|
A12B4C
|
[
"Cu",
"O",
"Pt"
] |
[
0.7058823529411765,
0.058823529411764705,
0.23529411764705882
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
78,
78,
78,
78,
29,
29,
29,
29,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_O_206"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/0037/MD_2241454498414607601140037.json
| null |
{"id": "MD_2241454498414607601140037", "hash": "2241454498414607601140037663635232444121815262173694489870597152383102720158304566607260651013849186224263782108803570097888887946581645779602990978185680"}
|
{"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"}
|
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