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: LiNbF.
The XRD pattern shows main peaks at: 13.9°(1.0), 18.6°(0.44), 19.8°(0.31), 23.3°(0.59), 27.3°(0.29), 28.1°(0.27), 31.5°(0.35), 33.9°(0.3), 36.9°(0.4), 40.5°(0.14), 43.0°(0.09), 44.6°(0.13), 45.2°(0.1), 47.0°(0.08), 47.7°(0.11), 49.2°(0.15), 50.0°(0.18), 55.6°(0.1), 60.1°(0.11), 63.5°(0.1... | JVASP-138814 | 6.35 6.35 4.76
90 90 90
Li 0.228 -0.016 0.000
Nb 0.050 0.381 0.000
F -0.041 -0.141 0.000 |
Below is a description of a material. | The chemical formula is: Hf2InNi2.
The XRD pattern shows main peaks at: 27.9°(0.28), 32.5°(0.13), 35.5°(0.1), 37.1°(0.36), 39.3°(1.0), 39.9°(0.46), 52.8°(0.11), 54.4°(0.07), 55.9°(0.12), 60.3°(0.15), 61.8°(0.15), 63.6°(0.06), 70.8°(0.18), 73.4°(0.08), 77.5°(0.14), 80.5°(0.06).
Generate atomic structure description with... | JVASP-170238 | 3.29 7.15 7.15
90 90 90
Hf -0.000 0.335 0.665
Hf 0.000 0.665 0.335
Hf 0.000 0.165 0.165
Hf -0.000 0.835 0.835
In 0.500 -0.000 0.500
In 0.500 0.500 -0.000
Ni 0.500 0.126 0.874
Ni 0.500 0.874 0.126
Ni 0.500 0.374 0.374
Ni 0.500 0.626 0.626 |
Below is a description of a material. | The chemical formula is: Al3In.
The XRD pattern shows main peaks at: 20.7°(0.63), 29.5°(0.5), 36.3°(1.0), 42.1°(0.44), 47.4°(0.29), 52.3°(0.19), 61.1°(0.3), 65.3°(0.13), 69.3°(0.09), 73.2°(0.37), 77.0°(0.1), 80.8°(0.06), 84.6°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and at... | JVASP-125511 | 4.29 4.29 4.29
90 90 90
Al 0.000 0.500 0.500
Al 0.500 0.000 0.500
Al 0.500 0.500 0.000
In 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: CdSO4.
The XRD pattern shows main peaks at: 19.7°(0.59), 21.6°(0.4), 23.3°(0.23), 24.9°(0.15), 31.8°(1.0), 33.2°(0.33), 36.8°(0.4), 41.9°(0.2), 44.1°(0.09), 44.8°(0.17), 47.6°(0.29), 50.8°(0.09), 51.2°(0.13), 55.0°(0.09), 55.8°(0.11), 58.5°(0.13), 61.7°(0.1), 62.4°(0.23), 64.3°(0.11), 83.9°(0.0... | JVASP-10249 | 4.92 4.92 7.19
90 90 113
Cd 0.000 0.000 0.500
Cd 0.000 0.000 0.000
S 0.638 0.362 0.250
S 0.362 0.638 0.750
O 0.244 0.304 0.750
O 0.756 0.696 0.250
O 0.304 0.244 0.250
O 0.696 0.756 0.750
O 0.267 0.733 0.922
O 0.733 0.267 0.422
O 0.733 0.267 0.078
O 0.267 0.733 0.578 |
Below is a description of a material. | The chemical formula is: Ba2CuTe2F2.
The XRD pattern shows main peaks at: 27.9°(0.38), 28.3°(1.0), 34.6°(0.23), 39.9°(0.31), 45.8°(0.16), 49.6°(0.42), 50.3°(0.19), 57.6°(0.11), 62.3°(0.13), 65.4°(0.11), 69.0°(0.06), 79.4°(0.11), 80.0°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinate... | JVASP-158017 | 4.52 4.52 8.81
90 90 90
Ba 0.500 0.000 0.335
Ba 0.000 0.500 0.665
Cu 0.000 0.000 0.000
Te 0.000 0.500 0.148
Te 0.500 0.000 0.852
F 0.000 0.000 0.500
F 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: DyAsPd.
The XRD pattern shows main peaks at: 24.3°(0.1), 33.4°(0.43), 33.8°(0.69), 35.3°(1.0), 36.1°(0.3), 39.9°(0.16), 40.4°(0.48), 42.5°(0.25), 43.9°(0.4), 44.7°(0.19), 52.7°(0.09), 56.6°(0.11), 58.1°(0.18), 59.5°(0.09), 60.8°(0.09), 64.4°(0.12), 65.4°(0.22), 71.5°(0.12), 75.0°(0.1), 76.8°(0.... | JVASP-171068 | 4.13 7.07 7.97
90 90 90
Dy 0.750 0.968 0.193
Dy 0.750 0.468 0.307
Dy 0.250 0.032 0.807
Dy 0.250 0.532 0.693
As 0.750 0.254 0.620
As 0.750 0.754 0.880
As 0.250 0.746 0.380
As 0.250 0.246 0.120
Pd 0.750 0.856 0.563
Pd 0.750 0.356 0.937
Pd 0.250 0.144 0.437
Pd 0.250 0.644 0.063 |
Below is a description of a material. | The chemical formula is: Mg5MnSb4.
The XRD pattern shows main peaks at: 6.1°(0.05), 22.6°(0.4), 24.5°(0.29), 25.8°(1.0), 33.6°(0.6), 39.7°(0.61), 47.2°(0.28), 48.0°(0.18), 53.0°(0.16), 64.0°(0.15), 68.2°(0.14), 72.1°(0.1), 77.5°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-99963 | 4.54 4.54 14.52
90 90 120
Mg 0.667 0.333 0.998
Mg 0.667 0.333 0.503
Mg 0.000 0.000 0.184
Mg 0.333 0.667 0.812
Mg 0.333 0.667 0.316
Mn 0.000 0.000 0.687
Sb 0.000 0.000 0.883
Sb 0.000 0.000 0.388
Sb 0.333 0.667 0.616
Sb 0.333 0.667 0.112 |
Below is a description of a material. | The chemical formula is: SrCuSi.
The XRD pattern shows main peaks at: 25.0°(0.07), 26.8°(0.1), 31.7°(1.0), 39.0°(0.17), 44.0°(0.36), 55.2°(0.18), 60.2°(0.27), 73.2°(0.17), 80.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-107246 | 4.12 4.12 9.24
90 90 120
Sr 0.000 0.000 0.000
Sr 0.000 0.000 0.500
Cu 0.333 0.667 0.750
Cu 0.667 0.333 0.250
Si 0.333 0.667 0.250
Si 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: Al2Ru.
The XRD pattern shows main peaks at: 24.0°(0.89), 29.9°(0.44), 37.6°(0.29), 39.8°(1.0), 40.8°(0.46), 43.3°(0.78), 44.3°(0.16), 44.9°(0.09), 49.7°(0.52), 62.2°(0.07), 66.2°(0.21), 69.8°(0.18), 73.5°(0.16), 76.0°(0.14), 77.1°(0.13), 81.1°(0.06), 82.3°(0.11).
Generate atomic structure descr... | JVASP-7681 | 4.69 4.69 5.02
103 103 119
Al 0.796 0.204 0.750
Al 0.454 0.546 0.750
Al 0.204 0.796 0.250
Al 0.546 0.454 0.250
Ru 0.125 0.875 0.750
Ru 0.875 0.125 0.250 |
Below is a description of a material. | The chemical formula is: Tb3CaMn4O12.
The XRD pattern shows main peaks at: 11.7°(0.09), 20.5°(0.06), 23.2°(0.12), 26.1°(0.24), 32.3°(0.2), 33.3°(1.0), 33.9°(0.23), 34.5°(0.12), 40.4°(0.06), 41.6°(0.09), 43.0°(0.08), 47.5°(0.21), 48.1°(0.15), 49.1°(0.12), 54.0°(0.15), 58.3°(0.07), 59.2°(0.08), 60.2°(0.3), 65.0°(0.08), 6... | JVASP-146487 | 7.56 5.29 5.54
90 90 90
Tb 0.500 0.016 0.065
Tb 0.000 0.516 0.434
Tb 0.000 0.985 0.936
Ca 0.500 0.487 0.557
Mn 0.252 0.002 0.501
Mn 0.748 0.499 0.997
Mn 0.748 0.002 0.501
Mn 0.252 0.499 0.997
O 0.805 0.703 0.703
O 0.199 0.798 0.202
O 0.195 0.703 0.703
O 0.801 0.798 0.202
O 0.705 0.296 0.294
O 0.500 0.914 0.471
O 0.000 ... |
Below is a description of a material. | The chemical formula is: HoEr3.
The XRD pattern shows main peaks at: 29.6°(0.07), 30.7°(0.39), 31.9°(0.34), 33.7°(1.0), 38.3°(0.24), 50.6°(0.1), 52.5°(0.25), 62.0°(0.06), 62.7°(0.29), 63.8°(0.15), 87.1°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-123209 | 3.49 3.49 11.23
90 90 120
Ho 0.000 0.000 0.000
Er 0.333 0.667 0.250
Er 0.000 0.000 0.500
Er 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: Sr3S.
The XRD pattern shows main peaks at: 19.7°(0.09), 28.4°(0.25), 29.8°(1.0), 37.2°(0.24), 47.5°(0.25), 51.2°(0.2), 53.7°(0.09), 61.9°(0.12), 62.6°(0.22), 71.8°(0.07), 77.4°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-185523 | 4.83 4.83 7.14
109 109 90
Sr 0.250 0.750 0.500
Sr 0.750 0.250 0.500
Sr 0.500 0.500 -0.000
S 0.000 -0.000 -0.000 |
Below is a description of a material. | The chemical formula is: TbSiPt.
The XRD pattern shows main peaks at: 27.0°(0.66), 32.8°(0.05), 34.2°(0.31), 35.0°(1.0), 38.2°(0.08), 40.2°(0.18), 41.8°(0.5), 45.6°(0.08), 50.5°(0.1), 55.7°(0.17), 58.0°(0.05), 59.5°(0.12), 63.4°(0.05), 67.5°(0.24), 68.7°(0.07), 72.1°(0.1), 75.3°(0.11), 76.5°(0.07), 79.0°(0.06).
Generat... | JVASP-21460 | 4.31 7.05 7.49
90 90 90
Tb 0.750 0.504 0.800
Tb 0.250 0.996 0.300
Tb 0.750 0.004 0.700
Tb 0.250 0.496 0.200
Si 0.250 0.814 0.912
Si 0.250 0.314 0.588
Si 0.750 0.186 0.088
Si 0.750 0.686 0.412
Pt 0.250 0.701 0.585
Pt 0.250 0.201 0.915
Pt 0.750 0.799 0.085
Pt 0.750 0.299 0.415 |
Below is a description of a material. | The chemical formula is: LiMnSiO4.
The XRD pattern shows main peaks at: 19.5°(0.52), 22.0°(0.23), 24.2°(0.3), 26.3°(0.18), 32.5°(0.39), 34.9°(1.0), 37.2°(0.38), 43.9°(0.27), 44.9°(0.13), 49.6°(0.25), 51.0°(0.05), 54.2°(0.12), 59.6°(0.2), 61.1°(0.1), 64.6°(0.35), 67.5°(0.11), 68.1°(0.1), 69.4°(0.06), 72.2°(0.11).
Genera... | JVASP-42158 | 4.89 4.89 6.23
90 90 68
Li 0.327 0.327 0.750
Li 0.673 0.673 0.250
Mn 0.000 0.000 0.000
Mn 0.000 0.000 0.500
Si 0.347 0.347 0.250
Si 0.653 0.653 0.750
O 0.287 0.764 0.750
O 0.236 0.713 0.250
O 0.232 0.232 0.034
O 0.232 0.232 0.466
O 0.768 0.768 0.534
O 0.768 0.768 0.966
O 0.764 0.287 0.750
O 0.713 0.236 0.250 |
Below is a description of a material. | The chemical formula is: Pr3NbSb5.
The XRD pattern shows main peaks at: 28.5°(0.12), 32.0°(0.79), 32.5°(0.86), 34.2°(1.0), 41.9°(0.15), 47.9°(0.29), 50.3°(0.12), 52.7°(0.19), 59.0°(0.17), 63.6°(0.08), 68.9°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-137648 | 9.55 9.55 6.27
90 90 120
Pr 0.619 0.000 0.250
Pr 0.381 0.000 0.750
Pr -0.000 0.619 0.250
Pr -0.000 0.381 0.750
Pr 0.381 0.381 0.250
Pr 0.619 0.619 0.750
Nb 0.000 0.000 0.000
Nb 0.000 0.000 0.500
Sb 0.667 0.333 0.000
Sb 0.333 0.667 0.000
Sb 0.258 0.258 0.750
Sb 0.742 0.742 0.250
Sb 0.258 0.000 0.250
Sb 0.000 0.258 0.250... |
Below is a description of a material. | The chemical formula is: Li8I.
The XRD pattern shows main peaks at: 4.4°(1.0), 8.9°(0.26), 13.3°(0.1), 17.8°(0.06), 29.5°(0.1), 30.6°(0.09), 32.2°(0.08), 34.4°(0.08), 37.0°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-130682 | 3.53 3.53 19.91
90 90 120
Li 0.000 0.000 0.208
Li 0.000 0.000 0.017
Li 0.333 0.667 0.441
Li 0.667 0.333 0.554
Li 0.667 0.333 0.329
Li 0.000 0.000 0.779
Li 0.333 0.667 0.892
Li 0.333 0.667 0.667
I 0.667 0.333 0.113 |
Below is a description of a material. | The chemical formula is: Pm3Hg.
The XRD pattern shows main peaks at: 29.4°(0.24), 32.6°(0.27), 33.7°(1.0), 44.5°(0.17), 52.2°(0.21), 58.9°(0.22), 62.9°(0.23), 63.6°(0.17), 82.6°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-110847 | 7.01 7.01 5.50
90 90 120
Pm 0.174 0.349 0.250
Pm 0.651 0.826 0.250
Pm 0.174 0.826 0.250
Pm 0.826 0.651 0.750
Pm 0.349 0.174 0.750
Pm 0.826 0.174 0.750
Hg 0.333 0.667 0.750
Hg 0.667 0.333 0.250 |
Below is a description of a material. | The chemical formula is: SiPt3.
The XRD pattern shows main peaks at: 22.3°(0.12), 22.8°(0.09), 32.1°(0.44), 36.4°(0.41), 39.7°(1.0), 43.1°(0.53), 45.6°(0.3), 46.5°(0.22), 52.4°(0.22), 59.7°(0.2), 67.2°(0.15), 70.3°(0.11), 71.9°(0.15), 72.5°(0.06), 74.8°(0.18), 77.1°(0.2), 80.3°(0.14), 82.6°(0.08), 87.9°(0.12).
Generate... | JVASP-91690 | 3.98 5.52 5.52
90 90 90
Si 0.500 0.500 0.000
Si 0.500 0.000 0.500
Pt 0.000 0.318 0.818
Pt 0.000 0.682 0.182
Pt 0.000 0.182 0.318
Pt 0.000 0.818 0.682
Pt 0.500 0.500 0.500
Pt 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: NaErS2.
The XRD pattern shows main peaks at: 13.4°(0.88), 26.6°(0.44), 27.0°(0.12), 27.7°(0.32), 31.9°(1.0), 34.8°(0.17), 41.5°(0.19), 45.3°(0.36), 46.2°(0.35), 48.3°(0.21), 55.7°(0.06), 57.2°(0.17), 66.7°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-1447 | 6.98 6.98 6.98
32 32 32
Na 0.500 0.500 0.500
Er 0.000 0.000 0.000
S 0.743 0.743 0.743
S 0.257 0.257 0.257 |
Below is a description of a material. | The chemical formula is: PaGa2Pd2.
The XRD pattern shows main peaks at: 14.8°(0.16), 29.9°(0.07), 31.9°(1.0), 35.5°(0.93), 44.3°(0.63), 45.9°(0.5), 57.0°(0.33), 59.0°(0.06), 62.2°(0.08), 65.7°(0.37), 66.9°(0.14), 76.1°(0.12), 78.1°(0.21), 80.6°(0.14), 83.8°(0.09).
Generate atomic structure description with lattice leng... | JVASP-155514 | 6.59 6.59 6.59
145 145 50
Pa 0.000 0.000 0.000
Ga 0.750 0.250 0.500
Ga 0.250 0.750 0.500
Pd 0.391 0.391 0.000
Pd 0.609 0.609 0.000 |
Below is a description of a material. | The chemical formula is: NaNO2.
The XRD pattern shows main peaks at: 30.2°(1.0), 32.5°(0.46), 36.5°(0.09), 44.8°(0.13), 45.2°(0.3), 51.8°(0.15), 53.3°(0.09), 53.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109260 | 3.53 5.43 5.52
90 90 90
Na 0.751 0.750 0.203
Na 0.249 0.250 0.797
N 0.751 0.750 0.657
N 0.249 0.250 0.343
O 0.251 0.053 0.217
O 0.251 0.447 0.217
O 0.749 0.947 0.783
O 0.749 0.553 0.783 |
Below is a description of a material. | The chemical formula is: BeCrCl.
The XRD pattern shows main peaks at: 14.0°(0.5), 28.1°(0.22), 32.5°(1.0), 35.6°(0.2), 42.8°(0.19), 43.5°(0.25), 46.7°(0.32), 48.9°(0.07), 54.7°(0.35), 55.4°(0.12), 65.1°(0.2), 68.1°(0.09), 77.5°(0.12), 83.9°(0.13).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-138105 | 2.75 2.75 6.34
90 90 90
Be 0.000 0.000 0.318
Cr 0.000 0.000 0.660
Cl 0.000 0.000 0.019 |
Below is a description of a material. | The chemical formula is: V3W.
The XRD pattern shows main peaks at: 20.8°(0.21), 23.1°(0.35), 31.2°(0.16), 36.1°(0.11), 37.9°(0.1), 42.0°(1.0), 42.4°(0.24), 43.5°(0.06), 47.2°(0.05), 53.1°(0.08), 56.9°(0.06), 61.1°(0.15), 65.9°(0.05), 76.5°(0.23), 77.3°(0.15).
Generate atomic structure description with lattice lengths, ... | JVASP-187357 | 3.05 4.32 5.02
115 107 90
W -0.000 0.917 -0.000
V 0.250 0.667 0.500
V 0.500 0.417 0.000
V 0.750 0.166 0.500 |
Below is a description of a material. | The chemical formula is: ErNiO3.
The XRD pattern shows main peaks at: 23.6°(0.17), 24.4°(0.12), 26.6°(0.35), 32.2°(0.18), 34.2°(1.0), 34.9°(0.27), 40.7°(0.07), 43.1°(0.09), 44.2°(0.11), 48.2°(0.15), 49.9°(0.39), 54.1°(0.22), 60.6°(0.07), 62.2°(0.3), 65.9°(0.11), 76.9°(0.06).
Generate atomic structure description with l... | JVASP-143616 | 5.56 5.14 8.93
54 90 90
Er 0.580 0.728 0.750
Er 0.920 0.728 0.250
Er 0.420 0.272 0.250
Er 0.080 0.272 0.750
Ni 0.500 0.500 0.500
Ni 0.000 0.500 -0.000
Ni 0.500 0.000 0.000
Ni 0.000 -0.000 0.500
O 0.805 0.242 0.948
O 0.695 0.242 0.448
O 0.305 0.362 0.948
O 0.195 0.362 0.448
O 0.695 0.638 0.052
O 0.532 0.858 0.250
O 0.46... |
Below is a description of a material. | The chemical formula is: FeCO3.
The XRD pattern shows main peaks at: 26.1°(0.49), 34.4°(1.0), 40.0°(0.22), 44.6°(0.21), 48.4°(0.21), 53.7°(0.12), 56.8°(0.33), 57.7°(0.16), 64.5°(0.15), 69.0°(0.13), 72.6°(0.18), 86.2°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-151352 | 5.34 5.34 5.34
49 49 49
Fe 0.000 0.000 0.000
Fe 0.500 0.500 0.500
C 0.750 0.750 0.750
C 0.250 0.250 0.250
O 0.750 0.039 0.461
O 0.039 0.461 0.750
O 0.461 0.750 0.039
O 0.250 0.961 0.539
O 0.961 0.539 0.250
O 0.539 0.250 0.961 |
Below is a description of a material. | The chemical formula is: HfBeCd2.
The XRD pattern shows main peaks at: 23.3°(0.24), 26.9°(0.23), 38.4°(1.0), 45.4°(0.13), 47.6°(0.07), 55.5°(0.19), 61.0°(0.05), 62.7°(0.08), 69.5°(0.34), 82.4°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-74541 | 4.68 4.68 4.68
119 119 90
Hf 0.500 0.500 0.000
Be 0.750 0.250 0.500
Cd 0.000 0.000 0.000
Cd 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: Th3Be.
The XRD pattern shows main peaks at: 18.4°(0.31), 26.1°(0.25), 32.2°(1.0), 37.3°(0.53), 41.9°(0.16), 46.1°(0.12), 53.8°(0.38), 57.3°(0.07), 60.8°(0.05), 64.1°(0.44), 67.3°(0.13), 73.5°(0.06), 79.5°(0.06), 88.4°(0.2).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-37366 | 4.82 4.82 4.82
90 90 90
Th 0.000 0.500 0.500
Th 0.500 0.000 0.500
Th 0.500 0.500 0.000
Be 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BaDy2NiO5.
The XRD pattern shows main peaks at: 25.0°(0.09), 28.1°(0.33), 31.0°(0.31), 32.5°(1.0), 40.2°(0.14), 42.5°(0.09), 44.6°(0.16), 46.5°(0.16), 48.7°(0.15), 53.3°(0.06), 56.1°(0.22), 57.0°(0.21), 58.8°(0.16), 64.5°(0.06), 68.1°(0.07), 72.7°(0.1), 80.6°(0.08), 83.2°(0.06), 84.8°(0.06).
Ge... | JVASP-150648 | 6.67 6.67 6.67
147 128 62
Ba 0.000 0.000 0.000
Dy 0.702 0.202 0.500
Dy 0.298 0.798 0.500
Ni 0.500 0.500 0.000
O 0.591 0.350 0.241
O 0.110 0.350 0.759
O 0.890 0.650 0.241
O 0.409 0.650 0.759
O 0.500 0.000 0.500 |
Below is a description of a material. | The chemical formula is: SnClF.
The XRD pattern shows main peaks at: 10.9°(0.41), 16.2°(1.0), 19.6°(0.42), 23.0°(0.42), 25.5°(0.24), 27.4°(0.09), 32.7°(0.17), 34.6°(0.11), 36.7°(0.25), 37.1°(0.17), 38.4°(0.17), 40.7°(0.14), 47.2°(0.09), 47.8°(0.08), 50.3°(0.14), 50.8°(0.07), 52.9°(0.08), 54.2°(0.06), 59.1°(0.08), 63.8°... | JVASP-136350 | 5.47 5.47 8.12
90 90 90
Sn 0.000 0.000 -0.004
Cl 0.000 0.000 0.304
F 0.000 0.000 0.744 |
Below is a description of a material. | The chemical formula is: LiCaSi2.
The XRD pattern shows main peaks at: 14.0°(0.48), 22.4°(0.43), 27.6°(0.4), 31.1°(0.14), 32.6°(1.0), 33.8°(0.34), 34.6°(0.4), 35.0°(0.14), 36.5°(0.98), 38.1°(0.23), 41.7°(0.23), 42.7°(0.4), 47.8°(0.49), 52.1°(0.1), 56.1°(0.09), 59.9°(0.14), 62.7°(0.1), 64.3°(0.15), 66.1°(0.17), 69.5°(0.... | JVASP-154246 | 3.80 7.92 10.61
90 90 90
Li 0.250 0.999 0.388
Li 0.750 0.501 0.888
Li 0.750 0.001 0.612
Li 0.250 0.499 0.112
Ca 0.250 0.133 0.864
Ca 0.750 0.367 0.364
Ca 0.750 0.867 0.136
Ca 0.250 0.633 0.636
Si 0.250 0.230 0.568
Si 0.750 0.270 0.068
Si 0.750 0.770 0.432
Si 0.250 0.730 0.932
Si 0.250 0.666 0.325
Si 0.750 0.834 0.825
S... |
Below is a description of a material. | The chemical formula is: Mg3SbO4.
The XRD pattern shows main peaks at: 19.3°(0.79), 27.4°(0.61), 33.8°(0.5), 39.2°(1.0), 44.1°(0.35), 48.5°(0.27), 56.7°(0.55), 60.4°(0.17), 64.1°(0.12), 67.6°(0.24), 71.1°(0.18), 74.4°(0.07), 77.8°(0.13), 84.3°(0.09), 87.5°(0.11).
Generate atomic structure description with lattice lengt... | JVASP-90636 | 4.60 4.60 4.60
90 90 90
Mg 0.000 0.500 0.500
Mg 0.500 0.000 0.500
Mg 0.500 0.500 0.000
Sb 0.000 0.000 0.000
O 0.500 0.000 0.000
O 0.500 0.500 0.500
O 0.000 0.000 0.500
O 0.000 0.500 0.000 |
Below is a description of a material. | The chemical formula is: ClO7.
The XRD pattern shows main peaks at: 18.8°(0.46), 23.6°(0.87), 25.4°(0.14), 26.1°(0.16), 36.7°(0.32), 38.2°(1.0), 38.8°(0.21), 39.4°(0.59), 43.7°(0.12), 48.2°(0.19), 53.7°(0.17), 61.6°(0.14), 67.9°(0.08), 71.9°(0.1), 75.8°(0.07).
Generate atomic structure description with lattice lengths,... | JVASP-132374 | 4.16 5.14 5.14
71 70 70
Cl 0.794 0.293 0.786
O 0.204 0.212 0.709
O 0.165 0.716 0.221
O 0.835 0.779 0.284
O 0.817 0.219 0.219
O 0.184 0.781 0.781
O 0.150 0.154 0.155
O 0.851 0.845 0.845 |
Below is a description of a material. | The chemical formula is: K2CdSn.
The XRD pattern shows main peaks at: 13.2°(0.48), 16.4°(1.0), 19.1°(0.65), 26.9°(0.42), 30.3°(0.96), 30.7°(0.62), 32.6°(0.41), 33.2°(0.23), 34.9°(0.53), 35.5°(0.26), 38.8°(0.67), 45.8°(0.26), 48.9°(0.37), 49.7°(0.12), 50.5°(0.22), 52.1°(0.14), 55.0°(0.14), 63.0°(0.19), 67.4°(0.15), 76.0... | JVASP-91557 | 6.47 6.87 6.87
103 90 90
K 0.250 0.686 0.023
K 0.750 0.977 0.314
K 0.250 0.033 0.676
K 0.750 0.324 0.967
Cd 0.500 0.505 0.495
Cd 0.000 0.505 0.495
Sn 0.250 0.234 0.224
Sn 0.750 0.776 0.766 |
Below is a description of a material. | The chemical formula is: TbMgIn.
The XRD pattern shows main peaks at: 13.6°(0.11), 19.1°(0.12), 23.7°(0.18), 27.4°(0.25), 30.6°(0.53), 33.6°(1.0), 36.5°(0.16), 38.7°(0.23), 41.6°(0.24), 48.1°(0.1), 48.4°(0.11), 54.5°(0.18), 58.1°(0.09), 63.7°(0.1), 66.8°(0.13).
Generate atomic structure description with lattice lengths... | JVASP-172015 | 4.65 7.52 7.52
120 90 90
Tb -0.000 0.433 0.433
Tb -0.000 -0.000 0.567
Tb 0.000 0.567 -0.000
Mg 0.500 0.758 0.758
Mg 0.500 0.000 0.242
Mg 0.500 0.242 0.000
In 0.500 0.667 0.333
In 0.500 0.333 0.667
In 0.000 0.000 -0.000 |
Below is a description of a material. | The chemical formula is: DyZn2.
The XRD pattern shows main peaks at: 23.2°(0.2), 33.6°(0.13), 34.6°(1.0), 40.6°(0.26), 41.1°(0.5), 51.9°(0.09), 54.5°(0.23), 55.1°(0.09), 57.6°(0.07), 66.9°(0.08), 68.2°(0.13), 69.9°(0.12), 70.6°(0.09), 74.2°(0.08), 75.0°(0.05).
Generate atomic structure description with lattice lengths,... | JVASP-148958 | 5.63 5.63 5.63
133 102 95
Dy 0.225 0.475 0.750
Dy 0.775 0.525 0.250
Zn 0.796 0.834 0.962
Zn 0.372 0.834 0.538
Zn 0.628 0.166 0.462
Zn 0.204 0.166 0.038 |
Below is a description of a material. | The chemical formula is: Pr5Ru2O12.
The XRD pattern shows main peaks at: 26.3°(1.0), 27.5°(0.99), 29.0°(0.12), 29.7°(0.15), 31.1°(0.18), 31.8°(0.56), 33.2°(0.16), 33.8°(0.11), 38.7°(0.22), 39.6°(0.12), 44.2°(0.44), 47.1°(0.23), 50.2°(0.1), 50.7°(0.12), 51.4°(0.15), 53.7°(0.27), 54.8°(0.23), 57.7°(0.12), 61.7°(0.1), 79.... | JVASP-86535 | 6.01 7.11 7.72
105 90 114
Pr 0.307 0.614 0.643
Pr 0.693 0.386 0.357
Pr 0.691 0.381 0.833
Pr 0.309 0.619 0.167
Pr 0.000 0.000 0.500
Ru 0.765 0.000 0.000
Ru 0.235 0.000 0.000
O 0.587 0.683 0.922
O 0.500 0.000 0.170
O 0.595 0.691 0.423
O 0.001 0.002 0.184
O 0.904 0.309 0.577
O 0.405 0.309 0.577
O 0.500 1.000 0.830
O 0.413... |
Below is a description of a material. | The chemical formula is: Er3Os.
The XRD pattern shows main peaks at: 18.7°(0.26), 21.2°(0.34), 30.1°(0.45), 31.2°(0.43), 31.7°(0.68), 32.9°(1.0), 33.5°(0.73), 34.9°(0.79), 35.2°(0.47), 35.7°(0.94), 37.3°(0.41), 39.1°(0.6), 39.7°(0.56), 40.6°(0.24), 41.0°(0.42), 50.1°(0.47), 52.1°(0.28), 57.1°(0.31), 61.3°(0.29), 62.4°(... | JVASP-153444 | 6.22 7.32 8.90
90 90 90
Er 0.834 0.176 0.938
Er 0.334 0.324 0.062
Er 0.166 0.824 0.438
Er 0.666 0.676 0.562
Er 0.166 0.824 0.062
Er 0.666 0.676 0.938
Er 0.834 0.176 0.562
Er 0.334 0.324 0.438
Er 0.374 0.036 0.750
Er 0.874 0.464 0.250
Er 0.626 0.964 0.250
Er 0.126 0.536 0.750
Os 0.540 0.382 0.750
Os 0.040 0.118 0.250
Os... |
Below is a description of a material. | The chemical formula is: MgNbO2.
The XRD pattern shows main peaks at: 17.1°(0.81), 30.0°(0.39), 34.7°(1.0), 43.0°(0.72), 46.5°(0.36), 56.3°(0.45), 62.0°(0.3), 62.4°(0.21), 65.2°(0.08), 70.4°(0.07), 73.4°(0.36), 81.2°(0.1), 88.4°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-139418 | 2.98 2.98 5.20
90 90 90
Mg 0.000 0.000 0.238
Nb 0.500 0.500 0.748
O 0.000 0.000 0.842
O 0.500 0.500 0.172 |
Below is a description of a material. | The chemical formula is: PrMn7O12.
The XRD pattern shows main peaks at: 16.8°(0.17), 33.9°(1.0), 38.1°(0.14), 48.8°(0.28), 60.8°(0.48), 71.4°(0.12), 81.5°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-59594 | 6.47 6.47 6.47
109 109 109
Pr 0.000 0.000 0.000
Mn 0.000 0.500 0.500
Mn 0.500 0.000 0.500
Mn 0.500 0.500 0.500
Mn -0.000 0.000 0.500
Mn 0.000 0.500 -0.000
Mn 0.500 -0.000 1.000
Mn 0.500 0.500 -0.000
O 0.132 0.307 0.824
O 0.483 0.307 0.176
O 0.176 0.868 0.693
O 0.693 0.824 0.517
O 0.307 0.176 0.483
O 0.693 0.176 0.868
O... |
Below is a description of a material. | The chemical formula is: U3Si2C2.
The XRD pattern shows main peaks at: 24.9°(1.0), 29.0°(0.18), 31.5°(0.35), 34.7°(0.87), 36.0°(0.82), 44.8°(0.2), 47.6°(0.48), 49.9°(0.29), 60.2°(0.25), 63.0°(0.34), 65.5°(0.08), 73.2°(0.1), 83.6°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-18503 | 3.66 3.66 8.90
101 101 90
U 0.826 0.826 0.653
U 0.174 0.174 0.347
U 0.000 0.000 0.000
Si 0.584 0.584 0.168
Si 0.416 0.416 0.832
C 0.695 0.695 0.391
C 0.305 0.305 0.609 |
Below is a description of a material. | The chemical formula is: Zr5Sn3.
The XRD pattern shows main peaks at: 12.0°(0.11), 30.9°(0.2), 32.1°(0.24), 33.2°(0.08), 35.7°(1.0), 36.5°(0.51), 37.5°(0.71), 39.5°(0.09), 45.3°(0.09), 47.1°(0.2), 53.4°(0.15), 56.6°(0.09), 58.1°(0.23), 64.3°(0.09), 71.8°(0.17), 76.3°(0.11).
Generate atomic structure description with la... | JVASP-154657 | 8.52 8.52 5.80
90 90 120
Zr 0.667 0.333 0.000
Zr 0.333 0.667 0.500
Zr 0.333 0.667 0.000
Zr 0.667 0.333 0.500
Zr -0.000 0.753 0.250
Zr 0.247 0.247 0.250
Zr 0.753 0.000 0.250
Zr 0.000 0.247 0.750
Zr 0.753 0.753 0.750
Zr 0.247 0.000 0.750
Sn -0.000 0.391 0.250
Sn 0.609 0.609 0.250
Sn 0.391 0.000 0.250
Sn 0.000 0.609 0.750... |
Below is a description of a material. | The chemical formula is: SrAuO2.
The XRD pattern shows main peaks at: 17.9°(0.29), 24.5°(0.18), 25.0°(0.13), 30.5°(1.0), 30.9°(0.86), 35.3°(0.8), 36.3°(0.41), 50.2°(0.14), 51.5°(0.57), 60.1°(0.32), 60.8°(0.26), 61.7°(0.16), 63.5°(0.13), 64.4°(0.15), 74.6°(0.07).
Generate atomic structure description with lattice length... | JVASP-36837 | 3.64 6.10 6.10
108 89 89
Sr -0.000 0.500 0.000
Sr -0.000 0.000 0.500
Au 0.500 0.000 -0.000
Au 0.500 0.500 0.500
O 0.500 0.293 0.707
O 0.500 0.707 0.293
O 0.224 0.248 0.248
O 0.776 0.752 0.752 |
Below is a description of a material. | The chemical formula is: Li2MnF4.
The XRD pattern shows main peaks at: 14.5°(1.0), 29.3°(0.15), 31.2°(0.07), 36.2°(0.14), 40.6°(0.07), 43.3°(0.12), 44.6°(0.07), 53.2°(0.06), 55.5°(0.08), 61.9°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-48001 | 3.25 8.61 8.62
90 90 90
Li 0.000 0.258 0.988
Li 0.000 0.235 0.488
Li 0.000 0.758 0.012
Li 0.000 0.735 0.512
Mn 0.500 0.996 0.250
Mn 0.500 0.496 0.750
F 0.000 0.110 0.136
F 0.500 0.170 0.423
F 0.500 0.323 0.923
F 0.000 0.382 0.636
F 0.000 0.610 0.864
F 0.500 0.670 0.577
F 0.500 0.823 0.077
F 0.000 0.882 0.364 |
Below is a description of a material. | The chemical formula is: PtC.
The XRD pattern shows main peaks at: 31.8°(0.97), 45.5°(1.0), 56.6°(0.28), 66.3°(0.15), 75.4°(0.38), 84.1°(0.32).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-36039 | 2.82 2.82 2.82
90 90 90
Pt 0.000 0.000 0.000
C 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: VGaAs.
The XRD pattern shows main peaks at: 24.9°(0.38), 28.8°(0.11), 41.1°(1.0), 48.7°(0.2), 59.6°(0.18), 65.6°(0.08), 75.0°(0.34), 80.4°(0.06), 89.3°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-75575 | 4.39 4.39 4.39
60 60 60
V 0.000 0.000 0.000
Ga 0.250 0.250 0.250
As 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Mg2Cd.
The XRD pattern shows main peaks at: 11.2°(1.0), 20.3°(0.1), 22.5°(0.1), 28.3°(0.15), 32.7°(0.22), 33.3°(0.34), 34.3°(0.27), 36.1°(0.12), 37.1°(0.6), 40.1°(0.09), 48.1°(0.14), 53.7°(0.07), 57.6°(0.06), 60.7°(0.06), 63.2°(0.13), 68.7°(0.07).
Generate atomic structure description with latt... | JVASP-170904 | 3.20 15.81 5.24
90 90 90
Mg -0.000 0.384 0.250
Mg -0.000 0.055 0.250
Mg 0.500 0.445 0.750
Mg 0.500 0.116 0.750
Mg 0.500 0.884 0.250
Mg 0.500 0.555 0.250
Mg 0.000 0.945 0.750
Mg 0.000 0.616 0.750
Cd 0.500 0.217 0.250
Cd 0.000 0.283 0.750
Cd -0.000 0.717 0.250
Cd 0.500 0.783 0.750 |
Below is a description of a material. | The chemical formula is: Sn2ClO2.
The XRD pattern shows main peaks at: 14.6°(0.15), 24.3°(0.27), 29.4°(0.05), 32.1°(1.0), 33.0°(0.36), 44.7°(0.22), 47.3°(0.22), 53.9°(0.07), 56.7°(0.25), 58.3°(0.44), 67.2°(0.08), 69.2°(0.06), 74.5°(0.06), 78.3°(0.16), 86.2°(0.1).
Generate atomic structure description with lattice lengt... | JVASP-179876 | 6.66 6.66 6.66
146 146 48
Sn 0.846 0.846 -0.000
Sn 0.154 0.154 -0.000
Cl 0.500 0.500 0.000
O 0.250 0.750 0.500
O 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: Te3W2Se.
The XRD pattern shows main peaks at: 2.2°(1.0), 4.5°(0.23), 11.2°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28858 | 3.50 3.50 39.57
90 90 120
Te 0.333 0.667 0.704
Te 0.667 0.333 0.047
Te 0.667 0.333 0.423
Te 0.667 0.333 0.141
Te 0.667 0.333 0.516
Te 0.333 0.667 0.611
W 0.333 0.667 0.094
W 0.333 0.667 0.470
W 0.667 0.333 0.282
W 0.667 0.333 0.658
Se 0.333 0.667 0.323
Se 0.333 0.667 0.241 |
Below is a description of a material. | The chemical formula is: K2NaInI6.
The XRD pattern shows main peaks at: 12.8°(0.14), 14.8°(0.53), 25.8°(0.93), 29.9°(1.0), 42.8°(0.71), 50.7°(0.46), 53.1°(0.25), 62.2°(0.12), 70.5°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-107598 | 8.44 8.44 8.44
60 60 60
K 0.750 0.750 0.750
K 0.250 0.250 0.250
Na 0.500 0.500 0.500
In 0.000 0.000 0.000
I 0.755 0.245 0.245
I 0.245 0.245 0.755
I 0.245 0.755 0.755
I 0.245 0.755 0.245
I 0.755 0.245 0.755
I 0.755 0.755 0.245 |
Below is a description of a material. | The chemical formula is: U3Sn4Pt3.
The XRD pattern shows main peaks at: 25.9°(0.15), 34.5°(1.0), 41.5°(0.54).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-141265 | 8.43 8.43 8.43
109 109 109
U 0.875 0.250 0.125
U 0.625 0.750 0.375
U 0.250 0.125 0.875
U 0.750 0.375 0.625
U 0.125 0.875 0.250
U 0.375 0.625 0.750
Sn 0.316 0.316 0.316
Sn 0.000 0.184 0.500
Sn 0.184 0.500 0.000
Sn 0.500 0.000 0.184
Sn 0.816 0.816 0.816
Sn 0.000 0.684 0.500
Sn 0.500 0.000 0.684
Sn 0.684 0.500 0.000
Pt 0.... |
Below is a description of a material. | The chemical formula is: Ga5W2.
The XRD pattern shows main peaks at: 13.7°(0.09), 19.4°(0.35), 21.7°(0.72), 38.5°(0.36), 39.7°(0.77), 40.6°(1.0), 41.9°(0.46), 43.4°(0.2), 45.7°(0.53), 49.0°(0.17), 52.2°(0.08), 53.2°(0.07), 58.8°(0.13), 61.9°(0.07), 64.6°(0.12), 69.0°(0.2), 73.2°(0.07), 75.0°(0.15), 83.2°(0.26), 84.0°(0... | JVASP-121411 | 9.16 9.16 2.72
90 90 90
Ga 0.500 0.000 0.000
Ga 0.000 0.500 0.000
Ga 0.559 0.700 0.000
Ga 0.441 0.300 0.000
Ga 0.059 0.800 0.000
Ga 0.941 0.200 0.000
Ga 0.300 0.559 0.000
Ga 0.700 0.441 0.000
Ga 0.200 0.059 0.000
Ga 0.800 0.941 0.000
W 0.679 0.179 0.500
W 0.321 0.821 0.500
W 0.179 0.321 0.500
W 0.821 0.679 0.500 |
Below is a description of a material. | The chemical formula is: Si.
The XRD pattern shows main peaks at: 28.1°(1.0), 46.8°(0.68), 55.5°(0.41), 68.3°(0.11), 75.4°(0.17), 86.9°(0.23).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-1002 | 3.88 3.88 3.88
60 60 60
Si 0.875 0.875 0.875
Si 0.125 0.125 0.125 |
Below is a description of a material. | The chemical formula is: DyScSb.
The XRD pattern shows main peaks at: 10.9°(0.25), 21.8°(0.3), 29.2°(1.0), 30.1°(0.51), 31.2°(0.62), 33.0°(0.33), 36.7°(0.84), 39.1°(0.37), 41.8°(0.71), 44.6°(0.25), 47.6°(0.15), 52.4°(0.21), 54.2°(0.35), 58.6°(0.25), 60.6°(0.43), 68.6°(0.17), 69.7°(0.12), 70.7°(0.16), 73.0°(0.23), 76.4°... | JVASP-35852 | 4.32 4.32 8.15
90 90 90
Dy 0.500 0.000 0.652
Dy 0.000 0.500 0.348
Sc 0.500 0.500 0.000
Sc 0.000 0.000 0.000
Sb 0.500 0.000 0.267
Sb 0.000 0.500 0.733 |
Below is a description of a material. | The chemical formula is: MnTlCl3.
The XRD pattern shows main peaks at: 17.7°(0.25), 25.1°(1.0), 30.9°(0.55), 35.8°(0.53), 40.2°(0.14), 44.3°(0.47), 51.6°(0.39), 55.0°(0.09), 58.2°(0.21), 61.4°(0.21), 64.4°(0.13), 70.3°(0.25), 76.0°(0.06), 81.5°(0.12), 84.2°(0.09), 87.0°(0.16).
Generate atomic structure description with... | JVASP-56468 | 5.01 5.01 5.01
90 90 90
Mn 0.500 0.500 0.500
Tl 0.000 0.000 0.000
Cl 0.000 0.500 0.500
Cl 0.500 0.500 0.000
Cl 0.500 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Be2FeRu.
The XRD pattern shows main peaks at: 28.3°(0.17), 32.8°(1.0), 47.1°(0.93), 55.9°(0.07), 58.6°(0.23), 68.8°(0.14), 78.3°(0.29), 87.5°(0.28).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64303 | 3.86 3.86 3.86
120 120 89
Be 0.000 0.000 0.000
Be 0.500 0.500 0.000
Fe 0.250 0.750 0.500
Ru 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: Na3F.
The XRD pattern shows main peaks at: 17.1°(0.38), 17.5°(0.43), 18.1°(0.33), 29.8°(0.37), 30.9°(1.0), 31.5°(0.35), 37.6°(0.54), 38.5°(0.53), 48.0°(0.2), 49.1°(0.19), 50.7°(0.16), 51.1°(0.17), 53.1°(0.11), 54.4°(0.14), 54.7°(0.11), 55.3°(0.18), 56.3°(0.1), 61.8°(0.07), 64.5°(0.07), 65.0°(0.... | JVASP-118785 | 3.32 5.81 5.90
116 74 90
Na 0.221 0.070 0.949
Na 0.583 0.688 0.248
Na 0.939 0.369 0.552
F 0.583 0.297 0.247 |
Below is a description of a material. | The chemical formula is: CdPPt2.
The XRD pattern shows main peaks at: 14.6°(0.31), 30.2°(0.35), 37.6°(0.68), 39.9°(1.0), 40.5°(0.11), 44.7°(0.06), 54.2°(0.24), 59.8°(0.11), 61.0°(0.06), 63.3°(0.09), 69.4°(0.39), 72.8°(0.06), 73.9°(0.13), 80.2°(0.07), 84.8°(0.06), 86.0°(0.09).
Generate atomic structure description with ... | JVASP-186183 | 3.38 3.38 6.08
90 90 90
Cd 0.500 0.500 0.607
P 0.000 0.000 0.964
Pt -0.000 -0.000 0.358
Pt 0.500 0.500 0.081 |
Below is a description of a material. | The chemical formula is: SrHgO2.
The XRD pattern shows main peaks at: 13.8°(0.19), 27.2°(0.25), 28.4°(1.0), 32.7°(0.57), 47.3°(0.3), 49.5°(0.06), 56.1°(0.15), 58.7°(0.11), 76.3°(0.13), 78.6°(0.1), 88.0°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-12942 | 3.85 3.85 19.25
90 90 119
Sr 0.329 -0.000 0.167
Sr -0.000 0.329 0.833
Sr 0.671 0.671 0.500
Hg 0.664 0.664 0.000
Hg 0.000 0.336 0.333
Hg 0.336 0.000 0.667
O 0.667 0.662 0.896
O 0.338 0.005 0.563
O 0.995 0.333 0.230
O 0.005 0.338 0.437
O 0.662 0.667 0.104
O 0.333 0.995 0.770 |
Below is a description of a material. | The chemical formula is: RuBrO.
The XRD pattern shows main peaks at: 9.5°(0.29), 16.8°(1.0), 19.3°(0.24), 23.8°(0.47), 25.5°(0.37), 28.8°(0.06), 30.7°(0.19), 33.5°(0.16), 33.9°(0.18), 38.0°(0.26), 39.2°(0.15), 42.9°(0.16), 45.0°(0.07), 48.4°(0.11), 52.0°(0.11), 54.9°(0.1), 58.6°(0.07), 60.8°(0.06), 63.5°(0.12), 76.5°(0... | JVASP-134273 | 5.29 5.29 9.31
90 90 90
Ru 0.000 0.000 0.820
Br 0.000 0.000 0.220
O 0.000 0.000 0.021 |
Below is a description of a material. | The chemical formula is: TiAs.
The XRD pattern shows main peaks at: 8.4°(0.61), 11.9°(1.0), 14.6°(0.8), 16.9°(0.49), 18.9°(0.44), 24.0°(0.21), 25.5°(0.21), 26.9°(0.32), 28.2°(0.33), 30.6°(0.08), 34.2°(0.08), 35.3°(0.1), 36.0°(0.13), 37.3°(0.13), 38.1°(0.12), 39.4°(0.13), 42.0°(0.08), 43.8°(0.16), 44.9°(0.08), 52.1°(0.0... | JVASP-135689 | 7.41 7.41 10.58
90 90 90
Ti 0.000 0.000 0.118
As 0.000 0.000 0.882 |
Below is a description of a material. | The chemical formula is: Na2Cu.
The XRD pattern shows main peaks at: 12.1°(1.0), 27.6°(0.53), 31.9°(0.37), 34.2°(0.17), 35.0°(0.55), 36.8°(0.19), 42.7°(0.29), 48.0°(0.46), 49.5°(0.14), 50.7°(0.1), 60.3°(0.08), 61.2°(0.11), 62.6°(0.05), 64.3°(0.06), 69.3°(0.06), 73.6°(0.12), 77.5°(0.09), 78.2°(0.08), 82.7°(0.06).
Genera... | JVASP-118781 | 3.60 2.81 7.32
90 90 90
Na -0.033 0.000 0.718
Na -0.033 0.000 0.282
Cu 0.467 0.000 0.000 |
Below is a description of a material. | The chemical formula is: K2DyAuCl6.
The XRD pattern shows main peaks at: 16.7°(1.0), 23.7°(0.95), 33.8°(0.65), 37.9°(0.5), 41.7°(0.45), 48.6°(0.4), 60.5°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-103174 | 7.50 7.50 7.50
60 60 60
K 0.750 0.750 0.750
K 0.250 0.250 0.250
Dy 0.000 0.000 0.000
Au 0.500 0.500 0.500
Cl 0.754 0.246 0.246
Cl 0.246 0.246 0.754
Cl 0.246 0.754 0.754
Cl 0.246 0.754 0.246
Cl 0.754 0.246 0.754
Cl 0.754 0.754 0.246 |
Below is a description of a material. | The chemical formula is: CrC3.
The XRD pattern shows main peaks at: 18.5°(1.0), 35.3°(0.98), 37.6°(0.69), 40.1°(1.0), 52.5°(0.58), 63.3°(0.34), 66.6°(0.18), 69.6°(0.16), 74.6°(0.09), 76.0°(0.37), 77.7°(0.11), 80.2°(0.05), 86.7°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-125463 | 2.94 2.94 4.79
90 90 120
Cr 0.000 0.000 0.000
C 0.000 0.000 0.500
C 0.667 0.333 0.000
C 0.333 0.667 0.500 |
Below is a description of a material. | The chemical formula is: Ba2GaO.
The XRD pattern shows main peaks at: 20.1°(0.06), 23.2°(0.29), 33.1°(1.0), 40.8°(0.09), 47.5°(0.18), 53.5°(0.13), 59.1°(0.37), 69.4°(0.11), 74.3°(0.06), 79.1°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-179567 | 5.42 5.42 5.42
60 60 60
Ba 0.750 0.750 0.750
Ba 0.250 0.250 0.250
Ga 0.000 -0.000 0.000
O 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: NaMnCl.
The XRD pattern shows main peaks at: 20.3°(0.28), 27.7°(0.72), 34.6°(0.14), 35.5°(1.0), 45.7°(0.96), 57.3°(0.08), 63.8°(0.16), 69.2°(0.23), 71.0°(0.22), 75.2°(0.09), 82.0°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-134525 | 5.05 5.05 3.22
90 90 120
Na 0.667 0.333 0.000
Mn 0.333 0.667 0.000
Cl 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: TaP2.
The XRD pattern shows main peaks at: 17.0°(0.68), 29.6°(0.51), 34.3°(1.0), 46.0°(0.54), 52.5°(0.27), 55.6°(0.19), 61.5°(0.2), 64.3°(0.16), 72.4°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-161649 | 3.48 3.48 5.22
89 90 60
Ta 0.393 0.090 0.612
P 0.060 0.756 0.902
P 0.060 0.756 0.322 |
Below is a description of a material. | The chemical formula is: LiMn2OF3.
The XRD pattern shows main peaks at: 17.4°(0.47), 20.1°(0.34), 28.6°(0.3), 33.7°(1.0), 35.2°(0.06), 40.9°(0.54), 44.7°(0.19), 46.0°(0.06), 50.7°(0.11), 54.0°(0.31), 59.2°(0.52), 62.2°(0.1), 69.9°(0.09), 74.5°(0.07), 77.2°(0.06), 84.3°(0.1), 88.6°(0.06).
Generate atomic structure descr... | JVASP-48822 | 6.24 6.25 6.25
59 90 119
Li 0.502 0.003 0.502
Li 0.858 0.716 0.858
Mn 0.503 0.006 0.990
Mn 0.145 0.290 0.145
Mn 0.503 0.493 0.503
Mn 0.990 0.493 0.503
O 0.729 0.459 0.729
O 0.274 0.547 0.274
F 0.737 0.474 0.251
F 0.737 0.988 0.737
F 0.251 0.988 0.737
F 0.742 0.007 0.265
F 0.265 0.007 0.265
F 0.265 0.530 0.742 |
Below is a description of a material. | The chemical formula is: PrTlO3.
The XRD pattern shows main peaks at: 27.2°(1.0), 38.8°(0.28), 48.0°(0.42), 56.1°(0.18), 63.4°(0.2), 70.3°(0.06), 76.9°(0.23), 89.7°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-50895 | 4.64 4.64 4.64
90 90 90
Pr 0.000 0.000 0.000
Tl 0.500 0.500 0.500
O 0.500 0.000 0.000
O 0.000 0.500 0.000
O 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Rb2TlCuCl6.
The XRD pattern shows main peaks at: 15.0°(0.17), 17.3°(0.26), 24.5°(1.0), 28.9°(0.06), 35.0°(0.63), 43.2°(0.47), 50.3°(0.44), 62.7°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-166167 | 7.26 7.26 7.26
60 60 60
Rb 0.250 0.250 0.250
Rb 0.750 0.750 0.750
Tl -0.000 0.000 -0.000
Cu 0.500 0.500 0.500
Cl 0.263 0.737 0.263
Cl 0.737 0.737 0.263
Cl 0.737 0.263 0.737
Cl 0.737 0.263 0.263
Cl 0.263 0.737 0.737
Cl 0.263 0.263 0.737 |
Below is a description of a material. | The chemical formula is: BeInW2.
The XRD pattern shows main peaks at: 24.6°(0.54), 30.3°(0.05), 39.4°(1.0), 43.3°(0.48), 50.5°(0.27), 62.9°(0.19), 68.6°(0.24), 76.8°(0.27), 84.7°(0.17), 87.3°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-68131 | 4.67 4.67 4.67
126 126 78
Be 0.500 0.500 0.000
In 0.750 0.250 0.500
W 0.000 0.000 0.000
W 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: La2TiCuO6.
The XRD pattern shows main peaks at: 22.2°(0.13), 22.9°(0.07), 25.0°(0.09), 31.3°(0.19), 32.1°(1.0), 33.4°(0.06), 39.1°(0.08), 39.7°(0.09), 45.3°(0.22), 46.7°(0.14), 52.0°(0.1), 56.2°(0.1), 57.1°(0.2), 67.1°(0.06).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-113089 | 5.72 5.60 9.57
54 90 90
La 0.547 0.742 0.750
La 0.047 0.258 0.750
La 0.453 0.258 0.250
La 0.953 0.742 0.250
Ti 0.500 0.500 0.500
Ti 0.000 0.500 0.000
Cu 0.500 0.000 0.000
Cu 0.000 -0.000 0.500
O 0.694 0.260 0.457
O 0.194 0.740 0.043
O 0.717 0.650 0.045
O 0.217 0.350 0.455
O 0.306 0.740 0.543
O 0.477 0.171 0.746
O 0.523... |
Below is a description of a material. | The chemical formula is: TiIrO3.
The XRD pattern shows main peaks at: 23.0°(0.35), 32.8°(1.0), 40.5°(0.27), 47.1°(0.29), 53.0°(0.17), 58.6°(0.36), 68.8°(0.17), 73.6°(0.09), 78.3°(0.17), 82.9°(0.09), 87.5°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-180107 | 3.86 3.86 3.86
90 90 90
Ti 0.500 0.500 0.500
Ir 0.000 0.000 0.000
O 0.000 0.500 0.500
O 0.500 0.000 0.500
O 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: BaH2.
The XRD pattern shows main peaks at: 24.2°(0.33), 26.1°(1.0), 27.6°(0.69), 36.0°(0.25), 40.6°(0.16), 42.8°(0.12), 43.7°(0.09), 46.1°(0.18), 47.0°(0.15), 48.9°(0.17), 51.6°(0.31), 53.7°(0.11), 59.8°(0.05), 64.6°(0.09), 65.3°(0.14), 69.5°(0.06), 71.6°(0.1), 73.4°(0.06), 89.5°(0.08).
Generat... | JVASP-12561 | 4.15 6.82 7.90
90 90 90
Ba 0.250 0.760 0.386
Ba 0.750 0.240 0.614
Ba 0.250 0.260 0.114
Ba 0.750 0.740 0.886
H 0.250 0.530 0.680
H 0.750 0.470 0.320
H 0.250 0.030 0.820
H 0.750 0.970 0.180
H 0.750 0.355 0.929
H 0.250 0.645 0.071
H 0.750 0.855 0.571
H 0.250 0.145 0.429 |
Below is a description of a material. | The chemical formula is: KBa4Mn.
The XRD pattern shows main peaks at: 14.4°(0.56), 23.6°(0.07), 27.8°(1.0), 29.0°(0.78), 33.6°(0.25), 36.8°(0.16), 44.2°(0.36), 48.3°(0.4), 50.7°(0.14), 56.6°(0.13), 57.3°(0.31), 60.2°(0.06), 62.2°(0.08), 67.5°(0.24), 70.7°(0.06), 77.6°(0.07), 78.2°(0.07).
Generate atomic structure descr... | JVASP-64569 | 7.54 7.54 7.54
60 60 60
K 0.250 0.250 0.250
Ba 0.119 0.627 0.627
Ba 0.627 0.627 0.627
Ba 0.627 0.119 0.627
Ba 0.627 0.627 0.119
Mn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Be2GaPd.
The XRD pattern shows main peaks at: 27.9°(1.0), 43.5°(0.8), 44.6°(0.28), 48.9°(0.13), 51.5°(0.23), 59.6°(0.25), 68.3°(0.08), 70.4°(0.13), 73.8°(0.16), 75.9°(0.07), 87.8°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-70283 | 4.49 4.49 4.49
133 133 67
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500
Ga 0.500 0.500 0.000
Pd 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: Ba3Al2Sn2.
The XRD pattern shows main peaks at: 19.7°(0.14), 23.2°(0.14), 25.8°(0.66), 27.1°(1.0), 27.5°(0.77), 31.1°(0.8), 34.2°(0.49), 36.1°(0.38), 36.8°(0.17), 39.0°(0.34), 43.4°(0.17), 44.0°(0.14), 47.4°(0.14), 48.4°(0.34), 50.6°(0.29), 52.9°(0.26), 57.1°(0.17), 59.3°(0.13), 59.7°(0.13), 71... | JVASP-149822 | 10.92 10.92 10.92
155 152 37
Ba 0.183 0.183 0.000
Ba 0.817 0.817 0.000
Ba 0.000 0.500 0.500
Al 0.438 0.938 0.500
Al 0.562 0.062 0.500
Sn 0.363 0.363 0.000
Sn 0.637 0.637 0.000 |
Below is a description of a material. | The chemical formula is: TbTe.
The XRD pattern shows main peaks at: 25.1°(0.33), 33.5°(1.0), 44.1°(0.29), 44.6°(0.1), 51.8°(0.1), 56.5°(0.22), 64.5°(0.18), 74.4°(0.19), 75.0°(0.09), 81.2°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40389 | 4.10 4.10 4.06
90 90 120
Tb 0.667 0.333 0.500
Te 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: CaBr2.
The XRD pattern shows main peaks at: 18.5°(0.23), 26.3°(0.2), 27.7°(1.0), 29.4°(0.31), 36.1°(0.32), 37.5°(0.22), 41.5°(0.16), 45.2°(0.37), 47.2°(0.14), 49.8°(0.07), 51.7°(0.14), 53.0°(0.06), 55.9°(0.14), 57.2°(0.12), 65.1°(0.07), 67.5°(0.07), 72.0°(0.13), 73.1°(0.07), 78.3°(0.07), 79.2°(... | JVASP-149363 | 6.78 6.78 4.35
90 90 90
Ca 0.000 0.000 0.000
Ca 0.500 0.500 0.500
Br 0.301 0.301 0.000
Br 0.699 0.699 0.000
Br 0.199 0.801 0.500
Br 0.801 0.199 0.500 |
Below is a description of a material. | The chemical formula is: LiTaGaOs.
The XRD pattern shows main peaks at: 25.0°(0.58), 41.4°(1.0), 48.9°(0.29), 59.9°(0.17), 75.4°(0.35).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-189204 | 4.37 4.37 4.37
59 60 60
Li 0.500 0.500 0.500
Os -0.000 0.000 -0.000
Ga 0.250 0.250 0.250
Ta 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: K3Ir.
The XRD pattern shows main peaks at: 13.8°(0.46), 21.3°(0.54), 24.0°(0.37), 27.8°(0.27), 32.3°(1.0), 32.7°(0.24), 35.7°(0.09), 40.7°(0.36), 43.5°(0.13), 49.2°(0.18), 54.2°(0.14), 58.2°(0.17), 60.3°(0.21), 63.8°(0.1).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-38429 | 7.41 7.41 5.47
90 90 120
K 0.186 0.372 0.250
K 0.628 0.814 0.250
K 0.186 0.814 0.250
K 0.814 0.628 0.750
K 0.372 0.186 0.750
K 0.814 0.186 0.750
Ir 0.333 0.667 0.750
Ir 0.667 0.333 0.250 |
Below is a description of a material. | The chemical formula is: AcP3.
The XRD pattern shows main peaks at: 15.8°(1.0), 20.3°(0.61), 24.1°(0.96), 25.0°(0.44), 26.7°(0.54), 31.4°(0.87), 32.1°(0.77), 33.1°(0.6), 36.8°(0.25), 38.3°(0.47), 39.3°(0.17), 40.1°(0.42), 41.4°(0.24), 46.5°(0.35), 47.9°(0.24), 54.4°(0.17), 55.4°(0.18), 57.4°(0.16), 61.9°(0.15), 63.9°(0... | JVASP-123548 | 3.91 4.38 5.96
93 109 90
Ac 0.341 -0.013 0.681
P 0.622 0.091 0.244
P 0.114 0.424 0.228
P 0.923 0.498 0.847 |
Below is a description of a material. | The chemical formula is: BaNa2.
The XRD pattern shows main peaks at: 14.1°(0.37), 15.2°(0.24), 16.1°(0.24), 20.8°(0.24), 24.6°(0.82), 27.0°(1.0), 28.5°(0.18), 29.1°(0.83), 29.5°(0.32), 36.8°(0.16), 41.3°(0.22), 43.4°(0.17), 44.8°(0.49), 46.2°(0.25), 48.6°(0.27), 50.5°(0.22), 55.3°(0.19), 58.2°(0.22), 69.8°(0.14), 70.8°... | JVASP-10876 | 7.23 7.23 11.68
90 90 119
Ba 0.667 0.333 0.561
Ba 0.333 0.667 0.061
Ba 0.333 0.667 0.439
Ba 0.667 0.333 0.939
Na 0.831 0.661 0.250
Na 0.661 0.831 0.750
Na 0.169 0.831 0.750
Na 0.831 0.169 0.250
Na 0.000 0.000 0.000
Na 0.000 0.000 0.500
Na 0.169 0.339 0.750
Na 0.339 0.169 0.250 |
Below is a description of a material. | The chemical formula is: Nb4Pb3O13.
The XRD pattern shows main peaks at: 14.3°(0.21), 16.5°(0.14), 27.6°(0.15), 28.8°(1.0), 33.4°(0.42), 36.5°(0.12), 48.0°(0.42), 57.0°(0.43), 59.8°(0.11), 70.2°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-146439 | 7.59 7.59 7.59
59 59 59
Nb 0.503 0.503 0.503
Nb 0.004 0.502 0.502
Nb 0.502 0.502 0.004
Nb 0.502 0.004 0.502
Pb 0.502 0.013 0.013
Pb 0.013 0.013 0.502
Pb 0.013 0.502 0.013
O 0.183 0.552 0.183
O 0.183 0.183 0.552
O 0.560 0.560 0.186
O 0.552 0.183 0.183
O 0.186 0.560 0.560
O 0.427 0.427 0.814
O 0.804 0.439 0.804
O 0.804 0... |
Below is a description of a material. | The chemical formula is: Pd3Pb.
The XRD pattern shows main peaks at: 21.6°(0.09), 30.8°(0.08), 37.9°(1.0), 44.1°(0.48), 49.6°(0.05), 64.1°(0.32), 76.9°(0.35), 81.1°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-126502 | 4.11 4.11 4.11
90 90 90
Pd 0.500 0.500 0.500
Pd 0.000 0.000 0.500
Pd 0.000 0.500 0.000
Pb 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: WNCl.
The XRD pattern shows main peaks at: 9.9°(1.0), 30.2°(0.44), 33.9°(0.49), 37.8°(0.27), 40.5°(0.12), 45.2°(0.16), 52.1°(0.19), 53.2°(0.1), 57.0°(0.06), 61.4°(0.12), 63.7°(0.08), 66.2°(0.06), 68.0°(0.14), 86.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coord... | JVASP-115890 | 9.13 9.13 9.13
22 22 22
W 0.790 0.790 0.790
W 0.210 0.210 0.210
N 0.867 0.867 0.867
N 0.133 0.133 0.133
Cl 0.389 0.389 0.389
Cl 0.611 0.611 0.611 |
Below is a description of a material. | The chemical formula is: BCl.
The XRD pattern shows main peaks at: 26.6°(0.27), 30.3°(1.0), 32.2°(0.47), 32.6°(0.46), 36.2°(0.18), 36.9°(0.28), 38.4°(0.22), 46.3°(0.06), 49.4°(0.11), 50.5°(0.11), 52.3°(0.09), 58.1°(0.06), 59.1°(0.1), 62.0°(0.06), 63.0°(0.08), 66.6°(0.06).
Generate atomic structure description with latt... | JVASP-133750 | 4.97 3.13 5.96
90 84 48
B 0.391 0.469 0.276
B 0.493 0.864 0.376
Cl 0.762 0.589 0.600
Cl 0.122 0.744 0.051 |
Below is a description of a material. | The chemical formula is: CdCoCu3Se4.
The XRD pattern shows main peaks at: 21.7°(0.18), 26.7°(0.93), 38.1°(0.09), 44.2°(1.0), 52.4°(0.43), 64.3°(0.14), 70.9°(0.15), 81.4°(0.32), 87.5°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-100482 | 5.79 5.79 5.79
90 90 90
Cd 0.500 0.500 0.500
Co 0.000 0.000 0.000
Cu 0.000 0.500 0.000
Cu 0.000 0.000 0.500
Cu 0.500 0.000 0.000
Se 0.236 0.236 0.236
Se 0.764 0.764 0.236
Se 0.236 0.764 0.764
Se 0.764 0.236 0.764 |
Below is a description of a material. | The chemical formula is: Se2F.
The XRD pattern shows main peaks at: 20.8°(0.25), 26.0°(0.28), 32.8°(1.0), 35.7°(0.35), 45.2°(0.18), 47.2°(0.3), 48.9°(0.15), 51.3°(0.23), 53.5°(0.08), 58.4°(0.08), 58.9°(0.16), 65.6°(0.05), 68.8°(0.1), 75.5°(0.09), 76.8°(0.07), 81.1°(0.07), 83.2°(0.06), 84.8°(0.05), 87.2°(0.05), 88.0°(0.... | JVASP-123661 | 3.87 4.01 4.29
90 93 121
Se 0.694 0.681 0.514
Se 0.306 -0.014 0.819
F 0.000 0.333 0.167 |
Below is a description of a material. | The chemical formula is: Ni2B.
The XRD pattern shows main peaks at: 37.1°(1.0), 53.4°(0.86), 66.8°(0.23), 78.9°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-189812 | 3.43 3.43 3.43
60 60 60
Ni 0.750 0.750 0.750
Ni 0.250 0.250 0.250
B -0.000 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: ErCuSe2.
The XRD pattern shows main peaks at: 13.8°(0.3), 25.3°(0.1), 28.9°(1.0), 38.0°(0.71), 42.3°(0.06), 44.6°(0.55), 46.9°(0.09), 50.0°(0.27), 54.0°(0.18), 60.0°(0.18), 63.2°(0.11), 69.2°(0.1), 72.6°(0.16), 75.6°(0.09), 77.7°(0.16), 82.2°(0.08), 86.1°(0.11).
Generate atomic structure descri... | JVASP-53462 | 4.06 4.06 6.40
90 90 120
Er 0.000 0.000 0.488
Cu 0.667 0.333 0.874
Se 0.333 0.667 0.756
Se 0.667 0.333 0.254 |
Below is a description of a material. | The chemical formula is: TeOF.
The XRD pattern shows main peaks at: 25.8°(1.0), 28.0°(0.62), 38.4°(0.71), 45.5°(0.46), 53.1°(0.15), 54.3°(0.57), 57.8°(0.08), 61.1°(0.19), 64.3°(0.16), 76.5°(0.19), 79.4°(0.19), 82.3°(0.09), 84.2°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-118333 | 3.98 3.98 3.19
90 90 120
Te 0.667 0.333 0.000
O 0.333 0.667 0.000
F 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ac3Os.
The XRD pattern shows main peaks at: 9.1°(0.27), 18.3°(0.07), 23.7°(0.09), 25.5°(0.5), 27.6°(0.13), 30.1°(1.0), 41.7°(0.42), 44.5°(0.37), 49.5°(0.09), 50.7°(0.13), 52.3°(0.23), 53.2°(0.08), 62.6°(0.13), 66.7°(0.07), 69.0°(0.2), 76.1°(0.07), 78.1°(0.15).
Generate atomic structure descript... | JVASP-124958 | 4.33 4.33 9.69
90 90 120
Ac 0.667 0.333 0.162
Ac 0.000 0.000 0.500
Ac 0.333 0.667 0.838
Os 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: MgV2S4.
The XRD pattern shows main peaks at: 15.0°(0.67), 28.9°(0.71), 35.1°(0.99), 46.1°(0.43), 50.4°(1.0), 62.9°(0.2), 74.1°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-11346 | 7.24 7.24 7.24
59 60 60
Mg 0.875 0.875 0.875
Mg 0.125 0.125 0.125
V 0.500 0.500 0.500
V 0.500 0.500 0.000
V 1.000 0.500 0.500
V 0.500 0.000 0.500
S 0.739 0.739 0.739
S 0.261 0.261 0.717
S 0.261 0.717 0.261
S 0.717 0.261 0.261
S 0.739 0.283 0.739
S 0.283 0.739 0.739
S 0.261 0.261 0.261
S 0.739 0.739 0.283 |
Below is a description of a material. | The chemical formula is: CaBr2.
The XRD pattern shows main peaks at: 18.5°(0.23), 26.3°(0.2), 27.7°(1.0), 29.4°(0.31), 36.1°(0.32), 37.5°(0.22), 41.5°(0.16), 45.2°(0.37), 47.2°(0.14), 49.8°(0.07), 51.7°(0.14), 53.0°(0.06), 55.9°(0.14), 57.2°(0.12), 65.1°(0.07), 67.5°(0.07), 72.0°(0.13), 73.1°(0.07), 78.3°(0.07), 79.2°(... | JVASP-149008 | 6.78 6.78 4.35
90 90 90
Ca 0.000 0.000 0.000
Ca 0.500 0.500 0.500
Br 0.301 0.301 0.000
Br 0.699 0.699 0.000
Br 0.199 0.801 0.500
Br 0.801 0.199 0.500 |
Below is a description of a material. | The chemical formula is: MgH2C3O4.
The XRD pattern shows main peaks at: 14.0°(0.71), 25.3°(0.12), 25.8°(0.62), 27.6°(0.78), 30.7°(1.0), 31.5°(0.6), 34.6°(0.35), 36.2°(0.59), 38.3°(0.31), 39.1°(0.41), 40.2°(0.35), 46.7°(0.25), 47.8°(0.2), 48.3°(0.28), 49.0°(0.16), 49.4°(0.14), 52.1°(0.17), 52.4°(0.21), 57.0°(0.12), 69.1... | JVASP-101929 | 4.71 5.93 6.95
103 108 94
Mg 0.540 0.494 0.181
Mg 0.040 -0.006 0.181
H 0.452 0.184 0.674
H 0.951 0.684 0.674
H 0.626 0.460 0.702
H 0.126 0.960 0.702
C 0.168 0.777 0.685
C 0.668 0.277 0.685
C 0.413 0.784 0.890
C 0.209 0.708 0.474
C 0.709 0.208 0.474
C 0.913 0.284 0.890
O 0.471 0.209 0.314
O 0.956 0.169 0.452
O 0.456 0.6... |
Below is a description of a material. | The chemical formula is: SrTaN.
The XRD pattern shows main peaks at: 13.4°(1.0), 18.6°(0.43), 19.0°(0.21), 23.0°(0.57), 27.0°(0.21), 30.3°(0.2), 33.0°(0.24), 35.8°(0.27), 37.8°(0.07), 40.3°(0.13), 41.0°(0.09), 43.3°(0.16), 45.4°(0.13), 47.0°(0.08), 47.5°(0.19), 49.1°(0.1), 49.8°(0.08), 53.6°(0.13), 58.8°(0.11), 64.1°(0... | JVASP-120345 | 6.60 6.60 4.76
90 90 90
Sr 0.000 0.343 0.000
Ta -0.092 -0.009 0.000
N 0.305 0.001 0.000 |
Below is a description of a material. | The chemical formula is: Na2LiDyCl6.
The XRD pattern shows main peaks at: 15.1°(0.95), 17.5°(1.0), 24.8°(0.42), 29.2°(0.75), 35.4°(0.83), 38.7°(0.34), 39.8°(0.43), 46.5°(0.07), 51.0°(0.49), 53.5°(0.08), 54.3°(0.06), 63.6°(0.18), 74.9°(0.05), 85.7°(0.06).
Generate atomic structure description with lattice lengths, angle... | JVASP-100924 | 7.17 7.17 7.17
60 60 60
Na 0.750 0.750 0.750
Na 0.250 0.250 0.250
Li 0.500 0.500 0.500
Dy 0.000 0.000 0.000
Cl 0.744 0.256 0.256
Cl 0.256 0.256 0.744
Cl 0.256 0.744 0.744
Cl 0.256 0.744 0.256
Cl 0.744 0.256 0.744
Cl 0.744 0.744 0.256 |
Below is a description of a material. | The chemical formula is: LiNiC2O6.
The XRD pattern shows main peaks at: 18.8°(0.96), 19.2°(1.0), 22.4°(0.21), 23.8°(0.57), 29.8°(0.32), 32.0°(0.41), 38.2°(0.1), 39.4°(0.16), 40.0°(0.2), 41.1°(0.11), 41.8°(0.08), 42.2°(0.12), 45.1°(0.09), 46.9°(0.13), 51.6°(0.13), 56.2°(0.08), 57.0°(0.08), 57.6°(0.16), 59.3°(0.11), 62.9... | JVASP-48199 | 4.82 7.67 6.24
90 105 90
Li 0.649 0.047 0.642
Li 0.351 0.547 0.358
Ni 0.002 0.000 0.244
Ni -0.002 0.500 0.756
C 0.135 0.260 0.117
C 0.144 0.244 0.611
C 0.865 0.760 0.883
C 0.856 0.744 0.389
O 0.904 0.255 0.669
O 0.096 0.755 0.331
O 0.243 0.103 0.558
O 0.274 0.394 0.619
O 0.720 0.617 0.874
O 0.221 0.409 0.074
O 0.893 0.... |
Below is a description of a material. | The chemical formula is: MgAuO2.
The XRD pattern shows main peaks at: 14.5°(1.0), 29.3°(0.36), 34.2°(0.65), 35.2°(0.82), 39.3°(0.44), 42.1°(0.2), 44.6°(0.11), 48.9°(0.19), 52.9°(0.28), 60.5°(0.2), 61.6°(0.2), 62.5°(0.15), 66.3°(0.08), 68.6°(0.21), 71.3°(0.05), 72.0°(0.1), 74.5°(0.05), 78.1°(0.12).
Generate atomic struc... | JVASP-115456 | 6.35 6.35 6.35
27 27 27
Mg 0.500 0.500 0.500
Au 0.000 0.000 0.000
O 0.892 0.892 0.892
O 0.108 0.108 0.108 |
Below is a description of a material. | The chemical formula is: Sm5Sb3H.
The XRD pattern shows main peaks at: 28.3°(0.16), 29.7°(0.31), 30.5°(0.16), 33.0°(1.0), 33.8°(0.65), 34.5°(0.85), 49.0°(0.23), 53.1°(0.26), 54.5°(0.15), 58.4°(0.1), 65.7°(0.13), 69.2°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-169210 | 9.19 9.19 6.32
90 90 120
Sm 0.747 0.747 0.250
Sm 0.747 0.000 0.750
Sm -0.000 0.253 0.250
Sm 0.000 0.747 0.750
Sm 0.253 0.253 0.750
Sm 0.253 0.000 0.250
Sm 0.333 0.667 0.500
Sm 0.667 0.333 0.000
Sm 0.667 0.333 0.500
Sm 0.333 0.667 0.000
Sb 0.385 0.000 0.750
Sb 0.385 0.385 0.250
Sb 0.000 0.615 0.250
Sb -0.000 0.385 0.750... |
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