Entalpic/LeMat-Cat-OC20 · Datasets at Hugging Face

oc20

N1 O1 + Ni36 Bi24 S24 -> Ni36 Bi24 S24 N1 O1

null

[]

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[]

oc20

H4 C1 N2 O1 + P16 S40 -> P16 H4 C1 S40 N2 O1

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[ 0.5067161300000294 ]

[]

[ 1, -1, 0 ]

{ "shift": 0.177, "sites_coords": [ [ -1.21, 5.87, 29.81 ] ], "top": true }

[]

oc20

H4 C1 + V36 N54 -> V36 H4 C1 N54

null

[]

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[ -2.8136767199999895 ]

[]

[ 2, 0, 1 ]

{ "shift": 0.118, "sites_coords": [ [ 6.19, 3.99, 17.51 ] ], "top": true }

[]

oc20

H2 C1 O1 + Ca40 Ag24 -> Ca40 Ag24 H2 C1 O1

null

[]

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[ 1, 1, 2 ]

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[]

oc20

N1 O1 + Sc16 In16 -> Sc16 In16 N1 O1

null

[]

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[ null ]

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[ null ]

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[ -1.2477959349999992 ]

[]

[ 2, 2, 1 ]

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[]

oc20

H5 C2 + Ga12 S12 -> Ga12 H5 C2 S12

null

[]

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[ null ]

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[ { "cartesian_site_positions": [ [ 9.07373809814453, 7.222436904907227, 20.75037956237793 ], [ 8.974041938781738, 8.624279022216797, 21.32942962646484 ], [ 8.152420997619629, 6.703097343444823, 20.912740707397457 ], [ 9.870538711547852, 6.693948745727538, 21.230701446533203 ], [ 8.779333114624023, 8.563270568847656, 22.379795074462887 ], [ 8.177248001098633, 9.152739524841309, 20.84906578063965 ], [ 9.895366668701172, 9.143590927124023, 21.16702651977539 ] ], "chemical_formula_anonymous": "A2B5", "chemical_formula_descriptive": "H5 C2", "chemical_formula_reduced": "C2H5", "dimension_types": [ 0, 0, 0 ], "elements": [ "C", "H" ], "elements_ratios": [ 0.2857142857142857, 0.7142857142857143 ], "lattice_vectors": [ [ 9.042685508728027, 0, 0.6965449452400208 ], [ 2.1461539268493652, 9.409974098205566, 1.3930898904800415 ], [ 0, 0, 29.2548885345459 ] ], "nelements": 2, "nperiodic_dimensions": 0, "nsites": 7, "species": [ { "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 } ], "species_at_sites": [ "C", "C", "H", "H", "H", "H", "H" ], "system_name": "H5 C2gas" } ]

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[ -3.0590551900000094 ]

[]

[ 2, 1, 1 ]

{ "shift": 0, "sites_coords": [ [ 9.07, 7.22, 20.75 ] ], "top": true }

[]

oc20

H4 C2 O2 + H96 S48 -> H100 C2 S48 O2

null

[]

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[ -4.854523559999961 ]

[]

[ 1, 2, 0 ]

{ "shift": 0.021, "sites_coords": [ [ 0.78, 13.92, 18.84 ] ], "top": true }

[]

oc20

H2 C2 O1 + Cr24 Si48 -> Cr24 Si48 H2 C2 O1

null

[]

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{ "shift": 0.249, "sites_coords": [ [ 4.09, 3.9, 21.39 ] ], "top": true }

[]

oc20

H3 C2 O1 + K48 Ga16 S48 -> K48 Ga16 H3 C2 S48 O1

null

[]

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[ -4.709053050000023 ]

[]

[ 1, 2, 1 ]

{ "shift": 0.085, "sites_coords": [ [ -3.01, 4.84, 45.12 ] ], "top": false }

[]

oc20

N2 + Re27 Rh9 -> Re27 Rh9 N2

null

[]

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[ null ]

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[ null ]

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[ -0.09289274000002479 ]

[]

[ 1, 0, 0 ]

{ "shift": 0.5, "sites_coords": [ [ 1.96, 4.81, 20.4 ] ], "top": false }

[]

oc20

H5 C2 O2 + Al96 Mo24 -> Al96 Mo24 H5 C2 O2

null

[]

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[ null ]

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[ -3.3618775099999993 ]

[]

[ 1, 0, -1 ]

{ "shift": 0.12, "sites_coords": [ [ 13.65, 7.88, 20.48 ] ], "top": true }

[]

oc20

H3 C1 O1 + Cr72 Ge24 -> Cr72 Ge24 H3 C1 O1

null

[]

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[ null ]

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[ null ]

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[]

oc20

H1 N1 + Cs8 -> Cs8 H1 N1

null

[]

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[ null ]

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[ null ]

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[ 1.1215137649999978 ]

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[]

oc20

H1 N2 + V24 Fe12 S48 -> V24 Fe12 H1 S48 N2

null

[]

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[ 1.0005616800000325 ]

[]

[ 1, 1, 0 ]

{ "shift": 0.052, "sites_coords": [ [ -0.35, 0.94, 18.76 ], [ 0.73, 1.7, 18.48 ] ], "top": true }

[]

oc20

N2 O1 + Cd32 Si32 N64 -> Cd32 Si32 N66 O1

null

[]

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[ 1.7610723100000314 ]

[]

[ 2, 0, 1 ]

{ "shift": 0.043, "sites_coords": [ [ 2.99, 7.77, 20.57 ], [ 1.99, 8.46, 19.97 ] ], "top": false }

[]

oc20

H2 C1 O1 + Ti32 Te32 As32 -> Ti32 Te32 As32 H2 C1 O1

null

[]

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[ -1.0491948900000239 ]

[]

[ 2, 0, 1 ]

{ "shift": 0.082, "sites_coords": [ [ 2.67, 23.36, 14.5 ] ], "top": true }

[]

oc20

H1 N1 O1 + Ni54 S54 -> Ni54 H1 S54 N1 O1

null

[]

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[ null ]

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[ 2.7047191550000207 ]

[]

[ 2, -1, 2 ]

{ "shift": 0.104, "sites_coords": [ [ 10.74, 5.76, 17.96 ] ], "top": false }

[]

oc20

H6 C2 N2 O1 + Al66 Re24 -> Al66 Re24 H6 C2 N2 O1

null

[]

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{ "shift": 0.04, "sites_coords": [ [ 3.87, 9.13, 24.11 ] ], "top": false }

[]

oc20

H2 C2 O1 + Sc16 In16 Pt32 -> Sc16 In16 H2 Pt32 C2 O1

null

[]

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[ 2, 1, 1 ]

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oc20

H2 C2 O2 + Hf30 Si18 -> Hf30 Si18 H2 C2 O2

null

[]

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[ null ]

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[ -3.066859729999976 ]

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[ 1, 1, 1 ]

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[]

oc20

H3 C2 O1 + Ca20 Ag12 -> Ca20 Ag12 H3 C2 O1

null

[]

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[ -1.9808923100000158 ]

[]

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{ "shift": 0.073, "sites_coords": [ [ 4.79, 1.99, 30.47 ] ], "top": true }

[]

oc20

H2 C2 + Ni27 S27 -> Ni27 H2 C2 S27

null

[]

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[ -1.4171010000000024 ]

[]

[ 1, 0, -1 ]

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[]

oc20

C2 + Ga30 P30 -> Ga30 P30 C2

null

[]

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[ null ]

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[ null ]

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[ -1.2287205499999914 ]

[]

[ 2, 2, 1 ]

{ "shift": 0.075, "sites_coords": [ [ 1.97, 5.27, 21.53 ], [ 1.97, 6.63, 22.01 ] ], "top": true }

[]

oc20

N1 + Ti16 Al16 Fe32 -> Ti16 Al16 Fe32 N1

null

[]

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{ "shift": 0.125, "sites_coords": [ [ 0.23, 4.37, 23.51 ] ], "top": true }

[]

oc20

H1 N1 O1 + Zr40 Si24 -> Zr40 Si24 H1 N1 O1

null

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[ 1.2724849950000134 ]

[]

[ 2, -1, 2 ]

{ "shift": 0.125, "sites_coords": [ [ 4.49, 4.6, 25.7 ] ], "top": true }

[]

oc20

C1 N1 + V48 Mo48 -> V48 Mo48 C1 N1

null

[]

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[ null ]

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[ -1.8168460349999123 ]

[]

[ 1, 0, 2 ]

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oc20

H3 C2 + In12 Ga12 As24 -> In12 Ga12 As24 H3 C2

null

[]

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[ null ]

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[ -0.7713884899999925 ]

[]

[ 2, 1, 1 ]

{ "shift": 0.062, "sites_coords": [ [ 3.98, 5.52, 18.45 ] ], "top": true }

[]

oc20

H1 N1 + Te16 Pb16 -> Te16 H1 Pb16 N1

null

[]

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[ 1.6312491249999965 ]

[]

[ 2, 1, 1 ]

{ "shift": 0.062, "sites_coords": [ [ 4.69, 11.26, 21.02 ] ], "top": true }

[]

oc20

H2 N2 O1 + Hf48 Rh80 -> Hf48 H2 Rh80 N2 O1

null

[]

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[ -1.4186793199999101 ]

[]

[ 1, 1, 1 ]

{ "shift": 0.231, "sites_coords": [ [ 6.98, 5.34, 26.76 ] ], "top": false }

[]

oc20

H4 C2 O1 + Hf36 Cr36 Ge72 -> Hf36 Cr36 Ge72 H4 C2 O1

null

[]

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[ -1.5967794000000595 ]

[]

[ 0, 1, 2 ]

{ "shift": 0.069, "sites_coords": [ [ 4.11, 15.41, 23.27 ] ], "top": true }

[]

oc20

H2 N2 O1 + Si96 Ru48 -> Si96 Ru48 H2 N2 O1

null

[]

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[]

[ 1, 0, 2 ]

{ "shift": 0.048, "sites_coords": [ [ 6.34, 12.17, 19.3 ] ], "top": true }

[]

oc20

H2 C1 + Sc30 -> Sc30 H2 C1

null

[]

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[ -2.6239402500000324 ]

[]

[ 2, 2, 1 ]

{ "shift": 0.05, "sites_coords": [ [ 2.48, 3.54, 18.81 ] ], "top": true }

[]

oc20

N1 + Sc48 In16 -> Sc48 In16 N1

null

[]

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[ null ]

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[ -2.704848585000036 ]

[]

[ 1, 1, 0 ]

{ "shift": 0.125, "sites_coords": [ [ 0.66, 10.91, 26.32 ] ], "top": false }

[]

oc20

N1 + Ta48 Fe48 Si48 -> Ta48 Fe48 Si48 N1

null

[]

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[ -1.6721535249998851 ]

[]

[ 1, 1, 1 ]

{ "shift": 0.022, "sites_coords": [ [ 2.78, 0.8, 28.84 ] ], "top": true }

[]

oc20

H2 C2 + Ta40 N40 -> Ta40 H2 C2 N40

null

[]

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[ -4.158760629999961 ]

[]

[ 2, 1, 2 ]

{ "shift": 0.133, "sites_coords": [ [ 5.14, 2.35, 20.44 ] ], "top": true }

[]

oc20

H3 C2 O2 + Pb20 Se20 -> H3 Pb20 Se20 C2 O2

null

[]

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[ null ]

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[ null ]

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[ 0.05241795000000593 ]

[]

[ 2, 2, 1 ]

{ "shift": 0.05, "sites_coords": [ [ 6.66, 6.83, 20.11 ] ], "top": true }

[]

oc20

C1 + Sn64 Au16 -> Sn64 Au16 C1

null

[]

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[]

[ 1, 2, 1 ]

{ "shift": 0.021, "sites_coords": [ [ 9.61, 5.84, 28.84 ] ], "top": false }

[]

oc20

C1 N1 + Zr12 Ga12 Co24 -> Zr12 Ga12 Co24 C1 N1

null

[]

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oc20

H4 C2 O1 + Hf48 Bi16 -> Hf48 Bi16 H4 C2 O1

null

[]

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[ null ]

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[ null ]

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{ "shift": 0.125, "sites_coords": [ [ 3.74, 5.96, 25.05 ] ], "top": true }

[]

oc20

H4 C2 O1 + Zr12 Al12 Ni24 -> Zr12 Al12 Ni24 H4 C2 O1

null

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oc20

H2 C2 O2 + Sr16 Zn32 -> Sr16 Zn32 H2 C2 O2

null

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[ -3.263689020000001 ]

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oc20

H2 C2 + Hf40 Si20 -> Hf40 Si20 H2 C2

null

[]

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[ null ]

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[ null ]

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[ -4.343170839999971 ]

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[ 2, 2, 1 ]

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[]

oc20

N1 O2 + Rb12 Mn12 As12 -> Rb12 Mn12 As12 N1 O2

null

[]

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[ null ]

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[ -1.1189736450000112 ]

[]

[ 2, 1, 2 ]

{ "shift": 0.015, "sites_coords": [ [ 2.19, 1.98, 23.36 ] ], "top": true }

[]

oc20

O1 + Ca24 As24 -> Ca24 As24 O1

null

[]

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[ null ]

[]

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[ null ]

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[ -0.49517406000001074 ]

[]

[ 2, 1, 1 ]

{ "shift": 0.02, "sites_coords": [ [ 0.29, 5.19, 25.07 ] ], "top": false }

[]

oc20

H4 C2 O2 + Mn8 Au32 -> Mn8 H4 Au32 C2 O2

null

[]

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[]

oc20

H3 C2 O1 + Sn64 Ir16 -> Sn64 Ir16 H3 C2 O1

null

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[ -2.033508700000027 ]

[]

[ 1, 2, 1 ]

{ "shift": 0.043, "sites_coords": [ [ 16.04, 2.79, 31.07 ] ], "top": true }

[]

oc20

C1 N1 + Mo24 Rh72 -> Mo24 Rh72 C1 N1

null

[]

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[ -1.8729908650000198 ]

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{ "shift": 0.167, "sites_coords": [ [ 9.13, 7.98, 27.37 ] ], "top": true }

[]

oc20

H2 C2 O1 + K16 Na16 S16 -> K16 Na16 H2 C2 S16 O1

null

[]

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[ -2.2223395099999834 ]

[]

[ 0, 0, 1 ]

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[]

oc20

H3 N1 + Ti18 Pd54 -> Ti18 Pd54 H3 N1

null

[]

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[ null ]

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[ null ]

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[ -1.5363786249999407 ]

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[ 2, 1, 0 ]

{ "shift": 0.083, "sites_coords": [ [ 9.88, 7.21, 25.24 ] ], "top": false }

[]

oc20

H4 C2 O2 + Cd32 P48 Cl16 -> Cd32 P48 H4 C2 Cl16 O2

null

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oc20

H4 C2 O2 + Sb24 Rh48 -> Sb24 H4 Rh48 C2 O2

null

[]

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[ null ]

[]

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[ null ]

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[ -1.8229674399999567 ]

[]

[ 1, 1, 1 ]

{ "shift": 0.156, "sites_coords": [ [ 8.83, 1.16, 27.53 ] ], "top": false }

[]

oc20

H1 C2 O1 + Sc32 Al32 Ni32 -> Sc32 Al32 Ni32 H1 C2 O1

null

[]

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[]

[ 2, 2, 1 ]

{ "shift": 0.217, "sites_coords": [ [ 1.7, 7.5, 20.13 ] ], "top": true }

[]

oc20

H1 N2 + Te60 Ir30 -> Te60 Ir30 H1 N2

null

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[ 1.1985712399999784 ]

[]

[ 2, 1, -1 ]

{ "shift": 0.107, "sites_coords": [ [ 14.4, 3.85, 21.83 ], [ 13.77, 4.37, 20.76 ] ], "top": true }

[]

oc20

H1 C2 O1 + Sc70 P30 -> Sc70 P30 H1 C2 O1

null

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[ 2, 1, 2 ]

{ "shift": 0.037, "sites_coords": [ [ 15.42, 5.24, 22.2 ] ], "top": false }

[]

oc20

H1 C2 + Sc48 H120 -> Sc48 H121 C2

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[ -2.546047509999994 ]

[]

[ 1, 0, 1 ]

{ "shift": 0.08, "sites_coords": [ [ 4.35, 1.48, 20.27 ] ], "top": false }

[]

oc20

H1 N2 O1 + Hf16 Sn16 -> Hf16 Sn16 H1 N2 O1

null

[]

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oc20

H3 C1 O1 + Sr24 As32 -> Sr24 As32 H3 C1 O1

null

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oc20

H1 C2 O2 + Co72 Si24 -> Co72 Si24 H1 C2 O2

null

[]

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[ 1, 1, 1 ]

{ "shift": 0, "sites_coords": [ [ 7.47, 4.56, 26.98 ] ], "top": true }

[]

oc20

N2 O1 + Sr12 Pd60 -> Sr12 Pd60 N2 O1

null

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[ 2.8618759199999886 ]

[]

[ 2, 1, 0 ]

{ "shift": 0.056, "sites_coords": [ [ 2.04, 2.09, 22.4 ], [ 2.81, 3.17, 22.19 ] ], "top": true }

[]

oc20

H3 N1 O1 + Re24 N48 -> Re24 H3 N49 O1

null

[]

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{ "shift": 0.088, "sites_coords": [ [ 5.03, 0.92, 19.41 ] ], "top": true }

[]

oc20

H2 C1 O1 + Sr8 In16 -> Sr8 In16 H2 C1 O1

null

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[ 1, 1, 1 ]

{ "shift": 0.25, "sites_coords": [ [ 9.99, 4.54, 21.56 ] ], "top": true }

[]

oc20

N2 + Fe48 Si48 -> Fe48 Si48 N2

null

[]

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[ -0.8723462099999324 ]

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[ 1, 1, 1 ]

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[]

oc20

H1 C2 O2 + Cu48 -> Cu48 H1 C2 O2

null

[]

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[ null ]

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[ -0.6885414600000104 ]

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[ 2, 2, 1 ]

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oc20

H5 C2 O1 + In32 S48 -> In32 H5 C2 S48 O1

null

[]

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[ -2.4716187399999967 ]

[]

[ 2, 0, -1 ]

{ "shift": 0, "sites_coords": [ [ 7.23, 10.6, 20.31 ] ], "top": true }

[]

oc20

H4 C2 O1 + Zr48 Zn32 -> Zr48 Zn32 H4 C2 O1

null

[]

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[ -3.13787726999999 ]

[]

[ 2, 1, 2 ]

{ "shift": 0.115, "sites_coords": [ [ 0.43, 3.69, 21.28 ] ], "top": false }

[]

oc20

H1 O1 + Ca24 Sn12 -> Ca24 Sn12 H1 O1

null

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[]

oc20

H4 C2 O2 + Hf48 Pd24 -> Hf48 Pd24 H4 C2 O2

null

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[ -4.757809090000023 ]

[]

[ 2, 1, 1 ]

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oc20

H1 C2 O2 + Zn16 Au48 -> Zn16 H1 Au48 C2 O2

null

[]

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[ null ]

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[ null ]

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[ -0.42129227000000924 ]

[]

[ 0, 2, 1 ]

{ "shift": 0.216, "sites_coords": [ [ 1.47, 2.89, 22.44 ] ], "top": true }

[]

oc20

H4 C2 O2 + Si40 Os20 Ru20 -> Si40 Os20 Ru20 H4 C2 O2

null

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[ -0.593025700000112 ]

[]

[ 2, 2, 1 ]

{ "shift": 0.025, "sites_coords": [ [ 2.09, 4.59, 25.03 ] ], "top": false }

[]

oc20

H1 C2 O1 + Re16 Ir48 -> Re16 Ir48 H1 C2 O1

null

[]

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[ -3.205864010000141 ]

[]

[ 1, 1, 0 ]

{ "shift": 0.124, "sites_coords": [ [ 1.97, 4.79, 22.88 ] ], "top": true }

[]

oc20

C1 N1 + Ta32 Cr16 Fe16 -> Ta32 Cr16 Fe16 C1 N1

null

[]

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[ null ]

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[ -2.127221714999905 ]

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[ 2, 1, 1 ]

{ "shift": 0.062, "sites_coords": [ [ 6.53, 4.32, 21.33 ] ], "top": true }

[]

oc20

H4 C2 O1 + Zr30 Rh30 -> Zr30 H4 Rh30 C2 O1

null

[]

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[ -2.592771140000025 ]

[]

[ 1, 2, 2 ]

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[]

oc20

H3 C2 O1 + Cd8 As8 Pd40 -> Cd8 As8 Pd40 H3 C2 O1

null

[]

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[ null ]

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[ -1.1001769400000398 ]

[]

[ 2, 0, 1 ]

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[]

oc20

H1 N1 + Cs12 P24 Ru24 -> Cs12 P24 Ru24 H1 N1

null

[]

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[ -0.44696841500001483 ]

[]

[ 2, 1, 1 ]

{ "shift": 0.167, "sites_coords": [ [ 12.09, 1.38, 21.75 ] ], "top": true }

[]

oc20

H2 N2 + Al48 Tc16 -> Al48 Tc16 H2 N2

null

[]

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[ -0.3341691100000048 ]

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[ 1, 1, 0 ]

{ "shift": 0.125, "sites_coords": [ [ -0.17, 3.39, 22.44 ] ], "top": true }

[]

oc20

H3 C1 + Zr24 Ti24 As24 -> Zr24 Ti24 As24 H3 C1

null

[]

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oc20

H3 C2 O2 + Cd16 Ge16 P32 -> Cd16 Ge16 P32 H3 C2 O2

null

[]

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[]

oc20

N1 O1 + Zr48 Zn32 -> Zr48 Zn32 N1 O1

null

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[ -4.354316654999991 ]

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[ 1, 0, 1 ]

{ "shift": 0.107, "sites_coords": [ [ 7.79, 7.22, 18.98 ] ], "top": true }

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oc20

N2 O1 + Ta16 Nb16 Tc32 -> Ta16 Nb16 Tc32 N2 O1

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[]

oc20

H5 C2 O1 + Zr60 Re30 -> Zr60 Re30 H5 C2 O1

null

[]

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[]

oc20

H3 C2 O2 + Zr32 Cu32 -> Zr32 Cu32 H3 C2 O2

null

[]

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[ -4.94781525999997 ]

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[ 2, 2, -1 ]

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[]

oc20

H5 C2 O1 + Nb64 N36 -> Nb64 H5 C2 N36 O1

null

[]

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[]

oc20

H1 C2 + Ca80 Ag48 -> Ca80 Ag48 H1 C2

null

[]

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[ -2.0291976600000226 ]

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[ 2, 2, 1 ]

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oc20

H3 C1 + Zr16 S48 -> Zr16 H3 C1 S48

null

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[ null ]

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[ -1.1442891599999712 ]

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[ 1, 1, -1 ]

{ "shift": 0.207, "sites_coords": [ [ 5.86, 1.4, 27.01 ] ], "top": true }

[]

oc20

H3 C1 O1 + Si24 W40 -> Si24 H3 W40 C1 O1

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[ -3.357018840000137 ]

[]

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{ "shift": 0.038, "sites_coords": [ [ 3.15, 2.36, 24.67 ] ], "top": false }

[]

oc20

H1 N1 O1 + V36 In18 C18 -> V36 In18 H1 C18 N1 O1

null

[]

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[ -0.7141312950000156 ]

[]

[ 1, 0, 0 ]

{ "shift": 0.5, "sites_coords": [ [ 2.87, 7.9, 19.16 ] ], "top": true }

[]

oc20

H5 C2 O1 + Hf96 Pb32 -> Hf96 H5 Pb32 C2 O1

null

[]

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[ -5.066620530000023 ]

[]

[ 2, 2, 1 ]

{ "shift": 0.031, "sites_coords": [ [ 0, 15.96, 21.52 ] ], "top": false }

[]

oc20

H2 C1 O1 + Al24 Zn36 S72 -> Al24 Zn36 H2 C1 S72 O1

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[ -1.902706720000026 ]

[]

[ 1, 0, -1 ]

{ "shift": 0.089, "sites_coords": [ [ 5.75, 17.9, 30.97 ] ], "top": true }

[]

oc20

H3 C1 O1 + Ta36 Ru36 -> Ta36 Ru36 H3 C1 O1

null

[]

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[ -3.5894404300000815 ]

[]

[ 2, 1, 0 ]

{ "shift": 0.083, "sites_coords": [ [ 1.59, 1.92, 21 ] ], "top": false }

[]

oc20

H2 N2 O1 + Zn48 Cu16 -> Zn48 Cu16 H2 N2 O1

null

[]

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[ null ]

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[ null ]

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[ 2.3615919499999904 ]

[]

[ 1, 0, 0 ]

{ "shift": 0.251, "sites_coords": [ [ 3.88, 5.01, 27.9 ] ], "top": true }

[]

oc20

H1 + Bi16 Se12 -> Bi16 H1 Se12

null

[]

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[ -0.25827637000000436 ]

[]

[ 1, 0, 1 ]

{ "shift": 0.073, "sites_coords": [ [ 2.34, 11.11, 17.42 ] ], "top": true }

[]

oc20

H1 C2 O1 + Ta24 Ni48 -> Ta24 Ni48 H1 C2 O1

null

[]

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[ -3.092051260000062 ]

[]

[ 2, 1, 1 ]

{ "shift": 0.056, "sites_coords": [ [ 5.27, 10.44, 18.67 ] ], "top": false }

[]

oc20

H1 + Ag24 Pd24 -> Ag24 Pd24 H1

null

[]

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[ null ]

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[ null ]

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[ -0.35165370000001417 ]

[]

[ 1, 0, 1 ]

{ "shift": 0.042, "sites_coords": [ [ -1.22, 3.84, 26.26 ] ], "top": false }

[]

oc20

H3 N1 + Hf16 Pd80 -> Hf16 Pd80 H3 N1

null

[]

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[ -1.2562755049999623 ]

[]

[ 1, 2, 1 ]

{ "shift": 0.125, "sites_coords": [ [ 8.02, 8.86, 21.39 ] ], "top": true }

[]

oc20

H4 C2 O1 + Ti20 Nb20 Cr80 -> Ti20 Nb20 Cr80 H4 C2 O1

null

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[ -3.384956930000044 ]

[]

[ 2, 2, 1 ]

{ "shift": 0.062, "sites_coords": [ [ 7.34, 7.39, 23.96 ] ], "top": false }

[]

oc20

H3 N1 O1 + Hf16 Pd80 -> Hf16 Pd80 H3 N1 O1

null

[]

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[ 0.17729989500003285 ]

[]

[ 1, 2, 1 ]

{ "shift": 0.125, "sites_coords": [ [ 12.79, 8.13, 17.99 ] ], "top": true }

[]

oc20

H1 C2 + Ti48 Pd48 -> Ti48 Pd48 H1 C2

null

[]

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[ null ]

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], "system_name": "H1 C2star" } ]

[ -1.7065676800000347 ]

[]

[ 2, 1, 1 ]

{ "shift": 0.121, "sites_coords": [ [ 7.08, 2.14, 18.82 ] ], "top": false }

[]

oc20

O1 + Ta18 Al54 -> Ta18 Al54 O1

null

[]

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[ -0.9677698699999837 ]

[]

[ 0, 0, 1 ]

{ "shift": 0.125, "sites_coords": [ [ 3.88, 1.94, 22.66 ] ], "top": false }

[]

oc20

H1 N1 + K24 S60 -> K24 H1 S60 N1

null

[]

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oc20

H5 C2 + Y12 In48 Co6 -> Y12 In48 Co6 H5 C2

null

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