instruction stringclasses 1
value | input stringlengths 172 433 | id stringlengths 7 12 | output stringlengths 43 458 |
|---|---|---|---|
Below is a description of a material. | The chemical formula is: Li3FeF6.
The XRD pattern shows main peaks at: 19.3°(0.76), 20.6°(0.87), 28.4°(0.83), 41.3°(1.0), 44.7°(0.14), 46.6°(0.17), 54.3°(0.49), 58.7°(0.11), 60.3°(0.16), 65.0°(0.27), 68.5°(0.1), 71.0°(0.08), 80.0°(0.05), 89.7°(0.09).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-43772 | 4.97 4.97 9.20
90 90 119
Li 0.667 0.333 0.043
Li 0.667 0.333 0.750
Li 0.333 0.667 0.250
Li 0.333 0.667 0.957
Li 0.333 0.667 0.543
Li 0.667 0.333 0.457
Fe 0.000 0.000 0.000
Fe 0.000 0.000 0.500
F 0.028 0.696 0.111
F 0.972 0.669 0.611
F 0.304 0.331 0.111
F 0.331 0.304 0.611
F 0.304 0.972 0.389
F 0.696 0.028 0.611
F 0.028... |
Below is a description of a material. | The chemical formula is: LiSbO.
The XRD pattern shows main peaks at: 16.8°(1.0), 26.7°(0.54), 27.7°(0.64), 31.7°(0.46), 32.6°(0.4), 33.9°(0.29), 38.9°(0.43), 42.6°(0.45), 43.7°(0.15), 44.3°(0.27), 51.8°(0.08), 52.5°(0.2), 55.1°(0.09), 57.2°(0.07), 59.8°(0.11), 62.8°(0.11), 64.3°(0.08), 65.5°(0.09), 66.9°(0.16), 68.2°(0... | JVASP-135313 | 3.33 6.24 3.22
90 90 57
Li -0.051 -0.100 0.000
Sb -0.053 0.404 0.000
O 0.320 0.031 0.000 |
Below is a description of a material. | The chemical formula is: BaCu2Se2.
The XRD pattern shows main peaks at: 29.3°(1.0), 32.5°(0.41), 33.8°(0.75), 34.2°(0.3), 36.2°(0.06), 40.5°(0.1), 41.2°(0.13), 42.7°(0.35), 46.7°(0.17), 48.9°(0.07), 50.8°(0.16), 53.2°(0.1), 54.7°(0.19), 55.4°(0.12), 55.8°(0.14), 58.7°(0.09), 60.8°(0.08), 70.0°(0.08), 72.5°(0.08).
Gener... | JVASP-154765 | 4.24 9.56 10.91
90 90 90
Ba 0.750 0.259 0.677
Ba 0.250 0.241 0.177
Ba 0.250 0.741 0.323
Ba 0.750 0.759 0.823
Cu 0.750 0.922 0.543
Cu 0.250 0.578 0.043
Cu 0.750 0.422 0.957
Cu 0.250 0.078 0.457
Cu 0.750 0.940 0.115
Cu 0.750 0.440 0.385
Cu 0.250 0.060 0.885
Cu 0.250 0.560 0.615
Se 0.250 0.841 0.039
Se 0.250 0.477 0.830
S... |
Below is a description of a material. | The chemical formula is: K2AgAu.
The XRD pattern shows main peaks at: 11.3°(0.12), 22.2°(0.4), 22.6°(0.19), 31.6°(0.52), 31.9°(1.0), 39.2°(0.15), 45.3°(0.19), 46.2°(0.09), 51.1°(0.06), 56.5°(0.27), 57.0°(0.13), 66.7°(0.05), 75.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-81859 | 13.77 11.90 11.90
27 15 15
K 0.781 -0.021 -0.021
K 0.219 0.021 0.021
Ag 0.000 0.000 0.000
Au 0.500 -0.000 -0.000 |
Below is a description of a material. | The chemical formula is: SBrN.
The XRD pattern shows main peaks at: 10.7°(0.55), 21.4°(0.8), 30.0°(1.0), 31.9°(0.21), 32.4°(0.21), 37.1°(0.72), 42.9°(0.37), 44.7°(0.35), 48.4°(0.33), 54.7°(0.17), 55.4°(0.08), 62.3°(0.1), 64.2°(0.18), 66.6°(0.12), 70.6°(0.16), 71.9°(0.08), 72.5°(0.14), 74.8°(0.17), 79.8°(0.12), 88.1°(0.... | JVASP-138326 | 2.98 2.98 8.29
90 90 90
S 0.000 0.000 0.779
Br 0.000 0.000 0.374
N 0.000 0.000 -0.042 |
Below is a description of a material. | The chemical formula is: RbO.
The XRD pattern shows main peaks at: 24.5°(0.43), 27.5°(0.82), 32.7°(1.0), 35.0°(0.75), 41.3°(0.57), 43.3°(0.25), 46.8°(0.19), 50.4°(0.13), 55.2°(0.38), 56.8°(0.36), 58.3°(0.14), 59.7°(0.15), 65.6°(0.13), 68.4°(0.08), 70.0°(0.06), 72.7°(0.1), 76.6°(0.14), 77.8°(0.18), 84.5°(0.1), 88.4°(0.0... | JVASP-103016 | 5.48 5.48 4.18
90 90 138
Rb 0.630 0.370 0.250
Rb 0.370 0.630 0.750
O 0.920 0.080 0.250
O 0.080 0.920 0.750 |
Below is a description of a material. | The chemical formula is: PbSe.
The XRD pattern shows main peaks at: 24.9°(0.38), 28.8°(1.0), 41.2°(0.77), 51.1°(0.3), 59.7°(0.13), 67.7°(0.38), 75.2°(0.29).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-21 | 4.38 4.38 4.38
60 60 60
Pb 0.000 0.000 0.000
Se 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: LaNiSb2.
The XRD pattern shows main peaks at: 26.8°(0.23), 29.8°(0.19), 33.6°(1.0), 36.0°(0.06), 40.5°(0.42), 46.4°(0.08), 49.3°(0.11), 50.1°(0.11), 53.6°(0.16), 55.3°(0.07), 58.6°(0.13), 66.3°(0.1), 69.3°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-91542 | 4.45 4.45 9.98
90 90 90
La 0.750 0.750 0.741
La 0.250 0.250 0.259
Ni 0.250 0.750 0.500
Ni 0.750 0.250 0.500
Sb 0.250 0.750 0.000
Sb 0.750 0.250 0.000
Sb 0.750 0.750 0.370
Sb 0.250 0.250 0.630 |
Below is a description of a material. | The chemical formula is: HfCdRh2.
The XRD pattern shows main peaks at: 39.6°(1.0), 57.2°(0.17), 71.8°(0.35), 85.2°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41369 | 4.55 4.55 4.55
59 60 59
Hf 0.750 0.750 0.750
Cd 0.250 0.250 0.250
Rh -0.000 1.000 0.000
Rh 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: LiYIr.
The XRD pattern shows main peaks at: 10.9°(1.0), 21.9°(0.14), 31.4°(0.47), 33.3°(0.36), 38.6°(0.13), 45.0°(0.17), 46.3°(0.39), 50.6°(0.06), 55.6°(0.1), 57.0°(0.17), 65.3°(0.07), 74.4°(0.08), 75.4°(0.12), 83.9°(0.12).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-115154 | 2.85 2.85 8.11
90 90 90
Li 0.000 0.000 -0.080
Y 0.000 0.000 0.534
Ir 0.000 0.000 0.219 |
Below is a description of a material. | The chemical formula is: Zr3Ti.
The XRD pattern shows main peaks at: 22.5°(0.06), 35.2°(1.0), 41.0°(0.35), 59.2°(0.25), 70.9°(0.24), 74.5°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-187335 | 4.40 4.40 5.41
114 114 90
Zr 0.750 0.250 0.500
Zr 0.250 0.750 0.500
Zr 0.500 0.500 0.000
Ti -0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Cr3Fe2O8.
The XRD pattern shows main peaks at: 18.6°(1.0), 19.5°(0.27), 21.8°(0.49), 30.5°(0.16), 35.9°(0.44), 36.4°(0.95), 37.3°(0.51), 37.8°(0.25), 44.4°(0.95), 58.1°(0.19), 58.7°(0.37), 59.7°(0.15), 63.4°(0.54), 65.8°(0.43).
Generate atomic structure description with lattice lengths, angles,... | JVASP-146603 | 5.87 5.87 5.68
58 58 60
Cr 0.623 0.139 0.615
Cr 0.139 0.623 0.615
Cr 0.623 0.623 0.615
Fe 0.008 0.008 0.975
Fe 0.615 0.615 0.155
O 0.847 0.382 0.389
O 0.382 0.382 0.389
O 0.382 0.847 0.389
O 0.388 0.388 0.836
O 0.867 0.867 0.399
O 0.857 0.412 0.874
O 0.412 0.857 0.874
O 0.857 0.857 0.874 |
Below is a description of a material. | The chemical formula is: HfAs3.
The XRD pattern shows main peaks at: 18.2°(0.07), 24.2°(0.15), 35.7°(0.05), 36.9°(1.0), 45.7°(0.24), 52.3°(0.05), 60.1°(0.21), 66.5°(0.2), 78.7°(0.28).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-178912 | 3.97 3.97 5.62
110 110 90
Hf -0.000 0.000 -0.000
As 0.250 0.750 0.500
As 0.750 0.250 0.500
As 0.500 0.500 -0.000 |
Below is a description of a material. | The chemical formula is: RbMn2As2.
The XRD pattern shows main peaks at: 12.2°(0.26), 29.7°(1.0), 32.9°(0.12), 35.2°(0.27), 38.9°(0.05), 41.5°(0.16), 47.2°(0.31), 50.5°(0.49), 56.7°(0.33), 62.6°(0.08), 68.9°(0.1), 71.5°(0.08), 76.8°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-180234 | 7.74 7.74 7.74
151 151 41
Rb 0.000 0.000 -0.000
Mn 0.750 0.250 0.500
Mn 0.250 0.750 0.500
As 0.348 0.348 -0.000
As 0.652 0.652 0.000 |
Below is a description of a material. | The chemical formula is: NdErZn2.
The XRD pattern shows main peaks at: 24.8°(0.15), 35.3°(1.0), 43.6°(0.05), 50.8°(0.17), 57.3°(0.07), 63.3°(0.33), 74.6°(0.1), 85.3°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38168 | 5.09 5.09 5.09
60 60 60
Nd 0.750 0.750 0.750
Er 0.250 0.250 0.250
Zn 0.000 0.000 0.000
Zn 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ga2O3.
The XRD pattern shows main peaks at: 29.7°(0.47), 30.1°(0.57), 31.4°(0.96), 33.1°(0.26), 34.8°(1.0), 36.9°(0.35), 37.9°(0.59), 42.3°(0.1), 45.3°(0.17), 48.0°(0.21), 56.9°(0.28), 59.2°(0.26), 59.7°(0.14), 60.1°(0.23), 61.8°(0.15), 63.4°(0.18), 63.8°(0.69), 68.7°(0.1), 69.4°(0.11), 72.7°(0... | JVASP-9176 | 3.08 5.87 6.38
103 103 90
Ga 0.659 0.314 0.318
Ga 0.341 0.686 0.682
Ga 0.091 0.795 0.181
Ga 0.909 0.205 0.819
O 0.496 0.256 0.993
O 0.504 0.744 0.007
O 0.173 0.563 0.347
O 0.827 0.437 0.653
O 0.835 0.891 0.670
O 0.165 0.109 0.330 |
Below is a description of a material. | The chemical formula is: BaZnO.
The XRD pattern shows main peaks at: 19.1°(1.0), 20.7°(0.49), 28.3°(0.46), 36.2°(0.56), 38.7°(0.16), 41.3°(0.78), 44.3°(0.14), 46.6°(0.12), 54.1°(0.34), 65.2°(0.1), 68.6°(0.17), 71.8°(0.15), 78.5°(0.11), 80.1°(0.1), 89.6°(0.08).
Generate atomic structure description with lattice lengths,... | JVASP-117615 | 4.96 4.96 4.65
90 90 120
Ba 0.000 0.000 0.000
Zn 0.667 0.333 0.000
O 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: NbW3S8.
The XRD pattern shows main peaks at: 7.1°(0.07), 14.3°(1.0), 28.8°(0.06), 31.9°(0.23), 32.7°(0.3), 35.1°(0.17), 38.8°(0.66), 49.1°(0.31), 56.9°(0.15), 59.0°(0.13), 71.0°(0.11), 78.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-112353 | 3.24 5.61 12.38
90 90 90
Nb 0.500 0.829 0.500
W 0.000 0.337 0.500
W 0.000 0.667 0.000
W 0.500 0.167 0.000
S 0.500 0.833 0.874
S 0.000 0.333 0.874
S 0.000 0.661 0.629
S 0.500 0.172 0.626
S 0.000 0.661 0.371
S 0.500 0.172 0.374
S 0.500 0.833 0.126
S 0.000 0.333 0.126 |
Below is a description of a material. | The chemical formula is: LaCN2Cl.
The XRD pattern shows main peaks at: 16.8°(0.24), 18.7°(0.77), 22.4°(0.49), 23.9°(0.5), 25.2°(1.0), 27.9°(0.57), 31.7°(0.67), 34.0°(0.43), 34.9°(0.93), 37.1°(0.35), 39.2°(0.41), 40.9°(0.52), 42.9°(0.28), 44.4°(0.2), 45.1°(0.33), 49.0°(0.17), 51.0°(0.19), 57.6°(0.19), 59.8°(0.16), 71.3°... | JVASP-86639 | 4.02 5.36 7.57
100 90 90
La 0.750 0.176 0.737
La 0.250 0.824 0.263
C 0.750 0.348 0.359
C 0.250 0.652 0.641
N 0.250 0.431 0.659
N 0.250 0.876 0.619
N 0.750 0.124 0.381
N 0.750 0.569 0.341
Cl 0.750 0.744 0.956
Cl 0.250 0.256 0.044 |
Below is a description of a material. | The chemical formula is: GeAu3.
The XRD pattern shows main peaks at: 25.1°(0.11), 35.6°(0.22), 36.0°(0.3), 40.0°(1.0), 51.5°(0.16), 63.9°(0.17), 67.4°(0.22), 75.5°(0.2), 78.1°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-99789 | 5.83 5.83 4.99
90 90 120
Ge 0.333 0.667 0.750
Ge 0.667 0.333 0.250
Au 0.167 0.333 0.250
Au 0.667 0.833 0.250
Au 0.167 0.833 0.250
Au 0.833 0.667 0.750
Au 0.333 0.167 0.750
Au 0.833 0.167 0.750 |
Below is a description of a material. | The chemical formula is: Ca3Au.
The XRD pattern shows main peaks at: 16.0°(0.16), 17.4°(0.8), 18.3°(0.69), 19.7°(1.0), 24.6°(0.5), 25.3°(0.33), 30.3°(0.46), 32.3°(0.61), 32.8°(0.64), 34.4°(0.25), 36.1°(0.47), 36.4°(0.49), 37.1°(0.44), 38.2°(0.36), 41.2°(0.23), 45.3°(0.17), 46.1°(0.24), 46.7°(0.22), 50.5°(0.24), 61.1°(0... | JVASP-61492 | 6.74 7.81 9.70
90 90 90
Ca 0.863 0.033 0.750
Ca 0.363 0.467 0.250
Ca 0.137 0.967 0.250
Ca 0.637 0.533 0.750
Ca 0.338 0.175 0.938
Ca 0.838 0.325 0.062
Ca 0.662 0.825 0.438
Ca 0.162 0.675 0.562
Ca 0.662 0.825 0.062
Ca 0.162 0.675 0.938
Ca 0.338 0.175 0.562
Ca 0.838 0.325 0.438
Au 0.048 0.378 0.750
Au 0.548 0.122 0.250
Au... |
Below is a description of a material. | The chemical formula is: Sr2DyCu3Pb2O8.
The XRD pattern shows main peaks at: 11.1°(0.11), 16.7°(0.05), 24.0°(0.28), 28.1°(0.1), 32.5°(1.0), 33.2°(0.68), 44.0°(0.22), 47.6°(0.3), 54.0°(0.07), 56.2°(0.07), 58.9°(0.36), 69.6°(0.09), 79.4°(0.1), 86.2°(0.06).
Generate atomic structure description with lattice lengths, angle... | JVASP-153435 | 3.82 3.82 15.90
90 90 90
Sr 0.000 0.000 0.220
Sr 0.000 0.000 0.780
Dy 0.000 0.000 0.000
Cu 0.000 0.000 0.500
Cu 0.500 0.500 0.103
Cu 0.500 0.500 0.897
Pb 0.500 0.500 0.387
Pb 0.500 0.500 0.613
O 0.500 0.500 0.250
O 0.500 0.500 0.750
O 0.000 0.000 0.383
O 0.000 0.000 0.617
O -0.000 0.500 0.091
O 0.500 -0.000 0.909
O -0.... |
Below is a description of a material. | The chemical formula is: SbClO.
The XRD pattern shows main peaks at: 10.4°(0.34), 21.0°(1.0), 23.5°(0.25), 29.8°(0.63), 31.7°(0.16), 36.8°(0.22), 38.3°(0.1), 42.7°(0.15), 44.1°(0.12), 48.1°(0.36), 49.3°(0.07), 53.0°(0.25), 58.7°(0.08), 62.0°(0.09), 66.2°(0.16), 70.3°(0.08), 71.3°(0.05), 74.3°(0.06), 82.1°(0.06), 85.9°(... | JVASP-136412 | 4.23 4.23 8.47
90 90 90
Sb 0.000 0.000 0.738
Cl 0.000 0.000 0.214
O 0.000 0.000 0.022 |
Below is a description of a material. | The chemical formula is: AlV6Sb.
The XRD pattern shows main peaks at: 18.2°(0.32), 25.9°(0.08), 31.8°(0.22), 36.9°(0.49), 41.4°(0.92), 45.6°(1.0), 56.7°(0.1), 69.6°(0.22), 72.6°(0.48), 78.5°(0.13), 81.5°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-111107 | 4.87 4.87 4.87
90 90 90
Al 0.500 0.500 0.500
V 0.000 0.500 0.736
V 0.500 0.264 0.000
V 0.736 0.000 0.500
V 0.000 0.500 0.264
V 0.500 0.736 0.000
V 0.264 0.000 0.500
Sb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BeReCl4.
The XRD pattern shows main peaks at: 18.7°(0.56), 21.7°(0.54), 30.9°(0.49), 36.3°(1.0), 38.0°(0.28), 48.4°(0.18), 49.7°(0.24), 54.9°(0.21), 58.5°(0.36), 64.3°(0.18), 67.6°(0.14), 68.7°(0.12), 73.0°(0.09), 76.1°(0.11), 77.2°(0.1), 84.4°(0.08), 85.4°(0.05), 89.5°(0.11).
Generate atomic s... | JVASP-75019 | 5.80 5.80 5.80
60 60 60
Be 0.000 0.000 0.000
Re 0.250 0.250 0.250
Cl 0.127 0.624 0.624
Cl 0.624 0.624 0.624
Cl 0.624 0.127 0.624
Cl 0.624 0.624 0.127 |
Below is a description of a material. | The chemical formula is: BeI3.
The XRD pattern shows main peaks at: 23.5°(0.52), 24.3°(0.46), 29.9°(1.0), 34.1°(0.39), 45.5°(0.35), 46.4°(0.33), 48.1°(0.07), 50.1°(0.07), 54.6°(0.09), 56.1°(0.1), 56.5°(0.08), 58.4°(0.16), 62.0°(0.13), 68.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coord... | JVASP-124456 | 4.20 4.20 11.13
94 94 128
Be 0.076 0.076 0.151
I 0.307 0.307 0.614
I 0.643 0.643 0.286
I 0.975 0.975 0.949 |
Below is a description of a material. | The chemical formula is: CaSn.
The XRD pattern shows main peaks at: 14.1°(0.45), 27.0°(1.0), 28.3°(0.44), 30.5°(0.32), 38.5°(0.4), 39.5°(0.74), 41.2°(0.16), 48.5°(0.41), 51.6°(0.08), 55.6°(0.14), 57.7°(0.06), 58.6°(0.06), 62.9°(0.18), 63.6°(0.18), 64.8°(0.09), 65.7°(0.15), 70.3°(0.24), 72.3°(0.12), 85.1°(0.08), 89.4°(0... | JVASP-138495 | 3.31 3.31 6.30
90 90 90
Ca 0.000 0.000 -0.113
Sn 0.000 0.000 0.387 |
Below is a description of a material. | The chemical formula is: LiErSn2.
The XRD pattern shows main peaks at: 22.1°(0.08), 24.7°(0.14), 28.3°(0.14), 31.2°(0.13), 32.0°(1.0), 34.9°(0.19), 40.6°(0.17), 41.2°(0.16), 43.3°(0.08), 48.0°(0.11), 50.2°(0.06), 52.1°(0.07), 55.1°(0.1), 59.2°(0.1), 61.4°(0.07), 64.6°(0.07), 66.9°(0.05), 68.5°(0.12), 69.4°(0.11).
Gener... | JVASP-90678 | 4.38 4.44 9.72
90 103 90
Li 0.675 0.750 0.349
Li 0.325 0.250 0.651
Er 0.891 0.750 0.783
Er 0.109 0.250 0.217
Sn 0.546 0.750 0.092
Sn 0.454 0.250 0.908
Sn 0.251 0.750 0.502
Sn 0.749 0.250 0.498 |
Below is a description of a material. | The chemical formula is: TaTe4.
The XRD pattern shows main peaks at: 13.4°(0.71), 25.9°(0.17), 29.2°(0.08), 32.3°(0.37), 32.9°(1.0), 37.7°(0.37), 38.4°(0.07), 40.2°(0.24), 43.2°(0.3), 49.6°(0.08), 50.3°(0.3), 53.3°(0.09), 59.0°(0.11), 62.2°(0.13), 62.7°(0.06), 65.6°(0.17), 70.9°(0.14), 76.3°(0.09), 77.1°(0.12), 79.0°(0... | JVASP-34756 | 6.63 6.63 6.88
90 90 90
Ta 0.000 0.000 0.750
Ta 0.000 0.000 0.250
Te 0.324 0.143 0.500
Te 0.676 0.857 0.500
Te 0.143 0.324 0.000
Te 0.676 0.143 0.000
Te 0.324 0.857 0.000
Te 0.857 0.676 0.000
Te 0.857 0.324 0.500
Te 0.143 0.676 0.500 |
Below is a description of a material. | The chemical formula is: SrSb5.
The XRD pattern shows main peaks at: 7.6°(0.07), 28.0°(1.0), 38.9°(0.34), 41.1°(0.37), 50.5°(0.17), 57.8°(0.11), 67.0°(0.16), 73.4°(0.11), 74.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-124701 | 4.39 4.39 11.69
90 90 120
Sr 0.000 0.000 0.250
Sb 0.667 0.333 0.059
Sb 0.667 0.333 0.590
Sb 0.333 0.667 0.441
Sb 0.333 0.667 0.910
Sb 0.000 0.000 0.750 |
Below is a description of a material. | The chemical formula is: ErCoGe.
The XRD pattern shows main peaks at: 24.6°(0.24), 26.2°(0.08), 35.6°(0.56), 36.2°(1.0), 40.3°(0.18), 41.8°(0.19), 43.0°(0.34), 43.8°(0.33), 56.1°(0.07), 57.7°(0.18), 60.4°(0.14), 61.5°(0.12), 67.2°(0.08), 71.0°(0.2), 73.2°(0.06), 74.4°(0.12), 76.9°(0.06), 78.6°(0.08), 79.4°(0.06), 83.2°... | JVASP-152384 | 4.21 6.81 7.11
90 90 90
Er 0.250 0.011 0.802
Er 0.750 0.489 0.302
Er 0.750 0.989 0.198
Er 0.250 0.511 0.698
Co 0.250 0.843 0.432
Co 0.750 0.657 0.932
Co 0.750 0.157 0.568
Co 0.250 0.343 0.068
Ge 0.250 0.203 0.399
Ge 0.750 0.297 0.899
Ge 0.750 0.797 0.601
Ge 0.250 0.703 0.101 |
Below is a description of a material. | The chemical formula is: HoH3.
The XRD pattern shows main peaks at: 29.4°(0.58), 30.3°(1.0), 34.9°(0.8), 49.4°(0.19), 50.9°(0.21), 58.6°(0.17), 59.7°(0.26), 61.0°(0.07), 62.9°(0.14), 63.5°(0.07), 82.9°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-125400 | 3.67 3.61 3.58
59 61 90
Ho 0.066 -0.146 0.293
H 0.695 0.399 0.201
H 0.370 0.623 0.753
H -0.131 0.123 -0.247 |
Below is a description of a material. | The chemical formula is: MgBe2Rh.
The XRD pattern shows main peaks at: 22.6°(0.93), 29.2°(0.55), 32.2°(0.85), 37.2°(0.46), 44.0°(1.0), 46.2°(0.44), 52.0°(0.19), 55.6°(0.35), 60.8°(0.24), 65.5°(0.1), 67.4°(0.14), 70.2°(0.15), 75.1°(0.14), 76.7°(0.13), 79.4°(0.18), 84.1°(0.29).
Generate atomic structure description with ... | JVASP-71032 | 3.93 3.93 3.06
90 90 90
Mg 0.500 0.500 0.500
Be 0.500 0.000 0.000
Be 0.000 0.500 0.000
Rh 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: P2O5.
The XRD pattern shows main peaks at: 20.9°(1.0), 21.6°(0.06), 26.0°(0.14), 30.8°(0.51), 34.0°(0.24), 37.5°(0.09), 41.0°(0.11), 46.6°(0.11), 61.8°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-20766 | 4.86 4.86 8.62
99 99 115
P 0.738 0.404 0.351
P 0.053 0.387 0.649
P 0.154 0.988 0.851
P 0.137 0.303 0.149
O 0.915 0.745 0.391
O 0.355 0.525 0.609
O 0.495 0.165 0.891
O 0.275 0.605 0.109
O -0.003 -0.003 -0.000
O 0.747 0.247 0.500
O 0.846 0.215 0.225
O 0.990 0.621 0.775
O 0.965 0.096 0.725
O 0.371 0.240 0.275 |
Below is a description of a material. | The chemical formula is: LaSe2.
The XRD pattern shows main peaks at: 16.3°(0.31), 22.9°(0.2), 26.4°(1.0), 31.8°(0.39), 34.4°(0.1), 37.6°(0.27), 39.6°(0.27), 40.3°(0.31), 40.6°(0.21), 43.2°(0.27), 47.1°(0.06), 49.3°(0.12), 52.5°(0.19), 54.3°(0.06), 59.2°(0.06), 63.4°(0.08), 65.5°(0.16), 71.0°(0.07), 71.8°(0.07), 74.9°(0... | JVASP-123676 | 4.62 4.44 5.68
90 104 118
La 0.000 0.333 0.167
Se 0.750 0.708 0.434
Se 0.250 -0.042 0.899 |
Below is a description of a material. | The chemical formula is: PrIn2Ir2.
The XRD pattern shows main peaks at: 21.8°(0.28), 29.1°(0.23), 30.7°(0.43), 32.9°(1.0), 41.7°(0.68), 42.5°(0.4), 43.6°(0.57), 46.1°(0.06), 47.5°(0.08), 52.6°(0.19), 60.4°(0.22), 61.9°(0.4), 62.9°(0.06), 63.9°(0.08), 70.6°(0.2), 76.6°(0.12), 77.4°(0.1), 78.3°(0.12), 84.2°(0.05).
Genera... | JVASP-156136 | 6.66 6.66 6.66
142 142 54
Pr 0.000 0.000 0.000
In 0.750 0.250 0.500
In 0.250 0.750 0.500
Ir 0.396 0.396 0.000
Ir 0.604 0.604 0.000 |
Below is a description of a material. | The chemical formula is: La2CeS4.
The XRD pattern shows main peaks at: 25.1°(1.0), 32.6°(0.92), 38.7°(0.57), 46.7°(0.41).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-117211 | 7.53 7.53 7.53
109 109 109
La 0.000 0.875 0.625
La 0.250 0.375 0.375
La 0.125 0.750 0.125
La 0.625 -0.000 0.875
Ce 0.500 0.500 -0.000
Ce 0.750 0.250 0.500
S 0.026 0.276 0.899
S 0.378 0.127 0.101
S 0.224 0.623 0.751
S 0.872 0.474 0.249
S 0.377 0.128 0.601
S 0.526 0.776 0.399
S 0.724 0.622 0.749
S 0.873 0.974 0.251 |
Below is a description of a material. | The chemical formula is: Li6CuF8.
The XRD pattern shows main peaks at: 17.7°(0.19), 18.9°(1.0), 20.8°(0.35), 21.9°(0.53), 29.6°(0.19), 31.2°(0.33), 31.7°(0.17), 34.0°(0.31), 35.4°(0.49), 36.1°(0.12), 36.8°(0.12), 38.2°(0.12), 42.4°(0.54), 44.6°(0.91), 47.1°(0.21), 48.7°(0.14), 61.4°(0.26), 63.5°(0.12), 65.0°(0.37), 66.... | JVASP-52269 | 5.75 5.65 5.88
90 117 60
Li 0.311 0.845 0.467
Li 0.000 0.500 0.000
Li 0.000 1.000 -0.000
Li 0.500 0.500 0.000
Li 0.689 0.155 0.533
Li 0.500 -0.000 0.000
Cu 0.000 0.500 0.500
F -0.001 0.747 0.265
F 0.559 0.721 0.818
F 0.448 0.776 0.224
F -0.001 0.254 0.265
F 0.001 0.746 0.735
F 0.552 0.224 0.776
F 0.441 0.279 0.182
F 0.... |
Below is a description of a material. | The chemical formula is: Na5Co2S5.
The XRD pattern shows main peaks at: 13.5°(1.0), 19.1°(0.65), 27.1°(0.41), 30.4°(0.08), 32.7°(0.1), 33.2°(0.66), 35.5°(0.25), 38.1°(0.07), 38.7°(0.37), 41.2°(0.08), 43.0°(0.27), 43.5°(0.1), 45.3°(0.59), 53.6°(0.42), 59.7°(0.17), 71.9°(0.11), 73.4°(0.08).
Generate atomic structure desc... | JVASP-13014 | 5.48 7.12 7.12
81 67 67
Na 0.164 -0.000 0.393
Na 0.557 -0.000 0.607
Na 0.557 0.607 -0.000
Na 0.164 0.393 -0.000
Na 0.935 0.000 0.000
Co 0.728 0.500 0.500
Co 0.228 0.500 0.500
S 0.293 0.684 0.684
S 0.661 0.316 0.316
S 0.977 0.684 0.316
S 0.450 -0.000 -0.000
S 0.977 0.316 0.684 |
Below is a description of a material. | The chemical formula is: LaCo5H4.
The XRD pattern shows main peaks at: 21.8°(0.07), 29.3°(0.37), 29.8°(0.44), 33.5°(0.18), 34.7°(0.25), 39.4°(0.6), 40.3°(0.55), 40.8°(0.12), 41.4°(1.0), 44.4°(0.43), 46.7°(0.1), 57.5°(0.14), 59.5°(0.23), 60.8°(0.35), 65.3°(0.24), 70.5°(0.1), 73.3°(0.12), 78.3°(0.1), 79.6°(0.12), 87.2°(0... | JVASP-151384 | 5.17 5.17 4.08
90 90 117
La 0.000 0.000 0.008
Co 0.500 0.500 0.490
Co 0.500 -0.000 0.496
Co -0.000 0.500 0.496
Co 0.364 0.636 -0.016
Co 0.636 0.364 -0.016
H 0.500 -0.000 0.074
H -0.000 0.500 0.074
H 0.145 0.855 0.512
H 0.855 0.145 0.512 |
Below is a description of a material. | The chemical formula is: KGaTe2.
The XRD pattern shows main peaks at: 14.8°(0.41), 22.4°(0.06), 25.1°(1.0), 27.0°(0.34), 31.9°(0.28), 41.0°(0.22), 42.2°(0.26), 45.8°(0.35).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90441 | 7.93 7.93 7.24
123 123 90
K 0.250 0.750 0.500
K 0.000 0.000 0.000
Ga 0.750 0.250 0.500
Ga 0.500 0.500 -0.000
Te 0.457 0.375 0.250
Te 0.125 0.543 0.750
Te 0.625 0.207 0.750
Te 0.793 0.875 0.250 |
Below is a description of a material. | The chemical formula is: Ca3NiN3.
The XRD pattern shows main peaks at: 14.4°(0.51), 23.0°(0.42), 29.0°(0.25), 31.0°(0.43), 34.3°(1.0), 36.2°(0.72), 38.7°(0.45), 43.0°(0.2), 44.2°(0.42), 47.0°(0.12), 54.0°(0.3), 58.4°(0.33), 63.9°(0.14), 66.5°(0.12), 69.2°(0.16), 76.8°(0.06), 80.5°(0.12).
Generate atomic structure descr... | JVASP-146508 | 7.10 7.10 4.97
90 90 120
Ca 0.918 0.639 0.250
Ca 0.721 0.082 0.250
Ca 0.361 0.279 0.250
Ca 0.082 0.361 0.750
Ca 0.279 0.918 0.750
Ca 0.639 0.721 0.750
Ni 0.667 0.333 0.750
Ni 0.333 0.667 0.250
N 0.904 0.602 0.750
N 0.698 0.096 0.750
N 0.398 0.302 0.750
N 0.096 0.398 0.250
N 0.302 0.904 0.250
N 0.602 0.698 0.250 |
Below is a description of a material. | The chemical formula is: MoPO5.
The XRD pattern shows main peaks at: 18.4°(0.75), 24.7°(0.44), 27.3°(1.0), 34.6°(0.06), 37.6°(0.09), 39.3°(0.12), 40.0°(0.24), 43.8°(0.18), 45.1°(0.15), 49.8°(0.11), 50.6°(0.06), 53.4°(0.05), 56.3°(0.14), 56.9°(0.09), 57.4°(0.13), 58.8°(0.15), 64.1°(0.08), 65.6°(0.05), 73.3°(0.08), 79.6°... | JVASP-152845 | 5.19 5.19 7.41
68 68 88
Mo 0.775 0.275 0.477
Mo 0.275 0.775 -0.023
P 0.411 0.138 0.227
P 0.138 0.411 0.727
O 0.588 0.962 0.727
O 0.962 0.588 0.227
O 0.120 0.091 0.405
O 0.091 0.120 0.905
O 0.436 0.914 0.135
O 0.914 0.436 0.635
O 0.636 0.113 0.319
O 0.113 0.636 0.819
O 0.459 0.430 0.049
O 0.430 0.459 0.549 |
Below is a description of a material. | The chemical formula is: CuO2.
The XRD pattern shows main peaks at: 20.3°(1.0), 29.4°(0.94), 36.0°(0.47), 36.4°(0.39), 47.1°(0.76), 51.5°(0.05), 56.9°(0.12), 61.1°(0.08), 64.4°(0.24), 65.0°(0.33), 65.9°(0.07), 69.7°(0.06), 71.8°(0.06), 73.8°(0.09), 80.0°(0.12).
Generate atomic structure description with lattice lengths... | JVASP-78687 | 2.84 3.35 4.60
82 72 64
Cu 0.750 0.500 0.500
O 0.120 0.500 0.759
O 0.380 0.500 0.241 |
Below is a description of a material. | The chemical formula is: FePd2Pt.
The XRD pattern shows main peaks at: 24.9°(0.1), 28.8°(0.11), 41.2°(1.0), 48.7°(0.06), 59.6°(0.17), 75.0°(0.34), 89.4°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-160005 | 4.39 4.39 4.39
60 60 60
Fe 0.250 0.250 0.250
Pd 0.000 0.000 0.000
Pd 0.750 0.750 0.750
Pt 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: MgTi3.
The XRD pattern shows main peaks at: 25.7°(0.06), 35.2°(0.26), 38.0°(0.25), 40.2°(1.0), 52.8°(0.14), 63.1°(0.14), 70.2°(0.16), 76.2°(0.16), 77.5°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38925 | 5.89 5.89 4.73
90 90 120
Mg 0.333 0.667 0.750
Mg 0.667 0.333 0.250
Ti 0.835 0.670 0.750
Ti 0.835 0.165 0.750
Ti 0.330 0.165 0.750
Ti 0.670 0.835 0.250
Ti 0.165 0.835 0.250
Ti 0.165 0.330 0.250 |
Below is a description of a material. | The chemical formula is: BaMgO3.
The XRD pattern shows main peaks at: 21.6°(0.47), 30.8°(1.0), 37.9°(0.47), 44.1°(0.39), 49.6°(0.23), 54.7°(0.42), 64.1°(0.24), 68.5°(0.12), 72.8°(0.18), 77.0°(0.14), 81.1°(0.07), 85.1°(0.06), 89.2°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-180291 | 4.11 4.11 4.11
90 90 90
Ba 0.000 0.000 0.000
Mg 0.500 0.500 0.500
O 0.500 0.500 0.000
O 0.500 0.000 0.500
O 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Pt2W.
The XRD pattern shows main peaks at: 39.4°(1.0), 45.6°(0.18), 46.0°(0.35), 66.8°(0.23), 80.1°(0.14), 80.7°(0.22), 84.9°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-78299 | 2.79 3.98 4.84
65 73 90
Pt 0.337 0.337 0.326
Pt 0.663 0.663 0.674
W 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ar3Ru.
The XRD pattern shows main peaks at: 16.7°(0.26), 23.7°(0.23), 29.1°(1.0), 33.8°(0.55), 37.9°(0.14), 41.7°(0.11), 48.5°(0.35), 51.7°(0.08), 54.7°(0.05), 57.6°(0.41), 60.4°(0.11), 65.9°(0.06), 78.6°(0.16), 81.0°(0.13).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-125063 | 5.31 5.31 5.31
90 90 90
Ar 0.000 0.500 0.500
Ar 0.500 0.000 0.500
Ar 0.500 0.500 0.000
Ru 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: CaSiO3.
The XRD pattern shows main peaks at: 35.3°(1.0), 43.5°(0.46), 50.7°(0.83), 63.3°(0.39), 74.5°(0.39), 85.2°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-19112 | 6.24 6.24 6.24
109 109 109
Ca 0.000 0.000 0.000
Ca 0.500 0.500 0.000
Ca 0.500 0.000 0.500
Ca -0.000 0.500 0.500
Si 0.500 0.500 0.500
Si -0.000 0.500 0.000
Si 0.000 0.000 0.500
Si 0.500 0.000 0.000
O 0.759 0.742 0.500
O 0.258 0.017 0.759
O 0.500 0.759 0.742
O 0.742 0.983 0.241
O 0.759 0.258 0.017
O 0.742 0.500 0.759
O 0... |
Below is a description of a material. | The chemical formula is: MoSeS.
The XRD pattern shows main peaks at: 6.8°(0.26), 13.7°(0.74), 20.6°(0.05), 31.7°(0.42), 34.7°(0.12), 38.1°(1.0), 47.7°(0.41), 56.5°(0.27), 70.2°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28420 | 3.26 3.26 12.95
89 90 120
Mo 0.334 0.667 0.051
Mo 0.666 0.333 0.551
Se 0.333 0.666 0.682
Se 0.333 0.666 0.420
S 0.667 0.334 -0.068
S 0.667 0.334 0.170 |
Below is a description of a material. | The chemical formula is: SmCo4Cu.
The XRD pattern shows main peaks at: 22.4°(0.07), 30.7°(0.45), 36.3°(0.32), 42.2°(0.33), 43.1°(1.0), 45.8°(0.23), 48.3°(0.06), 59.8°(0.15), 61.9°(0.13), 64.0°(0.18), 65.4°(0.05), 70.0°(0.2), 77.1°(0.14), 82.8°(0.14), 83.4°(0.06).
Generate atomic structure description with lattice lengt... | JVASP-106745 | 4.95 4.95 3.97
90 90 120
Sm 0.667 0.333 0.000
Co 0.333 0.667 0.000
Co 0.664 0.832 0.500
Co 0.168 0.832 0.500
Co 0.168 0.336 0.500
Cu 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Mn3O2F4.
The XRD pattern shows main peaks at: 26.2°(1.0), 27.5°(0.85), 34.2°(0.54), 38.7°(0.11), 39.1°(0.1), 39.6°(0.1), 40.0°(0.08), 42.2°(0.06), 51.2°(0.16), 51.8°(0.27), 52.6°(0.14), 53.3°(0.23), 53.9°(0.18), 56.7°(0.15), 58.4°(0.19), 64.8°(0.06), 65.4°(0.12), 66.1°(0.14), 66.8°(0.22).
Gener... | JVASP-48425 | 4.71 5.66 7.87
87 87 88
Mn 0.492 0.499 0.008
Mn 0.565 0.825 0.658
Mn 0.490 0.169 0.336
Mn 0.964 0.332 0.679
Mn 0.013 0.671 0.336
Mn 0.987 0.991 0.981
O 0.308 0.462 0.233
O 0.699 0.882 0.429
O 0.806 0.041 0.766
O 0.693 0.530 0.783
F 0.196 0.962 0.212
F 0.798 0.380 0.432
F 0.801 0.688 0.100
F 0.701 0.185 0.104
F 0.279 0.... |
Below is a description of a material. | The chemical formula is: Co5BiO12.
The XRD pattern shows main peaks at: 10.4°(0.26), 20.5°(0.1), 20.9°(1.0), 22.8°(0.08), 24.6°(0.08), 26.8°(0.07), 35.5°(0.09), 36.0°(0.42), 38.1°(0.43), 42.6°(0.06), 43.4°(0.13), 45.7°(0.37), 50.7°(0.24), 62.8°(0.16), 63.4°(0.2), 67.6°(0.19), 69.7°(0.07).
Generate atomic structure desc... | JVASP-119731 | 5.08 5.08 8.65
95 95 120
Co 0.167 0.833 0.500
Co 0.667 0.333 -0.000
Co 0.333 0.667 -0.000
Co 0.833 0.167 0.500
Co 0.500 0.500 0.500
Bi 0.000 0.000 0.000
O 0.583 -0.039 0.880
O 0.662 0.662 0.120
O 0.039 0.417 0.120
O 0.533 0.200 0.601
O 0.869 0.869 0.607
O 0.467 0.800 0.399
O 0.800 0.467 0.399
O 0.338 0.338 0.880
O -0.0... |
Below is a description of a material. | The chemical formula is: Hf2Al3Ni.
The XRD pattern shows main peaks at: 20.9°(0.52), 21.7°(0.39), 34.2°(0.98), 35.3°(0.61), 40.4°(0.28), 40.9°(1.0), 41.8°(0.43), 61.3°(0.19), 62.0°(0.25), 64.0°(0.17), 65.8°(0.23), 66.5°(0.21), 72.1°(0.19), 74.6°(0.16).
Generate atomic structure description with lattice lengths, angles,... | JVASP-106801 | 5.09 5.09 5.09
61 61 61
Hf 0.626 0.626 0.626
Hf 0.374 0.374 0.374
Al 0.000 0.500 0.000
Al 0.500 0.000 0.000
Al 0.000 -0.000 0.500
Ni 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: HoTeAuO.
The XRD pattern shows main peaks at: 8.5°(0.33), 17.1°(0.35), 25.8°(0.23), 28.1°(0.85), 31.5°(0.98), 32.8°(0.73), 34.3°(1.0), 36.1°(0.52), 41.2°(0.32), 43.8°(0.32), 46.1°(0.67), 47.6°(0.24), 48.7°(0.36), 52.8°(0.19), 54.1°(0.23), 54.9°(0.41), 57.9°(0.34), 65.7°(0.14), 74.9°(0.17), 75.4... | JVASP-159907 | 4.01 4.01 10.34
90 90 90
Ho 0.122 0.378 0.103
Ho 0.622 0.878 0.897
Te 0.622 0.878 0.276
Te 0.122 0.378 0.724
Au 0.873 0.127 0.500
Au 0.373 0.627 0.500
O 0.622 0.378 0.000
O 0.122 0.878 0.000 |
Below is a description of a material. | The chemical formula is: V2CoO6.
The XRD pattern shows main peaks at: 19.6°(0.45), 22.1°(0.89), 24.9°(0.75), 33.9°(1.0), 36.9°(0.58), 39.5°(0.12), 42.2°(0.61), 51.0°(0.37), 55.4°(0.74), 64.6°(0.27), 66.6°(0.39), 73.2°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90531 | 5.33 5.33 5.33
54 54 54
V 0.995 0.995 -0.005
V 0.488 0.488 0.488
Co 0.690 0.690 0.690
O 0.107 0.752 0.420
O 0.421 0.107 0.752
O 0.752 0.421 0.107
O 0.280 0.645 0.875
O 0.644 0.875 0.279
O 0.875 0.280 0.644 |
Below is a description of a material. | The chemical formula is: Mn2Al2Cu.
The XRD pattern shows main peaks at: 11.3°(0.55), 42.4°(1.0), 44.1°(0.46), 45.7°(0.07), 51.5°(0.12), 58.8°(0.07), 64.2°(0.14), 80.0°(0.27).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-106034 | 8.11 8.11 8.11
159 159 29
Mn 0.809 0.809 -0.000
Mn 0.394 0.394 0.000
Al 0.588 0.588 -0.000
Al 0.214 0.214 -0.000
Cu 0.995 0.995 0.000 |
Below is a description of a material. | The chemical formula is: MgIn3.
The XRD pattern shows main peaks at: 18.7°(0.06), 21.3°(0.18), 27.2°(0.05), 33.2°(1.0), 34.4°(0.06), 38.0°(0.19), 38.9°(0.32), 55.5°(0.24), 56.1°(0.12), 65.7°(0.14), 66.8°(0.27), 69.8°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-39214 | 5.76 5.76 5.76
132 132 69
Mg 0.000 0.000 0.000
In 0.500 0.500 0.000
In 0.750 0.250 0.500
In 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: H4CN2O.
The XRD pattern shows main peaks at: 25.0°(0.41), 29.7°(1.0), 35.7°(0.77), 40.9°(0.29), 51.4°(0.17), 58.0°(0.06), 60.5°(0.12), 67.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-34732 | 5.03 5.03 5.62
90 90 90
H 0.830 0.000 0.107
H 0.500 0.670 0.107
H 0.670 0.500 0.893
H 0.000 0.170 0.893
H 0.330 0.500 0.893
H 0.170 0.000 0.107
H 0.500 0.330 0.107
H 0.000 0.830 0.893
C 0.500 0.000 0.495
C 0.000 0.500 0.505
N 0.000 0.500 0.719
N 0.500 0.000 0.281
N 0.000 0.000 0.000
N 0.500 0.500 0.000
O 0.000 0.500 0.... |
Below is a description of a material. | The chemical formula is: Pr2AgSn.
The XRD pattern shows main peaks at: 33.0°(1.0), 47.4°(0.19), 59.0°(0.41), 69.3°(0.12), 79.0°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-157238 | 5.42 5.42 5.42
60 60 60
Pr 0.000 0.000 0.000
Pr 0.500 0.500 0.500
Ag 0.250 0.250 0.250
Sn 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: CaZrO.
The XRD pattern shows main peaks at: 23.1°(0.86), 29.0°(0.81), 37.5°(0.47), 40.6°(0.95), 47.3°(0.13), 50.7°(1.0), 56.5°(0.15), 60.2°(0.1), 65.4°(0.11), 74.0°(0.14), 75.2°(0.29), 81.3°(0.22), 88.0°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-114722 | 4.44 4.44 3.07
90 90 120
Ca 0.000 0.000 0.000
Zr 0.667 0.333 0.000
O 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: Li2TiNi2O5.
The XRD pattern shows main peaks at: 12.1°(0.36), 19.6°(0.16), 22.3°(0.38), 24.4°(0.16), 26.2°(0.15), 28.3°(0.15), 30.8°(0.06), 31.3°(0.1), 35.9°(0.09), 37.7°(0.34), 43.9°(1.0), 63.4°(0.26), 63.8°(0.5), 80.2°(0.07), 80.9°(0.06).
Generate atomic structure description with lattice len... | JVASP-44917 | 5.05 5.09 7.72
83 70 70
Li 0.200 1.000 0.601
Li 0.301 0.500 0.398
Li 0.801 0.000 0.399
Li 0.496 0.500 0.009
Ti 0.395 -0.000 0.210
Ti 0.696 0.500 0.608
Ni 0.605 0.000 0.790
Ni 0.898 0.500 0.205
Ni 0.103 0.500 0.795
Ni 0.000 1.000 0.999
O 0.937 0.736 0.601
O 0.054 0.249 0.399
O 0.361 0.744 0.790
O 0.462 0.264 0.601
O 0.1... |
Below is a description of a material. | The chemical formula is: Pr5Bi3.
The XRD pattern shows main peaks at: 10.7°(0.11), 22.9°(0.14), 27.0°(0.25), 28.5°(0.2), 31.6°(1.0), 32.4°(0.59), 32.9°(0.8), 34.7°(0.1), 40.0°(0.12), 41.6°(0.21), 46.8°(0.18), 50.6°(0.27), 55.6°(0.11), 62.6°(0.19), 65.8°(0.16).
Generate atomic structure description with lattice lengths,... | JVASP-141199 | 9.58 9.58 6.61
90 90 120
Pr 0.667 0.333 0.000
Pr 0.333 0.667 0.000
Pr 0.333 0.667 0.500
Pr 0.667 0.333 0.500
Pr 0.752 0.752 0.750
Pr 0.248 -0.000 0.750
Pr -0.000 0.248 0.750
Pr 0.248 0.248 0.250
Pr 0.752 0.000 0.250
Pr 0.000 0.752 0.250
Bi 0.386 0.386 0.750
Bi 0.614 0.000 0.750
Bi 0.000 0.614 0.750
Bi 0.614 0.614 0.250... |
Below is a description of a material. | The chemical formula is: Zr2NbAl.
The XRD pattern shows main peaks at: 13.8°(0.16), 25.3°(0.06), 28.9°(0.09), 36.1°(0.53), 37.9°(1.0), 51.9°(0.2), 57.4°(0.07), 66.1°(0.34), 69.7°(0.15), 76.5°(0.06), 81.0°(0.1), 87.6°(0.09), 88.7°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-187121 | 3.52 3.52 6.42
90 90 90
Nb 0.500 0.500 0.000
Al 0.500 0.500 0.500
Zr -0.000 0.000 0.753
Zr 0.000 -0.000 0.247 |
Below is a description of a material. | The chemical formula is: LiNdGe.
The XRD pattern shows main peaks at: 14.0°(0.22), 20.4°(0.38), 24.4°(0.41), 28.3°(0.37), 32.0°(0.85), 35.1°(1.0), 37.7°(0.19), 41.5°(0.21), 43.2°(0.25), 48.7°(0.13), 50.1°(0.06), 50.9°(0.13), 52.3°(0.24), 56.7°(0.3), 57.3°(0.11), 61.3°(0.12), 68.3°(0.17), 68.8°(0.22), 71.5°(0.12), 79.0°... | JVASP-17331 | 7.29 7.29 4.36
90 90 120
Li -0.000 0.767 0.500
Li 0.233 0.233 0.500
Li 0.767 -0.000 0.500
Nd 0.418 0.000 0.000
Nd 0.000 0.418 0.000
Nd 0.582 0.582 0.000
Ge 0.333 0.667 0.500
Ge 0.667 0.333 0.500
Ge 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: MnFe5O8.
The XRD pattern shows main peaks at: 18.8°(0.13), 31.0°(0.28), 36.5°(1.0), 38.1°(0.09), 44.4°(0.26), 58.7°(0.29), 64.3°(0.27), 64.8°(0.26).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-111801 | 5.76 5.76 5.76
60 60 60
Mn 0.500 0.500 0.500
Fe 0.125 0.125 0.125
Fe 0.875 0.875 0.875
Fe 0.500 -0.000 0.500
Fe 0.000 0.500 0.500
Fe 0.500 0.500 0.000
O 0.738 0.738 0.738
O 0.739 0.283 0.739
O 0.283 0.739 0.739
O 0.739 0.739 0.283
O 0.262 0.262 0.262
O 0.261 0.717 0.261
O 0.717 0.261 0.261
O 0.261 0.261 0.717 |
Below is a description of a material. | The chemical formula is: La2NiO4.
The XRD pattern shows main peaks at: 24.5°(0.28), 27.4°(0.13), 31.3°(1.0), 33.5°(0.76), 41.5°(0.1), 42.1°(0.27), 43.8°(0.33), 48.1°(0.37), 54.4°(0.11), 54.9°(0.14), 56.3°(0.09), 58.6°(0.35), 65.4°(0.1), 65.8°(0.13), 67.3°(0.09), 70.4°(0.11), 76.0°(0.1), 77.2°(0.1), 80.3°(0.11), 86.7°(0... | JVASP-149527 | 7.05 7.05 7.05
148 148 44
La 0.637 0.637 -0.000
La 0.363 0.363 -0.000
Ni 0.000 0.000 0.000
O 0.818 0.818 -0.000
O 0.182 0.182 -0.000
O 0.500 0.000 0.500
O 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: UFeSi2.
The XRD pattern shows main peaks at: 21.3°(0.56), 23.7°(0.35), 25.0°(0.55), 31.2°(0.17), 33.0°(0.72), 35.6°(0.65), 36.4°(1.0), 39.7°(0.34), 42.6°(0.15), 46.2°(0.27), 47.2°(0.25), 49.4°(0.2), 51.4°(0.12), 54.2°(0.16), 54.9°(0.25), 59.6°(0.3), 63.3°(0.19), 68.2°(0.17), 70.8°(0.18), 74.5°(... | JVASP-170259 | 3.85 3.93 8.58
90 102 90
U 0.610 0.250 0.220
U 0.390 0.750 0.780
Fe 0.829 0.250 0.657
Fe 0.171 0.750 0.343
Si 0.962 0.250 0.925
Si 0.038 0.750 0.075
Si 0.250 0.250 0.499
Si 0.750 0.750 0.501 |
Below is a description of a material. | The chemical formula is: TaGaRu2.
The XRD pattern shows main peaks at: 24.9°(0.13), 41.2°(1.0), 48.8°(0.06), 59.7°(0.17), 75.1°(0.32), 89.5°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40513 | 4.38 4.38 4.38
60 60 60
Ta 0.750 0.750 0.750
Ga 0.250 0.250 0.250
Ru 0.000 0.000 0.000
Ru 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: CdBr2O4.
The XRD pattern shows main peaks at: 16.4°(0.17), 26.6°(0.8), 26.9°(0.9), 27.5°(0.13), 31.5°(1.0), 33.6°(0.49), 34.8°(0.61), 37.0°(0.34), 39.3°(0.17), 47.7°(0.17), 48.6°(0.12), 50.5°(0.32), 51.0°(0.29), 53.7°(0.14), 55.0°(0.16), 55.5°(0.1), 56.8°(0.11), 60.2°(0.13), 61.4°(0.12), 63.1°(... | JVASP-168464 | 6.64 9.44 3.59
89 86 90
Cd 0.500 0.500 0.500
Cd -0.000 -0.000 0.000
Br 0.510 0.178 0.933
Br 0.490 0.822 0.067
Br 0.010 0.322 0.433
Br 0.990 0.678 0.567
O 0.816 0.424 0.661
O 0.185 0.576 0.339
O 0.315 0.076 0.161
O 0.684 0.924 0.839
O 0.911 0.145 0.512
O 0.089 0.855 0.489
O 0.411 0.355 0.011
O 0.590 0.645 0.988 |
Below is a description of a material. | The chemical formula is: CeZnNi.
The XRD pattern shows main peaks at: 25.3°(0.11), 29.3°(0.18), 34.5°(1.0), 37.6°(0.93), 39.1°(0.51), 44.6°(0.18), 45.9°(0.13), 47.2°(0.25), 54.2°(0.16), 59.7°(0.31), 62.9°(0.25), 67.0°(0.09), 71.8°(0.21), 74.7°(0.13), 79.5°(0.09), 81.4°(0.09).
Generate atomic structure description with ... | JVASP-150140 | 7.04 7.04 3.85
90 90 120
Ce 0.585 -0.000 0.500
Ce -0.000 0.585 0.500
Ce 0.415 0.415 0.500
Zn 0.237 -0.000 0.000
Zn -0.000 0.237 0.000
Zn 0.763 0.763 0.000
Ni 0.333 0.667 0.000
Ni 0.667 0.333 0.000
Ni -0.000 -0.000 0.500 |
Below is a description of a material. | The chemical formula is: SmSi3Rh.
The XRD pattern shows main peaks at: 18.1°(0.15), 22.8°(0.4), 29.8°(0.59), 34.6°(1.0), 35.1°(0.54), 36.6°(0.06), 42.6°(0.5), 46.6°(0.06), 51.3°(0.19), 56.0°(0.49), 57.4°(0.06), 61.9°(0.15), 64.9°(0.18), 68.8°(0.17), 70.1°(0.09), 73.1°(0.19), 88.2°(0.13).
Generate atomic structure descr... | JVASP-92677 | 4.24 4.24 5.75
111 111 90
Sm 0.999 0.999 0.999
Si 0.414 0.414 0.829
Si 0.763 0.263 0.526
Si 0.263 0.763 0.526
Rh 0.654 0.654 0.308 |
Below is a description of a material. | The chemical formula is: B2Ir2Au.
The XRD pattern shows main peaks at: 12.4°(0.09), 35.8°(1.0), 37.9°(0.14), 43.2°(0.32), 44.1°(0.16), 51.3°(0.07), 58.8°(0.17), 62.8°(0.13), 69.3°(0.1), 74.4°(0.25), 75.8°(0.07), 79.9°(0.06), 81.1°(0.05), 85.3°(0.07).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-156142 | 2.96 2.96 7.42
101 101 90
B 0.750 0.250 0.500
B 0.250 0.750 0.500
Ir 0.643 0.643 0.285
Ir 0.357 0.357 0.715
Au 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BaSrFe4O8.
The XRD pattern shows main peaks at: 20.2°(0.26), 25.6°(1.0), 31.7°(0.61), 32.7°(0.16), 36.7°(0.11), 40.8°(0.1), 49.6°(0.06), 52.8°(0.23), 56.4°(0.1), 57.1°(0.06), 62.7°(0.06), 66.2°(0.1), 72.2°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-57375 | 5.65 5.65 9.92
90 90 120
Ba 0.000 0.000 0.000
Sr 0.000 0.000 0.500
Fe 0.667 0.333 0.317
Fe 0.667 0.333 0.683
Fe 0.333 0.667 0.181
Fe 0.333 0.667 0.819
O 0.500 -0.000 0.752
O 0.500 0.500 0.752
O 0.000 0.500 0.248
O 0.500 0.500 0.248
O 0.667 0.333 0.500
O 0.000 0.500 0.752
O 0.500 -0.000 0.248
O 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: HoTl.
The XRD pattern shows main peaks at: 28.4°(0.26), 33.8°(1.0), 36.4°(0.19), 46.8°(0.14), 50.2°(0.23), 61.9°(0.18), 63.6°(0.24), 83.6°(0.16), 85.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-127250 | 3.63 3.63 4.94
90 90 119
Ho 0.333 0.667 0.250
Tl 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: Rb4PS.
The XRD pattern shows main peaks at: 19.5°(0.1), 22.7°(0.54), 32.1°(1.0), 39.6°(0.26), 45.6°(0.08), 46.3°(0.17), 51.5°(0.11), 52.1°(0.17), 57.0°(0.18), 57.4°(0.35), 67.0°(0.1), 71.8°(0.08), 76.8°(0.13), 81.3°(0.06), 85.3°(0.05).
Generate atomic structure description with lattice lengths,... | JVASP-184769 | 5.55 5.55 7.95
90 90 90
Rb 0.000 0.500 0.741
Rb 0.500 0.000 0.259
Rb -0.000 0.500 0.259
Rb 0.500 -0.000 0.741
P -0.000 -0.000 0.000
S 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ac.
The XRD pattern shows main peaks at: 27.4°(1.0), 31.7°(0.5), 45.5°(0.39), 53.9°(0.48), 56.5°(0.14), 66.3°(0.06), 73.1°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-25096 | 3.99 3.99 3.99
60 60 60
Ac 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: YHfBe2.
The XRD pattern shows main peaks at: 19.2°(0.23), 27.2°(1.0), 27.9°(0.48), 34.1°(0.11), 38.9°(0.47), 39.4°(0.87), 43.7°(0.07), 48.5°(0.42), 52.6°(0.08), 56.2°(0.15), 57.6°(0.08), 63.5°(0.19), 63.8°(0.17), 64.9°(0.16), 70.7°(0.32), 71.7°(0.16), 84.7°(0.1).
Generate atomic structure descr... | JVASP-71040 | 4.63 4.63 3.20
90 90 90
Y 0.500 0.500 0.500
Hf 0.000 0.000 0.500
Be 0.000 0.500 0.000
Be 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: La2B4Rh5.
The XRD pattern shows main peaks at: 29.9°(0.66), 31.5°(0.08), 35.6°(0.55), 36.3°(0.5), 37.0°(1.0), 39.3°(0.36), 45.7°(0.31), 49.3°(0.11), 54.1°(0.13), 56.1°(0.11), 59.3°(0.22), 62.4°(0.09), 64.4°(0.11), 64.9°(0.21), 65.7°(0.07), 67.6°(0.09), 77.0°(0.08), 77.9°(0.15), 78.8°(0.11), 79.... | JVASP-99315 | 5.54 5.75 6.33
77 64 61
La 0.143 -0.000 0.714
La 0.857 0.000 0.286
B 0.208 0.323 0.260
B 0.792 0.677 0.740
B 0.468 0.323 0.740
B 0.532 0.677 0.260
Rh 0.250 0.500 0.500
Rh 0.500 0.500 -0.000
Rh 0.500 0.000 0.000
Rh -0.000 0.500 -0.000
Rh 0.750 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ca2VN3.
The XRD pattern shows main peaks at: 13.7°(0.25), 16.2°(0.37), 18.0°(0.36), 22.2°(0.29), 22.7°(0.66), 24.3°(0.39), 27.6°(0.5), 32.5°(0.92), 33.1°(0.71), 34.6°(0.4), 36.4°(1.0), 37.6°(0.26), 42.8°(0.28), 45.4°(0.27), 46.3°(0.22), 51.1°(0.23), 54.2°(0.36), 57.4°(0.21), 59.5°(0.22), 67.0°(... | JVASP-10752 | 4.94 6.78 6.78
107 90 90
Ca 0.750 0.801 0.616
Ca 0.250 0.096 0.904
Ca 0.750 0.892 0.108
Ca 0.750 0.384 0.199
V 0.250 0.718 0.282
V 0.750 0.300 0.700
N 0.750 0.566 0.810
N 0.250 0.445 0.169
N 0.750 0.126 0.874
N 0.250 0.880 0.120
N 0.750 0.190 0.434
N 0.250 0.831 0.555 |
Below is a description of a material. | The chemical formula is: TmAl6Fe6.
The XRD pattern shows main peaks at: 14.7°(0.52), 20.8°(0.23), 29.7°(0.79), 33.1°(0.1), 33.6°(0.15), 36.2°(0.22), 36.8°(0.2), 42.1°(1.0), 43.0°(0.37), 47.5°(0.3), 61.7°(0.38), 76.9°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-143769 | 6.50 6.50 6.50
135 99 97
Tm 0.000 0.000 0.000
Al 0.654 0.654 0.000
Al 0.346 0.346 -0.000
Al 0.337 0.000 0.337
Al 0.663 0.000 0.663
Al 0.190 0.690 0.500
Al 0.810 0.310 0.500
Fe 0.500 0.500 0.500
Fe 0.500 0.000 0.000
Fe 0.000 0.500 -0.000
Fe 0.000 0.000 0.500
Fe 0.760 0.500 0.260
Fe 0.240 0.500 0.740 |
Below is a description of a material. | The chemical formula is: CeZn3.
The XRD pattern shows main peaks at: 22.0°(0.06), 25.3°(0.1), 27.4°(0.1), 34.9°(1.0), 35.4°(0.91), 37.5°(0.16), 39.2°(0.42), 43.0°(0.31), 45.3°(0.22), 53.4°(0.15), 55.3°(0.15), 56.5°(0.16), 61.5°(0.18), 68.6°(0.12), 69.9°(0.07), 71.0°(0.07), 73.7°(0.06), 81.8°(0.13).
Generate atomic stru... | JVASP-122037 | 4.59 6.51 10.33
90 90 90
Ce 0.250 0.250 0.650
Ce 0.250 0.750 0.850
Ce 0.750 0.750 0.350
Ce 0.750 0.250 0.150
Zn 0.250 0.557 0.131
Zn 0.250 0.057 0.369
Zn 0.750 0.443 0.869
Zn 0.750 0.943 0.631
Zn 0.250 0.943 0.131
Zn 0.250 0.443 0.369
Zn 0.750 0.057 0.869
Zn 0.750 0.557 0.631
Zn 0.250 0.250 0.952
Zn 0.250 0.750 0.548
Z... |
Below is a description of a material. | The chemical formula is: BaCdSbF.
The XRD pattern shows main peaks at: 9.1°(0.18), 26.5°(1.0), 27.2°(0.13), 28.7°(0.31), 32.9°(0.78), 33.7°(0.13), 38.8°(0.6), 41.9°(0.17), 46.4°(0.31), 47.6°(0.4), 52.3°(0.08), 56.0°(0.2), 58.4°(0.14), 62.2°(0.11), 63.0°(0.09), 66.5°(0.19), 75.6°(0.16), 76.5°(0.1), 83.2°(0.06), 89.3°(0.... | JVASP-149937 | 4.64 4.64 9.75
90 90 90
Ba 0.250 0.250 0.358
Ba 0.750 0.750 0.642
Cd 0.250 0.750 0.000
Cd 0.750 0.250 0.000
Sb 0.250 0.250 0.811
Sb 0.750 0.750 0.189
F 0.250 0.750 0.500
F 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: VH2.
The XRD pattern shows main peaks at: 36.9°(1.0), 42.8°(0.48), 62.1°(0.3), 74.5°(0.35), 78.4°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18416 | 2.99 2.99 2.99
60 60 59
V 0.000 0.000 0.000
H 0.750 0.750 0.750
H 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: KAgF3.
The XRD pattern shows main peaks at: 20.5°(0.51), 29.1°(1.0), 41.6°(0.46), 46.8°(0.25), 51.6°(0.36), 60.3°(0.27), 64.4°(0.06), 68.3°(0.15), 75.9°(0.08), 83.3°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-162288 | 4.34 4.34 4.34
89 90 90
K 0.500 -0.000 -0.000
Ag 0.000 0.500 0.500
F 0.500 0.500 0.500
F 0.000 0.500 -0.000
F 0.000 -0.000 0.500 |
Below is a description of a material. | The chemical formula is: MnBeRe2.
The XRD pattern shows main peaks at: 28.0°(0.67), 41.4°(0.22), 42.9°(1.0), 53.3°(0.21), 61.2°(0.2), 69.7°(0.1), 70.6°(0.18), 78.5°(0.16), 85.4°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-68265 | 4.87 4.87 4.87
138 138 59
Mn 0.750 0.250 0.500
Be 0.500 0.500 0.000
Re 0.000 0.000 0.000
Re 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: AsBr2.
The XRD pattern shows main peaks at: 16.7°(0.48), 23.6°(0.21), 28.1°(1.0), 33.7°(0.66), 37.2°(0.45), 44.3°(0.06), 48.2°(0.09), 48.7°(0.13), 50.9°(0.39), 52.3°(0.11), 54.4°(0.08), 57.2°(0.23), 63.7°(0.19), 67.5°(0.08), 74.3°(0.07).
Generate atomic structure description with lattice length... | JVASP-121284 | 5.59 3.50 5.60
71 96 108
As 0.088 0.042 0.987
Br 0.533 0.241 0.035
Br 0.041 0.241 0.543 |
Below is a description of a material. | The chemical formula is: Be2ReHg.
The XRD pattern shows main peaks at: 29.1°(1.0), 31.0°(0.47), 41.7°(0.47), 43.1°(0.83), 52.9°(0.39), 60.4°(0.16), 64.6°(0.06), 68.5°(0.18), 69.5°(0.18), 72.4°(0.16), 77.0°(0.29), 79.9°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-68537 | 3.06 3.06 5.77
90 90 90
Be 0.000 0.000 0.681
Be 0.000 0.000 0.319
Re 0.500 0.500 0.500
Hg 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Pr2S2O.
The XRD pattern shows main peaks at: 19.4°(0.29), 24.2°(0.24), 25.2°(0.41), 25.8°(0.55), 27.6°(0.66), 28.1°(0.17), 28.8°(1.0), 32.8°(0.18), 33.7°(0.21), 35.5°(0.17), 35.9°(0.11), 37.5°(0.49), 40.2°(0.33), 40.9°(0.16), 42.4°(0.16), 43.0°(0.31), 46.0°(0.13), 48.6°(0.17), 53.1°(0.15), 55.0... | JVASP-50848 | 7.14 7.25 8.62
90 98 90
Pr 0.751 0.443 0.137
Pr 0.251 0.057 0.137
Pr 0.688 0.866 0.418
Pr 0.188 0.634 0.418
Pr 0.812 0.366 0.582
Pr 0.312 0.134 0.582
Pr 0.749 0.943 0.863
Pr 0.249 0.557 0.863
S 0.472 0.224 0.921
S 0.972 0.276 0.921
S 0.061 0.854 0.676
S 0.561 0.646 0.676
S 0.028 0.724 0.079
S 0.939 0.146 0.324
S 0.528 ... |
Below is a description of a material. | The chemical formula is: BiPd.
The XRD pattern shows main peaks at: 28.4°(1.0), 39.5°(0.6), 41.8°(0.59), 51.4°(0.2), 53.0°(0.06), 53.6°(0.2), 58.9°(0.18), 64.7°(0.05), 68.3°(0.19), 70.2°(0.09), 74.8°(0.2), 76.4°(0.1), 80.0°(0.18), 85.2°(0.11).
Generate atomic structure description with lattice lengths, angles, coordina... | JVASP-36183 | 4.32 4.32 5.77
90 90 119
Bi 0.333 0.667 0.250
Bi 0.667 0.333 0.750
Pd 0.000 0.000 0.500
Pd 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: RbSCl.
The XRD pattern shows main peaks at: 12.3°(1.0), 17.4°(0.43), 24.7°(0.17), 25.5°(0.09), 27.7°(0.27), 28.4°(0.07), 33.6°(0.06), 35.3°(0.07), 35.9°(0.13), 37.5°(0.06), 38.2°(0.09), 39.6°(0.1), 42.2°(0.07), 44.2°(0.12), 45.5°(0.06), 53.0°(0.06).
Generate atomic structure description with la... | JVASP-114809 | 7.19 7.19 7.98
90 90 90
Rb 0.000 0.000 0.367
S 0.000 0.000 0.727
Cl 0.000 0.000 -0.013 |
Below is a description of a material. | The chemical formula is: LaRuO3.
The XRD pattern shows main peaks at: 24.9°(0.12), 30.3°(0.22), 31.9°(1.0), 32.4°(0.09), 32.9°(0.26), 41.1°(0.05), 45.3°(0.21), 46.1°(0.16), 46.8°(0.08), 50.6°(0.11), 54.8°(0.1), 56.1°(0.09), 58.1°(0.23), 61.2°(0.05), 66.6°(0.11).
Generate atomic structure description with lattice length... | JVASP-162317 | 5.45 5.91 7.88
90 90 90
La 0.020 0.934 0.750
La 0.520 0.566 0.250
La 0.480 0.434 0.750
La 0.980 0.066 0.250
Ru 0.500 0.000 0.500
Ru 0.000 0.500 0.500
Ru 0.000 0.500 0.000
Ru 0.500 0.000 0.000
O 0.905 0.530 0.750
O 0.405 0.970 0.250
O 0.595 0.030 0.750
O 0.095 0.470 0.250
O 0.690 0.301 0.453
O 0.190 0.199 0.547
O 0.810 ... |
Below is a description of a material. | The chemical formula is: TiTeO.
The XRD pattern shows main peaks at: 23.8°(0.63), 29.4°(0.13), 38.2°(1.0), 41.9°(0.57), 48.8°(0.1), 52.0°(0.14), 58.0°(0.28), 61.0°(0.06), 66.3°(0.1), 74.1°(0.27), 76.8°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-184680 | 4.31 4.31 3.04
90 90 120
Ti -0.000 -0.000 0.000
Te 0.667 0.333 0.500
O 0.333 0.667 0.500 |
Below is a description of a material. | The chemical formula is: TePb2Se.
The XRD pattern shows main peaks at: 24.2°(0.2), 28.0°(1.0), 40.0°(0.77), 49.5°(0.26), 57.9°(0.12), 65.5°(0.34), 72.7°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-176391 | 4.51 4.51 7.81
73 90 120
Te 0.500 -0.000 0.500
Pb 0.255 0.511 0.234
Pb 0.745 0.489 0.766
Se 0.000 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: Er2O3.
The XRD pattern shows main peaks at: 26.8°(0.15), 29.2°(0.91), 30.0°(0.92), 30.7°(0.99), 32.0°(0.63), 32.6°(1.0), 33.5°(0.91), 39.6°(0.14), 42.1°(0.2), 43.6°(0.49), 48.9°(0.58), 53.1°(0.29), 55.2°(0.47), 57.0°(0.5), 60.6°(0.18), 62.2°(0.29), 62.6°(0.24), 63.4°(0.2), 81.4°(0.17), 87.7°(0.... | JVASP-9124 | 3.45 7.14 8.53
99 90 103
Er 0.533 0.065 0.814
Er 0.467 0.935 0.186
Er 0.809 0.618 0.863
Er 0.191 0.382 0.137
Er 0.865 0.730 0.513
Er 0.135 0.270 0.487
O 0.707 0.414 0.623
O 0.293 0.586 0.377
O 0.971 0.941 0.343
O 0.029 0.059 0.657
O 0.675 0.349 0.969
O 0.325 0.651 0.031
O 0.000 0.000 0.000
O 0.372 0.745 0.718
O 0.628 0... |
Below is a description of a material. | The chemical formula is: KSe2.
The XRD pattern shows main peaks at: 18.7°(0.54), 23.4°(0.21), 28.7°(1.0), 30.3°(0.17), 31.4°(0.26), 37.2°(0.47), 37.9°(0.21), 39.2°(0.09), 40.8°(0.08), 41.3°(0.22), 43.0°(0.26), 44.9°(0.12), 47.2°(0.1), 48.9°(0.1), 58.6°(0.1), 59.0°(0.15), 61.1°(0.13), 61.4°(0.14), 62.6°(0.11), 70.0°(0.0... | JVASP-123674 | 4.99 4.21 4.85
90 100 114
K -0.000 0.333 0.167
Se 0.728 0.697 0.614
Se 0.272 -0.031 0.719 |
Below is a description of a material. | The chemical formula is: Ho3Ge4Pd4.
The XRD pattern shows main peaks at: 28.0°(0.09), 33.9°(1.0), 34.5°(0.29), 35.9°(0.88), 38.7°(0.36), 43.0°(0.34), 43.5°(0.41), 46.1°(0.09), 46.8°(0.18), 51.7°(0.17), 56.7°(0.16), 57.5°(0.08), 59.0°(0.09), 59.6°(0.1), 62.8°(0.22), 64.1°(0.1), 69.8°(0.08), 73.7°(0.11), 74.9°(0.1), 76.1... | JVASP-151602 | 8.09 8.09 8.09
150 128 60
Ho 0.000 0.000 0.000
Ho 0.374 0.874 0.500
Ho 0.626 0.126 0.500
Ge 0.311 0.500 0.811
Ge 0.689 0.500 0.189
Ge 0.217 0.217 0.000
Ge 0.783 0.783 0.000
Pd 0.973 0.675 0.298
Pd 0.377 0.675 0.702
Pd 0.623 0.325 0.298
Pd 0.027 0.325 0.702 |
Below is a description of a material. | The chemical formula is: Bi2Te4Pb.
The XRD pattern shows main peaks at: 18.6°(0.09), 23.2°(0.06), 27.2°(1.0), 37.4°(0.41), 40.1°(0.36), 49.1°(0.2), 65.3°(0.18), 73.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-110279 | 14.53 14.53 14.53
17 17 17
Bi 0.429 0.429 0.429
Bi 0.001 0.001 0.001
Te 0.863 0.863 0.863
Te 0.135 0.135 0.135
Te 0.712 0.712 0.712
Te 0.293 0.293 0.293
Pb 0.568 0.568 0.568 |
Below is a description of a material. | The chemical formula is: YClO2.
The XRD pattern shows main peaks at: 15.4°(0.53), 27.1°(0.2), 31.3°(1.0), 38.7°(0.62), 41.8°(0.29), 47.5°(0.07), 50.4°(0.42), 55.5°(0.18), 55.8°(0.21), 58.3°(0.07), 62.8°(0.12), 65.4°(0.34), 71.7°(0.07), 76.3°(0.06), 78.2°(0.05), 82.6°(0.1).
Generate atomic structure description with lat... | JVASP-120982 | 3.29 3.29 5.74
90 90 90
Y 0.500 0.500 0.560
Cl 0.000 0.000 0.992
O 0.000 0.000 0.506
O 0.500 0.500 0.953 |
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