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DS_r2r8k3fyb6ny_0
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VASP
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DFT-PBE
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CsGa6Hf2Ta
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CsGa6Hf2Ta
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A6B2CD
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data/MD/5202/MD_1086845055867124744315202.json
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DS_r2r8k3fyb6ny_0
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VASP
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DFT-PBE
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Ga6GeTeV2
|
Ga6GeTeV2
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A6B2CD
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1001671886667791257225413
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DS_r2r8k3fyb6ny_0
| 1
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VASP
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DFT-PBE
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CO_4030164381558189396003728
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Br2F6GaN
|
Br2F6GaN
|
A6B2CD
|
[
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/6850/MD_9028156750331646274376850.json
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PO_1001615725651522462163185
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DS_r2r8k3fyb6ny_0
| 1
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VASP
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DFT-PBE
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AuCl6PdSr2
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AuCl6PdSr2
|
A6B2CD
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/4964/MD_6519458673535667576144964.json
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PO_1001686942415724275020182
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| 2025-04-16T15:43:19
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DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.893
| null | null | null | null | null |
CO_3561156211680777929830296
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[
true,
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true
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AlGaHg6Nb2
|
AlGaHg6Nb2
|
A6B2CD
|
[
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"Ga",
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[
0.1,
0.1,
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/8918/MD_2841474784332380065558918.json
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PO_1001697592740223371594224
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| 2025-04-16T16:06:08
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DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.566
| null | null | null | null | null |
CO_1030976391741747426373311
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[
true,
true,
true
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As24Be24Ga4Mo4
|
As6Be6GaMo
|
A6B6CD
|
[
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"Be",
"Ga",
"Mo"
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[
0.42857142857142855,
0.42857142857142855,
0.07142857142857142,
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33,
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33,
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] | 56
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7728/MD_4936084530554737855617728.json
| null |
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PO_1001675688188054822212169
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| 2025-04-16T17:18:55
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.558
| null | null | null | null | null |
CO_2556686092241457355283271
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[
true,
true,
true
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BiNb2Rh6Sc
|
BiNb2Rh6Sc
|
A6B2CD
|
[
"Bi",
"Nb",
"Rh",
"Sc"
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[
0.1,
0.2,
0.6,
0.1
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[
83,
41,
41,
45,
45,
45,
45,
45,
45,
21
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1092/MD_6058686829819776531901092.json
| null |
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PO_1001810342875624972710744
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| 2025-04-16T16:22:41
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DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -1.591
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CO_4703339497427380598891262
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[
true,
true,
true
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MoNiO6Tc2
|
MoNiO6Tc2
|
A6B2CD
|
[
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"Ni",
"O",
"Tc"
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[
0.1,
0.1,
0.6,
0.2
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[
42,
28,
8,
8,
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8,
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43,
43
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7957/MD_7541649898669987281067957.json
| null |
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PO_1001836884224547271100975
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| 2025-04-16T18:10:37
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DS_r2r8k3fyb6ny_0
| 1
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VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.278
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CO_1188181761057664483115665
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0,
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[
0,
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0
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[
true,
true,
true
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Fe2NaRu6Te
|
Fe2NaRu6Te
|
A6B2CD
|
[
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"Na",
"Ru",
"Te"
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[
0.2,
0.1,
0.6,
0.1
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[
26,
26,
11,
44,
44,
44,
44,
44,
44,
52
] | 10
| 4
| 0
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[
0,
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0
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5967/MD_2132333545834452394475967.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "175.33541962", "_chemical_formula_structural": "NaFe2TeRu6", "_chemical_formula_sum": "'Na1 Fe2 Te1 Ru6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Na1Fe2Te1Ru6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "2132333545834452394475967672646366976452961997971039710882483579615632936092086590405634845796904840243005548704077480750652805507194719510406113122242676", "id": "MD_2132333545834452394475967"}
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PO_1001879406320042631184648
|
10018794063200426311846486711671756263106097841652088257268855330457136619157108520635614883809704276422618762131451810088357295455584410687694778695506951
| 2025-04-16T20:33:59
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.485
| null | null | null | null | null |
CO_8776116733596222654235574
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[
true,
true,
true
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CdCu6MoZn2
|
CdCu6MoZn2
|
A6B2CD
|
[
"Cd",
"Cu",
"Mo",
"Zn"
] |
[
0.1,
0.6,
0.1,
0.2
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[
48,
29,
29,
29,
29,
29,
29,
42,
30,
30
] | 10
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| 0
|
[
0,
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0
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6116/MD_7154888778326010818816116.json
| null |
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PO_1001863737700580638863359
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| 2025-04-16T16:10:44
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DS_r2r8k3fyb6ny_0
| 1
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VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.951
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CO_4956800821492779094646963
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[
true,
true,
true
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ILiMo2Pd6
|
ILiMo2Pd6
|
A6B2CD
|
[
"I",
"Li",
"Mo",
"Pd"
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[
0.1,
0.1,
0.2,
0.6
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[
53,
3,
42,
42,
46,
46,
46,
46,
46,
46
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| 0
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5484/MD_1143382984042832359845484.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "232.10724461", "_chemical_formula_structural": "LiMo2Pd6I", "_chemical_formula_sum": "'Li1 Mo2 Pd6 I1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Li1Mo2Pd6I1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "11433829840428323598454844862887292191547026621898001829645964168515501171806576773630741839193819202120592348977488327608369198918874626142110284658695120", "id": "MD_1143382984042832359845484"}
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PO_1001837142396252544126005
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| 2025-04-16T22:04:30
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DS_r2r8k3fyb6ny_0
| 1
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VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -1.535
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CO_5580247849522424044072435
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[
true,
true,
true
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Ag2F6ScSi
|
Ag2F6ScSi
|
A6B2CD
|
[
"Ag",
"F",
"Sc",
"Si"
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[
0.2,
0.6,
0.1,
0.1
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[
47,
47,
9,
9,
9,
9,
9,
9,
21,
14
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| 4
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3838/MD_6241842716105664492163838.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "170.47930999", "_chemical_formula_structural": "ScSiAg2F6", "_chemical_formula_sum": "'Sc1 Si1 Ag2 F6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Sc1Si1Ag2F6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "6241842716105664492163838841992584318553878768459911615668535470752069131398849325600265072761845373894340606222477033089906414312327766002699695760580010", "id": "MD_6241842716105664492163838"}
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PO_1001868286558438935407081
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10018682865584389354070817516930037145401553203908222216622549807063021854376247543949070866041433549457789833229299965684445977046500170577127212250354200
| 2025-04-16T18:49:39
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DS_r2r8k3fyb6ny_0
| 1
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VASP
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DFT-PBE
| null |
[] |
[] | null | null | null | 3.312
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CO_7815306769185698913111085
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[
true,
true,
true
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Cd2GeMoRe6
|
Cd2GeMoRe6
|
A6B2CD
|
[
"Cd",
"Ge",
"Mo",
"Re"
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[
0.2,
0.1,
0.1,
0.6
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[
48,
48,
32,
42,
75,
75,
75,
75,
75,
75
] | 10
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| 0
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[
0,
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8903/MD_8422895304371621300818903.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "214.65953830", "_chemical_formula_structural": "Cd2Re6GeMo", "_chemical_formula_sum": "'Cd2 Re6 Ge1 Mo1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Cd2Re6Ge1Mo1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "8422895304371621300818903585532763706318232663990514190163084872588309004645074143472506481420109169010033151680531529789909215040180457033715448453205471", "id": "MD_8422895304371621300818903"}
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|
PO_1001807486052206882800058
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| 2025-04-16T21:21:56
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DS_r2r8k3fyb6ny_0
| 1
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VASP
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DFT-PBE
| null |
[] |
[] | null | null | null | 3.074
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CO_3935428315324271129677924
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[
true,
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true
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C6GeMgMn2
|
C6GeMgMn2
|
A6B2CD
|
[
"C",
"Ge",
"Mg",
"Mn"
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[
0.6,
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0.2
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/5203/MD_9932361223319248519295203.json
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PO_1001870135040585954485681
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10018701350405859544856814479358016878059438002714297502796292197622399606506513768592451943520932542078544959494751931912180013551590272220633810077705894
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DS_r2r8k3fyb6ny_0
| 1
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VASP
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DFT-PBE
| null |
[] |
[] | null | null | null | 0.537
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CO_1122093264971141973765102
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S2SiSnTe6
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S2SiSnTe6
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A6B2CD
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[
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[
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50,
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/2604/MD_4023356333519516461442604.json
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PO_1001865264217501360166894
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DS_r2r8k3fyb6ny_0
| 1
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VASP
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DFT-PBE
| null |
[] |
[] | null | null | null | 0.79
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CO_1185859486391472580319443
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[
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Be6Li2MoNi
|
Be6Li2MoNi
|
A6B2CD
|
[
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/9697/MD_5906566228600474599739697.json
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PO_1001895173245020155864292
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| 2025-04-16T17:08:59
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DS_r2r8k3fyb6ny_0
| 1
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VASP
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DFT-PBE
| null |
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[] | null | null | null | 1.852
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CO_1115699793609761745558790
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true
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B2CrPd6W
|
B2CrPd6W
|
A6B2CD
|
[
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[
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24,
46,
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74
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/1090/MD_1319359848594367125851090.json
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{"_cell_formula_units_Z": "1", "_cell_volume": "205.40639858", "_chemical_formula_structural": "CrB2Pd6W", "_chemical_formula_sum": "'Cr1 B2 Pd6 W1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Cr1B2Pd6W1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "13193598485943671258510906219000113212177513152846951130473724055841032049867352974123787993734203061409388789409414674501356494714079612545967888157330623", "id": "MD_1319359848594367125851090"}
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PO_1001898685006359103395720
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| 2025-04-17T18:48:22
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DS_r2r8k3fyb6ny_0
| 1
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VASP
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DFT-PBE
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[] |
[] | null | null | null | 1.65
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CO_7744014698013028968944021
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[
true,
true,
true
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Br2KMn6Ta
|
Br2KMn6Ta
|
A6B2CD
|
[
"Br",
"K",
"Mn",
"Ta"
] |
[
0.2,
0.1,
0.6,
0.1
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[
35,
35,
19,
25,
25,
25,
25,
25,
25,
73
] | 10
| 4
| 0
|
[
0,
0,
0
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6335/MD_5224496150574985121246335.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "165.45870322", "_chemical_formula_structural": "KTa(Mn3Br)2", "_chemical_formula_sum": "'K1 Ta1 Mn6 Br2'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'K1Ta1Mn6Br2'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "5224496150574985121246335387254187563020435576462177829409711456698836698863720798900733386615983181153262240220442224754019135797163585571354357859711668", "id": "MD_5224496150574985121246335"}
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PO_1001890792671518798096455
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| 2025-04-16T20:08:41
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DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -1.497
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CO_5408845112309268679702622
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0
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[
true,
true,
true
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Cl6KLi2Zn
|
Cl6KLi2Zn
|
A6B2CD
|
[
"Cl",
"K",
"Li",
"Zn"
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[
0.6,
0.1,
0.2,
0.1
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[
17,
17,
17,
17,
17,
17,
19,
3,
3,
30
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| 4
| 0
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[
0,
0,
0
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4988/MD_2456297077701229259654988.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "222.67025339", "_chemical_formula_structural": "KLi2ZnCl6", "_chemical_formula_sum": "'K1 Li2 Zn1 Cl6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'K1Li2Zn1Cl6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "2456297077701229259654988097047521617844876528801504409471775268509555243344088685326157425003636582650716370817624247584305452426439024222117439253719439", "id": "MD_2456297077701229259654988"}
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PO_1001800071369508018877129
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| 2025-04-16T17:14:02
|
DS_r2r8k3fyb6ny_0
| 1
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VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 2.94
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CO_3999639419119665563686152
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3999639419119665563686152594082711591846740771693450004715533141114985446700910016652284171194403444487046134344842789124351947804514547664699893023069067
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5.020042714471539,
4.9196040921032305,
1.334792816896615
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[
true,
true,
true
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HgMn2OsW6
|
HgMn2OsW6
|
A6B2CD
|
[
"Hg",
"Mn",
"Os",
"W"
] |
[
0.1,
0.2,
0.1,
0.6
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[
80,
25,
25,
76,
74,
74,
74,
74,
74,
74
] | 10
| 4
| 0
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[
0,
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0
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1080/MD_8581679086848391893731080.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "219.45818777", "_chemical_formula_structural": "Mn2HgOsW6", "_chemical_formula_sum": "'Mn2 Hg1 Os1 W6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Mn2Hg1Os1W6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "8581679086848391893731080569784055575389640483469833461018654785378941034344551713258999669740629906354941313710111808092630835311776983835976346866455130", "id": "MD_8581679086848391893731080"}
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PO_1001847634292694128616261
|
10018476342926941286162611866047689675405494381620963394950171248244260386746496822607678288940823606297833743141040564906390830610503682554173479129618532
| 2025-04-16T18:01:58
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.032
| null | null | null | null | null |
CO_1095849815709224162036076
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[
true,
true,
true
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Cs4Na24P4
|
CsNa6P
|
A6BC
|
[
"Cs",
"Na",
"P"
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[
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0.75,
0.125
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11,
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15,
15
] | 32
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1816/MD_2912620791630583476161816.json
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PO_1001816626936871195187003
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10018166269368711951870033434926114749622166803872268093558855120905601139771917263221882106176122410010465195005454723234869865871988414849582461743994163
| 2025-04-17T18:37:27
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -2.485
| null | null | null | null | null |
CO_1315044608867537757070076
|
13150446088675377570700767234196801864454326217110495644187478316238387187627287800565825272324499893814909339987341430481774673830576678524242098001438574
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1.6538269157477288,
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[
true,
true,
true
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F6LiMgV2
|
F6LiMgV2
|
A6B2CD
|
[
"F",
"Li",
"Mg",
"V"
] |
[
0.6,
0.1,
0.1,
0.2
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[
9,
9,
9,
9,
9,
9,
3,
12,
23,
23
] | 10
| 4
| 0
|
[
0,
0,
0
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6847/MD_1027394683624958712556847.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "132.96184678", "_chemical_formula_structural": "LiMgV2F6", "_chemical_formula_sum": "'Li1 Mg1 V2 F6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Li1Mg1V2F6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "10273946836249587125568476389050855377691382473268656525152191247160708695160285358240735099679909870589763659378468382303480012518029603110589443343127110", "id": "MD_1027394683624958712556847"}
|
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|
PO_1001884506012755674365726
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| 2025-04-16T16:29:37
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.323
| null | null | null | null | null |
CO_1122720815420188309086402
|
11227208154201883090864025051120340770131109811465847964987634193531769224933009062450752122801684465048755223097412136864373707865467394147027817764189571
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0
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[
7.31061562,
4.220785896148882,
2.9845463291034138
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[
true,
true,
true
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Al6Br2MoSe
|
Al6Br2MoSe
|
A6B2CD
|
[
"Al",
"Br",
"Mo",
"Se"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
13,
13,
13,
13,
13,
13,
35,
35,
42,
34
] | 10
| 4
| 0
|
[
0,
0,
0
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[
"carolina_materials_171499"
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2043/MD_6216147596457018758312043.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "276.27834908", "_chemical_formula_structural": "Al6MoSeBr2", "_chemical_formula_sum": "'Al6 Mo1 Se1 Br2'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Al6Mo1Se1Br2'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "6216147596457018758312043328525866693119886402547168754760468752466881328027051522508393972240074837464171835236681296891641689713671944451081052017974702", "id": "MD_6216147596457018758312043"}
|
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|
PO_1001754407003512823605409
|
10017544070035128236054093821374145371087841282263829744314937068287904896705024433954504727162143814109353179492795712522413020774315050236051924541563448
| 2025-04-16T21:43:25
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -2.227
| null | null | null | null | null |
CO_9190729569640859617261658
|
9190729569640859617261658688731768705814616836571339152561768619844848022438675499959761970541521004436877295764358156384302313899329565696724230124856829
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11239111321250260922007952215846949036483871305983498127820602906203453177891819254958573521796510028303771561206032973230800301846181516194141896945730033
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0
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3.596627865438596
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[
2.9366343550000003,
1.6954666353707528,
1.1988759551461987
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] |
[
true,
true,
true
] |
AlCrF6Sn2
|
AlCrF6Sn2
|
A6B2CD
|
[
"Al",
"Cr",
"F",
"Sn"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
13,
24,
9,
9,
9,
9,
9,
9,
50,
50
] | 10
| 4
| 0
|
[
0,
0,
0
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[
"carolina_materials_111791"
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1571/MD_1107648042455673275641571.json
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PO_1001748259982439705924153
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DS_r2r8k3fyb6ny_0
| 1
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VASP
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DFT-PBE
| null |
[] |
[] | null | null | null | 0.805
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CO_1150184022841589679769020
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As6B6NaY
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A6B6CD
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/9141/MD_1047122051059110330079141.json
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PO_1001727385002880645060343
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DS_r2r8k3fyb6ny_0
| 1
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VASP
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DFT-PBE
| null |
[] |
[] | null | null | null | 1.963
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CO_1471571317065281897895101
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Fe6PdScSe2
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Fe6PdScSe2
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A6B2CD
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/1876/MD_6973536022795002214441876.json
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PO_1001771271319093695904258
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| 2025-04-16T19:07:32
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DS_r2r8k3fyb6ny_0
| 1
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VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 2.978
| null | null | null | null | null |
CO_8609145722068738156553693
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C6AsMn2Y
|
AsC6Mn2Y
|
A6B2CD
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[
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[
0.1,
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2846/MD_2630798632186240321472846.json
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{"_cell_formula_units_Z": "1", "_cell_volume": "139.27077847", "_chemical_formula_structural": "YMn2AsC6", "_chemical_formula_sum": "'Y1 Mn2 As1 C6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Y1Mn2As1C6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "2630798632186240321472846087769354665037034128439192617987998548307357952247450743977039158027092935309627005499233670851900201130667669576516172752824580", "id": "MD_2630798632186240321472846"}
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PO_1001719944689675198240557
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| 2025-04-16T18:14:17
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DS_r2r8k3fyb6ny_0
| 1
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VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.909
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CO_1447142551414442809788608
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[
true,
true,
true
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Mg4Ni4S24
|
MgNiS6
|
A6BC
|
[
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"Ni",
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[
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16,
16,
16,
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16,
16,
16,
16,
16
] | 32
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5376/MD_1904663823756819606035376.json
| null |
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PO_1001713729176668764237300
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10017137291766687642373007475228410057634665121427023742178745867361921282302365282989822641487271272134649433322304005952748212739145175382027683417572141
| 2025-04-16T21:51:00
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DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.283
| null | null | null | null | null |
CO_1157451828914127781840008
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[
true,
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true
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Co6Hf2SSr
|
Co6Hf2SSr
|
A6B2CD
|
[
"Co",
"Hf",
"S",
"Sr"
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[
0.6,
0.2,
0.1,
0.1
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[
27,
27,
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27,
72,
72,
16,
38
] | 10
| 4
| 0
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3858/MD_9146913677253004239893858.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "197.90403905", "_chemical_formula_structural": "SrHf2Co6S", "_chemical_formula_sum": "'Sr1 Hf2 Co6 S1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Sr1Hf2Co6S1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "914691367725300423989385857688521833841697733370231259047175603273004373010334889616439447925993888266248302990920037568441667562338444736076862636040352", "id": "MD_9146913677253004239893858"}
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|
PO_1001707261865561775182933
|
10017072618655617751829333485855925760488606434834890375052663720445644183263674856688499862124983537420977901448452009573563344379213698969125971451750502
| 2025-04-16T20:44:11
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -1.275
| null | null | null | null | null |
CO_9008375942233924365249420
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H24B4Be4V4
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BBeH6V
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A6BCD
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/5623/MD_1175220149845767831595623.json
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PO_1001736179727593353516370
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DS_r2r8k3fyb6ny_0
| 1
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VASP
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DFT-PBE
| null |
[] |
[] | null | null | null | 0.99
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CO_5346736250456185897985794
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BGa2NiZr6
|
BGa2NiZr6
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A6B2CD
|
[
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/9678/MD_1219945858119679636759678.json
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PO_1001739220655531158697053
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| 2025-04-16T16:08:56
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DS_r2r8k3fyb6ny_0
| 1
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VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.892
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CO_5720952844929327851955207
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[
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BeIr6SiTe2
|
BeIr6SiTe2
|
A6B2CD
|
[
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[
0.1,
0.6,
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7817/MD_8911175869871312910147817.json
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|
PO_1001705531335290732880905
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| 2025-04-17T18:06:06
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 2.361
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CO_5168376497607200380044645
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C6CdNbPb2
|
C6CdNbPb2
|
A6B2CD
|
[
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/9809/MD_7773830549620531564109809.json
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PO_1001739014171806541087428
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DS_r2r8k3fyb6ny_0
| 1
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VASP
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DFT-PBE
| null |
[] |
[] | null | null | null | 0.143
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CO_4627010443129993480186431
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Al2MgPd6Ta
|
Al2MgPd6Ta
|
A6B2CD
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/7356/MD_7569676597984857586177356.json
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PO_1001762711853471987864095
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| 2025-04-16T20:57:06
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DS_r2r8k3fyb6ny_0
| 1
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VASP
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DFT-PBE
| null |
[] |
[] | null | null | null | 1.502
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CO_3148814603188429037577696
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H4Hg4Li24Nb24
|
HHgLi6Nb6
|
A6B6CD
|
[
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7733/MD_4701560628036606976927733.json
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PO_1001773800966926789848556
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DS_r2r8k3fyb6ny_0
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VASP
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DFT-PBE
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[] |
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CO_3057217799644962679156547
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AgCdF6Ni2
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AgCdF6Ni2
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A6B2CD
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/4077/MD_7188591818986274573474077.json
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PO_1001793859096771502906851
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DS_r2r8k3fyb6ny_0
| 1
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VASP
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DFT-PBE
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[] |
[] | null | null | null | -0.832
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CO_2081249910923924154806933
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B24Cl4N24
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B6ClN6
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A6B6C
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/0015/MD_1139117465694839969830015.json
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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PO_1001710338924244347648325
|
10017103389242443476483252526454763365421529577468057890913947225414780190872709406693960487530718257688086408538275097941471373022691617311909081791968426
| 2025-04-16T16:56:02
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -1.662
| null | null | null | null | null |
CO_2273732532640241824345902
|
2273732532640241824345902310406436041689781920631575287549674982183994578875718277419718376117781606567015727839959940055414607498952426933519170011850620
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[
2.583121275,
1.491365763470699,
1.054554844579584
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] |
[
true,
true,
true
] |
BCoN6Te2
|
BCoN6Te2
|
A6B2CD
|
[
"B",
"Co",
"N",
"Te"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
5,
27,
7,
7,
7,
7,
7,
7,
52,
52
] | 10
| 4
| 0
|
[
0,
0,
0
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[
"carolina_materials_72274"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2147/MD_8547845339444469373502147.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "97.50106894", "_chemical_formula_structural": "CoB(TeN3)2", "_chemical_formula_sum": "'Co1 B1 Te2 N6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Co1B1Te2N6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "854784533944446937350214729964747141249936168077711112766256443265446792153874886129798837652929082865556917645269989905381055944992436226970224517036525", "id": "MD_8547845339444469373502147"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001981233710434530018391
|
1001981233710434530018391022263015230038080849359284324742829227623355882880915480029497707916809782082245449564816087452323465964961109179188859185505381
| 2025-04-16T15:43:19
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.489
| null | null | null | null | null |
CO_4343530844487352293335484
|
4343530844487352293335484804361368185560490386118077600750958456220179369696110686952254481508107327887187757537625542734953744198483932360858949231444330
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0
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[
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[
0,
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[
true,
true,
true
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AlB6Nb2Tl
|
AlB6Nb2Tl
|
A6B2CD
|
[
"Al",
"B",
"Nb",
"Tl"
] |
[
0.1,
0.6,
0.2,
0.1
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[
13,
5,
5,
5,
5,
5,
5,
41,
41,
81
] | 10
| 4
| 0
|
[
0,
0,
0
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[
"carolina_materials_6906"
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1858/MD_8758125692555428042381858.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "164.72558725", "_chemical_formula_structural": "Nb2AlTlB6", "_chemical_formula_sum": "'Nb2 Al1 Tl1 B6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Nb2Al1Tl1B6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "8758125692555428042381858237087286740451410629436035910353745881097155295937729725987480743562207481569448657050510141038292456792706910810103515722081561", "id": "MD_8758125692555428042381858"}
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|
End of preview. Expand
in Data Studio
Cite this dataset
Zhao, Y., Al-Fahdi, M., Hu, M., Siriwardane, E. M. D., Song, Y., Nasiri, A., and Hu, J. Carolina Materials. ColabFit, 2023. https://doi.org/10.60732/f2f98394
Cite this dataset
Zhao, Y., Al-Fahdi, M., Hu, M., Siriwardane, E. M. D., Song, Y., Nasiri, A., and Hu, J. Carolina Materials. ColabFit, 2023. https://doi.org/10.60732/f2f98394This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_r2r8k3fyb6ny_0
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Dataset Name
Carolina Materials
Description
Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials. The database is built using structures from OQMD, Materials Project and ICSD, as well as ML generated structures validated by DFT.
Dataset authors
Yong Zhao, Mohammed Al-Fahdi, Ming Hu, Edirisuriya M. D. Siriwardane, Yuqi Song, Alireza Nasiri, Jianjun Hu
Publication
https://doi.org/10.1002/advs.202100566
Original data link
https://zenodo.org/records/8381476
License
CC-BY-4.0
Number of unique molecular configurations
214267
Number of atoms
3168298
Elements included
Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, F, Fe, Ga, Ge, H, Hf, Hg, I, In, Ir, K, Li, Mg, Mn, Mo, N, Na, Nb, Ni, O, Os, P, Pb, Pd, Po, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sn, Sr, Ta, Tc, Te, Ti, Tl, V, W, Y, Zn, Zr
Properties included
formation energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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