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: TiNi3.
The XRD pattern shows main peaks at: 40.9°(0.08), 42.4°(0.47), 43.5°(0.38), 46.6°(1.0), 53.1°(0.24), 61.3°(0.05), 71.0°(0.09), 74.6°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-154043 | 5.09 5.09 8.32
90 90 120
Ti 0.000 0.000 0.000
Ti 0.000 0.000 0.500
Ti 0.667 0.333 0.250
Ti 0.333 0.667 0.750
Ni -0.000 0.500 0.000
Ni 0.500 0.500 0.000
Ni 0.500 0.000 0.000
Ni -0.000 0.500 0.500
Ni 0.500 0.500 0.500
Ni 0.500 0.000 0.500
Ni 0.171 0.343 0.250
Ni 0.657 0.829 0.250
Ni 0.171 0.829 0.250
Ni 0.829 0.657 0.750... |
Below is a description of a material. | The chemical formula is: Na2NbF6.
The XRD pattern shows main peaks at: 17.2°(0.4), 19.5°(1.0), 24.9°(0.96), 30.4°(0.24), 31.5°(0.52), 36.2°(0.29), 39.7°(0.12), 40.8°(0.18), 43.3°(0.07), 48.1°(0.75), 51.0°(0.25), 54.2°(0.08), 57.5°(0.1), 61.2°(0.29), 67.3°(0.06), 69.1°(0.06), 72.7°(0.06), 80.4°(0.05), 83.6°(0.09).
Gener... | JVASP-10555 | 5.07 5.07 10.30
90 90 90
Na 0.000 0.000 0.334
Na 0.500 0.500 0.834
Na 0.000 0.000 0.666
Na 0.500 0.500 0.166
Nb 0.000 0.000 0.000
Nb 0.500 0.500 0.500
F 0.721 0.721 0.000
F 0.779 0.221 0.500
F 0.221 0.779 0.500
F 0.279 0.279 0.000
F 0.813 0.187 0.851
F 0.687 0.687 0.351
F 0.187 0.813 0.149
F 0.313 0.313 0.351
F 0.313 0... |
Below is a description of a material. | The chemical formula is: ZnAu3.
The XRD pattern shows main peaks at: 21.2°(0.05), 27.4°(0.06), 34.8°(0.1), 35.8°(0.07), 37.0°(0.07), 38.3°(1.0), 39.0°(0.05), 43.1°(0.23), 45.2°(0.28), 51.2°(0.07), 64.2°(0.18), 78.8°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-153829 | 8.86 8.86 5.66
90 90 142
Zn 0.364 0.636 0.000
Zn 0.136 0.864 0.500
Zn 0.636 0.364 0.000
Zn 0.864 0.136 0.500
Au 0.119 0.881 0.000
Au 0.381 0.619 0.500
Au 0.881 0.119 0.000
Au 0.619 0.381 0.500
Au 0.502 0.002 0.250
Au 0.998 0.498 0.750
Au 0.498 0.998 0.750
Au 0.002 0.502 0.250
Au 0.181 0.181 0.319
Au 0.319 0.319 0.819
A... |
Below is a description of a material. | The chemical formula is: Ce3Pt.
The XRD pattern shows main peaks at: 33.7°(1.0), 39.1°(0.49), 56.5°(0.34), 67.4°(0.37), 70.9°(0.11), 84.1°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-129107 | 4.61 4.61 4.61
90 90 90
Ce 0.000 0.500 0.500
Ce 0.500 0.000 0.500
Ce 0.500 0.500 0.000
Pt 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: LuPd3.
The XRD pattern shows main peaks at: 21.9°(0.05), 38.4°(1.0), 44.6°(0.52), 64.9°(0.33), 78.0°(0.39), 82.2°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-79542 | 4.06 4.06 4.06
90 90 90
Lu 0.000 0.000 0.000
Pd 0.500 0.500 0.000
Pd 0.500 0.000 0.500
Pd 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: PbSe2O6.
The XRD pattern shows main peaks at: 16.5°(0.72), 20.1°(0.13), 21.5°(0.12), 22.2°(0.31), 24.0°(0.17), 27.8°(1.0), 33.2°(0.22), 36.5°(0.12), 38.5°(0.2), 40.5°(0.12), 41.4°(0.19), 43.9°(0.09), 45.4°(0.26), 49.2°(0.1), 50.3°(0.11), 54.9°(0.13), 56.3°(0.09), 57.4°(0.1), 58.6°(0.11), 59.4°(... | JVASP-57803 | 4.87 8.85 7.05
90 106 90
Pb 0.500 0.500 0.500
Pb 0.500 0.000 -0.000
Se 0.113 0.655 0.819
Se 0.887 0.345 0.181
Se 0.113 0.845 0.319
Se 0.887 0.155 0.681
O 0.855 0.663 0.587
O 0.770 0.163 0.211
O 0.770 0.337 0.711
O 0.382 0.546 0.774
O 0.618 0.046 0.726
O 0.230 0.837 0.789
O 0.230 0.663 0.289
O 0.145 0.337 0.413
O 0.145 ... |
Below is a description of a material. | The chemical formula is: ThSnRh.
The XRD pattern shows main peaks at: 23.4°(0.09), 27.1°(0.14), 32.0°(1.0), 34.9°(0.95), 36.1°(0.47), 41.2°(0.27), 42.5°(0.13), 43.9°(0.27), 50.0°(0.19), 55.1°(0.27), 58.1°(0.25), 61.8°(0.16), 65.9°(0.27), 68.7°(0.15), 73.2°(0.1), 74.9°(0.11), 75.9°(0.09), 88.1°(0.05).
Generate atomic st... | JVASP-90126 | 4.12 7.59 7.59
120 90 90
Th 0.500 0.589 -0.000
Th 0.500 0.411 0.411
Th 0.500 -0.000 0.589
Sn 0.000 0.251 0.000
Sn 0.000 0.749 0.749
Sn 0.000 1.000 0.251
Rh 0.000 0.333 0.667
Rh 0.000 0.667 0.333
Rh 0.500 1.000 -0.000 |
Below is a description of a material. | The chemical formula is: CeSe2.
The XRD pattern shows main peaks at: 17.7°(0.39), 24.9°(0.41), 26.7°(1.0), 35.2°(0.17), 38.3°(0.29), 42.1°(0.63), 44.5°(0.26), 48.3°(0.19), 49.5°(0.07), 50.3°(0.09), 51.8°(0.09), 56.0°(0.23), 59.1°(0.09), 66.1°(0.1), 67.8°(0.13), 70.7°(0.05), 71.6°(0.07), 85.8°(0.12).
Generate atomic str... | JVASP-94332 | 8.17 8.17 8.17
54 141 141
Ce 0.500 0.750 0.250
Ce 0.000 0.000 0.000
Se -0.043 0.375 -0.168
Se 0.043 0.875 0.418
Se 0.543 0.168 0.125
Se 0.457 0.582 0.625 |
Below is a description of a material. | The chemical formula is: BeSiP.
The XRD pattern shows main peaks at: 25.1°(0.71), 38.9°(0.13), 41.0°(1.0), 46.9°(0.33), 51.6°(0.12), 55.6°(0.38), 66.5°(0.06), 70.5°(0.16), 76.1°(0.15), 79.3°(0.13), 84.9°(0.12), 89.0°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-69697 | 2.67 2.67 7.09
90 90 120
Be 0.000 0.000 0.989
Si 0.667 0.333 0.266
P 0.333 0.667 0.744 |
Below is a description of a material. | The chemical formula is: SbSeF.
The XRD pattern shows main peaks at: 11.2°(0.53), 22.6°(0.34), 30.2°(1.0), 32.3°(0.18), 34.2°(0.26), 38.0°(0.32), 43.2°(0.33), 44.8°(0.08), 46.2°(0.43), 49.3°(0.16), 56.2°(0.25), 58.6°(0.05), 62.8°(0.11), 67.4°(0.14), 71.3°(0.15), 73.5°(0.11), 75.6°(0.1), 81.5°(0.16).
Generate atomic str... | JVASP-134873 | 2.96 2.96 7.87
90 90 90
Sb 0.000 0.000 0.298
Se 0.000 0.000 0.672
F 0.000 0.000 0.046 |
Below is a description of a material. | The chemical formula is: ErCdCu4.
The XRD pattern shows main peaks at: 21.4°(0.08), 35.3°(0.56), 41.7°(1.0), 43.6°(0.21), 63.4°(0.2), 67.7°(0.3), 74.7°(0.23).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-7731 | 5.08 5.08 5.08
60 60 60
Er 0.750 0.750 0.750
Cd 0.000 0.000 0.000
Cu 0.877 0.374 0.374
Cu 0.374 0.374 0.374
Cu 0.374 0.374 0.877
Cu 0.374 0.877 0.374 |
Below is a description of a material. | The chemical formula is: GeW3.
The XRD pattern shows main peaks at: 20.2°(0.08), 40.0°(1.0), 41.1°(0.47), 56.1°(0.1), 59.5°(0.16), 71.9°(0.16), 74.1°(0.33), 86.3°(0.11), 89.2°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-127645 | 3.28 4.39 4.39
90 90 90
Ge 0.250 0.750 0.500
W 0.750 0.750 0.000
W 0.750 0.250 0.500
W 0.250 0.250 0.000 |
Below is a description of a material. | The chemical formula is: CrMoW2.
The XRD pattern shows main peaks at: 28.8°(0.23), 41.1°(1.0), 51.0°(0.07), 59.6°(0.19), 67.5°(0.1), 75.0°(0.37), 89.3°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-189415 | 4.39 4.39 4.39
60 60 60
Cr -0.000 0.000 -0.000
Mo 0.500 0.500 0.500
W 0.250 0.250 0.250
W 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Sc7NCl12.
The XRD pattern shows main peaks at: 12.9°(0.1), 13.7°(0.27), 18.9°(0.06), 23.4°(0.06), 30.6°(0.14), 33.7°(0.07), 35.5°(1.0), 51.1°(0.56), 63.8°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-32304 | 7.99 7.99 7.99
107 107 107
Sc 0.500 0.500 0.500
Sc 0.101 0.304 0.030
Sc 0.030 0.101 0.304
Sc 0.696 0.970 0.899
Sc 0.899 0.696 0.970
Sc 0.970 0.899 0.696
Sc 0.304 0.030 0.101
N 0.000 0.000 0.000
Cl 0.773 0.313 0.923
Cl 0.464 0.384 0.152
Cl 0.687 0.077 0.227
Cl 0.227 0.687 0.077
Cl 0.077 0.227 0.687
Cl 0.152 0.464 0.384
... |
Below is a description of a material. | The chemical formula is: Tl3VS4.
The XRD pattern shows main peaks at: 16.5°(0.09), 23.5°(0.92), 28.9°(0.18), 33.4°(1.0), 37.5°(0.15), 41.3°(0.33), 48.0°(0.14), 54.1°(0.55), 59.8°(0.35), 70.2°(0.08), 75.2°(0.23), 84.9°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-2445 | 6.56 6.56 6.56
109 109 109
Tl 0.500 0.000 0.500
Tl 0.500 0.500 -0.000
Tl 0.000 0.500 0.500
V 0.000 0.000 0.000
S 0.331 0.331 0.331
S 0.669 -0.000 0.000
S -0.000 0.669 -0.000
S 0.000 0.000 0.669 |
Below is a description of a material. | The chemical formula is: EuCo2SiGe.
The XRD pattern shows main peaks at: 24.2°(0.31), 32.0°(0.18), 35.2°(0.85), 35.9°(0.11), 36.8°(1.0), 45.9°(0.54), 51.2°(0.26), 59.2°(0.37), 65.2°(0.21), 67.0°(0.15), 76.2°(0.06), 78.9°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom type... | JVASP-99996 | 5.73 5.73 5.73
139 139 58
Eu 0.999 0.999 -0.000
Co 0.755 0.255 0.500
Co 0.255 0.755 0.500
Si 0.366 0.366 0.000
Ge 0.626 0.626 -0.000 |
Below is a description of a material. | The chemical formula is: AlFeO3.
The XRD pattern shows main peaks at: 24.5°(0.16), 25.8°(0.26), 35.9°(1.0), 36.5°(0.22), 37.1°(0.18), 41.7°(0.11), 50.3°(0.15), 53.0°(0.24), 63.7°(0.14), 64.1°(0.12), 65.3°(0.23), 66.0°(0.3), 76.0°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-49693 | 4.85 4.93 7.26
89 90 90
Al 0.005 0.040 0.750
Al 0.505 0.460 0.250
Al 0.495 0.540 0.750
Al 0.995 0.960 0.250
Fe -0.000 0.500 0.500
Fe 0.500 -0.000 0.500
Fe 0.500 -0.000 -0.000
Fe -0.000 0.500 -0.000
O 0.360 0.897 0.750
O 0.860 0.603 0.250
O 0.333 0.670 0.075
O 0.833 0.830 0.925
O 0.167 0.170 0.425
O 0.833 0.830 0.575
O ... |
Below is a description of a material. | The chemical formula is: Sr3OsN3.
The XRD pattern shows main peaks at: 13.2°(0.36), 21.3°(0.32), 26.5°(0.23), 28.5°(0.28), 31.5°(1.0), 33.8°(0.39), 35.4°(0.14), 39.4°(0.27), 40.3°(0.22), 43.5°(0.13), 48.9°(0.09), 49.7°(0.11), 53.6°(0.18), 59.0°(0.26), 60.8°(0.09), 62.8°(0.16), 72.6°(0.13).
Generate atomic structure des... | JVASP-165933 | 7.75 5.31 7.75
90 120 90
Sr 0.641 0.250 0.738
Sr 0.096 0.250 0.358
Sr 0.262 0.250 0.904
Sr 0.359 0.750 0.262
Sr 0.904 0.750 0.642
Sr 0.738 0.750 0.096
Os 0.333 0.750 0.667
Os 0.667 0.250 0.333
N 0.587 0.750 0.694
N 0.106 0.750 0.413
N 0.306 0.750 0.894
N 0.413 0.250 0.306
N 0.894 0.250 0.587
N 0.694 0.250 0.106 |
Below is a description of a material. | The chemical formula is: ErTiFe11C.
The XRD pattern shows main peaks at: 14.8°(0.11), 30.1°(0.29), 33.4°(0.09), 37.0°(0.24), 37.7°(0.15), 42.9°(1.0), 43.5°(0.55), 45.4°(0.06), 48.8°(0.18), 62.0°(0.06), 78.6°(0.08), 79.0°(0.07), 80.5°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates... | JVASP-111523 | 4.77 6.44 6.44
97 111 68
Er 0.008 0.992 0.008
Ti 0.632 0.368 0.632
Fe 0.725 0.775 0.225
Fe 0.277 0.223 0.777
Fe 0.498 0.782 0.777
Fe 0.498 0.223 0.218
Fe 0.501 0.998 0.500
Fe 0.001 0.998 0.500
Fe 0.501 0.500 0.002
Fe 0.001 0.500 0.002
Fe 0.355 0.645 0.355
Fe 0.000 0.357 0.358
Fe 0.000 0.642 0.643
C 0.501 0.999 0.001 |
Below is a description of a material. | The chemical formula is: Yb3Be.
The XRD pattern shows main peaks at: 18.5°(0.31), 26.3°(0.26), 32.3°(1.0), 37.5°(0.53), 42.1°(0.15), 46.4°(0.12), 54.1°(0.37), 57.7°(0.07), 61.1°(0.05), 64.4°(0.41), 67.7°(0.12), 74.0°(0.05), 80.0°(0.06), 89.0°(0.18).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-128316 | 4.80 4.80 4.80
90 90 90
Yb 0.000 0.500 0.500
Yb 0.500 0.000 0.500
Yb 0.500 0.500 0.000
Be 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Zr3Al2Cd.
The XRD pattern shows main peaks at: 6.8°(0.25), 20.6°(0.06), 27.5°(0.06), 29.4°(0.05), 30.2°(0.09), 32.5°(0.1), 36.1°(1.0), 42.0°(0.34), 60.9°(0.11), 72.9°(0.25).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-194707 | 3.04 3.04 12.95
90 90 90
Zr -0.000 -0.000 -0.000
Zr 0.000 0.000 0.683
Zr -0.000 -0.000 0.317
Al 0.500 0.500 0.839
Al 0.500 0.500 0.161
Cd 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Li3Co2Ge2O8.
The XRD pattern shows main peaks at: 21.4°(0.62), 22.4°(1.0), 27.8°(0.22), 32.4°(0.25), 33.0°(0.24), 35.5°(0.42), 37.0°(0.32), 37.6°(0.22), 41.8°(0.18), 45.9°(0.09), 48.8°(0.09), 56.4°(0.08), 57.2°(0.13), 58.3°(0.13), 58.7°(0.12), 64.7°(0.2), 69.2°(0.09), 70.2°(0.08).
Generate atom... | JVASP-140599 | 5.06 5.43 6.44
89 90 89
Li 0.499 0.169 0.003
Li 0.002 0.336 0.253
Li 0.001 0.831 0.506
Co 0.993 0.833 0.992
Co 0.503 0.162 0.502
Ge 0.994 0.332 0.754
Ge 0.497 0.673 0.253
O 0.647 0.286 0.750
O 0.615 0.834 0.474
O 0.606 0.359 0.261
O 0.622 0.833 0.034
O 0.142 0.682 0.245
O 0.110 0.176 0.986
O 0.081 0.647 0.757
O 0.119 0... |
Below is a description of a material. | The chemical formula is: Ti2AlTc.
The XRD pattern shows main peaks at: 14.5°(0.44), 31.7°(0.17), 40.1°(0.53), 40.9°(1.0), 42.8°(0.12), 53.3°(0.1), 58.0°(0.17), 60.4°(0.06), 73.4°(0.31), 75.0°(0.14), 86.5°(0.05), 88.7°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-189993 | 3.18 3.18 6.13
90 90 90
Al 0.500 0.500 0.500
Tc 0.500 0.500 0.000
Ti 0.000 0.000 0.766
Ti -0.000 -0.000 0.234 |
Below is a description of a material. | The chemical formula is: DySb2.
The XRD pattern shows main peaks at: 10.5°(0.24), 29.9°(0.16), 30.4°(0.31), 31.8°(1.0), 35.7°(0.48), 36.9°(0.31), 43.0°(0.06), 44.3°(0.19), 52.5°(0.19), 53.2°(0.17), 55.1°(0.06), 56.1°(0.09), 58.6°(0.11), 61.7°(0.07), 62.1°(0.12), 62.6°(0.11), 68.6°(0.06), 69.1°(0.08), 71.5°(0.11), 87.8°... | JVASP-35791 | 3.40 3.57 8.42
90 90 118
Dy 0.000 0.000 0.000
Sb -0.000 0.500 0.700
Sb 0.500 0.500 0.300 |
Below is a description of a material. | The chemical formula is: TmFeO3.
The XRD pattern shows main peaks at: 23.9°(0.2), 24.4°(0.16), 26.9°(0.31), 32.5°(0.15), 34.4°(1.0), 35.5°(0.25), 41.2°(0.08), 43.6°(0.1), 44.5°(0.11), 48.9°(0.13), 50.0°(0.26), 50.6°(0.17), 54.6°(0.23), 60.9°(0.06), 63.0°(0.2), 66.4°(0.11), 72.5°(0.07), 78.0°(0.05), 84.3°(0.08), 87.5°(0... | JVASP-87186 | 5.06 5.52 7.30
90 90 90
Tm 0.975 0.080 0.250
Tm 0.525 0.580 0.250
Tm 0.025 0.920 0.750
Tm 0.475 0.420 0.750
Fe 0.000 0.500 0.000
Fe 0.500 0.000 0.000
Fe 0.500 0.000 0.500
Fe 0.000 0.500 0.500
O 0.390 0.966 0.250
O 0.890 0.534 0.750
O 0.685 0.305 0.446
O 0.685 0.305 0.054
O 0.185 0.195 0.946
O 0.815 0.805 0.446
O 0.315 ... |
Below is a description of a material. | The chemical formula is: YbPmCd2.
The XRD pattern shows main peaks at: 33.6°(1.0), 48.3°(0.19), 60.1°(0.36), 70.7°(0.12), 80.6°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-100619 | 5.33 5.33 5.33
60 60 60
Yb 0.000 0.000 0.000
Pm 0.500 0.500 0.500
Cd 0.750 0.750 0.750
Cd 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: BeNiRh.
The XRD pattern shows main peaks at: 26.8°(0.72), 44.1°(1.0), 47.3°(0.59), 55.2°(0.09), 66.7°(0.3), 72.5°(0.05), 78.9°(0.06), 85.8°(0.3), 88.1°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-186002 | 3.84 3.84 2.61
90 90 120
Be 0.333 0.667 0.500
Ni 0.667 0.333 0.500
Rh -0.000 0.000 -0.000 |
Below is a description of a material. | The chemical formula is: Mg2SiO4.
The XRD pattern shows main peaks at: 31.1°(0.28), 36.7°(1.0), 44.6°(0.45), 55.4°(0.05), 59.1°(0.1), 64.9°(0.63).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-9730 | 5.74 5.74 5.74
60 60 59
Mg 0.500 0.500 0.500
Mg 0.500 0.500 0.000
Mg 0.500 0.000 0.500
Mg 0.000 0.500 0.500
Si 0.875 0.875 0.875
Si 0.125 0.125 0.125
O 0.755 0.755 0.755
O 0.245 0.245 0.766
O 0.245 0.766 0.245
O 0.766 0.245 0.245
O 0.755 0.234 0.755
O 0.234 0.755 0.755
O 0.245 0.245 0.245
O 0.755 0.755 0.234 |
Below is a description of a material. | The chemical formula is: RbHN.
The XRD pattern shows main peaks at: 20.8°(1.0), 24.5°(0.68), 27.3°(0.46), 31.8°(0.36), 32.4°(0.69), 37.0°(0.4), 40.6°(0.33), 42.4°(0.26), 44.6°(0.19), 49.6°(0.32), 50.6°(0.1), 51.5°(0.24), 55.0°(0.16), 57.0°(0.14), 58.1°(0.09), 60.7°(0.09), 67.8°(0.13), 69.4°(0.1), 71.2°(0.09), 79.8°(0.0... | JVASP-136755 | 4.32 4.31 3.63
90 90 98
Rb 0.668 0.666 0.000
H 0.246 0.088 0.000
N 0.087 0.247 0.000 |
Below is a description of a material. | The chemical formula is: NiPtO2.
The XRD pattern shows main peaks at: 14.7°(0.48), 29.7°(0.5), 36.2°(0.34), 37.3°(1.0), 41.3°(0.53), 44.0°(0.08), 45.3°(0.07), 50.9°(0.1), 54.8°(0.37), 61.7°(0.06), 63.6°(0.24), 64.5°(0.21), 72.6°(0.23), 76.9°(0.1), 79.5°(0.08), 84.6°(0.07), 89.6°(0.08).
Generate atomic structure descrip... | JVASP-108571 | 2.89 6.24 2.89
103 60 103
Ni 0.500 0.500 0.500
Pt 0.000 0.000 0.000
O 0.110 0.332 0.110
O 0.890 0.668 0.890 |
Below is a description of a material. | The chemical formula is: Na3Cl.
The XRD pattern shows main peaks at: 9.4°(0.68), 18.9°(0.12), 28.5°(0.05), 31.8°(1.0), 36.2°(0.49), 37.5°(0.07), 38.5°(0.24), 46.5°(0.2), 52.1°(0.16), 53.7°(0.06), 62.3°(0.22), 66.6°(0.09), 72.4°(0.09), 87.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-79525 | 3.51 3.51 9.40
90 90 90
Na 0.000 0.000 0.500
Na 0.500 0.500 0.821
Na 0.500 0.500 0.179
Cl 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Al2Pt.
The XRD pattern shows main peaks at: 26.0°(1.0), 30.1°(0.27), 43.1°(0.61), 51.0°(0.49), 53.4°(0.08), 62.5°(0.11), 68.9°(0.2), 78.9°(0.22), 84.8°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-194019 | 4.20 4.20 4.20
60 60 60
Al 0.750 0.750 0.750
Al 0.250 0.250 0.250
Pt 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: FeCuAs2PbO10.
The XRD pattern shows main peaks at: 18.2°(0.58), 20.1°(0.6), 20.4°(0.76), 25.8°(0.79), 28.1°(0.55), 29.5°(1.0), 31.5°(0.56), 32.1°(0.44), 32.7°(0.28), 33.7°(0.25), 34.8°(0.72), 35.6°(0.32), 36.9°(0.32), 41.4°(0.23), 46.0°(0.25), 50.9°(0.21), 51.3°(0.24), 52.0°(0.25), 57.7°(0.27),... | JVASP-121977 | 5.17 5.70 7.79
109 92 111
Fe 0.000 0.000 0.500
Cu 0.500 0.500 0.500
As 0.597 0.236 0.776
As 0.403 0.764 0.224
Pb 0.000 0.000 0.000
O 0.853 0.645 0.436
O 0.147 0.355 0.564
O 0.701 -0.010 0.629
O 0.299 0.010 0.371
O 0.773 0.952 0.276
O 0.227 0.048 0.724
O 0.308 0.470 0.272
O 0.692 0.530 0.728
O 0.712 0.296 -0.001
O 0.288... |
Below is a description of a material. | The chemical formula is: Ho2RuPt.
The XRD pattern shows main peaks at: 37.2°(1.0), 53.7°(0.16), 67.1°(0.36), 79.3°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-101566 | 4.83 4.83 4.83
60 60 60
Ho 0.250 0.250 0.250
Ho 0.750 0.750 0.750
Ru 0.000 0.000 0.000
Pt 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: TeMoWSe2S.
The XRD pattern shows main peaks at: 2.3°(1.0), 4.6°(0.15), 11.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28985 | 3.35 3.35 38.43
89 90 119
Te 0.667 0.334 0.420
Te 0.667 0.334 0.519
Mo 0.334 0.667 0.470
Mo 0.667 0.334 0.281
W 0.334 0.668 0.094
W 0.665 0.331 0.659
Se 0.334 0.667 0.324
Se 0.332 0.664 0.702
Se 0.334 0.668 0.237
Se 0.332 0.664 0.615
S 0.667 0.335 0.054
S 0.667 0.334 0.133 |
Below is a description of a material. | The chemical formula is: YbAl2Ge2.
The XRD pattern shows main peaks at: 12.6°(0.4), 27.7°(1.0), 35.6°(0.74), 38.5°(0.07), 43.3°(0.49), 45.3°(0.11), 46.2°(0.28), 52.2°(0.21), 57.3°(0.2), 59.3°(0.14), 65.2°(0.1), 70.1°(0.24), 72.2°(0.07), 74.5°(0.17), 79.5°(0.08), 81.5°(0.1).
Generate atomic structure description with la... | JVASP-15305 | 4.18 4.18 7.02
90 90 120
Yb 0.000 0.000 0.000
Al 0.667 0.333 0.631
Al 0.333 0.667 0.369
Ge 0.667 0.333 0.252
Ge 0.333 0.667 0.748 |
Below is a description of a material. | The chemical formula is: BaPdO5.
The XRD pattern shows main peaks at: 20.7°(0.19), 24.7°(0.85), 27.1°(0.17), 28.5°(0.16), 30.2°(1.0), 32.6°(0.24), 33.1°(0.07), 35.6°(0.11), 37.2°(0.39), 39.8°(0.26), 40.8°(0.16), 41.8°(0.1), 45.4°(0.11), 46.9°(0.21), 50.4°(0.19), 51.7°(0.13), 56.6°(0.14), 60.0°(0.15), 61.5°(0.07), 68.2°... | JVASP-141250 | 5.41 4.85 7.09
85 90 90
Ba 0.387 0.500 0.750
Ba 0.613 0.500 0.250
Pd 0.000 0.000 0.000
Pd 0.000 -0.000 0.500
O 0.690 0.064 0.655
O 0.690 0.936 0.845
O 0.310 0.936 0.345
O 0.310 0.064 0.155
O 0.923 0.413 0.943
O 0.923 0.587 0.557
O 0.077 0.587 0.057
O 0.077 0.413 0.443
O 0.185 -0.000 0.750
O 0.815 -0.000 0.250 |
Below is a description of a material. | The chemical formula is: YCuGe2.
The XRD pattern shows main peaks at: 29.3°(0.08), 36.5°(0.68), 38.7°(1.0), 52.5°(0.22), 58.0°(0.06), 67.1°(0.36), 71.5°(0.09), 77.5°(0.07), 83.0°(0.06), 88.8°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-178802 | 3.48 3.48 6.25
90 90 90
Y 0.500 0.500 0.629
Cu 0.000 0.000 0.931
Ge 0.000 -0.000 0.339
Ge 0.500 0.500 0.112 |
Below is a description of a material. | The chemical formula is: SrPIr.
The XRD pattern shows main peaks at: 19.7°(0.26), 24.2°(0.23), 28.0°(0.09), 31.4°(1.0), 34.5°(0.72), 42.5°(0.16), 45.0°(0.11), 47.3°(0.13), 51.7°(0.09), 53.8°(0.57), 57.9°(0.11), 59.8°(0.17), 63.6°(0.14), 67.3°(0.15), 76.1°(0.09), 77.9°(0.1), 81.3°(0.16), 83.0°(0.06), 88.0°(0.05).
Genera... | JVASP-21840 | 6.38 6.38 6.38
90 90 90
Sr 0.619 0.381 0.881
Sr 0.381 0.881 0.619
Sr 0.119 0.119 0.119
Sr 0.881 0.619 0.381
P 0.163 0.337 0.663
P 0.663 0.163 0.337
P 0.337 0.663 0.163
P 0.837 0.837 0.837
Ir 0.590 0.910 0.090
Ir 0.090 0.590 0.910
Ir 0.410 0.410 0.410
Ir 0.910 0.090 0.590 |
Below is a description of a material. | The chemical formula is: FeCo2Se4.
The XRD pattern shows main peaks at: 16.7°(0.25), 26.5°(0.05), 33.6°(1.0), 35.9°(0.08), 45.0°(0.48), 45.4°(0.54), 51.3°(0.54), 59.9°(0.08), 60.7°(0.18), 62.3°(0.06), 63.1°(0.14), 70.6°(0.07), 71.2°(0.21), 83.0°(0.06).
Generate atomic structure description with lattice lengths, angles,... | JVASP-35423 | 3.54 6.19 6.34
118 106 90
Fe 0.000 0.000 0.000
Co 0.260 0.279 0.521
Co 0.740 0.721 0.479
Se 0.125 0.455 0.249
Se 0.875 0.545 0.751
Se 0.365 0.028 0.729
Se 0.635 0.972 0.271 |
Below is a description of a material. | The chemical formula is: LiSiBO4.
The XRD pattern shows main peaks at: 24.0°(1.0), 25.9°(0.05), 28.7°(0.06), 39.0°(0.66), 48.0°(0.13), 49.1°(0.08), 59.3°(0.07), 62.1°(0.11), 69.3°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-58413 | 4.41 4.41 4.64
118 118 90
Li 0.500 0.500 -0.000
Si 0.000 0.000 0.000
B 0.250 0.750 0.500
O 0.145 0.714 0.744
O 0.599 0.030 0.744
O 0.970 0.855 0.256
O 0.286 0.401 0.256 |
Below is a description of a material. | The chemical formula is: TmMgIn.
The XRD pattern shows main peaks at: 13.8°(0.12), 19.3°(0.13), 24.0°(0.16), 27.7°(0.25), 30.9°(0.52), 34.0°(1.0), 37.0°(0.16), 39.1°(0.23), 42.1°(0.2), 48.6°(0.12), 49.1°(0.11), 51.2°(0.14), 55.2°(0.19), 58.8°(0.08), 64.4°(0.1), 66.3°(0.12), 67.6°(0.13).
Generate atomic structure descri... | JVASP-17911 | 7.43 7.43 4.61
90 90 120
Tm -0.000 0.565 0.000
Tm 0.435 0.435 0.000
Tm 0.565 -0.000 0.000
Mg 0.758 0.758 0.500
Mg 0.242 -0.000 0.500
Mg -0.000 0.242 0.500
In 0.667 0.333 0.500
In 0.000 0.000 0.000
In 0.333 0.667 0.500 |
Below is a description of a material. | The chemical formula is: ZrInRu2.
The XRD pattern shows main peaks at: 39.1°(1.0), 39.9°(0.43), 55.2°(0.09), 57.8°(0.15), 70.3°(0.16), 72.0°(0.31), 84.0°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-192496 | 3.33 4.51 4.51
90 90 90
Ru 0.000 0.000 0.500
Ru 0.000 0.500 0.000
Zr 0.500 0.500 0.500
In 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ta2VC2.
The XRD pattern shows main peaks at: 12.2°(0.4), 24.6°(0.17), 33.6°(0.09), 34.4°(0.8), 37.4°(1.0), 39.5°(0.75), 44.7°(0.36), 58.0°(0.2), 59.7°(0.34), 65.9°(0.19), 70.1°(0.11), 70.7°(0.1), 72.5°(0.46), 73.9°(0.12).
Generate atomic structure description with lattice lengths, angles, coord... | JVASP-107520 | 7.45 7.45 7.45
24 24 24
Ta 0.777 0.777 0.777
Ta 0.223 0.223 0.223
V 0.000 0.000 0.000
C 0.611 0.611 0.611
C 0.389 0.389 0.389 |
Below is a description of a material. | The chemical formula is: Th3Bi4.
The XRD pattern shows main peaks at: 29.2°(1.0), 34.7°(0.81), 41.7°(0.07), 58.8°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-12508 | 8.38 8.38 8.38
109 109 109
Th 0.250 0.625 0.375
Th 0.375 0.250 0.625
Th 0.125 0.750 0.875
Th 0.875 0.125 0.750
Th 0.625 0.375 0.250
Th 0.750 0.875 0.125
Bi 0.159 0.159 0.159
Bi 0.841 0.500 0.000
Bi -0.000 0.841 0.500
Bi 0.500 0.000 0.841
Bi -0.000 0.341 0.500
Bi 0.500 0.000 0.341
Bi 0.341 0.500 0.000
Bi 0.659 0.659 0.6... |
Below is a description of a material. | The chemical formula is: YbH3CN3.
The XRD pattern shows main peaks at: 19.5°(1.0), 27.7°(0.07), 34.1°(0.92), 39.7°(0.19), 44.5°(0.3), 49.1°(0.23), 53.4°(0.17), 61.1°(0.31), 68.4°(0.12), 71.8°(0.07), 82.1°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-168297 | 5.25 5.25 6.45
90 90 120
Yb -0.000 0.000 0.500
Yb -0.000 0.000 -0.000
H 0.090 0.580 0.750
H 0.420 0.510 0.750
H 0.490 0.910 0.750
H 0.910 0.420 0.250
H 0.580 0.490 0.250
H 0.510 0.090 0.250
C 0.667 0.333 0.750
C 0.333 0.667 0.250
N 0.909 0.607 0.750
N 0.393 0.302 0.750
N 0.698 0.091 0.750
N 0.091 0.393 0.250
N 0.607 0.... |
Below is a description of a material. | The chemical formula is: NaCa2Ta3O10.
The XRD pattern shows main peaks at: 6.1°(0.61), 12.1°(0.22), 18.2°(0.37), 22.8°(0.99), 24.4°(0.43), 27.3°(0.2), 31.3°(1.0), 32.2°(0.52), 37.3°(0.18), 46.2°(0.38), 56.8°(0.39), 67.4°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom typ... | JVASP-144349 | 14.87 14.87 14.87
164 164 21
Na 0.250 0.750 0.500
Ca 0.578 0.578 -0.000
Ca 0.422 0.422 -0.000
Ta 0.854 0.854 0.000
Ta 0.146 0.146 -0.000
Ta 0.000 0.000 0.000
O 0.793 0.793 -0.000
O 0.207 0.207 0.000
O 0.933 0.933 -0.000
O 0.067 0.067 0.000
O 0.369 0.869 0.500
O 0.870 0.370 0.500
O 0.630 0.130 0.500
O 0.131 0.631 0.500
... |
Below is a description of a material. | The chemical formula is: ScTlMo2O8.
The XRD pattern shows main peaks at: 12.0°(0.18), 17.5°(0.28), 21.3°(1.0), 30.1°(0.73), 30.6°(0.7), 33.0°(0.25), 36.7°(0.06), 37.6°(0.15), 40.9°(0.17), 43.5°(0.33), 49.3°(0.22), 54.1°(0.31), 59.4°(0.24), 61.5°(0.09), 63.8°(0.13), 72.1°(0.13), 76.7°(0.11).
Generate atomic structure de... | JVASP-152357 | 5.84 5.84 7.35
89 90 119
Sc 0.000 0.000 0.000
Tl -0.000 0.000 0.500
Mo 0.333 0.667 0.751
Mo 0.667 0.333 0.249
O 0.333 0.667 0.515
O 0.667 0.333 0.485
O 0.166 0.834 0.829
O 0.166 0.331 0.829
O 0.669 0.834 0.829
O 0.834 0.166 0.171
O 0.331 0.166 0.171
O 0.834 0.669 0.171 |
Below is a description of a material. | The chemical formula is: DyBiPt.
The XRD pattern shows main peaks at: 22.9°(0.29), 26.5°(0.12), 37.8°(1.0), 44.6°(0.15), 54.5°(0.18), 68.2°(0.36), 80.7°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18633 | 4.76 4.76 4.76
59 59 59
Dy 0.500 0.500 0.500
Bi 0.000 0.000 0.000
Pt 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: HoUTe4.
The XRD pattern shows main peaks at: 15.7°(0.26), 28.6°(1.0), 31.7°(0.36), 35.0°(0.17), 36.4°(0.42), 36.8°(0.57), 38.3°(0.08), 38.8°(0.21), 43.2°(0.2), 47.5°(0.16), 54.6°(0.16), 60.0°(0.09), 64.8°(0.06), 67.8°(0.18), 70.4°(0.08), 76.8°(0.08).
Generate atomic structure description with l... | JVASP-106803 | 7.97 7.97 7.97
149 134 55
Ho 0.138 0.138 0.000
U 0.864 0.864 -0.000
Te 0.704 0.204 0.500
Te 0.296 0.796 0.500
Te 0.750 0.499 0.251
Te 0.247 0.499 0.749 |
Below is a description of a material. | The chemical formula is: SiO2.
The XRD pattern shows main peaks at: 20.3°(1.0), 20.8°(0.33), 21.6°(0.89), 22.6°(0.34), 23.4°(0.7), 29.2°(0.2), 30.1°(0.24), 35.3°(0.23), 36.1°(0.17), 37.5°(0.09), 38.0°(0.2), 49.1°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-22578 | 4.98 4.98 8.24
91 91 118
Si 0.205 0.647 0.288
Si 0.537 0.308 0.162
Si 0.647 0.205 0.788
Si 0.308 0.537 0.662
O 0.558 0.215 0.975
O 0.432 0.288 0.670
O 0.584 0.862 0.735
O 0.215 0.558 0.475
O 0.862 0.584 0.235
O 0.441 0.009 0.272
O 0.288 0.432 0.170
O 0.009 0.441 0.772 |
Below is a description of a material. | The chemical formula is: HfNi.
The XRD pattern shows main peaks at: 28.6°(0.38), 36.6°(1.0), 39.1°(0.29), 43.2°(0.13), 44.7°(0.24), 45.3°(0.35), 56.6°(0.12), 59.2°(0.15), 59.6°(0.13), 60.9°(0.16), 64.6°(0.08), 69.4°(0.08), 73.7°(0.15), 74.8°(0.1), 77.1°(0.09), 82.8°(0.06), 86.4°(0.1).
Generate atomic structure descript... | JVASP-79467 | 3.25 4.05 5.16
90 108 90
Hf 0.860 0.750 0.720
Hf 0.140 0.250 0.280
Ni 0.585 0.750 0.170
Ni 0.415 0.250 0.830 |
Below is a description of a material. | The chemical formula is: ScSbRh.
The XRD pattern shows main peaks at: 24.4°(0.59), 28.3°(0.06), 40.4°(1.0), 47.8°(0.27), 58.4°(0.15), 73.4°(0.29), 87.3°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-189482 | 4.47 4.47 4.47
60 60 60
Sc 0.500 0.500 0.500
Sb -0.000 0.000 -0.000
Rh 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Sr2Pr2TlNi2O9.
The XRD pattern shows main peaks at: 17.6°(0.09), 25.2°(0.3), 29.6°(0.13), 31.5°(1.0), 33.5°(0.59), 45.4°(0.18), 48.2°(0.3), 58.7°(0.34), 70.5°(0.09), 80.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-176416 | 3.78 3.78 15.32
82 82 89
Sr 0.588 0.588 0.832
Sr 0.420 0.420 0.168
Pr 0.706 0.706 0.595
Pr 0.301 0.301 0.405
Tl 0.014 0.014 0.000
Ni 0.147 0.147 0.713
Ni 0.860 0.860 0.287
O 0.221 0.221 0.564
O 0.786 0.786 0.436
O 0.153 0.653 0.701
O 0.653 0.153 0.701
O 0.854 0.354 0.299
O 0.354 0.854 0.299
O 0.487 0.487 -0.000
O 0.081... |
Below is a description of a material. | The chemical formula is: LiN2.
The XRD pattern shows main peaks at: 13.9°(1.0), 28.1°(0.4), 31.5°(0.24), 33.9°(0.06), 36.8°(0.17), 40.2°(0.08), 42.7°(0.06), 44.6°(0.14), 46.9°(0.13), 51.9°(0.06), 53.5°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-118901 | 5.29 6.35 3.18
90 90 90
Li 0.000 0.292 0.000
N 0.239 0.990 0.000
N 0.761 0.990 0.000 |
Below is a description of a material. | The chemical formula is: ZnCoO3.
The XRD pattern shows main peaks at: 18.9°(0.13), 27.3°(0.12), 28.1°(0.21), 30.4°(1.0), 31.9°(0.32), 33.2°(0.31), 35.0°(0.73), 36.0°(0.58), 36.7°(0.88), 37.6°(0.12), 44.3°(0.28), 45.4°(0.13), 51.2°(0.14), 57.8°(0.14), 59.5°(0.29), 61.4°(0.19), 64.3°(0.61), 64.9°(0.17), 65.7°(0.19), 70.6... | JVASP-47059 | 6.41 6.41 5.04
83 96 95
Zn 0.219 0.588 0.696
Zn 0.412 0.781 0.196
Zn 0.588 0.219 0.804
Zn 0.781 0.412 0.304
Co 0.086 0.086 0.750
Co 0.255 0.255 0.250
Co 0.745 0.745 0.750
Co 0.914 0.914 0.250
O 0.815 0.019 0.889
O 0.732 0.479 0.656
O 0.521 0.268 0.156
O 0.666 0.874 0.407
O 0.334 0.126 0.593
O 0.126 0.334 0.907
O 0.268 ... |
Below is a description of a material. | The chemical formula is: CaNdMn2O6.
The XRD pattern shows main peaks at: 11.6°(0.31), 26.1°(0.26), 33.2°(1.0), 35.3°(0.08), 41.0°(0.08), 42.7°(0.06), 47.6°(0.26), 49.1°(0.11), 54.8°(0.06), 59.4°(0.29), 69.7°(0.14), 79.2°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom typ... | JVASP-137692 | 5.39 5.43 7.62
90 90 90
Ca 0.259 0.540 0.500
Ca 0.741 0.040 0.500
Nd 0.243 0.461 0.000
Nd 0.757 0.961 0.000
Mn 0.749 0.499 0.743
Mn 0.251 0.999 0.257
Mn 0.749 0.499 0.257
Mn 0.251 0.999 0.743
O 0.682 0.508 0.000
O 0.318 0.008 0.000
O 0.031 0.718 0.791
O 0.969 0.218 0.209
O 0.461 0.289 0.286
O 0.031 0.718 0.209
O 0.461 ... |
Below is a description of a material. | The chemical formula is: MoWSe2S2.
The XRD pattern shows main peaks at: 2.6°(1.0), 5.2°(0.21), 7.7°(0.07), 12.9°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28656 | 3.26 3.26 34.27
89 90 119
Mo 0.334 0.667 0.095
Mo 0.333 0.666 0.469
W 0.667 0.333 0.282
W 0.667 0.333 0.657
Se 0.333 0.666 0.332
Se 0.333 0.666 0.707
Se 0.333 0.667 0.232
Se 0.333 0.667 0.607
S 0.667 0.334 0.050
S 0.667 0.333 0.424
S 0.667 0.334 0.140
S 0.667 0.333 0.514 |
Below is a description of a material. | The chemical formula is: LaInPd.
The XRD pattern shows main peaks at: 26.3°(0.06), 31.5°(0.96), 34.2°(1.0), 35.1°(0.49), 39.9°(0.31), 41.5°(0.29), 43.8°(0.26), 48.5°(0.1), 53.6°(0.17), 57.3°(0.24), 60.7°(0.18), 62.9°(0.07), 64.0°(0.32), 67.3°(0.15), 72.7°(0.08), 73.6°(0.07), 74.2°(0.09), 79.7°(0.07), 85.7°(0.05).
Gener... | JVASP-150478 | 7.82 7.82 4.14
90 90 120
La 0.000 0.413 0.500
La 0.587 0.587 0.500
La 0.413 -0.000 0.500
In 0.000 0.751 0.000
In 0.249 0.249 0.000
In 0.751 -0.000 0.000
Pd 0.667 0.333 0.000
Pd 0.333 0.667 0.000
Pd 1.000 -0.000 0.500 |
Below is a description of a material. | The chemical formula is: TbH3O3.
The XRD pattern shows main peaks at: 16.3°(1.0), 28.4°(0.73), 29.9°(0.95), 32.9°(0.17), 41.7°(0.63), 44.0°(0.11), 50.3°(0.25), 51.3°(0.67), 58.8°(0.11), 59.6°(0.2), 67.4°(0.11), 74.6°(0.15), 81.7°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-164635 | 6.28 6.28 3.57
90 90 119
Tb 0.333 0.667 0.250
Tb 0.667 0.333 0.750
H 0.863 0.727 0.250
H 0.865 0.137 0.250
H 0.273 0.135 0.250
H 0.137 0.273 0.750
H 0.135 0.863 0.750
H 0.727 0.865 0.750
O 0.917 0.607 0.250
O 0.690 0.083 0.250
O 0.393 0.310 0.250
O 0.083 0.393 0.750
O 0.310 0.917 0.750
O 0.607 0.690 0.750 |
Below is a description of a material. | The chemical formula is: Ag2BBr.
The XRD pattern shows main peaks at: 23.1°(0.13), 26.7°(0.21), 38.2°(1.0), 45.1°(0.07), 47.2°(0.06), 55.1°(0.16), 62.3°(0.08), 69.0°(0.31), 81.7°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-51321 | 4.71 4.71 4.71
60 60 60
Ag 0.750 0.750 0.750
Ag 0.250 0.250 0.250
B 0.000 0.000 0.000
Br 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: SnAu3.
The XRD pattern shows main peaks at: 33.8°(0.34), 35.3°(0.22), 39.3°(1.0), 49.7°(0.17), 63.4°(0.17), 64.2°(0.23), 73.8°(0.22), 77.2°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37538 | 5.87 5.87 5.30
90 90 120
Sn 0.333 0.667 0.250
Sn 0.667 0.333 0.750
Au 0.165 0.835 0.750
Au 0.669 0.835 0.750
Au 0.165 0.331 0.750
Au 0.835 0.165 0.250
Au 0.331 0.165 0.250
Au 0.835 0.669 0.250 |
Below is a description of a material. | The chemical formula is: Ho2HgOs.
The XRD pattern shows main peaks at: 36.1°(1.0), 52.0°(0.17), 64.9°(0.37), 76.6°(0.11), 87.7°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109541 | 4.98 4.98 4.98
60 60 60
Ho 0.250 0.250 0.250
Ho 0.750 0.750 0.750
Hg 0.500 0.500 0.500
Os 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: TmGaNi.
The XRD pattern shows main peaks at: 24.3°(0.22), 34.1°(0.05), 35.1°(0.41), 36.4°(1.0), 39.4°(0.15), 42.3°(0.13), 42.8°(0.49), 56.6°(0.08), 57.4°(0.15), 59.6°(0.09), 60.8°(0.1), 61.7°(0.08), 65.4°(0.07), 70.2°(0.17), 71.9°(0.06), 74.2°(0.1), 79.4°(0.06), 81.4°(0.08).
Generate atomic str... | JVASP-121397 | 4.23 6.71 7.30
90 90 90
Tm 0.250 0.018 0.804
Tm 0.250 0.518 0.696
Tm 0.750 0.982 0.196
Tm 0.750 0.482 0.304
Ga 0.250 0.176 0.424
Ga 0.250 0.676 0.076
Ga 0.750 0.824 0.576
Ga 0.750 0.324 0.924
Ni 0.250 0.783 0.403
Ni 0.250 0.283 0.097
Ni 0.750 0.217 0.597
Ni 0.750 0.717 0.903 |
Below is a description of a material. | The chemical formula is: Ag3O.
The XRD pattern shows main peaks at: 22.5°(0.24), 32.0°(0.2), 39.5°(1.0), 45.9°(0.48), 51.7°(0.1), 57.1°(0.07), 66.9°(0.27), 80.6°(0.34), 85.0°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-123345 | 3.95 3.95 3.95
90 90 90
Ag 0.000 0.500 0.500
Ag 0.500 0.000 0.500
Ag 0.500 0.500 0.000
O 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BaDy2CoO5.
The XRD pattern shows main peaks at: 25.3°(0.09), 27.8°(0.34), 28.6°(0.07), 30.9°(0.43), 32.6°(1.0), 40.3°(0.14), 42.0°(0.09), 44.2°(0.16), 46.2°(0.24), 49.3°(0.14), 53.0°(0.06), 56.0°(0.21), 56.6°(0.17), 57.5°(0.1), 59.3°(0.11), 64.3°(0.06), 85.1°(0.06).
Generate atomic structure de... | JVASP-7879 | 3.70 5.79 6.73
115 105 89
Ba 1.000 0.000 0.000
Dy 0.797 0.297 0.594
Dy 0.203 0.703 0.406
Co 0.500 0.500 0.000
O 0.650 0.409 0.301
O 0.350 0.108 0.699
O 0.350 0.591 0.699
O 0.650 0.892 0.301
O 0.000 0.500 0.000 |
Below is a description of a material. | The chemical formula is: LiTiO.
The XRD pattern shows main peaks at: 14.0°(1.0), 28.2°(0.11), 30.8°(0.7), 34.0°(0.43), 42.2°(0.15), 42.8°(0.08), 44.2°(0.22), 46.5°(0.15), 53.2°(0.08), 53.7°(0.13), 63.2°(0.08), 64.2°(0.07), 67.3°(0.1), 72.9°(0.08), 74.7°(0.07), 75.9°(0.07), 88.4°(0.05).
Generate atomic structure descrip... | JVASP-135344 | 2.90 2.90 6.34
90 90 90
Li 0.000 0.000 0.440
Ti 0.000 0.000 -0.020
O 0.000 0.000 0.714 |
Below is a description of a material. | The chemical formula is: MgCl.
The XRD pattern shows main peaks at: 22.8°(1.0), 25.7°(0.81), 34.6°(0.59), 40.0°(0.74), 46.5°(0.12), 48.1°(0.8), 52.7°(0.1), 53.9°(0.15), 58.1°(0.1), 68.2°(0.26), 72.7°(0.1), 78.5°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-118682 | 4.51 4.51 3.47
90 90 120
Mg 0.000 0.000 0.000
Cl 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: Tl4GeS4.
The XRD pattern shows main peaks at: 15.1°(0.1), 22.1°(0.2), 22.8°(0.22), 24.0°(1.0), 24.7°(0.74), 25.1°(1.0), 26.4°(0.26), 28.0°(0.93), 29.1°(0.68), 31.0°(0.47), 31.4°(0.12), 32.4°(0.52), 33.4°(0.83), 34.4°(0.31), 35.1°(0.62), 40.6°(0.21), 47.1°(0.2), 50.8°(0.26), 51.6°(0.1), 56.3°(0.... | JVASP-11449 | 7.64 8.51 8.51
83 73 73
Tl 0.497 0.599 0.372
Tl 0.594 0.990 0.246
Tl 0.094 0.246 0.990
Tl 0.564 0.404 0.984
Tl 0.064 0.984 0.404
Tl 0.580 0.783 0.793
Tl 0.080 0.793 0.783
Tl -0.003 0.372 0.599
Ge 0.039 0.621 0.202
Ge 0.539 0.202 0.621
S 0.355 0.044 0.603
S 0.848 0.723 0.441
S 0.348 0.441 0.723
S 0.723 0.252 0.373
S 0.2... |
Below is a description of a material. | The chemical formula is: YbSmPd2.
The XRD pattern shows main peaks at: 36.3°(1.0), 52.3°(0.18), 65.3°(0.33), 77.1°(0.11), 88.4°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37529 | 4.95 4.95 4.95
60 60 60
Yb 0.750 0.750 0.750
Sm 0.250 0.250 0.250
Pd 0.000 0.000 0.000
Pd 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: ErGa2Ni.
The XRD pattern shows main peaks at: 23.4°(0.14), 27.0°(0.2), 34.8°(0.13), 36.1°(1.0), 37.5°(0.83), 38.8°(0.42), 44.0°(0.37), 44.6°(0.15), 45.1°(0.25), 54.9°(0.13), 55.8°(0.14), 60.1°(0.21), 64.8°(0.17), 67.5°(0.13), 70.2°(0.16), 73.6°(0.12), 75.6°(0.12), 76.5°(0.14), 79.9°(0.09), 82.1... | JVASP-149800 | 5.37 5.37 6.59
90 90 134
Er 0.425 0.575 0.750
Er 0.575 0.425 0.250
Ga 0.140 0.860 0.947
Ga 0.860 0.140 0.447
Ga 0.140 0.860 0.553
Ga 0.860 0.140 0.053
Ni 0.708 0.292 0.750
Ni 0.292 0.708 0.250 |
Below is a description of a material. | The chemical formula is: TlBr4O.
The XRD pattern shows main peaks at: 14.8°(0.25), 20.9°(0.09), 24.0°(0.59), 29.8°(0.23), 32.0°(1.0), 33.4°(0.92), 38.6°(0.17), 43.9°(0.19), 44.3°(0.32), 47.9°(0.23), 49.5°(0.27), 53.9°(0.09), 56.2°(0.41), 63.1°(0.21), 67.0°(0.17), 71.3°(0.1), 73.1°(0.11), 75.3°(0.14), 80.9°(0.09), 82.7°... | JVASP-120917 | 6.35 6.35 6.35
96 96 142
Tl -0.018 -0.018 0.000
Br 0.119 0.654 0.809
Br 0.846 0.310 0.191
Br 0.654 0.846 0.535
Br 0.310 0.119 0.465
O 0.482 0.482 -0.000 |
Below is a description of a material. | The chemical formula is: ScZnInCu.
The XRD pattern shows main peaks at: 23.7°(0.14), 39.2°(1.0), 56.6°(0.16), 71.0°(0.31), 84.2°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-192758 | 4.60 4.60 4.60
60 59 60
Sc 0.500 0.500 0.500
Zn 0.750 0.750 0.750
Cu 0.250 0.250 0.250
In -0.000 0.000 -0.000 |
Below is a description of a material. | The chemical formula is: MgCuAs.
The XRD pattern shows main peaks at: 14.0°(0.42), 26.4°(0.35), 34.7°(0.42), 42.9°(1.0), 45.3°(0.39), 47.7°(0.08), 48.8°(0.12), 53.2°(0.11), 58.3°(0.07), 64.2°(0.1), 66.1°(0.13), 68.8°(0.08), 76.8°(0.18), 82.0°(0.28), 83.7°(0.05).
Generate atomic structure description with lattice length... | JVASP-15315 | 4.00 4.00 6.33
90 90 90
Mg 0.500 0.000 0.320
Mg 0.000 0.500 0.680
Cu 0.000 0.000 0.000
Cu 0.500 0.500 0.000
As 0.500 0.000 0.742
As 0.000 0.500 0.258 |
Below is a description of a material. | The chemical formula is: Ga7Ni3.
The XRD pattern shows main peaks at: 25.7°(0.1), 33.4°(0.3), 36.7°(0.38), 39.8°(0.43), 45.4°(1.0), 48.0°(0.12), 52.9°(0.15), 61.9°(0.1), 66.2°(0.14), 83.9°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-22797 | 7.34 7.34 7.34
109 109 109
Ga 0.750 0.250 0.500
Ga 0.000 0.000 0.677
Ga 0.000 0.677 0.000
Ga 0.000 0.000 0.323
Ga -0.000 0.323 -0.000
Ga 0.323 0.000 0.000
Ga 0.323 0.323 0.323
Ga 0.500 0.250 0.750
Ga 0.250 0.750 0.500
Ga 0.677 0.677 0.677
Ga 0.250 0.500 0.750
Ga 0.750 0.500 0.250
Ga 0.500 0.750 0.250
Ga 0.677 0.000 -0.... |
Below is a description of a material. | The chemical formula is: MnFe5N4.
The XRD pattern shows main peaks at: 23.5°(0.06), 26.8°(0.08), 28.0°(0.06), 30.3°(0.19), 36.2°(0.09), 38.7°(1.0), 39.2°(0.56), 40.9°(0.74), 45.5°(0.92), 48.2°(0.06), 50.4°(0.16), 55.3°(0.1), 58.0°(0.7), 63.0°(0.21), 70.7°(0.09), 75.5°(0.11), 76.8°(0.11), 81.1°(0.23), 82.3°(0.3), 84.3°(... | JVASP-146878 | 6.64 5.90 4.60
90 90 90
Mn 0.750 0.250 0.771
Mn 0.250 0.750 0.229
Fe 0.250 0.250 0.327
Fe 0.750 0.750 0.673
Fe 0.444 0.981 0.749
Fe 0.056 0.519 0.749
Fe 0.056 0.981 0.749
Fe 0.944 0.019 0.251
Fe 0.556 0.019 0.251
Fe 0.944 0.481 0.251
Fe 0.556 0.481 0.251
Fe 0.444 0.519 0.749
N 0.499 0.250 0.535
N 0.750 0.974 0.968
N 0.... |
Below is a description of a material. | The chemical formula is: CdSF.
The XRD pattern shows main peaks at: 12.4°(0.19), 25.8°(1.0), 32.0°(0.51), 33.9°(0.48), 37.9°(0.15), 41.0°(0.09), 45.9°(0.3), 50.4°(0.44), 53.4°(0.26), 56.7°(0.11), 58.2°(0.2), 61.0°(0.14), 66.9°(0.09), 70.2°(0.05), 73.0°(0.05), 75.8°(0.09), 79.5°(0.06), 88.3°(0.17).
Generate atomic struc... | JVASP-115826 | 3.96 3.96 7.12
90 90 90
Cd 0.500 0.000 0.176
Cd 0.000 0.500 0.824
S 0.500 0.000 0.515
S 0.000 0.500 0.485
F 0.500 0.500 0.000
F 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: YbBiAu.
The XRD pattern shows main peaks at: 22.7°(0.1), 24.2°(0.28), 31.4°(1.0), 37.5°(1.0), 40.8°(0.49), 44.2°(0.1), 49.6°(0.27), 56.6°(0.19), 63.4°(0.16), 63.8°(0.28), 67.6°(0.2), 69.8°(0.19), 76.0°(0.09), 79.9°(0.12), 88.0°(0.15).
Generate atomic structure description with lattice lengths, ... | JVASP-93903 | 4.80 4.80 7.84
90 90 120
Yb 0.000 -0.000 0.265
Yb -0.000 0.000 0.765
Bi 0.333 0.667 0.040
Bi 0.667 0.333 0.540
Au 0.333 0.667 0.426
Au 0.667 0.333 0.926 |
Below is a description of a material. | The chemical formula is: Li3VO4.
The XRD pattern shows main peaks at: 16.3°(0.3), 21.6°(0.9), 22.8°(1.0), 24.3°(0.63), 28.2°(0.39), 32.9°(0.73), 36.3°(0.43), 37.7°(0.39), 40.5°(0.07), 42.6°(0.14), 46.6°(0.07), 47.8°(0.11), 49.7°(0.21), 52.0°(0.07), 56.0°(0.09), 57.7°(0.06), 58.8°(0.32), 64.3°(0.05), 66.2°(0.32), 71.0°(... | JVASP-11815 | 4.96 5.44 6.31
90 90 90
Li 0.009 0.667 0.248
Li 0.509 0.333 0.252
Li 0.509 0.333 0.748
Li 0.009 0.667 0.752
Li 0.010 0.168 0.500
Li 0.510 0.832 0.000
V 0.001 0.170 0.000
V 0.501 0.830 0.500
O 0.112 0.321 0.227
O 0.652 0.172 0.000
O 0.112 0.321 0.773
O 0.612 0.679 0.273
O 0.612 0.679 0.727
O 0.610 0.134 0.500
O 0.110 0.... |
Below is a description of a material. | The chemical formula is: Dy2SO2.
The XRD pattern shows main peaks at: 13.3°(0.1), 26.7°(0.44), 27.2°(0.4), 28.0°(0.93), 30.4°(0.18), 34.0°(1.0), 38.5°(0.5), 43.7°(0.09), 48.1°(0.55), 55.8°(0.34), 56.6°(0.12), 60.1°(0.19), 63.2°(0.11), 77.3°(0.11), 80.4°(0.18), 83.1°(0.1), 89.7°(0.1).
Generate atomic structure descripti... | JVASP-45967 | 3.79 3.79 13.34
90 90 119
Dy 0.333 0.667 0.108
Dy 0.333 0.667 0.392
Dy 0.667 0.333 0.608
Dy 0.667 0.333 0.892
S 0.000 0.000 0.750
S 0.000 0.000 0.250
O 0.333 0.667 0.935
O 0.333 0.667 0.565
O 0.667 0.333 0.065
O 0.667 0.333 0.435 |
Below is a description of a material. | The chemical formula is: PuGa.
The XRD pattern shows main peaks at: 17.9°(0.24), 23.6°(0.1), 27.0°(0.67), 30.5°(0.27), 32.6°(0.47), 36.2°(1.0), 38.3°(0.35), 38.6°(0.76), 42.9°(0.22), 52.3°(0.35), 55.8°(0.21), 63.0°(0.21), 66.9°(0.39), 78.8°(0.06).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-55203 | 6.00 6.00 6.00
102 113 113
Pu -0.000 0.150 0.150
Pu 0.000 0.850 0.850
Pu 0.500 0.250 0.750
Pu 0.500 0.750 0.250
Ga 0.000 0.699 0.301
Ga 0.602 0.301 0.301
Ga -0.000 0.301 0.699
Ga 0.398 0.699 0.699 |
Below is a description of a material. | The chemical formula is: LiCuSn.
The XRD pattern shows main peaks at: 25.4°(1.0), 29.4°(0.09), 42.1°(0.79), 49.8°(0.48), 61.0°(0.14), 67.2°(0.19), 76.9°(0.27), 82.5°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-179335 | 4.30 4.30 4.30
60 60 60
Li 0.750 0.750 0.750
Cu -0.000 -0.000 0.000
Sn 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Al2OsAu.
The XRD pattern shows main peaks at: 28.2°(0.8), 30.1°(0.34), 40.3°(0.55), 41.7°(1.0), 51.1°(0.33), 58.3°(0.17), 62.5°(0.07), 66.0°(0.14), 67.0°(0.13), 70.0°(0.13), 74.3°(0.34), 77.1°(0.16), 87.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-194500 | 3.16 3.16 6.73
61 90 90
Os 0.500 0.750 0.750
Au 0.500 0.250 0.250
Al 0.000 0.020 0.980
Al -0.000 0.480 0.520 |
Below is a description of a material. | The chemical formula is: V2CoO6.
The XRD pattern shows main peaks at: 20.3°(0.24), 27.8°(0.58), 28.9°(1.0), 29.6°(0.18), 33.0°(0.69), 38.6°(0.1), 39.1°(0.34), 41.2°(0.1), 43.8°(0.19), 47.0°(0.11), 48.6°(0.13), 49.2°(0.17), 53.0°(0.31), 56.0°(0.11), 57.2°(0.18), 59.4°(0.18), 61.4°(0.27), 62.1°(0.28), 63.0°(0.13), 70.9°(... | JVASP-150329 | 4.98 4.98 6.64
70 70 40
V 0.208 0.183 0.338
V 0.817 0.792 0.662
Co 0.012 0.988 0.000
O 0.365 0.340 0.107
O 0.660 0.635 0.893
O 0.052 0.026 0.263
O 0.974 0.948 0.737
O 0.325 0.300 0.560
O 0.700 0.675 0.440 |
Below is a description of a material. | The chemical formula is: NbCrO4.
The XRD pattern shows main peaks at: 18.5°(0.05), 24.5°(1.0), 36.2°(0.15), 37.4°(0.34), 46.3°(0.24), 53.1°(0.34), 61.0°(0.14), 67.5°(0.14), 79.8°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-106183 | 5.55 5.55 5.55
138 138 60
Nb 0.000 -0.000 0.000
Cr 0.750 0.250 0.500
O 0.542 0.042 0.500
O 0.210 0.210 -0.000
O 0.958 0.458 0.500
O 0.790 0.790 0.000 |
Below is a description of a material. | The chemical formula is: CaCrO4.
The XRD pattern shows main peaks at: 24.5°(1.0), 33.3°(0.49), 35.0°(0.09), 37.8°(0.13), 49.1°(0.49), 50.3°(0.16), 56.7°(0.07), 61.7°(0.15), 64.4°(0.07), 70.0°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-11813 | 6.02 6.02 6.02
105 105 116
Ca 0.875 0.125 0.750
Ca 0.125 0.875 0.250
Cr 0.625 0.375 0.250
Cr 0.375 0.625 0.750
O 0.215 0.283 0.569
O 0.646 0.215 0.431
O 0.283 0.215 0.069
O 0.215 0.646 0.931
O 0.354 0.785 0.569
O 0.785 0.717 0.431
O 0.785 0.354 0.069
O 0.717 0.785 0.931 |
Below is a description of a material. | The chemical formula is: YGa3NiGe.
The XRD pattern shows main peaks at: 31.0°(0.16), 33.6°(0.98), 37.2°(0.27), 37.6°(1.0), 42.7°(0.44), 43.0°(0.94), 48.6°(0.12), 58.2°(0.15), 62.5°(0.33), 75.3°(0.26).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-170040 | 4.20 4.20 12.43
80 80 90
Y 0.154 0.154 0.692
Y 0.856 0.856 0.288
Ga 0.760 0.260 0.481
Ga 0.260 0.760 0.481
Ga 0.554 0.054 0.892
Ga 0.054 0.554 0.892
Ga 0.445 0.945 0.110
Ga 0.945 0.445 0.110
Ni 1.000 1.000 0.000
Ni 0.717 0.717 0.565
Ge 0.349 0.349 0.303
Ge 0.624 0.624 0.752 |
Below is a description of a material. | The chemical formula is: TaBeSn.
The XRD pattern shows main peaks at: 17.5°(0.2), 29.5°(0.76), 35.5°(0.23), 39.0°(1.0), 40.2°(0.5), 44.2°(0.08), 54.7°(0.27), 58.2°(0.18), 66.6°(0.16), 69.8°(0.14), 71.8°(0.17), 72.3°(0.33), 83.7°(0.07), 86.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-67244 | 5.53 5.53 5.53
146 146 47
Ta 0.641 0.641 -0.000
Be 0.016 0.016 0.000
Sn 0.343 0.343 0.000 |
Below is a description of a material. | The chemical formula is: Yb3Mg.
The XRD pattern shows main peaks at: 19.1°(0.15), 22.0°(0.08), 31.4°(1.0), 37.0°(0.09), 45.0°(0.18), 55.8°(0.37), 65.5°(0.12), 74.4°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37511 | 5.70 5.70 5.70
60 60 60
Yb 0.000 0.000 0.000
Yb 0.250 0.250 0.250
Yb 0.500 0.500 0.500
Mg 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Ge3F.
The XRD pattern shows main peaks at: 24.0°(0.11), 27.7°(0.06), 39.6°(1.0), 46.8°(0.06), 57.3°(0.16), 71.9°(0.32), 85.3°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-79433 | 4.55 4.55 4.55
120 120 89
Ge 0.750 0.250 0.500
Ge 0.250 0.750 0.500
Ge 0.500 0.500 0.000
F 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: CdPdC6N6.
The XRD pattern shows main peaks at: 16.1°(1.0), 22.8°(0.36), 32.5°(0.23), 36.5°(0.35), 46.6°(0.12), 49.6°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-85389 | 7.79 7.79 7.79
60 60 59
Cd 0.000 0.000 0.000
Pd 0.500 0.500 0.500
C 0.317 0.683 0.317
C 0.317 0.683 0.683
C 0.683 0.317 0.317
C 0.317 0.317 0.683
C 0.683 0.683 0.317
C 0.683 0.317 0.683
N 0.788 0.788 0.212
N 0.788 0.212 0.788
N 0.212 0.788 0.788
N 0.788 0.212 0.212
N 0.212 0.788 0.212
N 0.212 0.212 0.788 |
Below is a description of a material. | The chemical formula is: SrAl2B2O7.
The XRD pattern shows main peaks at: 11.0°(1.0), 22.0°(0.62), 25.5°(0.79), 27.8°(0.34), 33.3°(0.63), 36.4°(0.57), 43.0°(0.37), 44.9°(0.13), 50.1°(0.26), 57.6°(0.06), 65.5°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-11412 | 8.56 8.56 8.56
33 33 33
Sr 0.000 0.000 0.000
Al 0.430 0.430 0.430
Al 0.570 0.570 0.570
B 0.265 0.265 0.265
B 0.735 0.735 0.735
O 0.035 0.675 0.486
O 0.486 0.035 0.675
O 0.675 0.486 0.035
O 0.500 0.500 0.500
O 0.325 0.965 0.514
O 0.514 0.325 0.965
O 0.965 0.514 0.325 |
Below is a description of a material. | The chemical formula is: TaFeRu2.
The XRD pattern shows main peaks at: 25.0°(0.18), 41.4°(1.0), 49.0°(0.09), 60.0°(0.16), 75.5°(0.32).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40318 | 4.36 4.36 4.36
60 60 60
Ta 0.750 0.750 0.750
Fe 0.250 0.250 0.250
Ru 0.500 0.500 0.500
Ru 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Li2ZnCu3.
The XRD pattern shows main peaks at: 22.1°(1.0), 43.1°(0.56), 45.2°(0.53), 52.6°(0.29), 57.8°(0.12), 77.3°(0.11), 77.7°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-108756 | 4.94 4.94 4.94
59 59 59
Li 0.122 0.122 0.122
Li 0.878 0.878 0.878
Zn 0.500 0.500 0.500
Cu 0.500 0.000 0.500
Cu 0.000 0.500 0.500
Cu 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: YSe3.
The XRD pattern shows main peaks at: 29.6°(0.44), 35.3°(1.0), 45.7°(0.26), 55.4°(0.29), 56.2°(0.25), 66.6°(0.08), 74.6°(0.11), 77.7°(0.21), 79.8°(0.09), 88.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-185676 | 3.97 3.97 6.66
107 107 90
Y 0.000 0.000 -0.000
Se 0.250 0.750 0.500
Se 0.750 0.250 0.500
Se 0.500 0.500 -0.000 |
Below is a description of a material. | The chemical formula is: BiTeIr.
The XRD pattern shows main peaks at: 22.2°(0.45), 25.7°(0.06), 36.6°(1.0), 43.3°(0.23), 52.8°(0.2), 58.0°(0.1), 66.0°(0.4), 70.6°(0.07), 77.9°(0.13), 82.2°(0.08), 89.3°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-51205 | 4.90 4.90 4.90
60 60 60
Bi 0.250 0.250 0.250
Te 0.500 0.500 0.500
Ir 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: GeH4.
The XRD pattern shows main peaks at: 21.0°(1.0), 22.7°(0.89), 22.9°(0.87), 24.0°(0.86), 29.6°(0.11), 31.1°(0.81), 32.2°(0.65), 39.3°(0.2), 41.3°(0.19), 41.8°(0.16), 44.4°(0.12), 45.0°(0.23), 46.2°(0.11), 46.8°(0.32), 47.3°(0.21), 49.1°(0.21), 49.7°(0.13), 51.3°(0.17), 51.9°(0.16), 54.1°(0... | JVASP-173542 | 4.22 8.65 9.18
121 90 90
Ge 0.944 0.751 0.251
Ge 0.944 0.249 0.249
Ge 0.056 0.249 0.749
Ge 0.056 0.751 0.751
H 0.733 0.911 0.374
H 0.733 0.089 0.126
H 0.267 0.089 0.626
H 0.267 0.911 0.874
H 0.152 0.693 0.353
H 0.152 0.307 0.147
H 0.848 0.307 0.647
H 0.848 0.693 0.853
H 0.733 0.591 0.127
H 0.733 0.409 0.373
H 0.267 0.4... |
Below is a description of a material. | The chemical formula is: Zn2AgSbO6.
The XRD pattern shows main peaks at: 21.6°(0.11), 23.0°(0.1), 24.5°(0.09), 31.7°(1.0), 32.6°(0.5), 33.1°(0.45), 33.8°(0.79), 43.9°(0.24), 47.1°(0.22), 50.1°(0.15), 56.2°(0.21), 56.9°(0.27), 58.4°(0.2), 58.7°(0.21), 60.2°(0.17), 60.9°(0.16), 66.3°(0.13), 71.2°(0.09), 73.1°(0.1).
Gener... | JVASP-19359 | 5.46 7.72 5.54
90 97 90
Zn 0.543 0.250 0.512
Zn 0.457 0.750 0.488
Zn 0.016 0.250 0.059
Zn 0.984 0.750 0.941
Ag -0.000 0.500 0.500
Ag -0.000 0.000 0.500
Sb 0.500 0.500 0.000
Sb 0.500 0.000 0.000
O 0.343 0.437 0.660
O 0.892 0.250 0.399
O 0.657 0.937 0.340
O 0.604 0.750 0.874
O 0.800 0.074 0.879
O 0.200 0.926 0.121
O 0.80... |
Below is a description of a material. | The chemical formula is: CaCO3.
The XRD pattern shows main peaks at: 22.9°(0.09), 29.5°(1.0), 35.6°(0.16), 39.2°(0.22), 42.8°(0.18), 46.9°(0.07), 47.9°(0.22), 48.5°(0.25), 56.8°(0.12), 64.0°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-9573 | 6.33 6.33 6.33
46 46 46
Ca 0.500 0.500 0.500
Ca 0.000 0.000 0.000
C 0.750 0.750 0.750
C 0.250 0.250 0.250
O 0.750 0.493 0.007
O 0.007 0.750 0.493
O 0.507 0.993 0.250
O 0.250 0.507 0.993
O 0.993 0.250 0.507
O 0.493 0.007 0.750 |
Below is a description of a material. | The chemical formula is: GaSb.
The XRD pattern shows main peaks at: 22.6°(0.15), 32.2°(0.96), 32.5°(1.0), 46.4°(0.78), 57.6°(0.2), 63.3°(0.28), 67.5°(0.26), 76.5°(0.14), 81.8°(0.26).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-111058 | 4.24 4.24 4.24
98 98 136
Ga 0.750 0.250 0.500
Sb 0.000 0.000 0.000 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.