Datasets:
Entalpic
/
LeMat-Cat-OC20

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oc20
H4 C2 + Ti18 Rh54 -> Ti18 H4 Rh54 C2
null
null
[]
[]
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[ null ]
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[]
[]
oc20
N2 O3 + K20 Zn20 As20 -> K20 Zn20 As20 N2 O3
null
null
[]
[]
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{ "shift": 0.167, "sites_coords": [ [ 9.07, 9.17, 31.59 ] ], "top": true }
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oc20
H3 C1 N2 + Au16 Cl48 -> H3 Au16 C1 N2 Cl48
null
null
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oc20
H4 C2 + Zr48 Si16 -> Zr48 Si16 H4 C2
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[]
[]
oc20
C1 O1 + Cr12 Si12 Ru24 -> Cr12 Si12 Ru24 C1 O1
null
null
[]
[]
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[ null ]
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[]
[]
[]
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[ 1, 1, 1 ]
{ "shift": 0.042, "sites_coords": [ [ 5.78, 0.93, 20.74 ] ], "top": false }
[]
[]
oc20
H3 C2 O1 + Ca6 As24 Rh36 -> Ca6 As24 H3 Rh36 C2 O1
null
null
[]
[]
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oc20
H3 C2 O1 + Ca16 In16 Au16 -> Ca16 In16 H3 Au16 C2 O1
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[ 2, 2, 1 ]
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oc20
H3 C1 N2 + Hf16 Sn16 Rh32 -> Hf16 Sn16 H3 Rh32 C1 N2
null
null
[]
[]
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[ 2, 1, 1 ]
{ "shift": 0.062, "sites_coords": [ [ 5.25, 7.1, 21.31 ] ], "top": true }
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oc20
H3 C1 N2 + Cu16 Au48 -> Cu16 H3 Au48 C1 N2
null
null
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[ 1, 1, 1 ]
{ "shift": 0.062, "sites_coords": [ [ 2.87, 2.07, 22.63 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Ir72 W24 -> Ir72 H3 W24 C2 O1
null
null
[]
[]
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[ 2, 1, 0 ]
{ "shift": 0, "sites_coords": [ [ 2.79, 7.63, 24.3 ] ], "top": true }
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oc20
H4 C2 + Y50 Ga30 -> Y50 Ga30 H4 C2
null
null
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[ 2, 1, 2 ]
{ "shift": 0.01, "sites_coords": [ [ 16.64, 6.12, 26.14 ], [ 17.27, 5.07, 25.38 ] ], "top": true }
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oc20
H3 C2 O1 + Cr16 Ga16 Co32 -> Cr16 Ga16 Co32 H3 C2 O1
null
null
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{ "shift": 0.125, "sites_coords": [ [ 2.03, 5.73, 20.53 ] ], "top": true }
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oc20
H4 N2 + Sc36 Sb12 -> Sc36 Sb12 H4 N2
null
null
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[ null ]
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[]
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[ 2, 1, 2 ]
{ "shift": 0.083, "sites_coords": [ [ 3.1, 3.45, 24.28 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Nb64 As64 -> Nb64 As64 H3 C2 O1
null
null
[]
[]
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[ 2, 2, 1 ]
{ "shift": 0.021, "sites_coords": [ [ 1.24, 13.93, 20.87 ] ], "top": false }
[]
[]
oc20
H3 C2 O1 + Nb24 Zn2 Se32 -> Nb24 Zn2 H3 Se32 C2 O1
null
null
[]
[]
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[]
[]
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oc20
C1 O1 + Zr12 Ni24 P24 -> Zr12 Ni24 P24 C1 O1
null
null
[]
[]
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[ 2, 1, 2 ]
{ "shift": 0.044, "sites_coords": [ [ 2.28, 5.95, 22.63 ] ], "top": true }
[]
[]
oc20
C1 O1 + Y27 Rh27 -> Y27 Rh27 C1 O1
null
null
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{ "shift": 0.25, "sites_coords": [ [ 1.73, 2.21, 20.79 ] ], "top": true }
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oc20
C1 O1 + Fe16 Ni32 S64 -> Fe16 Ni32 C1 S64 O1
null
null
[]
[]
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{ "shift": 0.004, "sites_coords": [ [ 3.33, 4.06, 26.06 ] ], "top": true }
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oc20
H4 C2 + Na32 Pt64 -> Na32 H4 Pt64 C2
null
null
[]
[]
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[ 1, 1, 0 ]
{ "shift": 0.062, "sites_coords": [ [ 5.4, 0.72, 22.26 ], [ 5.4, 2.09, 21.8 ] ], "top": true }
[]
[]
oc20
N2 O3 + Te32 Rh48 -> Te32 Rh48 N2 O3
null
null
[]
[]
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[ 2, 2, 1 ]
{ "shift": 0.206, "sites_coords": [ [ 0.58, 13.85, 22.39 ] ], "top": false }
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oc20
C1 O1 + Ta40 Ni20 -> Ta40 Ni20 C1 O1
null
null
[]
[]
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[]
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oc20
H3 C2 O1 + Sc36 In12 -> Sc36 In12 H3 C2 O1
null
null
[]
[]
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[ null ]
[]
[]
[]
[]
[ 2, 1, 0 ]
{ "shift": 0.083, "sites_coords": [ [ 0, 3.73, 28.21 ] ], "top": false }
[]
[]
oc20
H3 C2 O1 + Fe40 Si40 -> Fe40 Si40 H3 C2 O1
null
null
[]
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[ 2, 2, 1 ]
{ "shift": 0.152, "sites_coords": [ [ 1.92, 2.51, 19.86 ] ], "top": true }
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oc20
H4 N2 + Ca36 Zn12 -> Ca36 Zn12 H4 N2
null
null
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{ "shift": 0.08, "sites_coords": [ [ 2.78, 5.95, 33.91 ] ], "top": false }
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oc20
C1 O1 + Zr24 Ti24 N48 -> Zr24 Ti24 C1 N48 O1
null
null
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[ null ]
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[ 2, 1, 0 ]
{ "shift": 0.083, "sites_coords": [ [ 1.12, 11.63, 24 ] ], "top": false }
[]
[]
oc20
N2 O3 + Ca48 H96 -> Ca48 H96 N2 O3
null
null
[]
[]
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[]
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[]
[]
[ 1, 2, 1 ]
{ "shift": 0.333, "sites_coords": [ [ 12.62, 12.86, 25.02 ] ], "top": true }
[]
[]
oc20
H3 C1 N2 + Hf24 Hg8 -> Hf24 Hg8 H3 C1 N2
null
null
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oc20
H4 N2 + Na16 P16 N32 -> Na16 P16 H4 N34
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{ "shift": 0.187, "sites_coords": [ [ 3.3, 2.72, 23.06 ] ], "top": true }
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oc20
H4 N2 + Ti72 Si24 -> Ti72 Si24 H4 N2
null
null
[]
[]
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[ 2, 1, 0 ]
{ "shift": 0, "sites_coords": [ [ 1.85, 4.53, 23.77 ] ], "top": true }
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oc20
H4 C2 + Sc24 Ga48 -> Sc24 Ga48 H4 C2
null
null
[]
[]
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{ "shift": 0.083, "sites_coords": [ [ 5.02, 1.96, 22.88 ], [ 3.7, 1.52, 22.49 ] ], "top": true }
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oc20
H3 C1 N2 + Sr32 Zn32 -> Sr32 Zn32 H3 C1 N2
null
null
[]
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oc20
H3 C2 O1 + Zr48 Au16 -> Zr48 H3 Au16 C2 O1
null
null
[]
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[ 2, 1, 1 ]
{ "shift": 0.031, "sites_coords": [ [ 7.12, 2.28, 22.8 ] ], "top": true }
[]
[]
oc20
H4 N2 + Ca16 Cu16 P16 -> Ca16 Cu16 P16 H4 N2
null
null
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{ "shift": 0.167, "sites_coords": [ [ 2.26, 2.6, 19.87 ] ], "top": false }
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oc20
C1 O1 + Zr24 Co24 Ni24 -> Zr24 Co24 Ni24 C1 O1
null
null
[]
[]
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{ "shift": 0.042, "sites_coords": [ [ 7.34, 1.21, 22.37 ] ], "top": false }
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[]
oc20
N2 O3 + Sc60 Ru36 -> Sc60 Ru36 N2 O3
null
null
[]
[]
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[ 2, 1, 0 ]
{ "shift": 0.153, "sites_coords": [ [ 0.08, 16.16, 22.82 ] ], "top": false }
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[]
oc20
C1 O1 + Ga32 Te48 -> Ga32 Te48 C1 O1
null
null
[]
[]
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[ 2, 1, -2 ]
{ "shift": 0.001, "sites_coords": [ [ 5.94, 1.88, 22.97 ] ], "top": true }
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[]
oc20
H4 C2 + Co48 Si24 -> Co48 Si24 H4 C2
null
null
[]
[]
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{ "shift": 0.14, "sites_coords": [ [ 5.81, 6.22, 24.62 ], [ 7.25, 6.22, 24.62 ] ], "top": true }
[]
[]
oc20
N2 O3 + Mo48 Rh24 -> Mo48 Rh24 N2 O3
null
null
[]
[]
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null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "N", "N", "O", "O", "O" ], "system_name": "N2 O3star" } ]
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[]
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[ 1, 2, 1 ]
{ "shift": 0.027, "sites_coords": [ [ 10.01, 0.67, 21.21 ] ], "top": false }
[]
[]
oc20
H3 C1 N2 + Nb54 C27 S54 -> Nb54 H3 C28 S54 N2
null
null
[]
[]
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[ null ]
[]
[]
[]
[]
[ 1, 0, -1 ]
{ "shift": 0.021, "sites_coords": [ [ 6.28, 18.05, 28.09 ] ], "top": false }
[]
[]
oc20
H4 C2 + Ti120 Si96 -> Ti120 Si96 H4 C2
null
null
[]
[]
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"Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "C", "C", "H", "H", "H", "H" ], "system_name": "H4 C2star" } ]
[ null ]
[]
[]
[]
[]
[ 1, 0, 2 ]
{ "shift": 0.114, "sites_coords": [ [ 6.98, 3.16, 29.85 ], [ 7.41, 2.23, 28.84 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + V18 Ir54 -> V18 Ir54 H3 C2 O1
null
null
[]
[]
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[ 2, 1, 0 ]
{ "shift": 0.083, "sites_coords": [ [ 0.73, 4.38, 23.97 ] ], "top": false }
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oc20
H3 C2 O1 + Cr48 As36 -> Cr48 As36 H3 C2 O1
null
null
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[ 0, 1, 2 ]
{ "shift": 0.051, "sites_coords": [ [ 1.67, 6, 27.7 ] ], "top": true }
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oc20
H3 C2 O1 + Zr32 Cu16 Os16 -> Zr32 Cu16 Os16 H3 C2 O1
null
null
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[ 1, 1, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 0.89, 3.93, 23.96 ] ], "top": true }
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oc20
H4 N2 + Nb48 Rh16 -> Nb48 H4 Rh16 N2
null
null
[]
[]
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oc20
H3 C2 O1 + Ag24 Bi24 Te48 -> Ag24 Bi24 Te48 H3 C2 O1
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[ null ]
[]
[]
[]
[]
[ 2, 0, 1 ]
{ "shift": 0.019, "sites_coords": [ [ 1.94, 30.48, 17.81 ] ], "top": false }
[]
[]
oc20
H4 N2 + Mn20 As20 -> Mn20 As20 H4 N2
null
null
[]
[]
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[ null ]
[]
[]
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[ null ]
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[ null ]
[]
[]
[]
[]
[ 1, 2, 2 ]
{ "shift": 0.032, "sites_coords": [ [ -2.19, 6.36, 24.65 ] ], "top": false }
[]
[]
oc20
N2 O3 + P48 W24 -> P48 W24 N2 O3
null
null
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[ 2, 2, -1 ]
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oc20
H4 C2 + Mn18 Si36 Pd54 -> Mn18 Si36 Pd54 H4 C2
null
null
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[ 1, 2, 0 ]
{ "shift": 0.027, "sites_coords": [ [ 9.35, 8.26, 23.32 ], [ 8.86, 7.12, 22.58 ] ], "top": true }
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oc20
H3 C2 O1 + Ag8 Te80 Au32 -> Ag8 Te80 H3 Au32 C2 O1
null
null
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[ null ]
[]
[]
[]
[]
[ 0, 2, 1 ]
{ "shift": 0.136, "sites_coords": [ [ 0.43, 18.65, 17.75 ] ], "top": true }
[]
[]
oc20
N2 O3 + Mo24 Pt24 -> Mo24 Pt24 N2 O3
null
null
[]
[]
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[ null ]
[]
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[ null ]
[]
[]
[]
[]
[ 2, 0, 1 ]
{ "shift": 0, "sites_coords": [ [ 7.19, 4.42, 18.65 ] ], "top": true }
[]
[]
oc20
H4 N2 + Ca12 Cu24 As24 -> Ca12 Cu24 As24 H4 N2
null
null
[]
[]
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{ "shift": 0.042, "sites_coords": [ [ 2.15, 5.96, 21.64 ] ], "top": false }
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oc20
H3 C1 N2 + Ni36 Bi24 S24 -> Ni36 Bi24 H3 C1 S24 N2
null
null
[]
[]
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{ "shift": 0.129, "sites_coords": [ [ 7.88, 4.4, 24.8 ] ], "top": true }
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oc20
H3 C2 O1 + Na6 V12 Se24 -> Na6 V12 H3 Se24 C2 O1
null
null
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[ null ]
[]
[]
[]
[]
[ 1, 2, -2 ]
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[]
[]
oc20
C1 O1 + Nb9 In9 Se18 -> Nb9 In9 Se18 C1 O1
null
null
[]
[]
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[ null ]
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[]
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[ null ]
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[ null ]
[]
[]
[]
[]
[ 2, 1, 2 ]
{ "shift": 0.167, "sites_coords": [ [ 2.77, 4.14, 19.57 ] ], "top": true }
[]
[]
oc20
H3 C1 N2 + Ta60 N72 -> Ta60 H3 C1 N74
null
null
[]
[]
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[ 2, 1, 1 ]
{ "shift": 0.097, "sites_coords": [ [ 0.89, 4.07, 20.29 ] ], "top": true }
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oc20
C1 O1 + Cr40 Si24 C8 -> Cr40 Si24 C9 O1
null
null
[]
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[ 2, -1, 2 ]
{ "shift": 0.051, "sites_coords": [ [ 10.44, 7.53, 23.93 ] ], "top": true }
[]
[]
oc20
H3 C1 N2 + Hf80 Ge64 -> Hf80 Ge64 H3 C1 N2
null
null
[]
[]
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[ null ]
[]
[]
[]
[]
[ 2, 2, 1 ]
{ "shift": 0.012, "sites_coords": [ [ 2.12, 8.37, 22.73 ] ], "top": false }
[]
[]
oc20
H4 C2 + W64 C32 -> H4 W64 C34
null
null
[]
[]
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[ 2, 0, 1 ]
{ "shift": 0, "sites_coords": [ [ 7.23, 8.08, 18.7 ], [ 7.61, 8.73, 17.48 ] ], "top": true }
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oc20
N2 O3 + Sc18 Ge18 Os18 -> Sc18 Ge18 Os18 N2 O3
null
null
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{ "shift": 0.085, "sites_coords": [ [ 3.35, 4.87, 18.07 ] ], "top": false }
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oc20
H3 C2 O1 + Mo48 P48 Rh48 -> Mo48 P48 H3 Rh48 C2 O1
null
null
[]
[]
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{ "shift": 0.085, "sites_coords": [ [ 2.95, 9.19, 24.24 ] ], "top": false }
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oc20
H3 C2 O1 + Tl54 Pb54 -> Tl54 H3 Pb54 C2 O1
null
null
[]
[]
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[ 2, 0, 1 ]
{ "shift": 0.042, "sites_coords": [ [ 0.99, 3.3, 24.55 ] ], "top": false }
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oc20
H3 C2 O1 + V36 Te32 -> V36 Te32 H3 C2 O1
null
null
[]
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[ 2, 2, -1 ]
{ "shift": 0.136, "sites_coords": [ [ 7.46, 1.96, 20.69 ] ], "top": true }
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oc20
H4 N2 + Ge48 N64 -> Ge48 H4 N66
null
null
[]
[]
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[ 2, 1, 1 ]
{ "shift": 0.171, "sites_coords": [ [ 1.02, 9.51, 24.01 ] ], "top": false }
[]
[]
oc20
H4 C2 + Ti24 Zn24 Ni48 -> Ti24 Zn24 Ni48 H4 C2
null
null
[]
[]
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[ 2, 1, 0 ]
{ "shift": 0.042, "sites_coords": [ [ 6.79, 9.34, 20.03 ], [ 5.97, 10.29, 19.32 ] ], "top": false }
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oc20
H4 N2 + Re36 Ru12 -> Re36 Ru12 H4 N2
null
null
[]
[]
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[ 2, 1, 0 ]
{ "shift": 0.166, "sites_coords": [ [ 1.08, 6.66, 18.42 ] ], "top": false }
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oc20
H3 C2 O1 + V24 As24 Rh24 -> V24 As24 H3 Rh24 C2 O1
null
null
[]
[]
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"chemical_formula_descriptive": "V24 As24 H3 Rh24 C2 O1", "chemical_formula_reduced": "As24C2H3ORh24V24", "dimension_types": [ 1, 1, 1 ], "elements": [ "As", "C", "H", "O", "Rh", "V" ], "elements_ratios": [ 0.3076923076923077, 0.02564102564102564, 0.038461538461538464, 0.01282051282051282, 0.3076923076923077, 0.3076923076923077 ], "lattice_vectors": [ [ 12.328418731689453, 0, -3.9129433631896973 ], [ 0, 7.310852527618408, -3.9129433631896973 ], [ 0, 0, 39.129432678222656 ] ], "nelements": 6, "nperiodic_dimensions": 3, "nsites": 78, "species": [ { "attached": null, "chemical_symbols": [ "As" ], "concentration": [ 1 ], "mass": null, "name": "As", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "C", "C", "H", "H", "H", "O" ], "system_name": "H3 C2 O1star" } ]
[ null ]
[]
[]
[]
[]
[ 2, 1, 2 ]
{ "shift": 0.212, "sites_coords": [ [ 0.78, 2.1, 24.45 ] ], "top": true }
[]
[]
oc20
N2 O3 + Mn24 Sb24 -> Mn24 Sb24 N2 O3
null
null
[]
[]
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[ null ]
[]
[]
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[ null ]
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[]
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[ null ]
[]
[]
[]
[]
[ 2, 1, 0 ]
{ "shift": 0.056, "sites_coords": [ [ 1.17, 4.44, 19.84 ] ], "top": false }
[]
[]
oc20
H4 C2 + Ru20 S40 -> Ru20 H4 C2 S40
null
null
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[ 2, 2, 1 ]
{ "shift": 0.045, "sites_coords": [ [ 7.17, 4.97, 24.74 ], [ 7.89, 3.72, 24.74 ] ], "top": true }
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oc20
H3 C1 N2 + Sr16 As32 Ru32 -> Sr16 As32 Ru32 H3 C1 N2
null
null
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[ null ]
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[ 2, 0, 1 ]
{ "shift": 0.035, "sites_coords": [ [ 5.9, 16.33, 15.12 ] ], "top": true }
[]
[]
oc20
C1 O1 + Zr64 Ga96 -> Zr64 Ga96 C1 O1
null
null
[]
[]
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[ 2, 1, 2 ]
{ "shift": 0.214, "sites_coords": [ [ 7.14, 2.73, 20.98 ] ], "top": false }
[]
[]
oc20
H4 N2 + Cr16 P64 -> Cr16 P64 H4 N2
null
null
[]
[]
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[ 1, 2, 1 ]
{ "shift": 0.041, "sites_coords": [ [ 5.62, 4.92, 28.8 ] ], "top": false }
[]
[]
oc20
H4 C2 + Ca24 Cd12 Ga12 -> Ca24 Cd12 Ga12 H4 C2
null
null
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[ 1, 1, 1 ]
{ "shift": 0.042, "sites_coords": [ [ 5.4, 3.28, 26.16 ], [ 5.4, 4.71, 25.94 ] ], "top": false }
[]
[]
oc20
C1 O1 + Zr32 Tc16 Pd16 -> Zr32 Tc16 Pd16 C1 O1
null
null
[]
[]
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[ null ]
[]
[]
[]
[]
[ 2, 1, 1 ]
{ "shift": 0.062, "sites_coords": [ [ 4.48, 9.39, 22.05 ] ], "top": true }
[]
[]
oc20
C1 O1 + Zr36 Cu18 -> Zr36 Cu18 C1 O1
null
null
[]
[]
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[ null ]
[]
[]
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[ null ]
[]
[]
[]
[]
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[ null ]
[]
[]
[]
[]
[ 0, 0, 1 ]
{ "shift": 0.25, "sites_coords": [ [ 1.63, 1.63, 24.05 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Cr12 Se24 -> Cr12 H3 Se24 C2 O1
null
null
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oc20
H4 C2 + Nb36 N36 -> Nb36 H4 C2 N36
null
null
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[ 1, 0, 2 ]
{ "shift": 0.167, "sites_coords": [ [ 4.96, 3.52, 26.09 ], [ 4.91, 2.18, 25.56 ] ], "top": true }
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[]
oc20
N2 O3 + Si36 P36 -> Si36 P36 N2 O3
null
null
[]
[]
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oc20
H3 C2 O1 + V18 Pt54 -> V18 H3 Pt54 C2 O1
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oc20
N2 O3 + Cr16 Sb16 Se48 -> Cr16 Sb16 Se48 N2 O3
null
null
[]
[]
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[ null ]
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"Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "N", "N", "O", "O", "O" ], "system_name": "N2 O3star" } ]
[ null ]
[]
[]
[]
[]
[ 2, 1, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 0.35, 4.7, 17.35 ] ], "top": true }
[]
[]
oc20
C1 O1 + Zn20 Pd40 -> Zn20 Pd40 C1 O1
null
null
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[ 1, 2, 2 ]
{ "shift": 0.03, "sites_coords": [ [ 7.78, 0.93, 26.62 ] ], "top": true }
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oc20
C1 O1 + Ge24 Os12 -> Ge24 Os12 C1 O1
null
null
[]
[]
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{ "shift": 0.071, "sites_coords": [ [ 8.89, 4.55, 19.81 ] ], "top": true }
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oc20
C1 O1 + Si18 N6 Cl54 -> Si18 C1 N6 Cl54 O1
null
null
[]
[]
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[]
[]
[]
[]
[ 2, 1, 0 ]
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[]
[]
oc20
C1 O1 + Ti12 Zn12 Ni24 -> Ti12 Zn12 Ni24 C1 O1
null
null
[]
[]
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[ null ]
[]
[]
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[ null ]
[]
[]
[]
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[ 1, 1, 1 ]
{ "shift": 0.042, "sites_coords": [ [ 2.1, 1.21, 21.25 ] ], "top": true }
[]
[]
oc20
H3 C1 N2 + Zn84 S84 -> Zn84 H3 C1 S84 N2
null
null
[]
[]
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[ 2, 1, 0 ]
{ "shift": 0.167, "sites_coords": [ [ 11.61, 8.97, 20.83 ] ], "top": true }
[]
[]
oc20
C1 O1 + Si32 Ru32 -> Si32 Ru32 C1 O1
null
null
[]
[]
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oc20
H3 C2 O1 + Ir36 Ru36 -> Ir36 Ru36 H3 C2 O1
null
null
[]
[]
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oc20
H4 N2 + Sr8 Zn40 -> Sr8 Zn40 H4 N2
null
null
[]
[]
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[ null ]
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[ 1, 1, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 5.48, 1.87, 23.16 ] ], "top": false }
[]
[]
oc20
H4 N2 + Ga36 Ni36 -> Ga36 Ni36 H4 N2
null
null
[]
[]
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[ null ]
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[]
[]
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[ 2, 1, 0 ]
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oc20
H3 C2 O1 + Zr20 Co10 P10 -> Zr20 Co10 P10 H3 C2 O1
null
null
[]
[]
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[ null ]
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[ null ]
[]
[]
[]
[]
[ 1, 2, 2 ]
{ "shift": 0.1, "sites_coords": [ [ 11.59, 2.62, 21.39 ] ], "top": true }
[]
[]
oc20
H3 C1 N2 + Bi24 Pd36 Se24 -> Bi24 Pd36 H3 Se24 C1 N2
null
null
[]
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oc20
C1 O1 + Nb18 In18 Se36 -> Nb18 In18 Se36 C1 O1
null
null
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[ 2, 0, 1 ]
{ "shift": 0.382, "sites_coords": [ [ 4.16, 13.16, 16.9 ] ], "top": true }
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[]
oc20
H3 C1 N2 + Mo72 Pt24 -> Mo72 H3 Pt24 C1 N2
null
null
[]
[]
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[ 1, 1, 1 ]
{ "shift": 0.042, "sites_coords": [ [ 9.06, 10.72, 21.34 ] ], "top": true }
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oc20
C1 O1 + Sc12 Ga36 -> Sc12 Ga36 C1 O1
null
null
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{ "shift": 0.167, "sites_coords": [ [ 8.1, 8.93, 18.16 ] ], "top": true }
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oc20
H4 C2 + Hf24 Co24 -> Hf24 Co24 H4 C2
null
null
[]
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[ null ]
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[ 2, 1, 1 ]
{ "shift": 0, "sites_coords": [ [ -1.43, 6.02, 18.59 ], [ -0.94, 4.86, 19.3 ] ], "top": true }
[]
[]
oc20
H3 C2 O1 + Tl8 Hg24 -> Tl8 Hg24 H3 C2 O1
null
null
[]
[]
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[ null ]
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[ null ]
[]
[]
[]
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[ 1, 0, 0 ]
{ "shift": 0.25, "sites_coords": [ [ 2.55, 2.55, 21.21 ] ], "top": true }
[]
[]
oc20
N2 O3 + Zr24 Ti24 N48 -> Zr24 Ti24 N50 O3
null
null
[]
[]
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[ 2, 1, 1 ]
{ "shift": 0.083, "sites_coords": [ [ -0.17, 6.14, 17.97 ] ], "top": true }
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oc20
C1 O1 + Y8 Fe32 Si16 -> Y8 Fe32 Si16 C1 O1
null
null
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oc20
H3 C1 N2 + Ca24 Al24 N40 -> Ca24 Al24 H3 C1 N42
null
null
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oc20
H4 C2 + Na40 Au80 -> Na40 H4 Au80 C2
null
null
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[ 2, 2, 1 ]
{ "shift": 0.062, "sites_coords": [ [ 4.44, 10.81, 24.47 ], [ 3.51, 9.75, 24.16 ] ], "top": false }
[]
[]
oc20
C1 O1 + Tc48 -> Tc48 C1 O1
null
null
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