Datasets:
Entalpic
/
LeMat-Cat-OC20

Dataset card Data Studio Files
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oc20
H1 N1 + Al60 Rh24 -> Al60 H1 Rh24 N1
null
null
[]
[]
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oc20
H1 C2 O2 + Zr32 Se16 N32 -> Zr32 H1 Se16 C2 N32 O2
null
null
[]
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[ -1.8370685100001083 ]
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[ 2, 2, 1 ]
{ "shift": 0.046, "sites_coords": [ [ 10.87, 5.84, 18.02 ] ], "top": true }
[]
[]
oc20
C2 + K32 Se80 -> K32 Se80 C2
null
null
[]
[]
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[ 1, 0, 2 ]
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[]
[]
oc20
N1 O2 + Si32 Ru32 -> Si32 Ru32 N1 O2
null
null
[]
[]
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[ 2, 1, 1 ]
{ "shift": 0.108, "sites_coords": [ [ 3.6, 6.34, 18.9 ] ], "top": true }
[]
[]
oc20
H2 N2 + V36 Rh36 -> V36 H2 Rh36 N2
null
null
[]
[]
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oc20
H2 C2 + Y8 In32 Co4 -> Y8 In32 Co4 H2 C2
null
null
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{ "shift": 0.211, "sites_coords": [ [ 2.73, 9.42, 24.99 ], [ 3.92, 9.42, 24.17 ] ], "top": false }
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oc20
H2 C2 O2 + Hf72 P24 -> Hf72 P24 H2 C2 O2
null
null
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[ 2, 1, 1 ]
{ "shift": 0.019, "sites_coords": [ [ 7.77, 5.64, 21.69 ] ], "top": false }
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oc20
H4 C1 N2 O1 + Pd24 S48 -> Pd24 H4 C1 S48 N2 O1
null
null
[]
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[ -0.3104981800000246 ]
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[ 0, 1, 2 ]
{ "shift": 0.006, "sites_coords": [ [ 7.74, 4.74, 21.73 ] ], "top": false }
[]
[]
oc20
H2 C1 O1 + Ru24 Rh72 -> Ru24 H2 Rh72 C1 O1
null
null
[]
[]
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"Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "C", "H", "H", "O" ], "system_name": "H2 C1 O1star" } ]
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[]
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[ 2, 0, 1 ]
{ "shift": 0.167, "sites_coords": [ [ 2.64, 5, 27.8 ] ], "top": true }
[]
[]
oc20
H2 O1 + Y54 -> Y54 H2 O1
null
null
[]
[]
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[ null ]
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[ -0.7575449199999866 ]
[]
[]
[]
[]
[ 2, 1, 2 ]
{ "shift": 0.056, "sites_coords": [ [ 3.71, 11.72, 16.9 ] ], "top": true }
[]
[]
oc20
N2 + Sc12 Ga12 Rh24 -> Sc12 Ga12 Rh24 N2
null
null
[]
[]
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[]
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oc20
N1 O3 + Fe8 Te16 -> Fe8 Te16 N1 O3
null
null
[]
[]
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[ 3.4527264150000008 ]
[]
[]
[]
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[ 2, 1, 1 ]
{ "shift": 0.033, "sites_coords": [ [ 4.74, 3.3, 16.41 ] ], "top": true }
[]
[]
oc20
H2 N2 + K8 As8 Pd4 -> K8 As8 Pd4 H2 N2
null
null
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oc20
H1 N1 O1 + Cu72 -> Cu72 H1 N1 O1
null
null
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[ 2, 1, 0 ]
{ "shift": 0.083, "sites_coords": [ [ 4.26, 1.84, 24.08 ] ], "top": true }
[]
[]
oc20
H2 C2 O2 + Ti48 S48 -> Ti48 H2 C2 S48 O2
null
null
[]
[]
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"S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "C", "C", "H", "H", "O", "O" ], "system_name": "H2 C2 O2star" } ]
[ 0.44482246000006853 ]
[]
[]
[]
[]
[ 2, -1, 2 ]
{ "shift": 0.125, "sites_coords": [ [ 2.56, 8.81, 25.32 ] ], "top": false }
[]
[]
oc20
H4 C1 + Zr48 Al48 Cr48 -> Zr48 Al48 Cr48 H4 C1
null
null
[]
[]
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{ "shift": 0.075, "sites_coords": [ [ 2.6, 15.76, 17.96 ] ], "top": false }
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oc20
H3 C2 + Si24 Ir12 -> Si24 Ir12 H3 C2
null
null
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{ "shift": 0.167, "sites_coords": [ [ 2.03, 1.17, 24.25 ] ], "top": true }
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oc20
H1 C2 O2 + Hf48 Al72 -> Hf48 Al72 H1 C2 O2
null
null
[]
[]
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[ -2.5795934499999476 ]
[]
[]
[]
[]
[ 0, 1, 2 ]
{ "shift": 0.049, "sites_coords": [ [ 2.87, 5.33, 34.28 ] ], "top": true }
[]
[]
oc20
H2 C2 O1 + H24 S72 N24 -> H26 C2 S72 N24 O1
null
null
[]
[]
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[ 2, 1, 1 ]
{ "shift": 0.137, "sites_coords": [ [ 13.59, 7.31, 21.17 ], [ 13.66, 8.7, 21.57 ] ], "top": false }
[]
[]
oc20
H1 N1 + Na18 Ti18 S36 -> Na18 Ti18 H1 S36 N1
null
null
[]
[]
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oc20
H3 C1 + V18 Mo18 -> V18 Mo18 H3 C1
null
null
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oc20
H3 C1 O1 + As8 Pd40 -> As8 Pd40 H3 C1 O1
null
null
[]
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oc20
H3 C1 + Pb20 Se20 -> H3 Pb20 Se20 C1
null
null
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{ "shift": 0.05, "sites_coords": [ [ 6.66, 6.83, 20.11 ] ], "top": true }
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oc20
H3 C2 O1 + Sc32 Ga64 -> Sc32 Ga64 H3 C2 O1
null
null
[]
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oc20
H2 C2 O2 + Ti12 Re12 Tc24 -> Ti12 Re12 Tc24 H2 C2 O2
null
null
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[]
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oc20
N1 + V24 Os24 -> V24 Os24 N1
null
null
[]
[]
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[ -0.9795110450000379 ]
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{ "shift": 0.083, "sites_coords": [ [ 7.93, 0.36, 21.26 ] ], "top": false }
[]
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oc20
H2 C2 O2 + Zr6 Mn36 Ge36 -> Zr6 Mn36 Ge36 H2 C2 O2
null
null
[]
[]
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{ "shift": 0.139, "sites_coords": [ [ 5.12, 2.93, 24.83 ] ], "top": false }
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oc20
H3 C2 O1 + In48 Sb16 Te32 -> In48 Sb16 Te32 H3 C2 O1
null
null
[]
[]
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{ "shift": 0.02, "sites_coords": [ [ 1.26, 8.5, 23.63 ] ], "top": true }
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oc20
H2 C2 + Y30 Al18 -> Y30 Al18 H2 C2
null
null
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{ "shift": 0.069, "sites_coords": [ [ 6.72, 2.41, 26.07 ], [ 5.44, 2.14, 25.46 ] ], "top": true }
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oc20
H2 C2 + Y32 Mn32 Si32 -> Y32 Mn32 Si32 H2 C2
null
null
[]
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[ -2.9748814199999742 ]
[]
[]
[]
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[ 2, 2, 1 ]
{ "shift": 0.066, "sites_coords": [ [ 4.14, 4.58, 21.7 ] ], "top": true }
[]
[]
oc20
H1 N1 + Sc24 Sn8 -> Sc24 Sn8 H1 N1
null
null
[]
[]
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[ null ]
[]
[]
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[ null ]
[]
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[ -0.767337365000003 ]
[]
[]
[]
[]
[ 1, 0, 0 ]
{ "shift": 0.25, "sites_coords": [ [ 4.57, 2.28, 20.54 ] ], "top": true }
[]
[]
oc20
N1 O2 + Ti18 Cr18 S36 -> Ti18 Cr18 S36 N1 O2
null
null
[]
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{ "shift": 0.02, "sites_coords": [ [ 1.11, 1.17, 23.12 ] ], "top": false }
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oc20
H2 C2 O2 + Ca16 Fe32 Si32 -> Ca16 Fe32 Si32 H2 C2 O2
null
null
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[ 1, 1, 2 ]
{ "shift": 0.066, "sites_coords": [ [ 9.22, 6, 22.7 ] ], "top": true }
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[]
oc20
H1 N1 + K12 Si36 As36 -> K12 Si36 As36 H1 N1
null
null
[]
[]
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{ "shift": 0.222, "sites_coords": [ [ 4.13, 18.08, 15 ] ], "top": true }
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oc20
H5 C2 O1 + K24 Sn8 Se24 -> K24 Sn8 H5 Se24 C2 O1
null
null
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oc20
H2 C1 + Ti40 Mn8 Sn24 -> Ti40 Mn8 Sn24 H2 C1
null
null
[]
[]
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oc20
N1 + Fe12 Ni12 As48 -> Fe12 Ni12 As48 N1
null
null
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[]
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[]
oc20
H4 C2 O1 + Al12 As12 -> Al12 As12 H4 C2 O1
null
null
[]
[]
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[ null ]
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[ -2.496691339999984 ]
[]
[]
[]
[]
[ 1, 0, 2 ]
{ "shift": 0.625, "sites_coords": [ [ -1.69, 6.5, 18.89 ] ], "top": false }
[]
[]
oc20
H2 C2 + Tl54 Bi6 Se36 -> Tl54 Bi6 H2 Se36 C2
null
null
[]
[]
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{ "shift": 0.008, "sites_coords": [ [ 2.03, 6.1, 30.44 ], [ 0.92, 7, 30.24 ] ], "top": true }
[]
[]
oc20
H2 C1 O1 + Nb48 Sn8 Ge8 -> Nb48 Sn8 Ge8 H2 C1 O1
null
null
[]
[]
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{ "shift": 0.811, "sites_coords": [ [ 2.14, 2.8, 19.22 ], [ 1.07, 2.85, 18.4 ] ], "top": true }
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oc20
H4 C2 O2 + Ti16 Al16 -> Ti16 Al16 H4 C2 O2
null
null
[]
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{ "shift": 0.25, "sites_coords": [ [ 1.6, 4.02, 18.23 ] ], "top": true }
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oc20
H1 C2 O1 + Al48 Ru32 -> Al48 Ru32 H1 C2 O1
null
null
[]
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oc20
H1 N1 + K36 Hg12 -> K36 Hg12 H1 N1
null
null
[]
[]
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[ 2.742535095000001 ]
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[]
[]
oc20
N1 O1 + Cu16 Te16 Se16 -> Cu16 Te16 Se16 N1 O1
null
null
[]
[]
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oc20
N2 O4 + Sr8 In16 -> Sr8 In16 N2 O4
null
null
[]
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oc20
H4 C2 O1 + Hf16 Pt48 -> Hf16 H4 Pt48 C2 O1
null
null
[]
[]
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{ "shift": 0.125, "sites_coords": [ [ 2.02, 5.72, 22.16 ] ], "top": true }
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oc20
H1 O1 + Sr20 Zn40 -> Sr20 Zn40 H1 O1
null
null
[]
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[ 1, 2, 2 ]
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[]
[]
oc20
H1 + Ti36 Se36 -> Ti36 H1 Se36
null
null
[]
[]
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[ null ]
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[ -9.523214470000028 ]
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[]
[]
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{ "shift": 0.167, "sites_coords": [ [ 0.83, 0.64, 23.1 ] ], "top": true }
[]
[]
oc20
H2 C2 O2 + P64 Rh32 -> P64 H2 Rh32 C2 O2
null
null
[]
[]
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[ 2, 0, -1 ]
{ "shift": 0.068, "sites_coords": [ [ 3.58, 2.52, 22.38 ], [ 2.23, 2.83, 21.96 ] ], "top": false }
[]
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oc20
N1 + Cd20 Au12 -> Cd20 Au12 N1
null
null
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oc20
H4 C2 O2 + K16 Se40 -> K16 H4 Se40 C2 O2
null
null
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[ -2.4182201400000167 ]
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[]
[]
oc20
H3 C2 O2 + Te24 Rh36 -> Te24 H3 Rh36 C2 O2
null
null
[]
[]
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[ null ]
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[ -0.8092246400000249 ]
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[]
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[ 1, 0, 2 ]
{ "shift": 0.02, "sites_coords": [ [ 2.51, 6.47, 24.95 ] ], "top": true }
[]
[]
oc20
H3 N1 O1 + Re24 Ir24 -> Re24 Ir24 H3 N1 O1
null
null
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oc20
H5 C2 O1 + Ca24 Fe12 N24 -> Ca24 Fe12 H5 C2 N24 O1
null
null
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[ -5.379065190000006 ]
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[ 2, 1, -2 ]
{ "shift": 0.035, "sites_coords": [ [ 12.58, 1.94, 20.91 ] ], "top": true }
[]
[]
oc20
H2 C2 O1 + Nb96 Rh24 -> Nb96 H2 Rh24 C2 O1
null
null
[]
[]
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[ -2.6738882000001922 ]
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[ 2, 0, 1 ]
{ "shift": 0.023, "sites_coords": [ [ 8.43, 8.88, 19.55 ] ], "top": false }
[]
[]
oc20
H2 O1 + Hg48 Rh24 -> Hg48 H2 Rh24 O1
null
null
[]
[]
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oc20
H4 C2 O1 + Ag16 P32 -> Ag16 P32 H4 C2 O1
null
null
[]
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[ 1, 2, 1 ]
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[]
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oc20
N1 O1 + Fe54 Si18 -> Fe54 Si18 N1 O1
null
null
[]
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oc20
H4 C1 N2 O1 + Ta60 Al36 -> Ta60 Al36 H4 C1 N2 O1
null
null
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{ "shift": 0.144, "sites_coords": [ [ 2.53, 4.41, 20.12 ] ], "top": false }
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oc20
N1 O2 + Na40 Pt80 -> Na40 Pt80 N1 O2
null
null
[]
[]
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oc20
H2 C2 O1 + Sr72 -> Sr72 H2 C2 O1
null
null
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oc20
H3 C2 O1 + Ta18 S54 -> Ta18 H3 C2 S54 O1
null
null
[]
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{ "shift": 0.148, "sites_coords": [ [ 5.92, 1.63, 23.07 ] ], "top": true }
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oc20
H5 C2 O1 + Mn36 Fe36 As36 -> Mn36 Fe36 As36 H5 C2 O1
null
null
[]
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oc20
H2 C2 O2 + In32 S48 -> In32 H2 C2 S48 O2
null
null
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{ "shift": 0.038, "sites_coords": [ [ 9.76, 2.3, 31.99 ] ], "top": true }
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oc20
H2 N2 O1 + Hf36 N48 -> Hf36 H2 N50 O1
null
null
[]
[]
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{ "shift": 0.25, "sites_coords": [ [ 0.81, 6.69, 19.49 ] ], "top": true }
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oc20
N1 O2 + Sr24 Zn24 -> Sr24 Zn24 N1 O2
null
null
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{ "shift": 0.1, "sites_coords": [ [ 5.72, 10.27, 22.02 ] ], "top": true }
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oc20
C1 + Si56 Tc32 -> Si56 Tc32 C1
null
null
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[]
[]
oc20
H2 O1 + Ca24 In8 -> Ca24 In8 H2 O1
null
null
[]
[]
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[ null ]
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[ null ]
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[ -0.48964542999999594 ]
[]
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[]
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[ 1, 0, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 2.64, 3.17, 19.51 ] ], "top": true }
[]
[]
oc20
H3 C2 O2 + Hf36 Se18 -> Hf36 H3 Se18 C2 O2
null
null
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oc20
H5 C2 O1 + Ta16 Pd48 -> Ta16 Pd48 H5 C2 O1
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{ "shift": 0.063, "sites_coords": [ [ 7.22, 4.04, 20.88 ] ], "top": true }
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oc20
N2 + Sc48 Te16 Pd8 -> Sc48 Te16 Pd8 N2
null
null
[]
[]
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[ 1, 0, 2 ]
{ "shift": 0, "sites_coords": [ [ 9.99, 15.75, 14.51 ] ], "top": true }
[]
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oc20
H1 N1 + V32 Ge8 S64 -> V32 Ge8 H1 S64 N1
null
null
[]
[]
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[ -0.584973145000049 ]
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[ 1, 1, 0 ]
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[]
[]
oc20
H3 C2 O2 + V16 Co16 Sb16 -> V16 Co16 Sb16 H3 C2 O2
null
null
[]
[]
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[ null ]
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"V", "V", "V", "V", "C", "C", "H", "H", "H", "O", "O" ], "system_name": "H3 C2 O2star" } ]
[ -2.8801271099999894 ]
[]
[]
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[]
[ 2, 1, 1 ]
{ "shift": 0.063, "sites_coords": [ [ 2.13, 5.56, 23.81 ] ], "top": false }
[]
[]
oc20
N1 + Zn36 Pt36 -> Zn36 Pt36 N1
null
null
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{ "shift": 0.125, "sites_coords": [ [ 5.79, 2.06, 19.71 ] ], "top": true }
[]
[]
oc20
H4 C2 O2 + Hf32 Al48 -> Hf32 Al48 H4 C2 O2
null
null
[]
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oc20
H1 N1 + Zr30 Sn18 S6 -> Zr30 Sn18 H1 S6 N1
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{ "shift": 0.041, "sites_coords": [ [ 8.29, 3.24, 21.39 ] ], "top": false }
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[]
oc20
H3 N1 O1 + Sb32 Te32 Pd64 -> Sb32 Te32 Pd64 H3 N1 O1
null
null
[]
[]
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[ 1.5773016350000262 ]
[]
[]
[]
[]
[ 2, -1, 2 ]
{ "shift": 0.064, "sites_coords": [ [ 6.74, 4.04, 24.24 ] ], "top": true }
[]
[]
oc20
C2 + Sn16 Rh48 -> Sn16 Rh48 C2
null
null
[]
[]
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[ -0.9407273900000064 ]
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[ 1, 0, 2 ]
{ "shift": 0, "sites_coords": [ [ 4.31, 0.8, 21.24 ], [ 5.66, 0.8, 20.72 ] ], "top": true }
[]
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oc20
H3 C2 + Sr8 Al16 Cl64 -> Sr8 Al16 H3 C2 Cl64
null
null
[]
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oc20
H2 C1 + Nb48 Sb16 -> Nb48 Sb16 H2 C1
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{ "shift": 0.031, "sites_coords": [ [ 2.68, 1.96, 21.92 ] ], "top": true }
[]
[]
oc20
N2 O4 + Ga32 S48 -> Ga32 S48 N2 O4
null
null
[]
[]
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[ null ]
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[ null ]
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[ 8.721036349999963 ]
[]
[]
[]
[]
[ 2, 1, -1 ]
{ "shift": 0.003, "sites_coords": [ [ 3.44, 9.22, 33.38 ] ], "top": true }
[]
[]
oc20
H4 C1 O1 + Zr54 Fe6 Mo24 -> Zr54 Fe6 Mo24 H4 C1 O1
null
null
[]
[]
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{ "shift": 0.049, "sites_coords": [ [ 19.1, 6.07, 28.57 ] ], "top": true }
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oc20
H4 C2 O2 + Re96 C48 -> Re96 H4 C50 O2
null
null
[]
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[ 2, 2, 1 ]
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oc20
H3 C2 O2 + Cd16 Ag48 -> Cd16 Ag48 H3 C2 O2
null
null
[]
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{ "shift": 0.063, "sites_coords": [ [ 11.24, 6.82, 18.51 ] ], "top": true }
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oc20
H1 N1 + Hf16 Sc16 Ru32 -> Hf16 Sc16 Ru32 H1 N1
null
null
[]
[]
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[]
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[ 2, 1, 1 ]
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[]
[]
oc20
H3 C1 + Fe28 W24 -> Fe28 H3 W24 C1
null
null
[]
[]
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[ -2.336605889999987 ]
[]
[]
[]
[]
[ 1, 0, -2 ]
{ "shift": 0.5, "sites_coords": [ [ 6.61, 2.31, 20.17 ] ], "top": true }
[]
[]
oc20
N1 O3 + Tl16 Cl48 -> Tl16 N1 Cl48 O3
null
null
[]
[]
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14.313929557800293, 10.03867244720459, 19.61549758911133 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Tl16 Cl48", "chemical_formula_reduced": "Cl3Tl", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cl", "Tl" ], "elements_ratios": [ 0.75, 0.25 ], "lattice_vectors": [ [ 13.793938636779785, 0, 0.5184617042541504 ], [ 6.915899753570557, 11.934951782226562, -0.5184617042541504 ], [ 0, 0, 33.50383377075195 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 64, "species": [ { "attached": null, "chemical_symbols": [ "Cl" ], "concentration": [ 1 ], "mass": null, "name": "Cl", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tl" ], "concentration": [ 1 ], "mass": null, "name": "Tl", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", 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oc20
H1 C2 O1 + Y9 Ga18 Co27 -> Y9 Ga18 Co27 H1 C2 O1
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[ -3.2334977400000184 ]
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[]
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[ 2, 0, 1 ]
{ "shift": 0.105, "sites_coords": [ [ 1.8, 4.16, 22.49 ] ], "top": true }
[]
[]
oc20
H5 C2 O1 + Cr48 As48 -> Cr48 As48 H5 C2 O1
null
null
[]
[]
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oc20
H1 + Mn16 Al16 Ni32 -> Mn16 Al16 Ni32 H1
null
null
[]
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[ 0.049864319999926465 ]
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oc20
H6 C2 N2 O1 + In24 Au80 -> In24 H6 Au80 C2 N2 O1
null
null
[]
[]
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[ 1, 0, 2 ]
{ "shift": 0.097, "sites_coords": [ [ 2.86, 5.54, 22.5 ] ], "top": false }
[]
[]
oc20
H3 C2 O2 + Cd6 Ga36 Te60 -> Cd6 Ga36 Te60 H3 C2 O2
null
null
[]
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[ -0.4628175500000111 ]
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{ "shift": 0.026, "sites_coords": [ [ 12.45, 4.94, 31.7 ] ], "top": true }
[]
[]
oc20
N1 O1 + Ga32 Co16 Ir16 -> Ga32 Co16 Ir16 N1 O1
null
null
[]
[]
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[]
[]
[]
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[ 1, 0, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 0.44, 2.12, 25.15 ] ], "top": true }
[]
[]
oc20
H2 C1 + Na36 -> Na36 H2 C1
null
null
[]
[]
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[ null ]
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[ -0.42805751000000214 ]
[]
[]
[]
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[ 1, 1, 0 ]
{ "shift": 0.25, "sites_coords": [ [ 5.56, 9.18, 23.54 ] ], "top": true }
[]
[]
oc20
H2 N2 + Y24 Au24 -> Y24 H2 Au24 N2
null
null
[]
[]
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[ null ]
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[ 2, 2, 1 ]
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[]
[]
oc20
H1 N2 O1 + Rb32 -> Rb32 H1 N2 O1
null
null
[]
[]
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[]
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[ 2, -2, -1 ]
{ "shift": 0.143, "sites_coords": [ [ 0.36, 2.62, 29.64 ] ], "top": true }
[]
[]
oc20
H2 C1 + Rb24 Bi8 -> Rb24 Bi8 H2 C1
null
null
[]
[]
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oc20
H2 C2 O2 + Mo16 Ir48 -> Mo16 Ir48 H2 C2 O2
null
null
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oc20
H4 C1 O1 + Cs16 Fe16 S32 -> Cs16 Fe16 H4 C1 S32 O1
null
null
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oc20
H2 C2 O2 + Zn48 Rh16 -> Zn48 H2 Rh16 C2 O2
null
null
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