file_name stringlengths 21 91 | sample_id stringlengths 3 75 | dataset stringclasses 10
values | material_type stringclasses 4
values | formula stringlengths 2 53 | cif_content stringlengths 748 24.7k | task_name stringclasses 1
value | hkl_convention stringclasses 2
values | prompt stringlengths 1.54k 25.5k | gt_theta_argmax float64 2 61.1 | gt_hkls stringlengths 11 180 | gt_union_size int64 1 16 | gt_nearest_hkl stringclasses 191
values | gt_nearest_distance_deg float64 0 0.11 | gt_method stringclasses 1
value | properties stringlengths 16 1.18k |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
images/gnome/06952ff494.png | 06952ff494 | gnome | Inorganic | Dy19Th(FeSb2)4 | # generated using pymatgen
data_Dy19Th(FeSb2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87516845
_cell_length_b 8.73123250
_cell_length_c 12.17155905
_cell_angle_alpha 90.13790388
_cell_angle_beta 90.02466620
_cell_angle_gamma 89.84384733
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Dy19Th(FeSb2)4
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Dy19Th(FeSb2)4
_symmetry_space_gro... | 31.49 | [[2, 2, -1], [2, 2, 1], [2, -2, 1], [1, 0, -4], [2, -2, -1], [1, 0, 4], [2, 0, -3], [2, 0, 3]] | 8 | [2, -2, 1] | 0.008473 | contributors_union_within_tolerance | {"Elements": ["Fe", "Sb", "Dy", "Th"], "NSites": 32.0, "Volume": 836.9099, "Density": 8.9623, "Point Group": 1, "Space Group": "P1", "Space Group Number": 1.0, "Crystal System": "triclinic", "Corrected_Energy": -183.8765, "Formation_Energy_Per_Atom": -0.6882, "Decomposition_Energy_Per_Atom": -0.0092, "Dimensionality Ch... |
images/gnome/06bc8d898b.png | 06bc8d898b | gnome | Inorganic | Tm4VZnRu6 | # generated using pymatgen
data_Tm4VZnRu6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32550300
_cell_length_b 5.12740744
_cell_length_c 8.82378200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.17704236
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Tm4VZnRu6
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Tm4VZnRu6
_symmetry_space_group_name_H-... | 36.35 | [[1, 0, 3], [1, -1, 3]] | 2 | [1, 0, 3] | 0.006271 | contributors_union_within_tolerance | {"Elements": ["V", "Zn", "Ru", "Tm"], "NSites": 12.0, "Volume": 206.1435, "Density": 11.2653, "Point Group": "mm2", "Space Group": "Amm2", "Space Group Number": 38.0, "Crystal System": "orthorhombic", "Corrected_Energy": -88.8054, "Formation_Energy_Per_Atom": -0.4093, "Decomposition_Energy_Per_Atom": -0.0314, "Dimensio... |
images/gnome/0714392fc9.png | 0714392fc9 | gnome | Inorganic | Rb2Te3PtO12 | # generated using pymatgen
data_Rb2Te3PtO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16375937
_cell_length_b 7.16375936
_cell_length_c 7.16497999
_cell_angle_alpha 61.65592941
_cell_angle_beta 61.65593175
_cell_angle_gamma 61.66703730
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Rb2Te3PtO12
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Rb2Te3PtO12
_symmetry_space_group_nam... | 28.81 | [[1, -1, 1], [1, 1, -1], [1, 0, 2], [2, 0, 1], [2, 1, 0]] | 5 | [1, 0, 2] | 0.00182 | contributors_union_within_tolerance | {"Elements": ["O", "Rb", "Te", "Pt"], "NSites": 18.0, "Volume": 269.6806, "Density": 5.793, "Point Group": "-3m", "Space Group": "R-3m", "Space Group Number": 166.0, "Crystal System": "trigonal", "Corrected_Energy": -104.8579, "Formation_Energy_Per_Atom": -1.5567, "Decomposition_Energy_Per_Atom": -0.0865, "Dimensionali... |
images/gnome/0c3ce2b189.png | 0c3ce2b189 | gnome | Inorganic | BaTh(AgPb)2 | # generated using pymatgen
data_BaTh(AgPb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01565800
_cell_length_b 5.01565779
_cell_length_c 8.47531600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000140
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 4-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller–Bravais indices (h k i l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: BaTh(AgPb)2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_BaTh(AgPb)2
_symmetry_space... | 29.44 | [[1, 0, -1, 2]] | 1 | [1, 0, -1, 2] | 0.007022 | contributors_union_within_tolerance | {"Elements": ["Ag", "Ba", "Pb", "Th"], "NSites": 6.0, "Volume": 184.647, "Density": 8.9886, "Point Group": "-3m", "Space Group": "P-3m1", "Space Group Number": 164.0, "Crystal System": "trigonal", "Corrected_Energy": -24.4708, "Formation_Energy_Per_Atom": -0.3413, "Decomposition_Energy_Per_Atom": -0.0063, "Dimensionali... |
images/gnome/0d65f66b32.png | 0d65f66b32 | gnome | Inorganic | DyU4Se5O4 | # generated using pymatgen
data_DyU4Se5O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91167103
_cell_length_b 3.91166983
_cell_length_c 18.41619369
_cell_angle_alpha 96.09641600
_cell_angle_beta 96.09641583
_cell_angle_gamma 90.00000639
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: DyU4Se5O4
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_DyU4Se5O4
_symmetry_space_group_name_H-... | 32.36 | [[1, -1, 0], [1, 1, -1]] | 2 | [1, -1, 0] | 0.007182 | contributors_union_within_tolerance | {"Elements": ["O", "Se", "Dy", "U"], "NSites": 14.0, "Volume": 278.5928, "Density": 9.3783, "Point Group": "4/mmm", "Space Group": "I4/mmm", "Space Group Number": 139.0, "Crystal System": "tetragonal", "Corrected_Energy": -123.473, "Formation_Energy_Per_Atom": -2.6021, "Decomposition_Energy_Per_Atom": -0.0345, "Dimensi... |
images/gnome/13ef888766.png | 13ef888766 | gnome | Inorganic | Ho3Er3FeBi2 | # generated using pymatgen
data_Ho3Er3FeBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30781400
_cell_length_b 8.30781402
_cell_length_c 4.17807800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999991
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 4-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller–Bravais indices (h k i l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Ho3Er3FeBi2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Ho3Er3FeBi2
_symmetry_space... | 30.33 | [[2, -1, -1, 1]] | 1 | [2, -1, -1, 1] | 0.012459 | contributors_union_within_tolerance | {"Elements": ["Fe", "Ho", "Er", "Bi"], "NSites": 9.0, "Volume": 249.7357, "Density": 9.7768, "Point Group": "-6m2", "Space Group": "P-62m", "Space Group Number": 189.0, "Crystal System": "hexagonal", "Corrected_Energy": -47.5563, "Formation_Energy_Per_Atom": -0.4284, "Decomposition_Energy_Per_Atom": -0.0087, "Dimension... |
images/gnome/17a4ddf555.png | 17a4ddf555 | gnome | Inorganic | Tb4Zr3RhF28 | # generated using pymatgen
data_Tb4Zr3RhF28
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74267070
_cell_length_b 9.07239767
_cell_length_c 12.16029129
_cell_angle_alpha 62.68378364
_cell_angle_beta 90.10431980
_cell_angle_gamma 89.90840459
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Tb4Zr3RhF28
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Tb4Zr3RhF28
_symmetry_space_group_nam... | 21.56 | [[1, -1, -2], [1, 1, 2]] | 2 | [1, -1, -2] | 0.004962 | contributors_union_within_tolerance | {"Elements": ["F", "Zr", "Rh", "Tb"], "NSites": 36.0, "Volume": 562.8969, "Density": 4.5555, "Point Group": 1, "Space Group": "P1", "Space Group Number": 1.0, "Crystal System": "triclinic", "Corrected_Energy": -246.3919, "Formation_Energy_Per_Atom": -3.9257, "Decomposition_Energy_Per_Atom": -0.011, "Dimensionality Cheo... |
images/gnome/1914bea7f6.png | 1914bea7f6 | gnome | Inorganic | TbTm11Lu8(CoSb2)4 | # generated using pymatgen
data_TbTm11Lu8(CoSb2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69794510
_cell_length_b 8.71630000
_cell_length_c 12.00752004
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.02583719
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_s... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: TbTm11Lu8(CoSb2)4
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_TbTm11Lu8(CoSb2)4
_symmetry_spa... | 31.94 | [[2, 2, -1], [2, 2, 1], [1, 0, -4], [1, 0, 4]] | 4 | [2, 2, 1] | 0.03411 | contributors_union_within_tolerance | {"Elements": ["Co", "Sb", "Tb", "Tm", "Lu"], "NSites": 32.0, "Volume": 805.6757, "Density": 9.536, "Point Group": "m", "Space Group": "Pm", "Space Group Number": 6.0, "Crystal System": "monoclinic", "Corrected_Energy": -175.2458, "Formation_Energy_Per_Atom": -0.742, "Decomposition_Energy_Per_Atom": -0.0401, "Dimensiona... |
images/gnome/1a3c0ecbd0.png | 1a3c0ecbd0 | gnome | Inorganic | DyLu3NiAg | # generated using pymatgen
data_DyLu3NiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28902557
_cell_length_b 9.28902607
_cell_length_c 9.28902600
_cell_angle_alpha 60.00000026
_cell_angle_beta 59.99999848
_cell_angle_gamma 59.99999871
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: DyLu3NiAg
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_DyLu3NiAg
_symmetry_space_group_name_H-... | 35.49 | [[3, 0, 0], [3, 2, 0], [3, 3, 1], [3, 3, 3], [2, 2, -1]] | 5 | [3, 0, 0] | 0.018399 | contributors_union_within_tolerance | {"Elements": ["Ni", "Ag", "Dy", "Lu"], "NSites": 24.0, "Volume": 566.7552, "Density": 10.0081, "Point Group": "-43m", "Space Group": "F-43m", "Space Group Number": 216.0, "Crystal System": "cubic", "Corrected_Energy": -114.8999, "Formation_Energy_Per_Atom": -0.3238, "Decomposition_Energy_Per_Atom": -0.0368, "Dimensiona... |
images/gnome/1b9130c881.png | 1b9130c881 | gnome | Inorganic | Dy4Mg4RuRh3 | # generated using pymatgen
data_Dy4Mg4RuRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08586600
_cell_length_b 7.13234576
_cell_length_c 8.56291491
_cell_angle_alpha 90.35443185
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Dy4Mg4RuRh3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Dy4Mg4RuRh3
_symmetry_space_group_nam... | 35.01 | [[1, 2, -1], [1, 2, 1]] | 2 | [1, 2, 1] | 0.041175 | contributors_union_within_tolerance | {"Elements": ["Mg", "Ru", "Rh", "Dy"], "NSites": 12.0, "Volume": 249.5341, "Density": 7.6994, "Point Group": "m", "Space Group": "Pm", "Space Group Number": 6.0, "Crystal System": "monoclinic", "Corrected_Energy": -62.7254, "Formation_Energy_Per_Atom": -0.5441, "Decomposition_Energy_Per_Atom": -0.0339, "Dimensionality ... |
images/gnome/1bcd8fafaa.png | 1bcd8fafaa | gnome | Inorganic | GdEr(SeO4)3 | # generated using pymatgen
data_GdEr(SeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.03658356
_cell_length_b 10.03658346
_cell_length_c 10.03658301
_cell_angle_alpha 57.68245235
_cell_angle_beta 57.68245456
_cell_angle_gamma 57.68245437
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: GdEr(SeO4)3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_GdEr(SeO4)3
_symmetry_space_group_nam... | 21.22 | [[2, 1, 0]] | 1 | [2, 1, 0] | 0.002353 | contributors_union_within_tolerance | {"Elements": ["O", "Se", "Gd", "Er"], "NSites": 34.0, "Volume": 676.8263, "Density": 3.6967, "Point Group": -3, "Space Group": "R-3", "Space Group Number": 148.0, "Crystal System": "trigonal", "Corrected_Energy": -247.6618, "Formation_Energy_Per_Atom": -2.0779, "Decomposition_Energy_Per_Atom": -0.2203, "Dimensionality ... |
images/gnome/1ead895931.png | 1ead895931 | gnome | Inorganic | Rb2LaIO6 | # generated using pymatgen
data_Rb2LaIO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11865331
_cell_length_b 6.11865387
_cell_length_c 6.11865300
_cell_angle_alpha 59.99999927
_cell_angle_beta 59.99999625
_cell_angle_gamma 60.00000052
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Rb2LaIO6
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Rb2LaIO6
_symmetry_space_group_name_H-M ... | 29.18 | [[2, 1, 1], [1, 0, -1]] | 2 | [2, 1, 1] | 0.010611 | contributors_union_within_tolerance | {"Elements": ["O", "Rb", "I", "La"], "NSites": 10.0, "Volume": 161.9767, "Density": 5.4615, "Point Group": "m-3m", "Space Group": "Fm-3m", "Space Group Number": 225.0, "Crystal System": "cubic", "Corrected_Energy": -58.9227, "Formation_Energy_Per_Atom": -2.0814, "Decomposition_Energy_Per_Atom": -0.0893, "Dimensionality... |
images/gnome/20164aa60a.png | 20164aa60a | gnome | Inorganic | YLuZr2(Al8Pt3)3 | # generated using pymatgen
data_YLuZr2(Al8Pt3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50619930
_cell_length_b 7.51390104
_cell_length_c 13.04821670
_cell_angle_alpha 84.53401431
_cell_angle_beta 78.96509743
_cell_angle_gamma 59.94536684
_symmetry_Int_Tables_number 1
_chemical_formula_str... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: YLuZr2(Al8Pt3)3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_YLuZr2(Al8Pt3)3
_symmetry_space_g... | 23.81 | [[1, 2, 0], [2, 1, 1], [1, -1, 0]] | 3 | [2, 1, 1] | 0.012218 | contributors_union_within_tolerance | {"Elements": ["Al", "Y", "Zr", "Lu", "Pt"], "NSites": 37.0, "Volume": 625.2057, "Density": 7.5686, "Point Group": 1, "Space Group": "P1", "Space Group Number": 1.0, "Crystal System": "triclinic", "Corrected_Energy": -204.9995, "Formation_Energy_Per_Atom": -0.8753, "Decomposition_Energy_Per_Atom": -0.039, "Dimensionalit... |
images/gnome/21beb09d2f.png | 21beb09d2f | gnome | Inorganic | Pr3NdGa5Ir9 | # generated using pymatgen
data_Pr3NdGa5Ir9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.40005090
_cell_length_b 12.40005149
_cell_length_c 12.40005081
_cell_angle_alpha 26.31222488
_cell_angle_beta 26.31223012
_cell_angle_gamma 26.31222426
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Pr3NdGa5Ir9
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Pr3NdGa5Ir9
_symmetry_space_group_nam... | 39.08 | [[4, 3, 2]] | 1 | [4, 3, 2] | 0.020522 | contributors_union_within_tolerance | {"Elements": ["Ga", "Pr", "Nd", "Ir"], "NSites": 18.0, "Volume": 330.1284, "Density": 13.307, "Point Group": "3m", "Space Group": "R3m", "Space Group Number": 160.0, "Crystal System": "trigonal", "Corrected_Energy": -126.4772, "Formation_Energy_Per_Atom": -0.7044, "Decomposition_Energy_Per_Atom": -0.0836, "Dimensionali... |
images/gnome/21f5b3d7b0.png | 21f5b3d7b0 | gnome | Inorganic | Mn7TlCoO16 | # generated using pymatgen
data_Mn7TlCoO16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84422238
_cell_length_b 7.07894128
_cell_length_c 7.15749700
_cell_angle_alpha 89.38535860
_cell_angle_beta 78.35520035
_cell_angle_gamma 78.52155540
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Mn7TlCoO16
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Mn7TlCoO16
_symmetry_space_group_name_... | 28.36 | [[0, 1, -2], [0, 2, -1]] | 2 | [0, 2, -1] | 0.008907 | contributors_union_within_tolerance | {"Elements": ["O", "Mn", "Co", "Tl"], "NSites": 25.0, "Volume": 284.0833, "Density": 5.2834, "Point Group": 1, "Space Group": "P1", "Space Group Number": 1.0, "Crystal System": "triclinic", "Corrected_Energy": -196.3496, "Formation_Energy_Per_Atom": -1.7431, "Decomposition_Energy_Per_Atom": -0.0151, "Dimensionality Che... |
images/gnome/231a66eebe.png | 231a66eebe | gnome | Inorganic | Nd16In4TcPt3 | # generated using pymatgen
data_Nd16In4TcPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.03817771
_cell_length_b 10.03817756
_cell_length_c 10.03817615
_cell_angle_alpha 60.05470183
_cell_angle_beta 60.05469536
_cell_angle_gamma 60.05470881
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Nd16In4TcPt3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Nd16In4TcPt3
_symmetry_space_group_n... | 32.75 | [[3, 0, 0], [2, 2, -1], [3, 2, 0], [3, 3, 1], [3, 3, 3]] | 5 | [3, 0, 0] | 0.007137 | contributors_union_within_tolerance | {"Elements": ["Tc", "In", "Nd", "Pt"], "NSites": 24.0, "Volume": 716.1231, "Density": 8.0007, "Point Group": "3m", "Space Group": "R3m", "Space Group Number": 160.0, "Crystal System": "trigonal", "Corrected_Energy": -127.6963, "Formation_Energy_Per_Atom": -0.4927, "Decomposition_Energy_Per_Atom": -0.0107, "Dimensionali... |
images/gnome/2364182925.png | 2364182925 | gnome | Inorganic | Tb7Tm13Rh12 | # generated using pymatgen
data_Tb7Tm13Rh12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83853902
_cell_length_b 10.83746636
_cell_length_c 6.31825500
_cell_angle_alpha 90.01264359
_cell_angle_beta 90.00289869
_cell_angle_gamma 89.99712825
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Tb7Tm13Rh12
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Tb7Tm13Rh12
_symmetry_space_group_nam... | 37.06 | [[4, 1, -1], [1, 4, -1], [4, -1, 1], [4, -1, -1], [1, -4, 1], [4, 1, 1], [1, 4, 1], [1, -4, -1], [4, 2, 0], [4, -2, 0], [2, 4, 0], [2, -4, 0]] | 12 | [1, -4, -1] | 0.013697 | contributors_union_within_tolerance | {"Elements": ["Rh", "Tb", "Tm"], "NSites": 32.0, "Volume": 742.1567, "Density": 10.1658, "Point Group": 1, "Space Group": "P1", "Space Group Number": 1.0, "Crystal System": "triclinic", "Corrected_Energy": -203.9378, "Formation_Energy_Per_Atom": -0.7794, "Decomposition_Energy_Per_Atom": -0.0164, "Dimensionality Cheon":... |
images/gnome/2399783498.png | 2399783498 | gnome | Inorganic | Pr8Ir3RhO24 | # generated using pymatgen
data_Pr8Ir3RhO24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49477449
_cell_length_b 9.48419346
_cell_length_c 10.21900884
_cell_angle_alpha 89.98652827
_cell_angle_beta 90.09620072
_cell_angle_gamma 90.09018994
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Pr8Ir3RhO24
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Pr8Ir3RhO24
_symmetry_space_group_nam... | 26.31 | [[1, -2, -1], [1, -2, 1], [1, 2, -1], [1, 2, 1]] | 4 | [1, -2, 1] | 0.005581 | contributors_union_within_tolerance | {"Elements": ["O", "Rh", "Pr", "Ir"], "NSites": 36.0, "Volume": 532.5469, "Density": 6.8312, "Point Group": 1, "Space Group": "P1", "Space Group Number": 1.0, "Crystal System": "triclinic", "Corrected_Energy": -285.0185, "Formation_Energy_Per_Atom": -2.615, "Decomposition_Energy_Per_Atom": -0.0539, "Dimensionality Cheo... |
images/gnome/23e219fa98.png | 23e219fa98 | gnome | Inorganic | K2Ba2Mn3CrN8 | # generated using pymatgen
data_K2Ba2Mn3CrN8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45779933
_cell_length_b 6.45779905
_cell_length_c 7.80744328
_cell_angle_alpha 86.95627667
_cell_angle_beta 93.04372400
_cell_angle_gamma 126.89090351
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: K2Ba2Mn3CrN8
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_K2Ba2Mn3CrN8
_symmetry_space_group_n... | 30.97 | [[2, -1, 1], [1, 1, 0], [2, -2, 0]] | 3 | [1, 1, 0] | 0.005879 | contributors_union_within_tolerance | {"Elements": ["N", "K", "Cr", "Mn", "Ba"], "NSites": 16.0, "Volume": 259.9453, "Density": 4.3548, "Point Group": "m", "Space Group": "Cm", "Space Group Number": 8.0, "Crystal System": "monoclinic", "Corrected_Energy": -121.7147, "Formation_Energy_Per_Atom": -0.7391, "Decomposition_Energy_Per_Atom": -0.0525, "Dimensiona... |
images/gnome/251dbd91d0.png | 251dbd91d0 | gnome | Inorganic | Sc8Al3Zn4Re | # generated using pymatgen
data_Sc8Al3Zn4Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.46934366
_cell_length_b 6.60529193
_cell_length_c 9.46697388
_cell_angle_alpha 134.22022119
_cell_angle_beta 119.11160990
_cell_angle_gamma 45.79410781
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Sc8Al3Zn4Re
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Sc8Al3Zn4Re
_symmetry_space_group_nam... | 38 | [[0, 2, -2], [2, 2, 0], [4, 2, -2], [2, 2, -4]] | 4 | [0, 2, -2] | 0.007623 | contributors_union_within_tolerance | {"Elements": ["Al", "Sc", "Zn", "Re"], "NSites": 16.0, "Volume": 304.2009, "Density": 4.8497, "Point Group": "4/mmm", "Space Group": "P4/mmm", "Space Group Number": 123.0, "Crystal System": "tetragonal", "Corrected_Energy": -85.934, "Formation_Energy_Per_Atom": -0.4096, "Decomposition_Energy_Per_Atom": -0.007, "Dimensi... |
images/gnome/25bcc160fb.png | 25bcc160fb | gnome | Inorganic | Li2Co7Ni2P7W3 | # generated using pymatgen
data_Li2Co7Ni2P7W3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99514867
_cell_length_b 8.99792021
_cell_length_c 3.65295700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.82202327
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | xrd_max_peak_hkl | 4-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller–Bravais indices (h k i l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Li2Co7Ni2P7W3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Li2Co7Ni2P7W3
_symmetry_s... | 11.35 | [[0, 1, -1, 0], [1, 0, -1, 0], [1, -1, 0, 0]] | 3 | [1, 0, -1, 0] | 0.011496 | contributors_union_within_tolerance | {"Elements": ["Li", "P", "Co", "Ni", "W"], "NSites": 21.0, "Volume": 256.5085, "Density": 8.4943, "Point Group": "m", "Space Group": "Pm", "Space Group Number": 6.0, "Crystal System": "monoclinic", "Corrected_Energy": -154.6609, "Formation_Energy_Per_Atom": -0.6075, "Decomposition_Energy_Per_Atom": -0.0509, "Dimensiona... |
images/gnome/25d081c392.png | 25d081c392 | gnome | Inorganic | Eu8Ho12Si15Ru | # generated using pymatgen
data_Eu8Ho12Si15Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53087400
_cell_length_b 7.94783526
_cell_length_c 14.92606300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.01455493
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Eu8Ho12Si15Ru
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Eu8Ho12Si15Ru
_symmetry_space_group... | 31.85 | [[2, -1, 3], [2, 1, 3], [0, 1, 5]] | 3 | [2, -1, 3] | 0.008742 | contributors_union_within_tolerance | {"Elements": ["Si", "Ru", "Eu", "Ho"], "NSites": 36.0, "Volume": 893.3867, "Density": 6.9092, "Point Group": "m", "Space Group": "Pm", "Space Group Number": 6.0, "Crystal System": "monoclinic", "Corrected_Energy": -252.3954, "Formation_Energy_Per_Atom": -0.6782, "Decomposition_Energy_Per_Atom": -0.0221, "Dimensionality... |
images/gnome/294baa4f06.png | 294baa4f06 | gnome | Inorganic | Ho3U3(Co7B2)2 | # generated using pymatgen
data_Ho3U3(Co7B2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97831600
_cell_length_b 4.97831589
_cell_length_c 13.97484700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000071
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | xrd_max_peak_hkl | 4-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller–Bravais indices (h k i l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Ho3U3(Co7B2)2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Ho3U3(Co7B2)2
_symmetry_s... | 38.36 | [[1, 0, -1, 5], [2, -1, -1, 2]] | 2 | [1, 0, -1, 5] | 0.021427 | contributors_union_within_tolerance | {"Elements": ["B", "Co", "Ho", "U"], "NSites": 24.0, "Volume": 299.9457, "Density": 11.4996, "Point Group": "3m", "Space Group": "P3m1", "Space Group Number": 156.0, "Crystal System": "trigonal", "Corrected_Energy": -185.2722, "Formation_Energy_Per_Atom": -0.4757, "Decomposition_Energy_Per_Atom": -0.1018, "Dimensionali... |
images/gnome/2a2a7e27d1.png | 2a2a7e27d1 | gnome | Inorganic | Ho5Er7(BBr3)4 | # generated using pymatgen
data_Ho5Er7(BBr3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.67080936
_cell_length_b 9.67115408
_cell_length_c 9.67129301
_cell_angle_alpha 109.47329380
_cell_angle_beta 109.46681580
_cell_angle_gamma 109.47242982
_symmetry_Int_Tables_number 1
_chemical_formula_str... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Ho5Er7(BBr3)4
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Ho5Er7(BBr3)4
_symmetry_space_group... | 32.05 | [[2, -2, 2], [2, -2, -2], [2, 2, -2]] | 3 | [2, -2, 2] | 0.007903 | contributors_union_within_tolerance | {"Elements": ["B", "Br", "Ho", "Er"], "NSites": 28.0, "Volume": 696.3215, "Density": 7.1484, "Point Group": 1, "Space Group": "P1", "Space Group Number": 1.0, "Crystal System": "triclinic", "Corrected_Energy": -143.371, "Formation_Energy_Per_Atom": -1.5044, "Decomposition_Energy_Per_Atom": -0.0904, "Dimensionality Cheo... |
images/gnome/2e9fddfe97.png | 2e9fddfe97 | gnome | Inorganic | CaPa(ZnGa)2 | # generated using pymatgen
data_CaPa(ZnGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43753900
_cell_length_b 4.43753831
_cell_length_c 7.58158700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999766
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 4-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller–Bravais indices (h k i l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: CaPa(ZnGa)2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_CaPa(ZnGa)2
_symmetry_space... | 33.18 | [[1, 0, -1, 2]] | 1 | [1, 0, -1, 2] | 0.016115 | contributors_union_within_tolerance | {"Elements": ["Ca", "Zn", "Ga", "Pa"], "NSites": 6.0, "Volume": 129.293, "Density": 6.953, "Point Group": "-3m", "Space Group": "P-3m1", "Space Group Number": 164.0, "Crystal System": "trigonal", "Corrected_Energy": -22.1775, "Formation_Energy_Per_Atom": -0.3469, "Decomposition_Energy_Per_Atom": -0.0233, "Dimensionalit... |
images/gnome/2f8a354da2.png | 2f8a354da2 | gnome | Inorganic | LaPr7Bi3O8 | # generated using pymatgen
data_LaPr7Bi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34463245
_cell_length_b 7.34480600
_cell_length_c 15.88185430
_cell_angle_alpha 73.49121070
_cell_angle_beta 73.49667293
_cell_angle_gamma 31.72060658
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: LaPr7Bi3O8
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_LaPr7Bi3O8
_symmetry_space_group_name_... | 29.83 | [[1, 2, 2], [2, 1, 2]] | 2 | [1, 2, 2] | 0.003435 | contributors_union_within_tolerance | {"Elements": ["O", "La", "Pr", "Bi"], "NSites": 19.0, "Volume": 430.3606, "Density": 7.2547, "Point Group": "m", "Space Group": "Cm", "Space Group Number": 8.0, "Crystal System": "monoclinic", "Corrected_Energy": -145.4382, "Formation_Energy_Per_Atom": -2.9359, "Decomposition_Energy_Per_Atom": -0.0053, "Dimensionality ... |
images/gnome/30639c599d.png | 30639c599d | gnome | Inorganic | NaSr(MnAs)4 | # generated using pymatgen
data_NaSr(MnAs)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95626576
_cell_length_b 6.95626500
_cell_length_c 5.42292900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.16877352
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: NaSr(MnAs)4
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_NaSr(MnAs)4
_symmetry_space_group_nam... | 31.35 | [[2, -1, 1]] | 1 | [2, -1, 1] | 0.008088 | contributors_union_within_tolerance | {"Elements": ["Na", "Mn", "As", "Sr"], "NSites": 10.0, "Volume": 188.2267, "Density": 5.5583, "Point Group": "mmm", "Space Group": "Cmmm", "Space Group Number": 65.0, "Crystal System": "orthorhombic", "Corrected_Energy": -62.5743, "Formation_Energy_Per_Atom": -0.4278, "Decomposition_Energy_Per_Atom": -0.0045, "Dimensio... |
images/gnome/30a042dc9e.png | 30a042dc9e | gnome | Inorganic | LiY4Al17(Ni2Pd)2 | # generated using pymatgen
data_LiY4Al17(Ni2Pd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47285413
_cell_length_b 7.47285301
_cell_length_c 9.38605400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.86730717
_symmetry_Int_Tables_number 1
_chemical_formula_st... | xrd_max_peak_hkl | 4-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller–Bravais indices (h k i l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: LiY4Al17(Ni2Pd)2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_LiY4Al17(Ni2Pd)2
_symm... | 41.37 | [[2, 1, -3, 2], [3, 0, -3, 0]] | 2 | [3, 0, -3, 0] | 0.021058 | contributors_union_within_tolerance | {"Elements": ["Li", "Al", "Ni", "Y", "Pd"], "NSites": 28.0, "Volume": 459.0196, "Density": 4.5902, "Point Group": "mm2", "Space Group": "Amm2", "Space Group Number": 38.0, "Crystal System": "orthorhombic", "Corrected_Energy": -142.223, "Formation_Energy_Per_Atom": -0.6176, "Decomposition_Energy_Per_Atom": -0.0048, "Dim... |
images/gnome/312f38a535.png | 312f38a535 | gnome | Inorganic | Li4UNi9P7 | # generated using pymatgen
data_Li4UNi9P7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.04715600
_cell_length_b 9.04715606
_cell_length_c 3.63123500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999977
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 4-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller–Bravais indices (h k i l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Li4UNi9P7
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Li4UNi9P7
_symmetry_space_gro... | 11.29 | [[1, 0, -1, 0]] | 1 | [1, 0, -1, 0] | 0.003342 | contributors_union_within_tolerance | {"Elements": ["Li", "P", "Ni", "U"], "NSites": 21.0, "Volume": 257.4004, "Density": 6.5212, "Point Group": -6, "Space Group": "P-6", "Space Group Number": 174.0, "Crystal System": "hexagonal", "Corrected_Energy": -123.3462, "Formation_Energy_Per_Atom": -0.6907, "Decomposition_Energy_Per_Atom": -0.0211, "Dimensionality ... |
images/gnome/36e7516215.png | 36e7516215 | gnome | Inorganic | Dy7(AsS3)2 | # generated using pymatgen
data_Dy7(AsS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95448730
_cell_length_b 7.95506182
_cell_length_c 7.95448837
_cell_angle_alpha 120.00652618
_cell_angle_beta 89.98216560
_cell_angle_gamma 120.00930052
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Dy7(AsS3)2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Dy7(AsS3)2
_symmetry_space_group_name_... | 31.81 | [[2, -2, 2], [0, 2, 0], [2, 0, -2]] | 3 | [2, -2, 2] | 0.004178 | contributors_union_within_tolerance | {"Elements": ["S", "As", "Dy"], "NSites": 15.0, "Volume": 355.8907, "Density": 6.9042, "Point Group": "m-3m", "Space Group": "Fm-3m", "Space Group Number": 225.0, "Crystal System": "cubic", "Corrected_Energy": -98.3811, "Formation_Energy_Per_Atom": -2.1331, "Decomposition_Energy_Per_Atom": -0.0339, "Dimensionality Cheo... |
images/gnome/36f21f1807.png | 36f21f1807 | gnome | Inorganic | Er20Ir7Pd3Pt2 | # generated using pymatgen
data_Er20Ir7Pd3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.94548609
_cell_length_b 10.94548540
_cell_length_c 6.30611254
_cell_angle_alpha 89.97615141
_cell_angle_beta 89.97614910
_cell_angle_gamma 89.76388960
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Er20Ir7Pd3Pt2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Er20Ir7Pd3Pt2
_symmetry_space_group... | 36.73 | [[4, 2, 0], [4, 1, 1], [4, 1, -1], [4, -1, 1], [4, -1, -1], [4, -2, 0]] | 6 | [2, 2, 2] | 0.004336 | contributors_union_within_tolerance | {"Elements": ["Pd", "Er", "Ir", "Pt"], "NSites": 32.0, "Volume": 755.4888, "Density": 11.8693, "Point Group": 2, "Space Group": "C2", "Space Group Number": 5.0, "Crystal System": "monoclinic", "Corrected_Energy": -208.9752, "Formation_Energy_Per_Atom": -0.8772, "Decomposition_Energy_Per_Atom": -0.0109, "Dimensionality ... |
images/gnome/37039d0b49.png | 37039d0b49 | gnome | Inorganic | Sc2Si2TcMo | # generated using pymatgen
data_Sc2Si2TcMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06901500
_cell_length_b 3.44508500
_cell_length_c 8.15176100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Sc2Si2TcMo
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Sc2Si2TcMo
_symmetry_space_group_name_... | 36.41 | [[2, 1, 0], [1, 1, 2]] | 2 | [2, 1, 0] | 0.008278 | contributors_union_within_tolerance | {"Elements": ["Si", "Sc", "Mo", "Tc"], "NSites": 12.0, "Volume": 198.5228, "Density": 5.6882, "Point Group": "mm2", "Space Group": "Pmc2_1", "Space Group Number": 26.0, "Crystal System": "orthorhombic", "Corrected_Energy": -97.683, "Formation_Energy_Per_Atom": -0.6866, "Decomposition_Energy_Per_Atom": -0.0521, "Dimensi... |
images/gnome/38c8eec235.png | 38c8eec235 | gnome | Inorganic | Y4Hf3InIr4 | # generated using pymatgen
data_Y4Hf3InIr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46710200
_cell_length_b 7.14486556
_cell_length_c 8.33005126
_cell_angle_alpha 93.35750765
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Y4Hf3InIr4
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Y4Hf3InIr4
_symmetry_space_group_name_... | 38.19 | [[1, 0, 3]] | 1 | [1, 0, 3] | 0.021289 | contributors_union_within_tolerance | {"Elements": ["Y", "In", "Hf", "Ir"], "NSites": 12.0, "Volume": 265.4126, "Density": 11.1038, "Point Group": "m", "Space Group": "Pm", "Space Group Number": 6.0, "Crystal System": "monoclinic", "Corrected_Energy": -103.4143, "Formation_Energy_Per_Atom": -0.7976, "Decomposition_Energy_Per_Atom": -0.026, "Dimensionality ... |
images/gnome/38c9af4fec.png | 38c9af4fec | gnome | Inorganic | Nd3Sn6Rh | # generated using pymatgen
data_Nd3Sn6Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77546579
_cell_length_b 8.77546608
_cell_length_c 13.42037200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.98207442
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Nd3Sn6Rh
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Nd3Sn6Rh
_symmetry_space_group_name_H-M ... | 31.86 | [[3, -3, 0], [2, -1, 3]] | 2 | [2, -1, 3] | 0.012066 | contributors_union_within_tolerance | {"Elements": ["Rh", "Sn", "Nd"], "NSites": 20.0, "Volume": 532.5622, "Density": 7.7819, "Point Group": "mmm", "Space Group": "Cmcm", "Space Group Number": 63.0, "Crystal System": "orthorhombic", "Corrected_Energy": -105.4772, "Formation_Energy_Per_Atom": -0.7012, "Decomposition_Energy_Per_Atom": -0.0289, "Dimensionalit... |
images/gnome/3acd4b8d67.png | 3acd4b8d67 | gnome | Inorganic | Nd5TmSc4(GaO4)6 | # generated using pymatgen
data_Nd5TmSc4(GaO4)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.08596835
_cell_length_b 11.08596953
_cell_length_c 11.07530300
_cell_angle_alpha 109.41962744
_cell_angle_beta 109.41963507
_cell_angle_gamma 109.61335230
_symmetry_Int_Tables_number 1
_chemical_formul... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Nd5TmSc4(GaO4)6
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Nd5TmSc4(GaO4)6
_symmetry_space_g... | 31.26 | [[3, -3, 1], [3, -1, 1], [3, -1, -3], [1, -1, 3], [3, 1, -1], [3, 1, -3]] | 6 | [1, -1, 3] | 0.002076 | contributors_union_within_tolerance | {"Elements": ["O", "Sc", "Ga", "Nd", "Tm"], "NSites": 80.0, "Volume": 1047.2993, "Density": 5.9372, "Point Group": "mmm", "Space Group": "Fddd", "Space Group Number": 70.0, "Crystal System": "orthorhombic", "Corrected_Energy": -649.7047, "Formation_Energy_Per_Atom": -3.3572, "Decomposition_Energy_Per_Atom": -0.0306, "D... |
images/gnome/3c29a9709f.png | 3c29a9709f | gnome | Inorganic | VFeHgO5 | # generated using pymatgen
data_VFeHgO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20636100
_cell_length_b 8.47336000
_cell_length_c 8.68676500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: VFeHgO5
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_VFeHgO5
_symmetry_space_group_name_H-M ... | 25.45 | [[1, 2, 0]] | 1 | [1, 2, 0] | 0.005379 | contributors_union_within_tolerance | {"Elements": ["O", "V", "Fe", "Hg"], "NSites": 32.0, "Volume": 456.826, "Density": 5.6323, "Point Group": "mmm", "Space Group": "Pnma", "Space Group Number": 62.0, "Crystal System": "orthorhombic", "Corrected_Energy": -225.8624, "Formation_Energy_Per_Atom": -1.7335, "Decomposition_Energy_Per_Atom": -0.0106, "Dimensiona... |
images/gnome/3ca4be626c.png | 3ca4be626c | gnome | Inorganic | Ti10Sn3Ge2Sb3 | # generated using pymatgen
data_Ti10Sn3Ge2Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25826900
_cell_length_b 8.25827034
_cell_length_c 5.55883100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999865
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | xrd_max_peak_hkl | 4-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller–Bravais indices (h k i l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Ti10Sn3Ge2Sb3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Ti10Sn3Ge2Sb3
_symmetry_s... | 39.05 | [[2, -1, -1, 2]] | 1 | [2, -1, -1, 2] | 0.016168 | contributors_union_within_tolerance | {"Elements": ["Ti", "Ge", "Sn", "Sb"], "NSites": 18.0, "Volume": 328.3161, "Density": 6.8045, "Point Group": "-6m2", "Space Group": "P-62m", "Space Group Number": 189.0, "Crystal System": "hexagonal", "Corrected_Energy": -122.8158, "Formation_Energy_Per_Atom": -0.5666, "Decomposition_Energy_Per_Atom": -0.0355, "Dimensi... |
images/gnome/3cacba8a15.png | 3cacba8a15 | gnome | Inorganic | La2P4Ir3Os | # generated using pymatgen
data_La2P4Ir3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23658700
_cell_length_b 4.23658700
_cell_length_c 9.58434500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: La2P4Ir3Os
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_La2P4Ir3Os
_symmetry_space_group_name_... | 35.29 | [[1, 0, 3], [1, 1, 2]] | 2 | [1, 1, 2] | 0.044155 | contributors_union_within_tolerance | {"Elements": ["P", "La", "Os", "Ir"], "NSites": 10.0, "Volume": 172.0262, "Density": 11.2802, "Point Group": "-42m", "Space Group": "P-4m2", "Space Group Number": 115.0, "Crystal System": "tetragonal", "Corrected_Energy": -79.1636, "Formation_Energy_Per_Atom": -0.9896, "Decomposition_Energy_Per_Atom": -0.0558, "Dimensi... |
images/gnome/3cbed40762.png | 3cbed40762 | gnome | Inorganic | Tb7Y(Sc3Ge4)4 | # generated using pymatgen
data_Tb7Y(Sc3Ge4)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28857305
_cell_length_b 7.47656905
_cell_length_c 14.12631301
_cell_angle_alpha 90.00007505
_cell_angle_beta 90.00419583
_cell_angle_gamma 89.98731106
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Tb7Y(Sc3Ge4)4
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Tb7Y(Sc3Ge4)4
_symmetry_space_group... | 32.96 | [[1, 2, -3], [1, 2, 3], [1, -2, -3], [1, -2, 3]] | 4 | [1, 2, -3] | 0.006881 | contributors_union_within_tolerance | {"Elements": ["Sc", "Ge", "Y", "Tb"], "NSites": 36.0, "Volume": 769.7925, "Density": 6.2623, "Point Group": 1, "Space Group": "P1", "Space Group Number": 1.0, "Crystal System": "triclinic", "Corrected_Energy": -219.9967, "Formation_Energy_Per_Atom": -0.8648, "Decomposition_Energy_Per_Atom": -0.0061, "Dimensionality Che... |
images/gnome/3d8cf1af02.png | 3d8cf1af02 | gnome | Inorganic | Ho8Ti3Si16(Mo2W)3 | # generated using pymatgen
data_Ho8Ti3Si16(Mo2W)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89450083
_cell_length_b 6.89760452
_cell_length_c 12.78414026
_cell_angle_alpha 89.96353236
_cell_angle_beta 90.01309178
_cell_angle_gamma 89.88955194
_symmetry_Int_Tables_number 1
_chemical_formula_s... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Ho8Ti3Si16(Mo2W)3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Ho8Ti3Si16(Mo2W)3
_symmetry_spa... | 39.79 | [[1, 1, 5], [1, 1, -5], [1, -1, -5], [1, -1, 5]] | 4 | [1, 1, 5] | 0.004947 | contributors_union_within_tolerance | {"Elements": ["Si", "Ti", "Mo", "Ho", "W"], "NSites": 36.0, "Volume": 607.9554, "Density": 8.3021, "Point Group": 1, "Space Group": "P1", "Space Group Number": 1.0, "Crystal System": "triclinic", "Corrected_Energy": -276.7777, "Formation_Energy_Per_Atom": -0.7133, "Decomposition_Energy_Per_Atom": -0.06, "Dimensionality... |
images/gnome/3e9ed8e6ec.png | 3e9ed8e6ec | gnome | Inorganic | Pr4Nd6IrOs3 | # generated using pymatgen
data_Pr4Nd6IrOs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90388112
_cell_length_b 8.88596665
_cell_length_c 7.46011612
_cell_angle_alpha 83.52439463
_cell_angle_beta 83.51866971
_cell_angle_gamma 44.12519899
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Pr4Nd6IrOs3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Pr4Nd6IrOs3
_symmetry_space_group_nam... | 30.5 | [[3, 2, 0], [2, 3, 0], [2, 2, 2], [2, 1, 2], [1, 2, 2], [2, 0, 1]] | 6 | [2, 2, 2] | 0.028827 | contributors_union_within_tolerance | {"Elements": ["Pr", "Nd", "Os", "Ir"], "NSites": 14.0, "Volume": 407.886, "Density": 8.9238, "Point Group": 1, "Space Group": "P1", "Space Group Number": 1.0, "Crystal System": "triclinic", "Corrected_Energy": -93.1268, "Formation_Energy_Per_Atom": -0.2053, "Decomposition_Energy_Per_Atom": -0.0099, "Dimensionality Cheo... |
images/gnome/3f010b1b78.png | 3f010b1b78 | gnome | Inorganic | TbDy6YC10 | # generated using pymatgen
data_TbDy6YC10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68003500
_cell_length_b 6.59559480
_cell_length_c 11.95332444
_cell_angle_alpha 91.11239554
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: TbDy6YC10
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_TbDy6YC10
_symmetry_space_group_name_H-... | 28.48 | [[0, 2, 1], [1, 0, 2]] | 2 | [1, 0, 2] | 0.005034 | contributors_union_within_tolerance | {"Elements": ["C", "Y", "Tb", "Dy"], "NSites": 18.0, "Volume": 290.0767, "Density": 7.6876, "Point Group": "m", "Space Group": "Pm", "Space Group Number": 6.0, "Crystal System": "monoclinic", "Corrected_Energy": -136.8408, "Formation_Energy_Per_Atom": -0.324, "Decomposition_Energy_Per_Atom": -0.0016, "Dimensionality Ch... |
images/gnome/3f4c7e9ea3.png | 3f4c7e9ea3 | gnome | Inorganic | HoPa3(CdPt2)2 | # generated using pymatgen
data_HoPa3(CdPt2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84648154
_cell_length_b 7.84648154
_cell_length_c 3.63346500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.97418467
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: HoPa3(CdPt2)2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_HoPa3(CdPt2)2
_symmetry_space_group... | 35.68 | [[2, -1, 1], [2, 1, 1]] | 2 | [2, 1, 1] | 0.019041 | contributors_union_within_tolerance | {"Elements": ["Cd", "Ho", "Pt", "Pa"], "NSites": 10.0, "Volume": 223.6702, "Density": 13.8325, "Point Group": "mm2", "Space Group": "Amm2", "Space Group Number": 38.0, "Crystal System": "orthorhombic", "Corrected_Energy": -67.8909, "Formation_Energy_Per_Atom": -0.8635, "Decomposition_Energy_Per_Atom": -0.1622, "Dimensi... |
images/gnome/40549d2d45.png | 40549d2d45 | gnome | Inorganic | Ho3NbZn2Ru3 | # generated using pymatgen
data_Ho3NbZn2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01998783
_cell_length_b 6.89576492
_cell_length_c 4.12965200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.41633161
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Ho3NbZn2Ru3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Ho3NbZn2Ru3
_symmetry_space_group_nam... | 36.99 | [[0, 2, 1], [2, -2, 1]] | 2 | [0, 2, 1] | 0.02037 | contributors_union_within_tolerance | {"Elements": ["Zn", "Nb", "Ru", "Ho"], "NSites": 9.0, "Volume": 174.1355, "Density": 9.7431, "Point Group": "mm2", "Space Group": "Amm2", "Space Group Number": 38.0, "Crystal System": "orthorhombic", "Corrected_Energy": -57.6322, "Formation_Energy_Per_Atom": -0.3823, "Decomposition_Energy_Per_Atom": -0.0264, "Dimension... |
images/gnome/41c30a42a0.png | 41c30a42a0 | gnome | Inorganic | AcLa7Np4O24 | # generated using pymatgen
data_AcLa7Np4O24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67218129
_cell_length_b 9.65412842
_cell_length_c 10.72788200
_cell_angle_alpha 90.09861347
_cell_angle_beta 90.01845487
_cell_angle_gamma 90.09441544
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: AcLa7Np4O24
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_AcLa7Np4O24
_symmetry_space_group_nam... | 25.61 | [[1, -2, 1], [1, -2, -1], [1, 2, -1], [1, 2, 1]] | 4 | [1, -2, -1] | 0.004452 | contributors_union_within_tolerance | {"Elements": ["O", "La", "Ac", "Np"], "NSites": 36.0, "Volume": 587.4568, "Density": 7.1552, "Point Group": 1, "Space Group": "P1", "Space Group Number": 1.0, "Crystal System": "triclinic", "Corrected_Energy": -344.2071, "Formation_Energy_Per_Atom": -3.7498, "Decomposition_Energy_Per_Atom": -0.2652, "Dimensionality Che... |
images/gnome/41f529ebcc.png | 41f529ebcc | gnome | Inorganic | GdSiPd5 | # generated using pymatgen
data_GdSiPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09143900
_cell_length_b 4.09143900
_cell_length_c 7.10792000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: GdSiPd5
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_GdSiPd5
_symmetry_space_group_name_H-M ... | 40.17 | [[1, 1, 2]] | 1 | [1, 1, 2] | 0.022531 | contributors_union_within_tolerance | {"Elements": ["Si", "Pd", "Gd"], "NSites": 7.0, "Volume": 118.9857, "Density": 10.0124, "Point Group": "4/mmm", "Space Group": "P4/mmm", "Space Group Number": 123.0, "Crystal System": "tetragonal", "Corrected_Energy": -51.0527, "Formation_Energy_Per_Atom": -0.8045, "Decomposition_Energy_Per_Atom": -0.0232, "Dimensional... |
images/gnome/43869374c7.png | 43869374c7 | gnome | Inorganic | Ca5Si3As9Rh19 | # generated using pymatgen
data_Ca5Si3As9Rh19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.14401900
_cell_length_b 13.14401880
_cell_length_c 3.99256400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999295
_symmetry_Int_Tables_number 1
_chemical_formula_str... | xrd_max_peak_hkl | 4-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller–Bravais indices (h k i l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Ca5Si3As9Rh19
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Ca5Si3As9Rh19
_symmetry_s... | 35.36 | [[4, -2, -2, 1]] | 1 | [4, -2, -2, 1] | 0.017782 | contributors_union_within_tolerance | {"Elements": ["Si", "Ca", "As", "Rh"], "NSites": 36.0, "Volume": 597.3638, "Density": 8.1007, "Point Group": -6, "Space Group": "P-6", "Space Group Number": 174.0, "Crystal System": "hexagonal", "Corrected_Energy": -236.7219, "Formation_Energy_Per_Atom": -0.7934, "Decomposition_Energy_Per_Atom": -0.0915, "Dimensionalit... |
images/gnome/4411e13dbc.png | 4411e13dbc | gnome | Inorganic | NaGd3(NiB10)2 | # generated using pymatgen
data_NaGd3(NiB10)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16863000
_cell_length_b 5.57078654
_cell_length_c 11.14673991
_cell_angle_alpha 89.82500950
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: NaGd3(NiB10)2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_NaGd3(NiB10)2
_symmetry_space_group... | 31.23 | [[1, 1, 2], [1, 1, -2]] | 2 | [1, 1, 2] | 0.018996 | contributors_union_within_tolerance | {"Elements": ["B", "Na", "Ni", "Gd"], "NSites": 26.0, "Volume": 258.8545, "Density": 5.3138, "Point Group": "m", "Space Group": "Pm", "Space Group Number": 6.0, "Crystal System": "monoclinic", "Corrected_Energy": -201.1144, "Formation_Energy_Per_Atom": -0.4775, "Decomposition_Energy_Per_Atom": -0.0595, "Dimensionality ... |
images/gnome/44c0c4ec55.png | 44c0c4ec55 | gnome | Inorganic | Tm19Th(Ir2Os)4 | # generated using pymatgen
data_Tm19Th(Ir2Os)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.75960396
_cell_length_b 10.72853650
_cell_length_c 6.34976063
_cell_angle_alpha 90.19786902
_cell_angle_beta 89.80563855
_cell_angle_gamma 90.07898560
_symmetry_Int_Tables_number 1
_chemical_formula_str... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Tm19Th(Ir2Os)4
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Tm19Th(Ir2Os)4
_symmetry_space_gro... | 37.38 | [[4, -1, 1], [4, 1, 1], [1, -4, 1], [4, 1, -1], [4, -1, -1], [1, 4, -1], [4, -2, 0], [1, 4, 1], [1, -4, -1], [4, 2, 0], [2, -4, 0], [2, 4, 0]] | 12 | [4, -2, 0] | 0.001109 | contributors_union_within_tolerance | {"Elements": ["Tm", "Os", "Ir", "Th"], "NSites": 32.0, "Volume": 732.9741, "Density": 13.0049, "Point Group": 1, "Space Group": "P1", "Space Group Number": 1.0, "Crystal System": "triclinic", "Corrected_Energy": -231.1311, "Formation_Energy_Per_Atom": -0.7206, "Decomposition_Energy_Per_Atom": -0.0215, "Dimensionality C... |
images/gnome/481578f700.png | 481578f700 | gnome | Inorganic | Pr3Al12TcIr3 | # generated using pymatgen
data_Pr3Al12TcIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96015800
_cell_length_b 8.96015761
_cell_length_c 9.68885800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000144
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | xrd_max_peak_hkl | 4-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller–Bravais indices (h k i l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Pr3Al12TcIr3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Pr3Al12TcIr3
_symmetry_spa... | 29.49 | [[2, 0, -2, 2]] | 1 | [2, 0, -2, 2] | 0.005979 | contributors_union_within_tolerance | {"Elements": ["Al", "Tc", "Pr", "Ir"], "NSites": 38.0, "Volume": 673.6503, "Density": 7.0062, "Point Group": "6/mmm", "Space Group": "P6_3/mmc", "Space Group Number": 194.0, "Crystal System": "hexagonal", "Corrected_Energy": -220.7686, "Formation_Energy_Per_Atom": -0.7484, "Decomposition_Energy_Per_Atom": -0.0107, "Dim... |
images/gnome/48815c6f84.png | 48815c6f84 | gnome | Inorganic | Ca4Dy2SbRuO12 | # generated using pymatgen
data_Ca4Dy2SbRuO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83558411
_cell_length_b 5.63089093
_cell_length_c 9.82783413
_cell_angle_alpha 55.51692093
_cell_angle_beta 89.67226592
_cell_angle_gamma 89.98295943
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Ca4Dy2SbRuO12
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Ca4Dy2SbRuO12
_symmetry_space_group... | 21.94 | [[1, 1, 1], [1, -1, -1], [0, 0, 2]] | 3 | [1, -1, -1] | 0.000328 | contributors_union_within_tolerance | {"Elements": ["O", "Ca", "Ru", "Sb", "Dy"], "NSites": 20.0, "Volume": 266.1897, "Density": 5.6152, "Point Group": -1, "Space Group": "P-1", "Space Group Number": 2.0, "Crystal System": "triclinic", "Corrected_Energy": -149.8683, "Formation_Energy_Per_Atom": -2.9927, "Decomposition_Energy_Per_Atom": -0.0199, "Dimensiona... |
images/gnome/4948415560.png | 4948415560 | gnome | Inorganic | LaNd3Cu3Sb8 | # generated using pymatgen
data_LaNd3Cu3Sb8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.99210705
_cell_length_b 10.99818135
_cell_length_c 10.99275635
_cell_angle_alpha 147.22510284
_cell_angle_beta 147.21577773
_cell_angle_gamma 47.06608118
_symmetry_Int_Tables_number 1
_chemical_formula_str... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: LaNd3Cu3Sb8
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_LaNd3Cu3Sb8
_symmetry_space_group_nam... | 33.92 | [[1, 3, -3], [1, 3, -1], [3, 1, -1], [3, 1, -3]] | 4 | [1, 3, -3] | 0.003982 | contributors_union_within_tolerance | {"Elements": ["Cu", "Sb", "La", "Nd"], "NSites": 15.0, "Volume": 388.0428, "Density": 7.4303, "Point Group": "m", "Space Group": "Cm", "Space Group Number": 8.0, "Crystal System": "monoclinic", "Corrected_Energy": -76.9293, "Formation_Energy_Per_Atom": -0.824, "Decomposition_Energy_Per_Atom": -0.0088, "Dimensionality C... |
images/gnome/4c044af658.png | 4c044af658 | gnome | Inorganic | Sc7Ga16Rh7 | # generated using pymatgen
data_Sc7Ga16Rh7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86679560
_cell_length_b 8.86398924
_cell_length_c 8.86665813
_cell_angle_alpha 119.99246423
_cell_angle_beta 120.02219065
_cell_angle_gamma 89.99465615
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Sc7Ga16Rh7
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Sc7Ga16Rh7
_symmetry_space_group_name_... | 40.69 | [[4, 0, -2], [2, 2, -4], [2, -2, -2], [2, 2, 0], [0, 4, -2], [2, -2, 2]] | 6 | [4, 0, -2] | 0.012989 | contributors_union_within_tolerance | {"Elements": ["Sc", "Ga", "Rh"], "NSites": 30.0, "Volume": 492.68, "Density": 7.2484, "Point Group": "3m", "Space Group": "R3m", "Space Group Number": 160.0, "Crystal System": "trigonal", "Corrected_Energy": -166.9655, "Formation_Energy_Per_Atom": -0.7546, "Decomposition_Energy_Per_Atom": -0.0501, "Dimensionality Cheon... |
images/gnome/4ce9d9db11.png | 4ce9d9db11 | gnome | Inorganic | Y2PaNiIr | # generated using pymatgen
data_Y2PaNiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99885449
_cell_length_b 5.99885476
_cell_length_c 5.99885459
_cell_angle_alpha 142.99884149
_cell_angle_beta 116.94130661
_cell_angle_gamma 75.42182341
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Y2PaNiIr
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Y2PaNiIr
_symmetry_space_group_name_H-M ... | 33.37 | [[2, 0, -1], [1, 1, -2], [1, 1, 0]] | 3 | [2, 0, -1] | 0.012516 | contributors_union_within_tolerance | {"Elements": ["Ni", "Y", "Ir", "Pa"], "NSites": 5.0, "Volume": 113.3542, "Density": 9.6649, "Point Group": "mm2", "Space Group": "Imm2", "Space Group Number": 44.0, "Crystal System": "orthorhombic", "Corrected_Energy": -39.9798, "Formation_Energy_Per_Atom": -0.5827, "Decomposition_Energy_Per_Atom": -0.0365, "Dimensiona... |
images/gnome/4d582ecd64.png | 4d582ecd64 | gnome | Inorganic | Nd5Ag2Ru | # generated using pymatgen
data_Nd5Ag2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55807300
_cell_length_b 8.69855400
_cell_length_c 12.26905200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Nd5Ag2Ru
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Nd5Ag2Ru
_symmetry_space_group_name_H-M ... | 30.19 | [[2, 2, 1], [2, 0, 3]] | 2 | [2, 2, 1] | 0.001427 | contributors_union_within_tolerance | {"Elements": ["Ru", "Ag", "Nd"], "NSites": 32.0, "Volume": 913.3433, "Density": 7.5488, "Point Group": "mmm", "Space Group": "Pnma", "Space Group Number": 62.0, "Crystal System": "orthorhombic", "Corrected_Energy": -162.6763, "Formation_Energy_Per_Atom": -0.2361, "Decomposition_Energy_Per_Atom": -0.0111, "Dimensionalit... |
images/gnome/4e998a1739.png | 4e998a1739 | gnome | Inorganic | Tb6Zn20AsRh3 | # generated using pymatgen
data_Tb6Zn20AsRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98765653
_cell_length_b 8.99137356
_cell_length_c 9.02067300
_cell_angle_alpha 60.26076639
_cell_angle_beta 59.90569760
_cell_angle_gamma 60.22942978
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Tb6Zn20AsRh3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Tb6Zn20AsRh3
_symmetry_space_group_n... | 40.07 | [[0, 2, -2], [2, 2, 4], [2, -2, 0], [2, 4, 2], [2, 0, -2], [4, 2, 2]] | 6 | [2, 4, 2] | 0.045025 | contributors_union_within_tolerance | {"Elements": ["Zn", "As", "Rh", "Tb"], "NSites": 30.0, "Volume": 516.9906, "Density": 8.4968, "Point Group": "2/m", "Space Group": "C2/m", "Space Group Number": 12.0, "Crystal System": "monoclinic", "Corrected_Energy": -94.3919, "Formation_Energy_Per_Atom": -0.488, "Decomposition_Energy_Per_Atom": -0.0089, "Dimensional... |
images/gnome/50949cb7eb.png | 50949cb7eb | gnome | Inorganic | Er14Tm2MgIn3Rh4 | # generated using pymatgen
data_Er14Tm2MgIn3Rh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.57683831
_cell_length_b 9.57683869
_cell_length_c 9.58027919
_cell_angle_alpha 60.10020309
_cell_angle_beta 60.10020055
_cell_angle_gamma 60.07148126
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Er14Tm2MgIn3Rh4
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Er14Tm2MgIn3Rh4
_symmetry_space_g... | 34.37 | [[0, 0, 3], [2, 2, -1], [2, -1, 2], [3, 0, 0], [3, 2, 0], [2, 0, 3], [3, 0, 2], [3, 3, 1], [3, 1, 3], [3, 3, 3]] | 10 | [3, 0, 0] | 0.000416 | contributors_union_within_tolerance | {"Elements": ["Mg", "Rh", "In", "Er", "Tm"], "NSites": 24.0, "Volume": 622.5846, "Density": 9.2281, "Point Group": "m", "Space Group": "Cm", "Space Group Number": 8.0, "Crystal System": "monoclinic", "Corrected_Energy": -124.9174, "Formation_Energy_Per_Atom": -0.5294, "Decomposition_Energy_Per_Atom": -0.0012, "Dimensio... |
images/gnome/51970ee23b.png | 51970ee23b | gnome | Inorganic | RbEu(CO3)2 | # generated using pymatgen
data_RbEu(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64302482
_cell_length_b 6.64302493
_cell_length_c 7.34697225
_cell_angle_alpha 75.72324667
_cell_angle_beta 75.72324928
_cell_angle_gamma 95.60645045
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: RbEu(CO3)2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_RbEu(CO3)2
_symmetry_space_group_name_... | 27.46 | [[2, 0, 1]] | 1 | [2, 0, 1] | 0.011376 | contributors_union_within_tolerance | {"Elements": ["C", "O", "Rb", "Eu"], "NSites": 20.0, "Volume": 300.1349, "Density": 3.9553, "Point Group": "2/m", "Space Group": "C2/c", "Space Group Number": 15.0, "Crystal System": "monoclinic", "Corrected_Energy": -166.794, "Formation_Energy_Per_Atom": -2.3983, "Decomposition_Energy_Per_Atom": -0.183, "Dimensionalit... |
images/gnome/529fef1e3f.png | 529fef1e3f | gnome | Inorganic | Ca2AlNiF10 | # generated using pymatgen
data_Ca2AlNiF10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51922617
_cell_length_b 5.47936702
_cell_length_c 7.57051153
_cell_angle_alpha 70.11956613
_cell_angle_beta 69.55118705
_cell_angle_gamma 71.42229676
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Ca2AlNiF10
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Ca2AlNiF10
_symmetry_space_group_name_... | 21.98 | [[1, 1, 0]] | 1 | [1, 1, 0] | 0.005876 | contributors_union_within_tolerance | {"Elements": ["F", "Al", "Ca", "Ni"], "NSites": 14.0, "Volume": 196.4811, "Density": 3.0071, "Point Group": -1, "Space Group": "P-1", "Space Group Number": 2.0, "Crystal System": "triclinic", "Corrected_Energy": -81.2134, "Formation_Energy_Per_Atom": -3.4687, "Decomposition_Energy_Per_Atom": -0.0028, "Dimensionality Ch... |
images/gnome/5395ab3f68.png | 5395ab3f68 | gnome | Inorganic | Zr3Nb3Co2(BRu2)4 | # generated using pymatgen
data_Zr3Nb3Co2(BRu2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35338401
_cell_length_b 9.35338442
_cell_length_c 3.10070000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.14591369
_symmetry_Int_Tables_number 1
_chemical_formula_str... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Zr3Nb3Co2(BRu2)4
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Zr3Nb3Co2(BRu2)4
_symmetry_space... | 39.79 | [[4, -1, 0], [4, 1, 0], [2, -2, 1], [2, 2, 1]] | 4 | [4, 1, 0] | 0.031715 | contributors_union_within_tolerance | {"Elements": ["B", "Co", "Zr", "Nb", "Ru"], "NSites": 20.0, "Volume": 271.2663, "Density": 9.3172, "Point Group": "mm2", "Space Group": "Amm2", "Space Group Number": 38.0, "Crystal System": "orthorhombic", "Corrected_Energy": -182.6205, "Formation_Energy_Per_Atom": -0.5772, "Decomposition_Energy_Per_Atom": -0.0587, "Di... |
images/gnome/56885ebd90.png | 56885ebd90 | gnome | Inorganic | La2Yb(BPt2)3 | # generated using pymatgen
data_La2Yb(BPt2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60311400
_cell_length_b 5.54579072
_cell_length_c 7.76648700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.34250515
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: La2Yb(BPt2)3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_La2Yb(BPt2)3
_symmetry_space_group_n... | 34.33 | [[1, 1, 1], [1, -2, 1]] | 2 | [1, 1, 1] | 0.012304 | contributors_union_within_tolerance | {"Elements": ["B", "La", "Yb", "Pt"], "NSites": 12.0, "Volume": 208.2759, "Density": 13.1853, "Point Group": 222, "Space Group": "C222", "Space Group Number": 21.0, "Crystal System": "orthorhombic", "Corrected_Energy": -79.0734, "Formation_Energy_Per_Atom": -0.9332, "Decomposition_Energy_Per_Atom": -0.0204, "Dimensiona... |
images/gnome/56f4f4dc62.png | 56f4f4dc62 | gnome | Inorganic | SrLiLaCdBi4 | # generated using pymatgen
data_SrLiLaCdBi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61965800
_cell_length_b 4.65299300
_cell_length_c 11.41071200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: SrLiLaCdBi4
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_SrLiLaCdBi4
_symmetry_space_group_nam... | 31.46 | [[1, 1, 2]] | 1 | [1, 1, 2] | 0.013042 | contributors_union_within_tolerance | {"Elements": ["Li", "Sr", "Cd", "La", "Bi"], "NSites": 8.0, "Volume": 245.276, "Density": 8.0009, "Point Group": "mm2", "Space Group": "Pmm2", "Space Group Number": 25.0, "Crystal System": "orthorhombic", "Corrected_Energy": -30.0614, "Formation_Energy_Per_Atom": -0.6305, "Decomposition_Energy_Per_Atom": -0.0282, "Dime... |
images/gnome/58d53265f0.png | 58d53265f0 | gnome | Inorganic | Dy5Y5Tm2Co5Sn | # generated using pymatgen
data_Dy5Y5Tm2Co5Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28852698
_cell_length_b 8.29453304
_cell_length_c 8.28852811
_cell_angle_alpha 107.11848197
_cell_angle_beta 110.61023332
_cell_angle_gamma 110.68153459
_symmetry_Int_Tables_number 1
_chemical_formula_str... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Dy5Y5Tm2Co5Sn
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Dy5Y5Tm2Co5Sn
_symmetry_space_group... | 32.41 | [[1, 1, 1], [1, -3, 1], [3, -1, -1]] | 3 | [1, 1, 1] | 0.001278 | contributors_union_within_tolerance | {"Elements": ["Co", "Y", "Sn", "Dy", "Tm"], "NSites": 18.0, "Volume": 438.2634, "Density": 7.6092, "Point Group": "m", "Space Group": "Cm", "Space Group Number": 8.0, "Crystal System": "monoclinic", "Corrected_Energy": -109.1197, "Formation_Energy_Per_Atom": -0.2917, "Decomposition_Energy_Per_Atom": -0.021, "Dimensiona... |
images/gnome/59ae6079da.png | 59ae6079da | gnome | Inorganic | HoTm9In8IrPt3 | # generated using pymatgen
data_HoTm9In8IrPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60504300
_cell_length_b 8.05506505
_cell_length_c 18.06272381
_cell_angle_alpha 90.02337764
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: HoTm9In8IrPt3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_HoTm9In8IrPt3
_symmetry_space_group... | 34.84 | [[1, 2, -2], [1, 2, 2], [0, 3, -2], [0, 3, 2]] | 4 | [1, 2, -2] | 0.003354 | contributors_union_within_tolerance | {"Elements": ["In", "Ho", "Tm", "Ir", "Pt"], "NSites": 22.0, "Volume": 524.5208, "Density": 10.7048, "Point Group": "m", "Space Group": "Pm", "Space Group Number": 6.0, "Crystal System": "monoclinic", "Corrected_Energy": -111.2357, "Formation_Energy_Per_Atom": -0.7866, "Decomposition_Energy_Per_Atom": -0.0154, "Dimensi... |
images/gnome/5ab3bb0dad.png | 5ab3bb0dad | gnome | Inorganic | Nd4Al24Pt5(RhAu)2 | # generated using pymatgen
data_Nd4Al24Pt5(RhAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54506553
_cell_length_b 7.58106237
_cell_length_c 13.21352500
_cell_angle_alpha 84.56716607
_cell_angle_beta 79.09490763
_cell_angle_gamma 59.86247509
_symmetry_Int_Tables_number 1
_chemical_formula_s... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Nd4Al24Pt5(RhAu)2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Nd4Al24Pt5(RhAu)2
_symmetry_spa... | 29.94 | [[1, 2, 3], [2, 1, -2], [1, -1, 3]] | 3 | [2, 1, -2] | 0.014442 | contributors_union_within_tolerance | {"Elements": ["Al", "Rh", "Nd", "Pt", "Au"], "NSites": 37.0, "Volume": 641.8369, "Density": 7.2433, "Point Group": 1, "Space Group": "P1", "Space Group Number": 1.0, "Crystal System": "triclinic", "Corrected_Energy": -190.6139, "Formation_Energy_Per_Atom": -0.8113, "Decomposition_Energy_Per_Atom": -0.0576, "Dimensional... |
images/gnome/5ab5014bad.png | 5ab5014bad | gnome | Inorganic | HfZr3B4(Ru5W)2 | # generated using pymatgen
data_HfZr3B4(Ru5W)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.48616434
_cell_length_b 9.48616434
_cell_length_c 3.07892400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.09616780
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: HfZr3B4(Ru5W)2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_HfZr3B4(Ru5W)2
_symmetry_space_gro... | 42.03 | [[3, -1, 1], [3, 1, 1]] | 2 | [3, -1, 1] | 0.011758 | contributors_union_within_tolerance | {"Elements": ["B", "Zr", "Ru", "Hf", "W"], "NSites": 20.0, "Volume": 277.0637, "Density": 11.2303, "Point Group": "mm2", "Space Group": "Amm2", "Space Group Number": 38.0, "Crystal System": "orthorhombic", "Corrected_Energy": -192.4118, "Formation_Energy_Per_Atom": -0.5717, "Decomposition_Energy_Per_Atom": -0.0995, "Di... |
images/gnome/602c480d04.png | 602c480d04 | gnome | Inorganic | Ca4Ac16(Tl3Sn)3 | # generated using pymatgen
data_Ca4Ac16(Tl3Sn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61790400
_cell_length_b 8.61790400
_cell_length_c 15.90007600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Ca4Ac16(Tl3Sn)3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Ca4Ac16(Tl3Sn)3
_symmetry_space_g... | 28.63 | [[2, 1, 3]] | 1 | [2, 1, 3] | 0.008388 | contributors_union_within_tolerance | {"Elements": ["Ca", "Sn", "Tl", "Ac"], "NSites": 32.0, "Volume": 1180.8711, "Density": 8.4202, "Point Group": 422, "Space Group": "P422", "Space Group Number": 89.0, "Crystal System": "tetragonal", "Corrected_Energy": -120.397, "Formation_Energy_Per_Atom": -0.411, "Decomposition_Energy_Per_Atom": -0.0663, "Dimensionali... |
images/gnome/621054918a.png | 621054918a | gnome | Inorganic | Dy16Ho4Ir7Au5 | # generated using pymatgen
data_Dy16Ho4Ir7Au5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.18512997
_cell_length_b 11.18513019
_cell_length_c 6.30691065
_cell_angle_alpha 90.01265796
_cell_angle_beta 90.01265810
_cell_angle_gamma 89.53872258
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Dy16Ho4Ir7Au5
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Dy16Ho4Ir7Au5
_symmetry_space_group... | 36.04 | [[4, 2, 0], [4, 1, -1], [4, 1, 1], [4, -2, 0], [4, -1, -1], [4, -1, 1]] | 6 | [4, -2, 0] | 0.013495 | contributors_union_within_tolerance | {"Elements": ["Dy", "Ho", "Ir", "Au"], "NSites": 32.0, "Volume": 789.0139, "Density": 11.7647, "Point Group": 2, "Space Group": "C2", "Space Group Number": 5.0, "Crystal System": "monoclinic", "Corrected_Energy": -195.1577, "Formation_Energy_Per_Atom": -0.7775, "Decomposition_Energy_Per_Atom": -0.0042, "Dimensionality ... |
images/gnome/622c88ef85.png | 622c88ef85 | gnome | Inorganic | ZrInAsPd8 | # generated using pymatgen
data_ZrInAsPd8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05773700
_cell_length_b 4.05773700
_cell_length_c 11.10169800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: ZrInAsPd8
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_ZrInAsPd8
_symmetry_space_group_name_H-... | 39.73 | [[1, 1, 3]] | 1 | [1, 1, 3] | 0.021937 | contributors_union_within_tolerance | {"Elements": ["As", "Zr", "Pd", "In"], "NSites": 11.0, "Volume": 182.792, "Density": 10.2864, "Point Group": "4mm", "Space Group": "P4mm", "Space Group Number": 99.0, "Crystal System": "tetragonal", "Corrected_Energy": -64.1764, "Formation_Energy_Per_Atom": -0.6163, "Decomposition_Energy_Per_Atom": -0.0042, "Dimensiona... |
images/gnome/62b5e611a2.png | 62b5e611a2 | gnome | Inorganic | Er8Tm4Co4SnOs | # generated using pymatgen
data_Er8Tm4Co4SnOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21436124
_cell_length_b 8.21436171
_cell_length_c 8.21436091
_cell_angle_alpha 111.70865939
_cell_angle_beta 110.53344463
_cell_angle_gamma 106.22194094
_symmetry_Int_Tables_number 1
_chemical_formula_str... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Er8Tm4Co4SnOs
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Er8Tm4Co4SnOs
_symmetry_space_group... | 32.75 | [[3, -1, -1], [1, 1, 1]] | 2 | [3, -1, -1] | 0.011258 | contributors_union_within_tolerance | {"Elements": ["Co", "Sn", "Er", "Tm", "Os"], "NSites": 18.0, "Volume": 425.6079, "Density": 9.9821, "Point Group": "mmm", "Space Group": "Immm", "Space Group Number": 71.0, "Crystal System": "orthorhombic", "Corrected_Energy": -104.2218, "Formation_Energy_Per_Atom": -0.3392, "Decomposition_Energy_Per_Atom": -0.0328, "D... |
images/gnome/643443c291.png | 643443c291 | gnome | Inorganic | Y4Ho4Sc12Si15P | # generated using pymatgen
data_Y4Ho4Sc12Si15P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08669457
_cell_length_b 7.36555801
_cell_length_c 13.95673873
_cell_angle_alpha 89.99916819
_cell_angle_beta 90.03698455
_cell_angle_gamma 90.18844368
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Y4Ho4Sc12Si15P
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Y4Ho4Sc12Si15P
_symmetry_space_gro... | 34.05 | [[2, -1, -3], [2, -1, 3], [2, 1, -3], [2, 1, 3]] | 4 | [2, -1, 3] | 0.015793 | contributors_union_within_tolerance | {"Elements": ["Si", "P", "Sc", "Y", "Ho"], "NSites": 36.0, "Volume": 728.5022, "Density": 4.5749, "Point Group": 1, "Space Group": "P1", "Space Group Number": 1.0, "Crystal System": "triclinic", "Corrected_Energy": -238.2114, "Formation_Energy_Per_Atom": -0.8676, "Decomposition_Energy_Per_Atom": -0.0326, "Dimensionalit... |
images/gnome/64c0f132ff.png | 64c0f132ff | gnome | Inorganic | Tb3Al3Ga2Ru | # generated using pymatgen
data_Tb3Al3Ga2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94983400
_cell_length_b 6.94983281
_cell_length_c 4.37509400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999614
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 4-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller–Bravais indices (h k i l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Tb3Al3Ga2Ru
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Tb3Al3Ga2Ru
_symmetry_space... | 36.21 | [[2, 0, -2, 1]] | 1 | [2, 0, -2, 1] | 0.019823 | contributors_union_within_tolerance | {"Elements": ["Al", "Ga", "Ru", "Tb"], "NSites": 9.0, "Volume": 183.0066, "Density": 7.2429, "Point Group": "-6m2", "Space Group": "P-62m", "Space Group Number": 189.0, "Crystal System": "hexagonal", "Corrected_Energy": -46.4164, "Formation_Energy_Per_Atom": -0.6607, "Decomposition_Energy_Per_Atom": -0.0265, "Dimension... |
images/gnome/654f53390f.png | 654f53390f | gnome | Inorganic | Zr2Co9ReB6 | # generated using pymatgen
data_Zr2Co9ReB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67070642
_cell_length_b 5.67070803
_cell_length_c 5.67070718
_cell_angle_alpha 95.60354697
_cell_angle_beta 95.60355620
_cell_angle_gamma 95.60356964
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Zr2Co9ReB6
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Zr2Co9ReB6
_symmetry_space_group_name_... | 43.04 | [[2, 0, -2]] | 1 | [2, 0, -2] | 0.023526 | contributors_union_within_tolerance | {"Elements": ["B", "Co", "Zr", "Re"], "NSites": 18.0, "Volume": 179.5533, "Density": 8.9145, "Point Group": "-3m", "Space Group": "R-3m", "Space Group Number": 166.0, "Crystal System": "trigonal", "Corrected_Energy": -142.5529, "Formation_Energy_Per_Atom": -0.4979, "Decomposition_Energy_Per_Atom": -0.0233, "Dimensional... |
images/gnome/6586265a65.png | 6586265a65 | gnome | Inorganic | Re5RuRh2 | # generated using pymatgen
data_Re5RuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53614200
_cell_length_b 5.55301759
_cell_length_c 4.39453200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.89952171
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Re5RuRh2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Re5RuRh2
_symmetry_space_group_name_H-M ... | 42.91 | [[0, 2, 1], [2, -2, 1], [2, 0, 1]] | 3 | [2, -2, 1] | 0.033236 | contributors_union_within_tolerance | {"Elements": ["Ru", "Rh", "Re"], "NSites": 8.0, "Volume": 117.1166, "Density": 17.5518, "Point Group": "mm2", "Space Group": "Amm2", "Space Group Number": 38.0, "Crystal System": "orthorhombic", "Corrected_Energy": -87.5216, "Formation_Energy_Per_Atom": -0.162, "Decomposition_Energy_Per_Atom": -0.0279, "Dimensionality ... |
images/gnome/6821ce0c88.png | 6821ce0c88 | gnome | Inorganic | SmHo5(Co3P2)6 | # generated using pymatgen
data_SmHo5(Co3P2)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69839300
_cell_length_b 10.53554200
_cell_length_c 12.19186200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: SmHo5(Co3P2)6
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_SmHo5(Co3P2)6
_symmetry_space_group... | 38.28 | [[1, 0, 4], [1, 3, 2]] | 2 | [1, 0, 4] | 0.014822 | contributors_union_within_tolerance | {"Elements": ["P", "Co", "Sm", "Ho"], "NSites": 36.0, "Volume": 475.0507, "Density": 8.4154, "Point Group": "mm2", "Space Group": "Pmm2", "Space Group Number": 25.0, "Crystal System": "orthorhombic", "Corrected_Energy": -254.2146, "Formation_Energy_Per_Atom": -0.9354, "Decomposition_Energy_Per_Atom": -0.0009, "Dimensio... |
images/gnome/682bc6e932.png | 682bc6e932 | gnome | Inorganic | Zr19Si16Os | # generated using pymatgen
data_Zr19Si16Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12260268
_cell_length_b 7.12260267
_cell_length_c 12.98308707
_cell_angle_alpha 89.79207969
_cell_angle_beta 90.20792040
_cell_angle_gamma 90.02287024
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Zr19Si16Os
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Zr19Si16Os
_symmetry_space_group_name_... | 36.33 | [[2, -2, -1], [2, 2, 1], [2, -2, 1]] | 3 | [2, 2, 1] | 0.017831 | contributors_union_within_tolerance | {"Elements": ["Si", "Zr", "Os"], "NSites": 36.0, "Volume": 658.6423, "Density": 5.9823, "Point Group": 2, "Space Group": "C2", "Space Group Number": 5.0, "Crystal System": "monoclinic", "Corrected_Energy": -291.9585, "Formation_Energy_Per_Atom": -0.8756, "Decomposition_Energy_Per_Atom": -0.0016, "Dimensionality Cheon":... |
images/gnome/69975a8407.png | 69975a8407 | gnome | Inorganic | Li2PrSmBiPb | # generated using pymatgen
data_Li2PrSmBiPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87665800
_cell_length_b 4.87665738
_cell_length_c 7.52954900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000419
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 4-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller–Bravais indices (h k i l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Li2PrSmBiPb
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Li2PrSmBiPb
_symmetry_space... | 24.16 | [[1, 0, -1, 1]] | 1 | [1, 0, -1, 1] | 0.001825 | contributors_union_within_tolerance | {"Elements": ["Li", "Pr", "Sm", "Pb", "Bi"], "NSites": 6.0, "Volume": 155.0758, "Density": 7.7239, "Point Group": "3m", "Space Group": "P3m1", "Space Group Number": 156.0, "Crystal System": "trigonal", "Corrected_Energy": -24.6847, "Formation_Energy_Per_Atom": -0.6275, "Decomposition_Energy_Per_Atom": -0.0393, "Dimensi... |
images/gnome/6be1d2715d.png | 6be1d2715d | gnome | Inorganic | Eu2Y(AgSn)3 | # generated using pymatgen
data_Eu2Y(AgSn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89817200
_cell_length_b 4.89817117
_cell_length_c 11.19689900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999212
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | xrd_max_peak_hkl | 4-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller–Bravais indices (h k i l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Eu2Y(AgSn)3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Eu2Y(AgSn)3
_symmetry_space... | 31.93 | [[1, 0, -1, 3]] | 1 | [1, 0, -1, 3] | 0.008745 | contributors_union_within_tolerance | {"Elements": ["Y", "Ag", "Sn", "Eu"], "NSites": 9.0, "Volume": 232.6464, "Density": 7.6556, "Point Group": "3m", "Space Group": "P3m1", "Space Group Number": 156.0, "Crystal System": "trigonal", "Corrected_Energy": -52.6784, "Formation_Energy_Per_Atom": -0.5668, "Decomposition_Energy_Per_Atom": -0.044, "Dimensionality ... |
images/gnome/6c1a7ba3b0.png | 6c1a7ba3b0 | gnome | Inorganic | Dy5Ho11Cd4(OsPt)2 | # generated using pymatgen
data_Dy5Ho11Cd4(OsPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.63490179
_cell_length_b 9.63307763
_cell_length_c 9.68914302
_cell_angle_alpha 59.80491180
_cell_angle_beta 59.80563063
_cell_angle_gamma 59.62818600
_symmetry_Int_Tables_number 1
_chemical_formula_st... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Dy5Ho11Cd4(OsPt)2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Dy5Ho11Cd4(OsPt)2
_symmetry_spa... | 34.21 | [[3, 3, 3], [0, 0, 3], [3, 1, 3], [2, 0, 3], [0, 2, 3], [1, 3, 3], [3, 3, 1], [2, 2, -1], [3, 2, 0], [2, 3, 0], [3, 0, 2], [2, -1, 2], [1, -2, -2], [0, 3, 2], [3, 0, 0], [0, 3, 0]] | 16 | [3, 2, 0] | 0.004591 | contributors_union_within_tolerance | {"Elements": ["Cd", "Dy", "Ho", "Os", "Pt"], "NSites": 24.0, "Volume": 632.2227, "Density": 10.1042, "Point Group": 1, "Space Group": "P1", "Space Group Number": 1.0, "Crystal System": "triclinic", "Corrected_Energy": -122.7443, "Formation_Energy_Per_Atom": -0.459, "Decomposition_Energy_Per_Atom": -0.0098, "Dimensional... |
images/gnome/6d27b43c50.png | 6d27b43c50 | gnome | Inorganic | Na2ErNpTe4 | # generated using pymatgen
data_Na2ErNpTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98864829
_cell_length_b 8.98135600
_cell_length_c 8.98216400
_cell_angle_alpha 59.64664760
_cell_angle_beta 59.95332555
_cell_angle_gamma 59.97737153
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Na2ErNpTe4
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Na2ErNpTe4
_symmetry_space_group_name_... | 28.14 | [[0, 2, 2], [2, 0, 2], [2, 2, 0]] | 3 | [2, 0, 2] | 0.020343 | contributors_union_within_tolerance | {"Elements": ["Na", "Te", "Er", "Np"], "NSites": 16.0, "Volume": 511.0961, "Density": 6.2422, "Point Group": "mmm", "Space Group": "Imma", "Space Group Number": 74.0, "Crystal System": "orthorhombic", "Corrected_Energy": -85.9172, "Formation_Energy_Per_Atom": -1.277, "Decomposition_Energy_Per_Atom": -0.0684, "Dimension... |
images/gnome/6d5e05324a.png | 6d5e05324a | gnome | Inorganic | Er2Lu2NiRu7 | # generated using pymatgen
data_Er2Lu2NiRu7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18231800
_cell_length_b 5.22384145
_cell_length_c 8.77657100
_cell_angle_alpha 89.95530486
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.73740122
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Er2Lu2NiRu7
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Er2Lu2NiRu7
_symmetry_space_group_nam... | 36.61 | [[0, 1, 3], [0, 1, -3], [1, -1, -3], [1, 0, 3], [1, -1, 3], [1, 0, -3]] | 6 | [1, -1, -3] | 0.020709 | contributors_union_within_tolerance | {"Elements": ["Ni", "Ru", "Er", "Lu"], "NSites": 12.0, "Volume": 206.3063, "Density": 11.676, "Point Group": "m", "Space Group": "Cm", "Space Group Number": 8.0, "Crystal System": "monoclinic", "Corrected_Energy": -93.6607, "Formation_Energy_Per_Atom": -0.3985, "Decomposition_Energy_Per_Atom": -0.0013, "Dimensionality ... |
images/gnome/6de01233ee.png | 6de01233ee | gnome | Inorganic | Ho20Bi8RuRh3 | # generated using pymatgen
data_Ho20Bi8RuRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99177986
_cell_length_b 8.98711000
_cell_length_c 12.42029419
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.25288775
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Ho20Bi8RuRh3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Ho20Bi8RuRh3
_symmetry_space_group_n... | 30.81 | [[2, 2, -1], [2, 2, 1], [1, 0, -4], [1, 0, 4], [2, 0, -3]] | 5 | [2, 2, 1] | 0.01095 | contributors_union_within_tolerance | {"Elements": ["Ru", "Rh", "Ho", "Bi"], "NSites": 32.0, "Volume": 892.0541, "Density": 10.0152, "Point Group": "m", "Space Group": "Pm", "Space Group Number": 6.0, "Crystal System": "monoclinic", "Corrected_Energy": -176.3978, "Formation_Energy_Per_Atom": -0.6957, "Decomposition_Energy_Per_Atom": -0.0296, "Dimensionalit... |
images/gnome/6e6d260c97.png | 6e6d260c97 | gnome | Inorganic | YbPa3Pt4 | # generated using pymatgen
data_YbPa3Pt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42679400
_cell_length_b 5.68999622
_cell_length_c 7.12819774
_cell_angle_alpha 90.34087618
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: YbPa3Pt4
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_YbPa3Pt4
_symmetry_space_group_name_H-M ... | 32.23 | [[1, 0, 2]] | 1 | [1, 0, 2] | 0.01563 | contributors_union_within_tolerance | {"Elements": ["Yb", "Pt", "Pa"], "NSites": 8.0, "Volume": 179.545, "Density": 15.2277, "Point Group": "m", "Space Group": "Pm", "Space Group Number": 6.0, "Crystal System": "monoclinic", "Corrected_Energy": -61.9796, "Formation_Energy_Per_Atom": -0.9515, "Decomposition_Energy_Per_Atom": -0.1361, "Dimensionality Cheon":... |
images/gnome/72a70fa246.png | 72a70fa246 | gnome | Inorganic | Sm4Lu4B24Mo3Ru | # generated using pymatgen
data_Sm4Lu4B24Mo3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65853400
_cell_length_b 9.22111117
_cell_length_c 11.65390147
_cell_angle_alpha 89.94242788
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Sm4Lu4B24Mo3Ru
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Sm4Lu4B24Mo3Ru
_symmetry_space_gro... | 24.32 | [[1, 0, 0]] | 1 | [1, 0, 0] | 0.008898 | contributors_union_within_tolerance | {"Elements": ["B", "Mo", "Ru", "Sm", "Lu"], "NSites": 36.0, "Volume": 393.1529, "Density": 8.2347, "Point Group": "m", "Space Group": "Pm", "Space Group Number": 6.0, "Crystal System": "monoclinic", "Corrected_Energy": -261.7399, "Formation_Energy_Per_Atom": -0.6296, "Decomposition_Energy_Per_Atom": -0.0119, "Dimension... |
images/gnome/72af3ebaa7.png | 72af3ebaa7 | gnome | Inorganic | Nd3Cu(NiSb)5 | # generated using pymatgen
data_Nd3Cu(NiSb)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36659000
_cell_length_b 9.88348500
_cell_length_c 13.00682900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Nd3Cu(NiSb)5
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Nd3Cu(NiSb)5
_symmetry_space_group_n... | 34.31 | [[1, 3, 0], [0, 3, 3], [1, 2, 3]] | 3 | [1, 2, 3] | 0.025014 | contributors_union_within_tolerance | {"Elements": ["Ni", "Cu", "Sb", "Nd"], "NSites": 28.0, "Volume": 561.3373, "Density": 8.2743, "Point Group": "mmm", "Space Group": "Pmmn", "Space Group Number": 59.0, "Crystal System": "orthorhombic", "Corrected_Energy": -156.1012, "Formation_Energy_Per_Atom": -0.7215, "Decomposition_Energy_Per_Atom": -0.0181, "Dimensi... |
images/gnome/73386e547c.png | 73386e547c | gnome | Inorganic | Gd6YBeI12 | # generated using pymatgen
data_Gd6YBeI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.71812482
_cell_length_b 9.71812438
_cell_length_c 9.71812500
_cell_angle_alpha 107.64132121
_cell_angle_beta 107.64132659
_cell_angle_gamma 107.64130968
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Gd6YBeI12
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Gd6YBeI12
_symmetry_space_group_name_H-... | 29.1 | [[3, 0, -1]] | 1 | [3, 0, -1] | 0.010063 | contributors_union_within_tolerance | {"Elements": ["Be", "Y", "I", "Gd"], "NSites": 20.0, "Volume": 750.5782, "Density": 5.6731, "Point Group": -3, "Space Group": "R-3", "Space Group Number": 148.0, "Crystal System": "trigonal", "Corrected_Energy": -141.4325, "Formation_Energy_Per_Atom": -1.418, "Decomposition_Energy_Per_Atom": -0.8784, "Dimensionality Ch... |
images/gnome/744219ba42.png | 744219ba42 | gnome | Inorganic | Sm7Lu3(Sn3Se)2 | # generated using pymatgen
data_Sm7Lu3(Sn3Se)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23115800
_cell_length_b 9.23115858
_cell_length_c 6.75653200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999793
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | xrd_max_peak_hkl | 4-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller–Bravais indices (h k i l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Sm7Lu3(Sn3Se)2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Sm7Lu3(Sn3Se)2
_symmetry... | 32.84 | [[2, -1, -1, 2]] | 1 | [2, -1, -1, 2] | 0.014126 | contributors_union_within_tolerance | {"Elements": ["Se", "Sn", "Sm", "Lu"], "NSites": 18.0, "Volume": 498.6168, "Density": 8.1512, "Point Group": 32, "Space Group": "P312", "Space Group Number": 149.0, "Crystal System": "trigonal", "Corrected_Energy": -96.3293, "Formation_Energy_Per_Atom": -1.0382, "Decomposition_Energy_Per_Atom": -0.0176, "Dimensionality... |
images/gnome/745f2c44bd.png | 745f2c44bd | gnome | Inorganic | Ho14Er6Ir7Ru5 | # generated using pymatgen
data_Ho14Er6Ir7Ru5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.77453132
_cell_length_b 10.77404517
_cell_length_c 6.38038902
_cell_angle_alpha 89.97426162
_cell_angle_beta 89.97219438
_cell_angle_gamma 90.08181091
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Ho14Er6Ir7Ru5
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Ho14Er6Ir7Ru5
_symmetry_space_group... | 37.25 | [[4, -1, 1], [1, -4, -1], [4, -1, -1], [1, -4, 1], [4, 1, 1], [1, 4, 1], [4, 1, -1], [1, 4, -1], [4, -2, 0], [2, -4, 0], [4, 2, 0], [2, 4, 0]] | 12 | [1, 4, -1] | 0.050007 | contributors_union_within_tolerance | {"Elements": ["Ru", "Ho", "Er", "Ir"], "NSites": 32.0, "Volume": 740.6684, "Density": 11.5762, "Point Group": 1, "Space Group": "P1", "Space Group Number": 1.0, "Crystal System": "triclinic", "Corrected_Energy": -221.6226, "Formation_Energy_Per_Atom": -0.6819, "Decomposition_Energy_Per_Atom": -0.0331, "Dimensionality C... |
images/gnome/791823e72a.png | 791823e72a | gnome | Inorganic | HfZr2AsN | # generated using pymatgen
data_HfZr2AsN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89988279
_cell_length_b 5.89988335
_cell_length_c 8.49502800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.63370098
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: HfZr2AsN
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_HfZr2AsN
_symmetry_space_group_name_H-M ... | 34.2 | [[1, 0, 2]] | 1 | [1, 0, 2] | 0.013423 | contributors_union_within_tolerance | {"Elements": ["N", "As", "Zr", "Hf"], "NSites": 10.0, "Volume": 166.9173, "Density": 8.9508, "Point Group": "mmm", "Space Group": "Cmcm", "Space Group Number": 63.0, "Crystal System": "orthorhombic", "Corrected_Energy": -93.6905, "Formation_Energy_Per_Atom": -1.3594, "Decomposition_Energy_Per_Atom": -0.0243, "Dimension... |
images/gnome/80c2ed8039.png | 80c2ed8039 | gnome | Inorganic | TbDyY2(TiAl3)2 | # generated using pymatgen
data_TbDyY2(TiAl3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.55313795
_cell_length_b 9.55313777
_cell_length_c 9.55313845
_cell_angle_alpha 34.78627565
_cell_angle_beta 34.78627393
_cell_angle_gamma 34.78628027
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: TbDyY2(TiAl3)2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_TbDyY2(TiAl3)2
_symmetry_space_gro... | 37.32 | [[3, 2, 1]] | 1 | [3, 2, 1] | 0.015337 | contributors_union_within_tolerance | {"Elements": ["Al", "Ti", "Y", "Tb", "Dy"], "NSites": 12.0, "Volume": 253.2856, "Density": 4.962, "Point Group": "3m", "Space Group": "R3m", "Space Group Number": 160.0, "Crystal System": "trigonal", "Corrected_Energy": -65.7656, "Formation_Energy_Per_Atom": -0.4439, "Decomposition_Energy_Per_Atom": -0.0178, "Dimension... |
images/gnome/822072cc58.png | 822072cc58 | gnome | Inorganic | Dy4Lu6Si7Hg | # generated using pymatgen
data_Dy4Lu6Si7Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43114000
_cell_length_b 7.62015989
_cell_length_c 14.49558000
_cell_angle_alpha 90.02763223
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Dy4Lu6Si7Hg
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Dy4Lu6Si7Hg
_symmetry_space_group_nam... | 32.24 | [[1, 2, -3], [1, 2, 3]] | 2 | [1, 2, -3] | 0.008149 | contributors_union_within_tolerance | {"Elements": ["Si", "Dy", "Lu", "Hg"], "NSites": 36.0, "Volume": 820.8335, "Density": 8.4844, "Point Group": 2, "Space Group": "P2_1", "Space Group Number": 4.0, "Crystal System": "monoclinic", "Corrected_Energy": -193.4409, "Formation_Energy_Per_Atom": -0.7159, "Decomposition_Energy_Per_Atom": -0.0097, "Dimensionality... |
images/gnome/832e729957.png | 832e729957 | gnome | Inorganic | Yb2Ag3RuO6 | # generated using pymatgen
data_Yb2Ag3RuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76156000
_cell_length_b 5.76156232
_cell_length_c 18.87748200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998670
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 4-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller–Bravais indices (h k i l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Yb2Ag3RuO6
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Yb2Ag3RuO6
_symmetry_space_g... | 32.48 | [[1, 1, -2, 2], [2, -1, -1, 2]] | 2 | [1, 1, -2, 2] | 0.015893 | contributors_union_within_tolerance | {"Elements": ["O", "Ru", "Ag", "Yb"], "NSites": 36.0, "Volume": 542.6941, "Density": 7.9563, "Point Group": 32, "Space Group": "P3_112", "Space Group Number": 151.0, "Crystal System": "trigonal", "Corrected_Energy": -217.7727, "Formation_Energy_Per_Atom": -1.8377, "Decomposition_Energy_Per_Atom": -0.0603, "Dimensionali... |
images/gnome/8367bf362f.png | 8367bf362f | gnome | Inorganic | Pr3ErMg2Ir3 | # generated using pymatgen
data_Pr3ErMg2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58981800
_cell_length_b 7.60593245
_cell_length_c 4.19542900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.92993971
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Pr3ErMg2Ir3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Pr3ErMg2Ir3
_symmetry_space_group_nam... | 34.63 | [[0, 2, 1], [2, 0, 1], [2, -2, 1]] | 3 | [0, 2, 1] | 0.020453 | contributors_union_within_tolerance | {"Elements": ["Mg", "Pr", "Er", "Ir"], "NSites": 9.0, "Volume": 209.8925, "Density": 9.6142, "Point Group": "mm2", "Space Group": "Amm2", "Space Group Number": 38.0, "Crystal System": "orthorhombic", "Corrected_Energy": -54.1216, "Formation_Energy_Per_Atom": -0.6106, "Decomposition_Energy_Per_Atom": -0.0509, "Dimension... |
images/gnome/83ecb8b34f.png | 83ecb8b34f | gnome | Inorganic | YbNp3(ReB6)2 | # generated using pymatgen
data_YbNp3(ReB6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62368800
_cell_length_b 9.25653675
_cell_length_c 11.32920670
_cell_angle_alpha 89.96078485
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: YbNp3(ReB6)2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_YbNp3(ReB6)2
_symmetry_space_group_n... | 24.56 | [[1, 0, 0]] | 1 | [1, 0, 0] | 0.006482 | contributors_union_within_tolerance | {"Elements": ["B", "Yb", "Re", "Np"], "NSites": 36.0, "Volume": 380.0132, "Density": 12.1144, "Point Group": "2/m", "Space Group": "P2/m", "Space Group Number": 10.0, "Crystal System": "monoclinic", "Corrected_Energy": -308.6021, "Formation_Energy_Per_Atom": -0.4931, "Decomposition_Energy_Per_Atom": -0.0595, "Dimension... |
images/gnome/8441f17010.png | 8441f17010 | gnome | Inorganic | PrTiMnO5 | # generated using pymatgen
data_PrTiMnO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88282000
_cell_length_b 7.68852300
_cell_length_c 8.86376500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: PrTiMnO5
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_PrTiMnO5
_symmetry_space_group_name_H-M ... | 29.52 | [[1, 2, 1]] | 1 | [1, 2, 1] | 0.01044 | contributors_union_within_tolerance | {"Elements": ["O", "Ti", "Mn", "Pr"], "NSites": 32.0, "Volume": 400.9099, "Density": 5.3631, "Point Group": "mmm", "Space Group": "Pbam", "Space Group Number": 55.0, "Crystal System": "orthorhombic", "Corrected_Energy": -288.531, "Formation_Energy_Per_Atom": -3.1943, "Decomposition_Energy_Per_Atom": -0.0083, "Dimension... |
images/gnome/846855a41b.png | 846855a41b | gnome | Inorganic | Li(TmP)2 | # generated using pymatgen
data_Li(TmP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01774800
_cell_length_b 4.01774864
_cell_length_c 13.46568500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001117
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 4-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller–Bravais indices (h k i l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Li(TmP)2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Li(TmP)2
_symmetry_space_group... | 32.55 | [[1, 0, -1, 3]] | 1 | [1, 0, -1, 3] | 0.010602 | contributors_union_within_tolerance | {"Elements": ["Li", "P", "Tm"], "NSites": 10.0, "Volume": 188.2455, "Density": 7.1761, "Point Group": "6/mmm", "Space Group": "P6_3/mmc", "Space Group Number": 194.0, "Crystal System": "hexagonal", "Corrected_Energy": -56.3201, "Formation_Energy_Per_Atom": -1.2946, "Decomposition_Energy_Per_Atom": -0.0121, "Dimensional... |
images/gnome/87f1467bd9.png | 87f1467bd9 | gnome | Inorganic | YbGd2Y(B6Os)2 | # generated using pymatgen
data_YbGd2Y(B6Os)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67123800
_cell_length_b 9.16079691
_cell_length_c 11.53337514
_cell_angle_alpha 89.94900590
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: YbGd2Y(B6Os)2
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_YbGd2Y(B6Os)2
_symmetry_space_group... | 24.24 | [[1, 0, 0]] | 1 | [1, 0, 0] | 0.003428 | contributors_union_within_tolerance | {"Elements": ["B", "Y", "Gd", "Yb", "Os"], "NSites": 36.0, "Volume": 387.8842, "Density": 9.3038, "Point Group": "2/m", "Space Group": "P2/m", "Space Group Number": 10.0, "Crystal System": "monoclinic", "Corrected_Energy": -300.0652, "Formation_Energy_Per_Atom": -0.6259, "Decomposition_Energy_Per_Atom": -0.0596, "Dimen... |
images/gnome/88e8e92d34.png | 88e8e92d34 | gnome | Inorganic | Tm6Al6Cu2Si3Au | # generated using pymatgen
data_Tm6Al6Cu2Si3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85875500
_cell_length_b 6.85875642
_cell_length_c 8.37653800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998831
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | xrd_max_peak_hkl | 4-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller–Bravais indices (h k i l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Tm6Al6Cu2Si3Au
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Tm6Al6Cu2Si3Au
_symmetry... | 33.77 | [[2, -1, -1, 2]] | 1 | [2, -1, -1, 2] | 0.010877 | contributors_union_within_tolerance | {"Elements": ["Al", "Si", "Cu", "Tm", "Au"], "NSites": 18.0, "Volume": 341.2604, "Density": 7.7067, "Point Group": -6, "Space Group": "P-6", "Space Group Number": 174.0, "Crystal System": "hexagonal", "Corrected_Energy": -88.6909, "Formation_Energy_Per_Atom": -0.6452, "Decomposition_Energy_Per_Atom": -0.0312, "Dimensio... |
images/gnome/88fd31ee7e.png | 88fd31ee7e | gnome | Inorganic | Ba2TbClO3 | # generated using pymatgen
data_Ba2TbClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44780500
_cell_length_b 4.44780500
_cell_length_c 15.12676500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: Ba2TbClO3
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_Ba2TbClO3
_symmetry_space_group_name_H-... | 28.37 | [[1, 1, 0]] | 1 | [1, 1, 0] | 0.007838 | contributors_union_within_tolerance | {"Elements": ["O", "Cl", "Ba", "Tb"], "NSites": 14.0, "Volume": 299.2523, "Density": 5.738, "Point Group": "4/mmm", "Space Group": "P4/nmm", "Space Group Number": 129.0, "Crystal System": "tetragonal", "Corrected_Energy": -96.6371, "Formation_Energy_Per_Atom": -3.3077, "Decomposition_Energy_Per_Atom": -0.0325, "Dimensi... |
images/gnome/89c2be6171.png | 89c2be6171 | gnome | Inorganic | KVPSe5 | # generated using pymatgen
data_KVPSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.03436354
_cell_length_b 10.03436384
_cell_length_c 6.95095818
_cell_angle_alpha 82.01718699
_cell_angle_beta 82.01718499
_cell_angle_gamma 42.71229279
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | xrd_max_peak_hkl | 3-index | Role: Expert Crystallographer & XRD Analyst
Task: Identify the Miller indices (h k l) that contribute to the SINGLE HIGHEST peak in the provided XRD pattern image.
Input Context:
1) Chemical Formula: KVPSe5
2) Crystal Structure Data (CIF):
```
# generated using pymatgen
data_KVPSe5
_symmetry_space_group_name_H-M 'P... | 32.71 | [[3, 1, 1]] | 1 | [3, 1, 1] | 0.011688 | contributors_union_within_tolerance | {"Elements": ["P", "K", "V", "Se"], "NSites": 16.0, "Volume": 469.4339, "Density": 3.6492, "Point Group": "2/m", "Space Group": "C2/m", "Space Group Number": 12.0, "Crystal System": "monoclinic", "Corrected_Energy": -80.3445, "Formation_Energy_Per_Atom": -0.8856, "Decomposition_Energy_Per_Atom": -0.0052, "Dimensionalit... |
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