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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/9706/MD_4984148203575716799799706.json
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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HOTi12V4
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A12B4CD
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data/MD/9706/MD_4984148203575716799799706.json
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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CO_2930202696471846418194405
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HMo4ORh12
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HMo4ORh12
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A12B4CD
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/7847/MD_1009120909220178551767847.json
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PO_4434823746537019503607280
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DS_mk2e641eop9w_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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CO_4981483506987748179232094
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HAu12OOs4
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Au12HOOs4
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A12B4CD
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/0659/MD_1250815110237461618350659.json
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PO_1010910025424387579218918
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| 2025-04-16T21:12:44
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DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_2800797298105157158810799
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HFe2Ir14O
|
Fe2HIr14O
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A14B2CD
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[
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| 4
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/4487/MD_6921312926024353421144487.json
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PO_1010164309736389257415982
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| 2025-04-16T17:23:23
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.368502
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CO_8147149928053028524703481
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HNb4OPd12
|
HNb4OPd12
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A12B4CD
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[
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| 4
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|
[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/6332/MD_8716506323964323979996332.json
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PO_1012605449730051014322615
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| 2025-04-16T16:49:48
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.509629
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CO_7085055647239345289921755
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HOPd12Rh4
|
HOPd12Rh4
|
A12B4CD
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[
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| 4
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/3135/MD_9875164909358905187533135.json
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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CO_1071828090202778654074584
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HNi4ORh12
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HNi4ORh12
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A12B4CD
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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/1257/MD_8908020986940871080191257.json
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PO_4473631188836033034718722
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DS_mk2e641eop9w_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_8676430158336429630445409
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HCu4ORe12
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Cu4HORe12
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A12B4CD
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[
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| 4
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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/2671/MD_5801745401285598760512671.json
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PO_4492523071347752812870767
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| 2025-04-16T21:37:17
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DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
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[] |
[] | null | null | null | null | -3.732456
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CO_1012560989287626461962668
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true
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HOPt14Re2
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HOPt14Re2
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A14B2CD
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[
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75,
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1
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| 4
| 0
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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/2032/MD_4502810132809463114952032.json
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PO_1014798156456540839202333
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| 2025-04-16T18:29:46
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.579846
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CO_6594632494070275936523807
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[
true,
true,
true
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HCr4OOs12
|
Cr4HOOs12
|
A12B4CD
|
[
"Cr",
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[
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76,
76,
76,
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1
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| 4
| 0
|
[
0,
0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/8514/MD_1104556822153764916698514.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_1014989660468562148358646
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| 2025-04-16T21:56:50
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.668318
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CO_9165885269314510284707496
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[
true,
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true
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HCo4OPd12
|
Co4HOPd12
|
A12B4CD
|
[
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[
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1
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| 4
| 0
|
[
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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/9419/MD_1296062656080190978359419.json
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PO_4523587405186437885972924
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| 2025-04-16T17:38:30
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.605883
| null | null | null | null |
CO_1275227979780725144086537
|
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[
true,
true,
true
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HNb4ORu12
|
HNb4ORu12
|
A12B4CD
|
[
"H",
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"O",
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[
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41,
41,
41,
41,
44,
44,
44,
44,
8,
1
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| 4
| 0
|
[
0,
0,
0
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[
"tinnet_OH_705"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/8322/MD_4583382781490422758558322.json
| null |
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|
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PO_1052536681255992797006007
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| 2025-04-16T21:57:13
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.222791
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CO_5531008411704169234784654
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[
true,
true,
true
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HCr2OOs14
|
Cr2HOOs14
|
A14B2CD
|
[
"Cr",
"H",
"O",
"Os"
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[
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76,
24,
24,
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1
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| 4
| 0
|
[
0,
0,
0
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[
"tinnet_OH_532"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/5983/MD_8815391385902414766665983.json
| null |
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|
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PO_1052592890768933828292861
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| 2025-04-16T15:44:43
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.763547
| null | null | null | null |
CO_3338754928953411652690059
|
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[
true,
true,
true
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HOPt12Sc4
|
HOPt12Sc4
|
A12B4CD
|
[
"H",
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[
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21,
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21,
21,
78,
78,
78,
78,
8,
1
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| 4
| 0
|
[
0,
0,
0
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[
"tinnet_OH_173"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/1111/MD_2586712156193310658311111.json
| null |
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|
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|
PO_4551971733795505705869812
|
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| 2025-04-16T20:38:45
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.428387
| null | null | null | null |
CO_1230919516890280717638013
|
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[
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] |
[
true,
true,
true
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HAu4Ir12O
|
Au4HIr12O
|
A12B4CD
|
[
"Au",
"H",
"Ir",
"O"
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[
0.2222222222222222,
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[
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77,
77,
79,
77,
77,
77,
79,
8,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"tinnet_OH_629"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/0551/MD_3452588112580945627390551.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_1055588461280582185423484
|
10555884612805821854234842708067198689966211057081921011889001714601671214099340409346522680360049908831475293888408841676429670397580167374746014982585785
| 2025-04-16T18:30:57
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.547277
| null | null | null | null |
CO_6771341921860534368650396
|
6771341921860534368650396862625288360564196578334873719636047601218769699503950123420350297405467283814983579045244067935562214747910616791331846788263581
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] |
[
true,
true,
true
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HCu12OTi4
|
Cu12HOTi4
|
A12B4CD
|
[
"Cu",
"H",
"O",
"Ti"
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[
0.6666666666666666,
0.05555555555555555,
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[
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29,
22,
29,
29,
29,
22,
29,
29,
29,
22,
8,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"tinnet_OH_498"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/8927/MD_3822069526921860093328927.json
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DS_mk2e641eop9w_0
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HNi12ORe4
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/0532/MD_1219437782118270871300532.json
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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Au4HOPd12
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A12B4CD
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data/MD/4658/MD_6622729722856581631754658.json
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/9706/MD_4984148203575716799799706.json
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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HAu12OZn4
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Au12HOZn4
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A12B4CD
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/8463/MD_1435944347208708312158463.json
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PO_1019097513944541857310716
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DS_mk2e641eop9w_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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CO_3782847815367692392553490
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HCo4OPt12
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Co4HOPt12
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A12B4CD
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/2609/MD_1201169396452689710162609.json
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DS_mk2e641eop9w_0
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DFT-PBE
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HLa3OPt13
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HLa3OPt13
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A13B3CD
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/4480/MD_1321384026420611200294480.json
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PO_4668280684790771971397222
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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CO_4954636990748418956840316
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HNb4ORh12
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HNb4ORh12
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A12B4CD
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/5048/MD_1263283354675856292915048.json
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PO_1020542728245257413509209
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DS_mk2e641eop9w_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_8579481237194056410652507
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HIr4OW12
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HIr4OW12
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A12B4CD
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data/MD/9706/MD_4984148203575716799799706.json
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PO_1061805622558886908241952
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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HCo4OPt12
|
Co4HOPt12
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A12B4CD
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/7475/MD_6625111495892826036597475.json
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PO_4679112254258046670267465
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| 2025-04-16T21:43:16
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.997794
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CO_1510984634139617594942648
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HAu12OW4
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Au12HOW4
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A12B4CD
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[
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| 4
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/1903/MD_6334773927301146259321903.json
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PO_1062456162529406941798437
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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HORe13Rh3
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HORe13Rh3
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A13B3CD
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[
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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/9804/MD_4246222683417669201699804.json
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PO_1063886662376912878487832
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| 2025-04-16T17:54:59
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DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.796895
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CO_1689340364456991172020350
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HOPd12Zr4
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HOPd12Zr4
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A12B4CD
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[
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1
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| 4
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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/7637/MD_1289403448562268226557637.json
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PO_1062384802689357747543339
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| 2025-04-16T16:10:10
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.262123
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CO_3796480326140635765579575
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HOOs4Pt12
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HOOs4Pt12
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A12B4CD
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[
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1
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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/6300/MD_6728073141858939991276300.json
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PO_4721422908175062810473219
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| 2025-04-16T20:42:26
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.973656
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CO_4829708843828264137896800
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[
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HORh12Zn4
|
HORh12Zn4
|
A12B4CD
|
[
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[
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45,
45,
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1
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| 4
| 0
|
[
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0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/7350/MD_9243445856614152691717350.json
| null |
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PO_4725749032365692842856287
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4725749032365692842856287917389210390605335672455807983123338519926728964189232145143919434760527191543332185091377457004136782342325857870812976153275740
| 2025-04-16T17:15:37
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.879727
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CO_1026714022742979469863258
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10267140227429794698632581385804647822466707774802021536546325327134514116243796275531374333068350356737566011871517751801028555393565062597302138147855661
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[
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HIr12OZn4
|
HIr12OZn4
|
A12B4CD
|
[
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[
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77,
77,
77,
8,
1
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| 4
| 0
|
[
0,
0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/6164/MD_3783544046558611619976164.json
| null |
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PO_4702192540205540073428423
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| 2025-04-16T19:00:21
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DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.654415
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CO_5428508428101389958093348
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true,
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true
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HAu12Ni4O
|
Au12HNi4O
|
A12B4CD
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[
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[
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1
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| 4
| 0
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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/1790/MD_5883307817756599790461790.json
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PO_1022586347383486911571943
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| 2025-04-16T18:13:40
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.351683
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CO_3965535292098652304371088
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[
true,
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true
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HAu12OTi4
|
Au12HOTi4
|
A12B4CD
|
[
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[
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79,
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1
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| 4
| 0
|
[
0,
0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/0269/MD_3486236737196508056620269.json
| null |
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PO_1064276175191795985120418
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| 2025-04-16T18:43:44
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.28174
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CO_5387792619356299302139552
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[
true,
true,
true
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HAg14Cr2O
|
Ag14Cr2HO
|
A14B2CD
|
[
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[
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47,
24,
24,
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1
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| 4
| 0
|
[
0,
0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/6666/MD_1049525713978514044766666.json
| null |
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PO_1064178959636174644767113
|
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| 2025-04-16T18:54:58
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.624036
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CO_8931515688822890181831092
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[
true,
true,
true
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HCu12Ni4O
|
Cu12HNi4O
|
A12B4CD
|
[
"Cu",
"H",
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"O"
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[
0.6666666666666666,
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29,
28,
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29,
29,
28,
8,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"tinnet_OH_657"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/5211/MD_1167110465789113466805211.json
| null |
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|
PO_1065532342866746104591946
|
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| 2025-04-16T17:03:28
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.037899
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CO_8636698669615608075313019
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[
true,
true,
true
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HAg4ORu12
|
Ag4HORu12
|
A12B4CD
|
[
"Ag",
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"O",
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[
0.2222222222222222,
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47,
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44,
44,
44,
44,
8,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"tinnet_OH_149"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/8854/MD_2068482536214530414898854.json
| null |
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PO_1022968696663403504966835
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| 2025-04-16T17:30:38
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DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.451317
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CO_1050755383205960062110359
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true
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HIr12OPt4
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HIr12OPt4
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A12B4CD
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[
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| 4
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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/9992/MD_3763415808276187664549992.json
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PO_1066369677293219065444300
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| 2025-04-16T22:03:29
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DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.268413
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CO_1962196960882237867478313
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true
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HCu12ORh4
|
Cu12HORh4
|
A12B4CD
|
[
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[
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| 4
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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/1180/MD_2101378604022385166261180.json
| null |
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PO_1066522058187261434238807
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| 2025-04-16T18:26:42
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.550755
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CO_4396275562177504234659245
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true
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HOOs12W4
|
HOOs12W4
|
A12B4CD
|
[
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[
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| 4
| 0
|
[
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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/1416/MD_5027750100206804504331416.json
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PO_1067194760640136238034118
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| 2025-04-16T21:29:37
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.307905
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CO_2520932910472836938034572
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[
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true
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HOSn4W12
|
HOSn4W12
|
A12B4CD
|
[
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1
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| 4
| 0
|
[
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0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/2842/MD_3970992061110470258772842.json
| null |
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PO_1024691316257214373232292
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| 2025-04-16T16:33:14
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.720499
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CO_1028860565973285843379876
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[
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true
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HOPd12Ru4
|
HOPd12Ru4
|
A12B4CD
|
[
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1
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| 4
| 0
|
[
0,
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0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/9773/MD_9907511575118240964139773.json
| null |
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PO_4770271491034111237141549
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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CO_1106110176819564671495600
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HFe4ORh12
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Fe4HORh12
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A12B4CD
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/3389/MD_7071463818997166393653389.json
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PO_4775447453442894746734360
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| 2025-04-16T15:40:19
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DS_mk2e641eop9w_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_4587506462493167549292371
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HOPd2Pt14
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HOPd2Pt14
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A14B2CD
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/6097/MD_3484932131842882214036097.json
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PO_4775707573107616145691615
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| 2025-04-16T16:55:31
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DS_mk2e641eop9w_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_2670961803882826982358915
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HORe12Rh4
|
HORe12Rh4
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A12B4CD
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[
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| 4
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/9790/MD_3126812570449341224909790.json
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PO_4781606922449082976250179
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| 2025-04-17T18:26:41
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
| null |
[] |
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CO_3148414597710874647204150
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[
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HFe4OOs12
|
Fe4HOOs12
|
A12B4CD
|
[
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[
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1
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| 4
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/7276/MD_9799477955758497335447276.json
| null |
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PO_4785560588591084440838266
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| 2025-04-16T16:33:06
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.225602
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CO_7374039267965830710521620
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[
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HNb4Ni12O
|
HNb4Ni12O
|
A12B4CD
|
[
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[
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| 4
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/6513/MD_2783553123089172771976513.json
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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HHf4OOs12
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HHf4OOs12
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A12B4CD
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/1274/MD_5121256331465497325161274.json
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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HCu12Ni4O
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Cu12HNi4O
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A12B4CD
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data/MD/9706/MD_4984148203575716799799706.json
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| 2025-04-16T18:13:31
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DS_mk2e641eop9w_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_5081860402615376645587692
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HAg3ORe13
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Ag3HORe13
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A13B3CD
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/2331/MD_1094676855322023470572331.json
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PO_5012620550882683721820647
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| 2025-04-16T18:57:59
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DS_mk2e641eop9w_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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CO_1123658474048282491811217
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HCu3OPt13
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Cu3HOPt13
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A13B3CD
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/2418/MD_8708561960499087295582418.json
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PO_1027020131217453220308601
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| 2025-04-17T18:48:22
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.410535
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CO_1593862490561641198426270
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HIr12ORu4
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HIr12ORu4
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A12B4CD
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[
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| 4
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/5966/MD_1170704150776864199625966.json
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/3856/MD_7578983718466917498223856.json
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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HIr4OPt12
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HIr4OPt12
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A12B4CD
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data/MD/2541/MD_3897947059303352720422541.json
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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HAu12OPd4
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Au12HOPd4
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A12B4CD
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data/MD/9311/MD_5456391995803876690149311.json
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PO_5056315630252495049887533
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DS_mk2e641eop9w_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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CO_1078515412032826673547840
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HMn3ORh13
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HMn3ORh13
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A13B3CD
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/1749/MD_1320700072784363004581749.json
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PO_1028901418632546474339842
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|
DS_mk2e641eop9w_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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CO_1197261212603472535678603
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HIn3Ni13O
|
HIn3Ni13O
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A13B3CD
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/1384/MD_7186712844836996478061384.json
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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CO_8742014104543424869235582
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HIr12OTa4
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HIr12OTa4
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A12B4CD
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/6928/MD_6954515020143187965836928.json
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PO_5076254838815546419760027
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DS_mk2e641eop9w_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_1262727341731317735916429
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HGa4ORu12
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Ga4HORu12
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A12B4CD
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/9199/MD_7242832667705047483139199.json
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| 2025-04-16T18:03:12
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DS_mk2e641eop9w_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_1249488745515580815056354
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HIr4OOs12
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HIr4OOs12
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A12B4CD
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/4852/MD_8752571415144317792464852.json
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PO_5130896261272916679364111
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| 2025-04-16T20:19:02
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DS_mk2e641eop9w_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_1068283628122703131808883
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HCu4OPt12
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Cu4HOPt12
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A12B4CD
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[
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| 4
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/0445/MD_8216792794554030497860445.json
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PO_5136887935034413330322470
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| 2025-04-16T20:35:19
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.016658
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CO_1271694697723389767326249
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HOPd4Rh12
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HOPd4Rh12
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A12B4CD
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| 4
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/8449/MD_1314025878000654616628449.json
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PO_1030442516190979165144546
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| 2025-04-16T17:26:14
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.50344
| null | null | null | null |
CO_8438539981418180440587207
|
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[
0.4,
0,
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[
true,
true,
true
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HAu16O
|
Au16HO
|
A16BC
|
[
"Au",
"H",
"O"
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[
0.8888888888888888,
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0.05555555555555555
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[
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
8,
1
] | 18
| 3
| 0
|
[
0,
0,
0
] |
[
"tinnet_OH_692"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/7553/MD_8984557818630657342657553.json
| null |
{"id": "MD_8984557818630657342657553", "hash": "8984557818630657342657553949571288466105643731140740067082636344798749005161032893723344170750085837568749789451358047731303587040287017746583266894773410"}
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PO_1082844076866477135897852
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10828440768664771358978527305326804101822821674570513388559925752813975700063712017531706303943738012808551805286681333924380802209416343298364101406639400
| 2025-04-16T15:43:54
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.290205
| null | null | null | null |
CO_2513099609067143130197727
|
2513099609067143130197727403373505857457020494644851751331661944541158087463966927383687500695907106901012918165923367368955374203273821630351482431017055
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[
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0,
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[
true,
true,
true
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HGa3ORh13
|
Ga3HORh13
|
A13B3CD
|
[
"Ga",
"H",
"O",
"Rh"
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[
0.16666666666666666,
0.05555555555555555,
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[
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45,
31,
45,
45,
45,
31,
45,
45,
45,
45,
8,
1
] | 18
| 4
| 0
|
[
0,
0,
0
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[
"tinnet_OH_429"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/3740/MD_1229433114416944237123740.json
| null |
{"id": "MD_1229433114416944237123740", "hash": "12294331144169442371237409881886190079774316010406195042080127911804276660345431801286886408408776691063078962305865259543411819040425429269566520406389071"}
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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_5175362095254632238450319
|
5175362095254632238450319719428718412092584117181781105859486558593176543610533096100732932260004814083644835917195978060237275423001173705019885071948506
| 2025-04-16T17:56:02
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.138444
| null | null | null | null |
CO_1225754645931149516186199
|
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[
0.4,
0,
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[
true,
true,
true
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HFe4Ir12O
|
Fe4HIr12O
|
A12B4CD
|
[
"Fe",
"H",
"Ir",
"O"
] |
[
0.2222222222222222,
0.05555555555555555,
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[
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77,
77,
77,
77,
77,
77,
26,
26,
26,
26,
8,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"tinnet_OH_573"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/3913/MD_4556407749233729419493913.json
| null |
{"id": "MD_4556407749233729419493913", "hash": "4556407749233729419493913946345508881748183862311409771067277492995523525324982475013316775144841375697841222026374097096450174122261847537655586404926756"}
|
{"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_5175696897922673925220109
|
5175696897922673925220109887177539255222612520041132765547173109824898834252427876167743598769935354211968092851072025496804448168695036132281711677154231
| 2025-04-16T18:24:08
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.77505
| null | null | null | null |
CO_2345125006867628749373487
|
2345125006867628749373487225041083177457155951944947369387924107786789638463867817880930901536647792755018287086336525899684522177091943882234673688899731
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[
0.4,
0,
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] |
[
true,
true,
true
] |
HNi4OPd12
|
HNi4OPd12
|
A12B4CD
|
[
"H",
"Ni",
"O",
"Pd"
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[
0.05555555555555555,
0.2222222222222222,
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[
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46,
46,
46,
46,
28,
28,
28,
28,
8,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"tinnet_OH_721"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/7207/MD_1180265065410838928917207.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_5178341552460615424347821
|
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| 2025-04-16T17:49:49
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.217425
| null | null | null | null |
CO_2228522447529804828934530
|
2228522447529804828934530843493635366610643955420190830301252879579668330356799494585711582070535878292194859666972866917800791294920271275254709008134275
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] |
[
true,
true,
true
] |
HCu12OZn4
|
Cu12HOZn4
|
A12B4CD
|
[
"Cu",
"H",
"O",
"Zn"
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[
0.6666666666666666,
0.05555555555555555,
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[
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29,
29,
30,
29,
29,
29,
30,
8,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"tinnet_OH_56"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/8390/MD_4855555762758353518348390.json
| null |
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PO_1081546222548211621131179
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| 2025-04-16T16:28:19
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.016088
| null | null | null | null |
CO_5573655742518032728849368
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[
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true,
true
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HOPd16
|
HOPd16
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A16BC
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[
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[
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46,
46,
46,
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1
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| 3
| 0
|
[
0,
0,
0
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[
"tinnet_OH_418"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/4493/MD_1205315705347616496034493.json
| null |
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PO_1081745973556630794151339
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| 2025-04-16T20:20:45
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.308489
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CO_7362996000691917294484479
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[
true,
true,
true
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HORh13Ti3
|
HORh13Ti3
|
A13B3CD
|
[
"H",
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[
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45,
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1
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| 4
| 0
|
[
0,
0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/5993/MD_7649958152728664676885993.json
| null |
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PO_1081916300790768503595892
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| 2025-04-16T17:32:52
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.864675
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CO_8980189505429003217996936
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[
true,
true,
true
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HIn2OPt14
|
HIn2OPt14
|
A14B2CD
|
[
"H",
"In",
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[
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78,
78,
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78,
49,
49,
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1
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| 4
| 0
|
[
0,
0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/8953/MD_9718461728784026570968953.json
| null |
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PO_5191737411991609572020832
|
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| 2025-04-16T18:34:37
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.397858
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CO_1329450582292348073392075
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[
true,
true,
true
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HORh16
|
HORh16
|
A16BC
|
[
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[
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45,
45,
45,
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1
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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/8429/MD_6302331840819622696068429.json
| null |
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PO_5171528278892491345547108
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| 2025-04-16T21:51:46
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.632093
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CO_3855469714357849201365428
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[
true,
true,
true
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HAu4Cu12O
|
Au4Cu12HO
|
A12B4CD
|
[
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[
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29,
29,
79,
8,
1
] | 18
| 4
| 0
|
[
0,
0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/3514/MD_6077617890754155367803514.json
| null |
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PO_1084456576955278956989165
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| 2025-04-16T19:04:33
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DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.837692
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CO_6424740112876634822227793
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[
true,
true,
true
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HMn3OPt13
|
HMn3OPt13
|
A13B3CD
|
[
"H",
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[
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78,
78,
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78,
78,
78,
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1
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| 4
| 0
|
[
0,
0,
0
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[
"tinnet_OH_666"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/5944/MD_5611689803377227395045944.json
| null |
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PO_1084544509373949634583349
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| 2025-04-16T18:03:25
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -0.98559
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CO_9074557994315287642620430
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[
true,
true,
true
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HAu13Ir3O
|
Au13HIr3O
|
A13B3CD
|
[
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"Ir",
"O"
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[
0.7222222222222222,
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79,
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77,
77,
77,
8,
1
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| 4
| 0
|
[
0,
0,
0
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[
"tinnet_OH_287"
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/4760/MD_1261426226082491394104760.json
| null |
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PO_1032696354499551413012640
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| 2025-04-16T16:03:49
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.143969
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CO_4205580645627424800485174
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[
true,
true,
true
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HCd4OW12
|
Cd4HOW12
|
A12B4CD
|
[
"Cd",
"H",
"O",
"W"
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[
0.2222222222222222,
0.05555555555555555,
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[
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74,
74,
48,
48,
48,
48,
74,
74,
74,
74,
8,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"tinnet_OH_414"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/8287/MD_2819998964996524232128287.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_1085165592938151309614019
|
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| 2025-04-16T16:33:01
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.629532
| null | null | null | null |
CO_1037484709776439072626436
|
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[
0.4,
0,
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] |
[
true,
true,
true
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HAu12OY4
|
Au12HOY4
|
A12B4CD
|
[
"Au",
"H",
"O",
"Y"
] |
[
0.6666666666666666,
0.05555555555555555,
0.05555555555555555,
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[
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79,
79,
39,
39,
39,
39,
79,
79,
79,
79,
8,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"tinnet_OH_189"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/8946/MD_8523343070764326108278946.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_1085456086735023829525358
|
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| 2025-04-16T16:43:24
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.460717
| null | null | null | null |
CO_5100434114417830262079089
|
510043411441783026207908998145485670108326199882440745278086978568865208312622719897105163502918758293211312802249653835715747190066726215591905394381629
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[
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0,
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] |
[
true,
true,
true
] |
HAu3Ir13O
|
Au3HIr13O
|
A13B3CD
|
[
"Au",
"H",
"Ir",
"O"
] |
[
0.16666666666666666,
0.05555555555555555,
0.7222222222222222,
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[
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77,
77,
79,
77,
77,
77,
79,
77,
77,
77,
77,
8,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"tinnet_OH_129"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/6263/MD_1183091328931135174396263.json
| null |
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PO_1087143470353617036879445
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| 2025-04-16T21:12:08
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DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -2.634009
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CO_4740397056079310772601828
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[
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true
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HIr13La3O
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HIr13La3O
|
A13B3CD
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[
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[
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| 4
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[
0,
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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/6430/MD_1779149497126932237736430.json
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PO_5232492221679267169145010
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| 2025-04-16T18:44:20
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.230383
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CO_1785314354310177309795262
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[
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true
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HMo4OPt12
|
HMo4OPt12
|
A12B4CD
|
[
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[
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1
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| 4
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/0209/MD_2322572112323090565730209.json
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PO_5257331924615873818785277
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| 2025-04-16T18:46:05
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.879657
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CO_1258005390725535926545871
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[
true,
true,
true
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HNi4OPd12
|
HNi4OPd12
|
A12B4CD
|
[
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[
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28,
28,
28,
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46,
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46,
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1
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| 4
| 0
|
[
0,
0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/6663/MD_1010703571782022322536663.json
| null |
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PO_5255791455740732543812283
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| 2025-04-16T22:04:30
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -4.628032
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CO_2951860586072560479431313
|
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[
true,
true,
true
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HCu12Nb4O
|
Cu12HNb4O
|
A12B4CD
|
[
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[
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1
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| 4
| 0
|
[
0,
0,
0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/3523/MD_6623731870980665533143523.json
| null |
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PO_5240663042429580692377558
|
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| 2025-04-16T15:45:08
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.905012
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CO_4430258805048117610641141
|
4430258805048117610641141424230063023621057715988146814359969892338976931133715637538591592629976285219646182446383077461790778978996236632195233505552302
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[
true,
true,
true
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HOPt4Re12
|
HOPt4Re12
|
A12B4CD
|
[
"H",
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"Re"
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[
0.05555555555555555,
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75,
75,
78,
75,
75,
75,
78,
8,
1
] | 18
| 4
| 0
|
[
0,
0,
0
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[
"tinnet_OH_67"
] | null |
data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/5889/MD_7068559576003655838395889.json
| null |
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PO_5240798734247991257946399
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DS_mk2e641eop9w_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
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[] |
[] | null | null | null | null | -2.604382
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CO_6793631798217932482361609
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HCo4ORu12
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Co4HORu12
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A12B4CD
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/2830/MD_9947968518707215437892830.json
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PO_5294726649788553573336559
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| 2025-04-16T17:44:15
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DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
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[] |
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CO_1059200393902045365017662
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HAu2Cu14O
|
Au2Cu14HO
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A14B2CD
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/9351/MD_2782186032349734341369351.json
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PO_5293439743396705188891446
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| 2025-04-16T15:44:12
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DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.711007
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CO_9547836946768087907246219
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[
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HOPt14W2
|
HOPt14W2
|
A14B2CD
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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/1018/MD_4550879959040369430891018.json
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PO_5323972638763077664411064
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| 2025-04-16T15:43:58
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -3.382956
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CO_9125008428863693212018632
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[
true,
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true
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HCu12OOs4
|
Cu12HOOs4
|
A12B4CD
|
[
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[
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| 4
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|
[
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0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/9450/MD_6825660269866950742299450.json
| null |
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PO_5313627836774703536800884
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| 2025-04-16T21:52:07
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.881563
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CO_1460238239696984603229048
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[
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true
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HOPt12Ti4
|
HOPt12Ti4
|
A12B4CD
|
[
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[
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1
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| 4
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|
[
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0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/6080/MD_1845693607749323250596080.json
| null |
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PO_1091183714612344699417278
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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HNb3OPt13
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HNb3OPt13
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A13B3CD
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/2567/MD_3190001446536478416592567.json
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PO_5312452913839271566508427
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DS_mk2e641eop9w_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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CO_9374855174075608339108868
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HAg12OPd4
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Ag12HOPd4
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A12B4CD
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/7694/MD_1097402904577562699557694.json
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PO_5334439923293498835948241
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| 2025-04-16T18:31:03
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DS_mk2e641eop9w_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_5137998852547362641464792
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HOPd13Zn3
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HOPd13Zn3
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A13B3CD
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/8115/MD_2255512309724969472228115.json
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PO_5340831732365922688271795
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| 2025-04-16T20:04:32
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DS_mk2e641eop9w_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] |
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CO_1312845885383595257954917
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[
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HIr4OPt12
|
HIr4OPt12
|
A12B4CD
|
[
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[
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[
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/6126/MD_4824166686817261445506126.json
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PO_1093367441719470230023408
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| 2025-04-16T16:07:30
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -1.835596
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CO_1070254458810590005388588
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[
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true
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HAu4OPt12
|
Au4HOPt12
|
A12B4CD
|
[
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[
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78,
78,
78,
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1
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| 4
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[
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0
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[
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data/MD/9706/MD_4984148203575716799799706.json
|
data/MD/7792/MD_1043029273437741003767792.json
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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A12B4CD
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/1560/MD_5572883740896307246901560.json
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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CO_1028545604488483777520238
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HOOs12Rh4
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A12B4CD
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data/MD/5589/MD_7670868409127279089775589.json
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DS_mk2e641eop9w_0
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Quantum ESPRESSO
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DFT-PBE
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CO_9907497880045703990800383
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HCo4ORe12
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Co4HORe12
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A12B4CD
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/6735/MD_3836555937355048608196735.json
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PO_1038153353124638723593269
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| 2025-04-16T21:51:46
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DS_mk2e641eop9w_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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CO_9141791641276070486263964
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HMo4OPd12
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HMo4OPd12
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A12B4CD
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/5639/MD_4919061409938101885805639.json
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PO_1095593642186580288148040
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| 2025-04-16T21:23:51
|
DS_mk2e641eop9w_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
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[] |
[] | null | null | null | null | -2.451305
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CO_8702441646095492172157414
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HIr13OTl3
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HIr13OTl3
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A13B3CD
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data/MD/9706/MD_4984148203575716799799706.json
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data/MD/9999/MD_1160978858050533904949999.json
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{"id": "MD_1160978858050533904949999", "hash": "11609788580505339049499992309834687786302380542109516590325136050965272881701750283486706600677756956941428919167849816228510182263567684912930146844803477"}
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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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