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: MgBr.
The XRD pattern shows main peaks at: 18.8°(0.49), 28.3°(1.0), 30.4°(0.36), 37.7°(0.47), 38.2°(0.14), 42.5°(0.39), 48.7°(0.26), 52.7°(0.16), 57.3°(0.12), 58.8°(0.05), 59.6°(0.06), 63.6°(0.13), 66.7°(0.07), 73.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-120318 | 3.74 3.73 5.18
68 90 120
Mg 0.128 0.981 0.937
Br 0.917 0.562 0.563 |
Below is a description of a material. | The chemical formula is: ZnPPt.
The XRD pattern shows main peaks at: 25.3°(0.46), 25.8°(0.18), 36.5°(1.0), 44.7°(0.43), 52.3°(0.16), 53.1°(0.08), 59.0°(0.25), 59.7°(0.1), 71.0°(0.06), 71.8°(0.23), 76.9°(0.23), 82.3°(0.08), 89.6°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-184765 | 4.06 4.06 3.45
90 90 120
Zn -0.000 -0.000 0.000
P 0.333 0.667 0.500
Pt 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: Dy2IrRh.
The XRD pattern shows main peaks at: 37.2°(1.0), 53.7°(0.19), 67.1°(0.34), 79.4°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41240 | 4.83 4.83 4.83
60 60 60
Dy 0.000 0.000 0.000
Dy 0.500 0.500 0.500
Ir 0.250 0.250 0.250
Rh 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: AlCo2O4.
The XRD pattern shows main peaks at: 19.0°(0.08), 21.9°(0.05), 31.2°(0.43), 36.7°(1.0), 44.7°(0.13), 55.4°(0.12), 59.2°(0.31), 65.0°(0.35), 73.8°(0.05), 77.0°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-47528 | 5.74 5.74 5.74
60 90 120
Al 0.500 0.000 0.500
Al -0.000 0.500 0.500
Co 0.500 0.000 -0.000
Co 0.124 0.250 0.126
Co 0.500 0.500 0.500
Co 0.876 0.750 0.874
O 0.740 0.029 0.731
O 0.740 0.471 0.289
O 0.742 0.477 0.735
O 0.288 0.023 0.735
O 0.712 0.977 0.265
O 0.258 0.523 0.265
O 0.260 0.971 0.269
O 0.260 0.529 0.711 |
Below is a description of a material. | The chemical formula is: Be4TcW.
The XRD pattern shows main peaks at: 24.8°(1.0), 28.7°(0.09), 41.0°(0.81), 48.5°(0.61), 59.4°(0.12), 74.7°(0.26), 89.0°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-189777 | 4.40 4.40 4.40
60 60 60
Be 0.122 0.626 0.626
Be 0.626 0.626 0.626
Be 0.626 0.122 0.626
Be 0.626 0.626 0.122
Tc 0.250 0.250 0.250
W 0.000 0.000 -0.000 |
Below is a description of a material. | The chemical formula is: PHF.
The XRD pattern shows main peaks at: 27.9°(1.0), 33.8°(0.73), 44.4°(0.5), 49.4°(0.69), 57.7°(0.11), 61.2°(0.66), 68.6°(0.13), 71.2°(0.07), 78.1°(0.1), 89.1°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-121008 | 3.69 3.69 2.65
90 90 119
P 0.667 0.333 0.000
H 0.333 0.667 0.000
F 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: NaHSe.
The XRD pattern shows main peaks at: 21.9°(1.0), 30.3°(0.34), 37.7°(0.5), 38.4°(0.53), 44.6°(0.15), 49.7°(0.48), 54.9°(0.17), 60.3°(0.12), 67.6°(0.09), 69.0°(0.15), 69.4°(0.09), 76.3°(0.13), 77.6°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-135012 | 4.69 4.69 2.95
90 90 120
Na 0.333 0.667 0.000
H 0.000 0.000 0.000
Se 0.667 0.333 0.000 |
Below is a description of a material. | The chemical formula is: Ni3S.
The XRD pattern shows main peaks at: 31.9°(0.07), 34.2°(0.07), 42.9°(0.19), 43.3°(0.18), 44.4°(1.0), 51.5°(0.05), 54.8°(0.15), 56.9°(0.06), 70.9°(0.09), 72.0°(0.07), 79.7°(0.05), 88.0°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38656 | 5.32 3.35 5.32
90 104 90
Ni 0.178 0.750 0.415
Ni 0.105 0.750 0.895
Ni 0.585 0.750 0.822
Ni 0.822 0.250 0.585
Ni 0.895 0.250 0.105
Ni 0.415 0.250 0.178
S 0.285 0.250 0.715
S 0.715 0.750 0.285 |
Below is a description of a material. | The chemical formula is: CuAsF7.
The XRD pattern shows main peaks at: 16.3°(1.0), 19.1°(0.72), 25.1°(0.73), 28.3°(0.28), 30.4°(0.85), 32.7°(0.19), 33.0°(0.35), 41.9°(0.15), 44.0°(0.1), 45.4°(0.18), 51.5°(0.31), 52.4°(0.11), 53.7°(0.18), 56.9°(0.14), 59.1°(0.09), 63.1°(0.13), 67.9°(0.17), 68.5°(0.08).
Generate atomic st... | JVASP-163472 | 6.25 6.99 7.21
118 115 90
Cu -0.000 0.000 -0.000
Cu -0.000 0.500 -0.000
As -0.000 0.000 0.500
As 0.500 0.500 0.500
F 0.110 0.750 0.000
F 0.890 0.250 -0.000
F 0.288 0.010 0.521
F 0.767 0.490 0.479
F 0.372 0.565 0.267
F 0.106 0.935 0.733
F 0.628 0.798 0.733
F 0.894 0.702 0.267
F 0.628 0.435 0.733
F 0.894 0.065 0.267
F 0.... |
Below is a description of a material. | The chemical formula is: Pr3Ti.
The XRD pattern shows main peaks at: 18.0°(0.11), 25.5°(0.1), 31.4°(1.0), 36.4°(0.5), 40.9°(0.06), 52.4°(0.33), 62.4°(0.41), 65.5°(0.12), 77.3°(0.05), 85.8°(0.17), 88.6°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-105243 | 4.94 4.94 4.94
90 90 90
Pr 0.000 0.500 0.500
Pr 0.500 0.000 0.500
Pr 0.500 0.500 0.000
Ti 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Li3Nb4NiO12.
The XRD pattern shows main peaks at: 23.5°(1.0), 32.3°(0.55), 34.7°(0.4), 39.7°(0.09), 42.3°(0.13), 48.1°(0.25), 52.5°(0.25), 55.8°(0.16), 60.6°(0.14), 62.1°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-142647 | 5.58 11.17 9.89
27 49 55
Li 0.278 0.501 0.282
Li 0.788 0.500 0.781
Li 0.778 -0.000 0.787
Nb -0.002 0.502 0.999
Nb 0.500 0.501 0.497
Nb 0.002 -0.001 -0.000
Nb 0.500 0.001 0.502
Ni 0.298 1.000 0.295
O 0.724 0.365 0.371
O 0.599 0.175 0.872
O 0.223 0.133 0.605
O 0.868 0.694 0.219
O 0.103 0.323 0.722
O 0.221 0.635 0.602
O 0... |
Below is a description of a material. | The chemical formula is: BaGaSnH.
The XRD pattern shows main peaks at: 27.9°(1.0), 33.4°(0.14), 39.2°(0.39), 40.5°(0.12), 48.8°(0.21), 52.4°(0.23), 56.4°(0.14), 64.3°(0.18), 70.8°(0.07), 80.8°(0.06), 84.1°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-35742 | 4.59 4.59 5.37
90 90 120
Ba 0.000 0.000 0.000
Ga 0.667 0.333 0.414
Sn 0.333 0.667 0.544
H 0.667 0.333 0.086 |
Below is a description of a material. | The chemical formula is: LiVF4.
The XRD pattern shows main peaks at: 19.4°(1.0), 27.4°(0.38), 27.7°(0.31), 28.9°(0.14), 35.0°(0.17), 40.2°(0.76), 44.5°(0.33), 49.6°(0.1), 53.5°(0.29), 53.9°(0.23), 56.6°(0.08), 57.3°(0.11), 59.8°(0.13), 63.5°(0.06), 64.7°(0.07), 67.0°(0.06), 68.6°(0.26), 72.3°(0.13), 77.5°(0.09), 87.5°(... | JVASP-112438 | 4.58 4.58 6.19
90 90 89
Li 0.500 0.500 0.750
Li 0.500 0.500 0.250
V 0.000 0.000 0.000
V 0.000 0.000 0.500
F 0.193 0.193 0.250
F 0.193 0.193 0.750
F 0.294 0.706 0.500
F 0.294 0.706 -0.000
F 0.706 0.294 0.000
F 0.706 0.294 0.500
F 0.807 0.807 0.250
F 0.807 0.807 0.750 |
Below is a description of a material. | The chemical formula is: Be2IrRh.
The XRD pattern shows main peaks at: 18.9°(0.17), 25.0°(1.0), 28.4°(0.06), 35.4°(0.07), 38.3°(0.32), 39.2°(0.64), 41.7°(0.73), 50.6°(0.18), 51.4°(0.17), 52.0°(0.3), 57.9°(0.11), 58.7°(0.1), 68.2°(0.15), 69.2°(0.07), 73.2°(0.05), 74.5°(0.14), 82.1°(0.06), 84.2°(0.09).
Generate atomic st... | JVASP-77079 | 9.57 6.78 5.58
22 29 19
Be 0.750 0.001 0.998
Be 0.250 0.999 0.002
Ir 0.500 -0.000 -0.000
Rh 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Tb3AlC.
The XRD pattern shows main peaks at: 16.6°(0.4), 23.6°(0.17), 29.0°(1.0), 33.6°(0.63), 37.7°(0.21), 41.5°(0.08), 48.3°(0.45), 51.4°(0.11), 57.3°(0.44), 60.1°(0.16), 70.7°(0.07), 73.2°(0.06), 78.1°(0.17), 80.6°(0.2).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-15858 | 5.33 5.33 5.33
90 90 90
Tb 0.000 0.500 0.500
Tb 0.500 0.500 0.000
Tb 0.500 0.000 0.500
Al 0.500 0.500 0.500
C 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: SbPO4.
The XRD pattern shows main peaks at: 18.8°(0.14), 21.9°(0.54), 22.9°(0.3), 24.5°(1.0), 26.0°(0.81), 27.1°(0.23), 30.1°(0.54), 36.0°(0.34), 38.1°(0.5), 42.3°(0.17), 42.7°(0.19), 43.4°(0.21), 44.0°(0.23), 46.7°(0.16), 48.5°(0.22), 50.3°(0.21), 53.4°(0.12), 54.1°(0.14), 57.9°(0.22), 65.3°(0... | JVASP-9408 | 4.75 6.86 5.07
90 95 90
Sb 0.193 0.750 0.168
Sb 0.807 0.250 0.832
P 0.716 0.750 0.612
P 0.284 0.250 0.388
O 0.176 0.428 0.225
O 0.824 0.928 0.775
O 0.824 0.572 0.775
O 0.176 0.072 0.225
O 0.186 0.250 0.675
O 0.814 0.750 0.325
O 0.613 0.250 0.440
O 0.387 0.750 0.560 |
Below is a description of a material. | The chemical formula is: BaPb3.
The XRD pattern shows main peaks at: 30.2°(1.0), 35.0°(0.52), 50.3°(0.36), 59.8°(0.45), 62.8°(0.12), 73.9°(0.06), 81.9°(0.19), 84.5°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-107433 | 5.13 5.13 5.13
90 90 90
Ba 0.000 0.000 0.000
Pb 0.000 0.500 0.500
Pb 0.500 0.000 0.500
Pb 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: NiAg3.
The XRD pattern shows main peaks at: 39.1°(1.0), 45.5°(0.51), 66.3°(0.31), 79.8°(0.35), 84.1°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-128954 | 3.99 3.99 3.99
90 90 90
Ni 0.000 0.000 0.000
Ag 0.000 0.500 0.500
Ag 0.500 0.000 0.500
Ag 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: InSCl.
The XRD pattern shows main peaks at: 19.5°(0.38), 25.0°(1.0), 29.4°(0.1), 30.3°(0.07), 32.7°(0.41), 34.2°(0.2), 37.6°(0.79), 38.4°(0.91), 39.5°(0.12), 47.0°(0.37), 51.3°(0.14), 53.9°(0.22), 55.7°(0.28), 61.7°(0.35), 63.0°(0.12), 68.6°(0.11), 75.8°(0.21), 78.1°(0.06), 81.0°(0.08), 81.5°(0... | JVASP-138598 | 3.87 3.87 9.12
90 90 90
In 0.500 0.000 0.746
In 0.000 0.500 0.254
S 0.500 0.500 0.000
S 0.000 0.000 0.000
Cl 0.000 0.500 0.633
Cl 0.500 0.000 0.367 |
Below is a description of a material. | The chemical formula is: BeBiP.
The XRD pattern shows main peaks at: 14.9°(1.0), 24.7°(0.58), 26.7°(0.29), 28.3°(0.48), 30.1°(0.4), 31.1°(0.22), 32.1°(0.36), 35.8°(0.26), 37.9°(0.38), 39.2°(0.21), 41.8°(0.3), 42.5°(0.34), 46.2°(0.25), 51.9°(0.15), 54.8°(0.11), 58.9°(0.13), 62.9°(0.1), 63.6°(0.1), 64.5°(0.13), 71.1°(0.1... | JVASP-135924 | 6.51 3.66 3.16
90 90 65
Be -0.153 -0.006 0.000
Bi 0.467 -0.137 0.000
P -0.002 0.383 0.000 |
Below is a description of a material. | The chemical formula is: MgPbO.
The XRD pattern shows main peaks at: 12.2°(1.0), 24.5°(0.31), 26.7°(0.7), 29.5°(0.5), 36.6°(0.44), 38.1°(0.26), 40.2°(0.24), 45.9°(0.23), 46.3°(0.19), 54.3°(0.13), 55.0°(0.09), 56.6°(0.09), 57.8°(0.15), 61.1°(0.11), 62.2°(0.13), 63.6°(0.12), 64.8°(0.11), 67.9°(0.16), 74.7°(0.1), 83.9°(0.... | JVASP-121221 | 3.34 3.34 7.26
90 90 90
Mg 0.000 0.000 0.554
Pb 0.000 0.000 0.087
O 0.000 0.000 0.805 |
Below is a description of a material. | The chemical formula is: S2N.
The XRD pattern shows main peaks at: 23.6°(0.24), 27.8°(1.0), 29.0°(0.79), 30.4°(0.31), 36.0°(0.19), 36.8°(0.13), 40.6°(0.57), 41.7°(0.25), 46.1°(0.18), 51.0°(0.06), 56.7°(0.07), 57.3°(0.09), 59.1°(0.08), 62.1°(0.07), 63.3°(0.06), 65.5°(0.1), 66.3°(0.06), 67.5°(0.07), 69.4°(0.11), 70.5°(0.... | JVASP-113466 | 3.77 3.21 4.99
90 92 90
S -0.408 0.000 -0.138
S 0.008 0.000 0.405
N 0.800 0.000 0.133 |
Below is a description of a material. | The chemical formula is: TiFeH2.
The XRD pattern shows main peaks at: 37.0°(0.07), 38.2°(0.24), 39.5°(0.34), 42.1°(1.0), 43.2°(0.18), 56.1°(0.15), 65.8°(0.06), 68.3°(0.07), 71.7°(0.07), 73.5°(0.15), 79.6°(0.07), 81.9°(0.08), 85.1°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-91661 | 2.84 4.56 4.71
90 90 90
Ti 0.500 0.300 0.290
Ti 0.500 0.800 0.710
Fe 0.000 0.791 0.193
Fe 0.000 0.291 0.807
H 0.500 0.438 0.911
H 0.500 0.938 0.089
H 0.000 0.552 0.492
H 0.000 0.052 0.508 |
Below is a description of a material. | The chemical formula is: LiMnP3HO10.
The XRD pattern shows main peaks at: 15.1°(1.0), 17.9°(0.07), 20.1°(0.06), 21.0°(0.06), 26.5°(0.08), 29.7°(0.23), 30.4°(0.25), 36.3°(0.05), 44.3°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-48295 | 6.21 6.21 6.47
71 108 97
Li -0.110 -0.110 0.500
Mn 0.679 0.679 -0.000
P 0.203 0.561 0.089
P 0.581 0.581 0.500
P 0.561 0.203 0.911
H 0.231 0.231 0.000
O 0.357 0.673 0.938
O 0.700 0.991 -0.001
O 0.619 0.755 0.628
O 0.326 0.596 0.339
O 0.306 0.167 0.878
O 0.167 0.306 0.122
O 0.596 0.326 0.661
O 0.755 0.619 0.372
O 0.991 0... |
Below is a description of a material. | The chemical formula is: TiBeCo2.
The XRD pattern shows main peaks at: 22.9°(0.08), 28.9°(0.33), 44.1°(0.11), 44.7°(1.0), 46.7°(0.22), 54.6°(0.26), 63.0°(0.07), 74.6°(0.17), 80.9°(0.07), 85.3°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-71759 | 4.56 4.56 4.56
136 136 62
Ti 0.500 0.500 0.000
Be 0.750 0.250 0.500
Co 0.000 0.000 0.000
Co 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: Nd3Dy.
The XRD pattern shows main peaks at: 28.3°(0.22), 30.5°(0.26), 32.2°(1.0), 42.1°(0.15), 50.0°(0.18), 55.3°(0.22), 59.7°(0.21), 60.8°(0.15), 77.8°(0.08), 84.9°(0.09), 89.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-172258 | 7.29 7.29 5.86
90 90 120
Nd 0.168 0.335 0.250
Nd 0.665 0.832 0.250
Nd 0.168 0.832 0.250
Nd 0.832 0.665 0.750
Nd 0.335 0.168 0.750
Nd 0.832 0.168 0.750
Dy 0.333 0.667 0.750
Dy 0.667 0.333 0.250 |
Below is a description of a material. | The chemical formula is: ScAlSi.
The XRD pattern shows main peaks at: 29.6°(0.28), 32.7°(0.2), 36.0°(1.0), 37.7°(0.36), 39.7°(0.47), 40.5°(0.3), 41.3°(0.86), 46.6°(0.34), 50.1°(0.14), 59.4°(0.12), 61.4°(0.17), 63.4°(0.17), 68.4°(0.1), 70.8°(0.1), 74.4°(0.13), 78.7°(0.1), 79.4°(0.09), 79.8°(0.17), 82.8°(0.1), 86.9°(0.1)... | JVASP-179663 | 5.25 5.25 5.48
90 90 136
Sc 0.308 0.692 0.250
Sc 0.692 0.308 0.750
Al 0.000 -0.000 0.500
Al 0.000 -0.000 -0.000
Si 0.390 0.610 0.750
Si 0.610 0.390 0.250 |
Below is a description of a material. | The chemical formula is: KPF6.
The XRD pattern shows main peaks at: 19.1°(0.36), 25.0°(1.0), 29.2°(0.63), 38.3°(0.2), 40.7°(0.54), 46.7°(0.87), 66.0°(0.13), 66.5°(0.27), 69.7°(0.12), 80.8°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-4471 | 4.74 4.74 4.74
97 97 97
K 0.500 0.500 0.500
P 0.000 0.000 0.000
F 0.794 0.076 0.724
F 0.076 0.724 0.794
F 0.276 0.206 0.924
F 0.924 0.276 0.206
F 0.206 0.924 0.276
F 0.724 0.794 0.076 |
Below is a description of a material. | The chemical formula is: SiO2.
The XRD pattern shows main peaks at: 14.2°(0.97), 15.4°(1.0), 21.0°(0.13), 25.4°(0.97), 27.4°(0.11), 28.6°(0.11), 31.0°(0.13), 32.6°(0.15), 35.7°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-22614 | 7.56 7.56 7.56
111 111 111
Si 0.202 0.725 0.925
Si 0.725 0.925 0.202
Si 0.798 0.275 0.075
Si 0.275 0.075 0.798
Si 0.925 0.202 0.725
Si 0.075 0.798 0.275
O 0.761 -0.005 0.450
O 0.216 0.853 0.162
O 0.147 0.838 0.784
O 0.162 0.216 0.853
O 0.838 0.784 0.147
O -0.005 0.450 0.761
O 0.450 0.761 -0.005
O 0.239 0.005 0.550
O 0.... |
Below is a description of a material. | The chemical formula is: HoFeO3.
The XRD pattern shows main peaks at: 23.7°(0.18), 24.3°(0.13), 26.7°(0.3), 32.4°(0.15), 34.2°(1.0), 34.6°(0.19), 35.2°(0.25), 40.9°(0.1), 43.2°(0.1), 44.2°(0.11), 48.6°(0.15), 49.7°(0.24), 50.2°(0.15), 54.3°(0.2), 60.6°(0.06), 62.5°(0.27), 66.0°(0.11), 72.0°(0.07), 83.7°(0.05), 87.0°(0.... | JVASP-116778 | 5.09 5.53 7.34
90 90 90
Ho 0.023 0.923 0.750
Ho 0.523 0.577 0.250
Ho 0.477 0.423 0.750
Ho 0.977 0.077 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 0.603 0.030 0.750
O 0.103 0.470 0.250
O 0.688 0.303 0.051
O 0.188 0.197 0.949
O 0.812 0.803 0.449
O 0.188 0.197 0.551
O 0.312 ... |
Below is a description of a material. | The chemical formula is: PdS.
The XRD pattern shows main peaks at: 23.5°(0.09), 27.4°(0.1), 30.1°(0.68), 30.6°(0.83), 33.2°(0.36), 33.6°(1.0), 41.2°(0.14), 48.0°(0.26), 49.6°(0.14), 50.2°(0.1), 50.6°(0.14), 51.7°(0.33), 52.2°(0.44), 55.0°(0.18), 56.6°(0.19), 64.3°(0.12), 65.4°(0.14), 78.0°(0.08), 78.9°(0.15), 82.9°(0.1... | JVASP-23395 | 6.51 6.51 6.68
90 90 90
Pd 0.531 0.742 0.000
Pd 0.258 0.531 0.500
Pd 0.742 0.469 0.500
Pd 0.469 0.258 0.000
Pd 0.000 0.000 0.750
Pd 0.000 0.000 0.250
Pd 0.500 0.000 0.500
Pd 0.000 0.500 0.000
S 0.194 0.308 0.771
S 0.692 0.194 0.271
S 0.308 0.806 0.271
S 0.806 0.692 0.771
S 0.806 0.692 0.229
S 0.308 0.806 0.729
S 0.692 ... |
Below is a description of a material. | The chemical formula is: Ni6SnSe2.
The XRD pattern shows main peaks at: 9.4°(0.42), 27.9°(0.27), 28.6°(0.07), 34.1°(0.08), 39.3°(0.76), 45.1°(1.0), 48.6°(0.21), 49.1°(0.52), 71.9°(0.17), 89.1°(0.25).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-102185 | 9.73 9.73 9.73
157 157 31
Ni 0.501 0.501 -0.000
Ni 0.900 0.400 0.500
Ni 0.400 0.900 0.500
Ni 0.102 0.602 0.500
Ni 0.602 0.102 0.500
Ni 0.801 0.801 0.000
Sn 0.001 0.001 -0.000
Se 0.316 0.316 0.000
Se 0.678 0.678 -0.000 |
Below is a description of a material. | The chemical formula is: ScP3.
The XRD pattern shows main peaks at: 26.7°(0.11), 30.4°(0.26), 35.2°(1.0), 35.6°(0.59), 36.2°(0.62), 36.9°(0.21), 41.4°(0.2), 42.9°(0.39), 45.2°(0.43), 47.5°(0.31), 51.7°(0.28), 52.2°(0.14), 54.7°(0.08), 56.3°(0.1), 58.3°(0.1), 64.4°(0.19), 68.3°(0.09), 70.4°(0.1), 72.9°(0.14), 79.8°(0.08... | JVASP-123616 | 3.53 3.84 5.35
94 109 89
Sc 0.339 -0.025 0.679
P 0.621 0.069 0.243
P 0.129 0.462 0.257
P 0.911 0.494 0.821 |
Below is a description of a material. | The chemical formula is: Ho2Co2I.
The XRD pattern shows main peaks at: 10.6°(0.12), 26.3°(0.23), 26.8°(0.13), 28.4°(0.08), 30.8°(0.09), 34.0°(1.0), 46.4°(0.4), 58.7°(0.2), 77.9°(0.17), 86.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-111308 | 3.92 3.92 16.76
90 90 120
Ho 0.000 0.000 0.103
Ho 0.000 0.000 0.897
Ho 0.000 0.000 0.603
Ho 0.000 0.000 0.397
Co 0.333 0.667 0.502
Co 0.667 0.333 0.498
Co 0.667 0.333 0.002
Co 0.333 0.667 0.998
I 0.333 0.667 0.250
I 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: PbO.
The XRD pattern shows main peaks at: 28.8°(1.0), 30.0°(0.23), 32.3°(0.22), 37.4°(0.17), 44.7°(0.16), 48.7°(0.13), 50.2°(0.13), 52.6°(0.2), 55.4°(0.17), 59.6°(0.14), 62.3°(0.13), 72.6°(0.07), 78.6°(0.06), 81.0°(0.06), 87.6°(0.07).
Generate atomic structure description with lattice lengths, ... | JVASP-149884 | 5.95 5.55 4.81
90 90 90
Pb 0.270 0.010 0.690
Pb 0.730 0.990 0.190
Pb 0.730 0.510 0.690
Pb 0.270 0.490 0.190
O 0.361 0.088 0.190
O 0.639 0.912 0.690
O 0.639 0.588 0.190
O 0.361 0.412 0.690 |
Below is a description of a material. | The chemical formula is: CaIn2Pt.
The XRD pattern shows main peaks at: 16.9°(0.86), 20.3°(0.35), 24.6°(0.46), 28.1°(0.15), 31.5°(0.69), 34.6°(0.81), 36.0°(0.3), 39.9°(0.7), 40.6°(1.0), 41.1°(0.62), 44.6°(0.14), 45.5°(0.16), 55.7°(0.17), 59.5°(0.28), 63.7°(0.12), 65.8°(0.27), 68.0°(0.18), 74.4°(0.17), 78.5°(0.17), 83.6°... | JVASP-149761 | 5.69 5.69 7.97
90 90 134
Ca 0.068 0.932 0.750
Ca 0.932 0.068 0.250
In 0.358 0.642 0.949
In 0.642 0.358 0.449
In 0.358 0.642 0.551
In 0.642 0.358 0.051
Pt 0.782 0.218 0.750
Pt 0.218 0.782 0.250 |
Below is a description of a material. | The chemical formula is: SrY.
The XRD pattern shows main peaks at: 27.2°(0.23), 28.3°(0.28), 30.7°(1.0), 39.6°(0.15), 48.0°(0.18), 51.6°(0.21), 56.7°(0.23), 58.1°(0.16), 73.2°(0.08), 78.6°(0.13), 79.0°(0.08), 81.8°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-100501 | 3.79 3.79 6.31
90 90 120
Sr 0.667 0.333 0.500
Y 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: Hg2I3Br.
The XRD pattern shows main peaks at: 13.3°(0.71), 22.7°(0.24), 23.7°(1.0), 26.4°(0.99), 27.5°(0.07), 30.4°(0.57), 31.2°(0.64), 35.3°(0.14), 36.2°(0.08), 39.2°(0.38), 40.9°(0.25), 41.4°(0.28), 43.5°(0.18), 48.9°(0.11), 49.4°(0.09), 51.0°(0.41), 58.4°(0.1), 64.3°(0.1).
Generate atomic st... | JVASP-109400 | 4.38 4.38 13.36
89 89 63
Hg 0.655 0.655 0.659
Hg 0.346 0.346 0.174
I 0.389 0.389 0.522
I 0.610 0.610 0.036
I 0.911 0.911 0.803
Br 0.089 0.089 0.300 |
Below is a description of a material. | The chemical formula is: Sm2ErMg.
The XRD pattern shows main peaks at: 19.8°(0.19), 22.9°(0.06), 32.6°(1.0), 38.5°(0.1), 46.8°(0.19), 58.2°(0.39), 68.3°(0.11), 77.8°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-157009 | 5.49 5.49 5.49
60 60 60
Sm 0.000 0.000 0.000
Sm 0.500 0.500 0.500
Er 0.250 0.250 0.250
Mg 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: BiAuO3.
The XRD pattern shows main peaks at: 30.8°(1.0), 44.1°(0.26), 54.7°(0.44), 64.1°(0.17), 72.8°(0.18), 81.0°(0.06), 89.1°(0.23).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-137208 | 4.11 4.11 4.11
90 90 90
Bi 0.000 0.000 0.000
Au 0.500 0.500 0.500
O 0.500 0.500 0.000
O 0.500 0.000 0.500
O 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: HfCr2.
The XRD pattern shows main peaks at: 21.8°(0.31), 36.0°(0.82), 42.5°(1.0), 44.4°(0.1), 64.7°(0.3), 69.1°(0.33), 76.3°(0.23).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-19849 | 4.99 4.99 4.99
60 60 60
Hf 0.875 0.875 0.875
Hf 0.125 0.125 0.125
Cr 0.500 0.500 0.500
Cr 0.500 0.500 -0.000
Cr 0.000 0.500 0.500
Cr 0.500 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Ho2Te3.
The XRD pattern shows main peaks at: 13.0°(0.19), 21.3°(0.07), 29.2°(1.0), 41.8°(0.66), 51.8°(0.14), 68.7°(0.11), 76.4°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-111678 | 14.32 13.65 7.48
79 69 30
Ho 0.333 0.333 0.167
Ho 0.167 0.167 0.333
Ho 0.917 0.917 0.083
Ho 0.083 0.083 0.917
Ho 1.000 1.000 0.500
Ho 0.500 0.500 1.000
Ho 0.250 0.250 0.750
Ho 0.750 0.750 0.250
Te 0.418 0.916 0.585
Te 0.585 0.082 0.418
Te 0.168 0.665 0.334
Te 0.334 0.832 0.168
Te 0.832 0.334 0.665
Te 0.503 0.997 0.997
... |
Below is a description of a material. | The chemical formula is: V4P2O13.
The XRD pattern shows main peaks at: 18.6°(0.1), 24.0°(0.17), 24.9°(0.12), 25.5°(0.26), 27.5°(0.9), 28.2°(1.0), 28.9°(0.14), 29.8°(0.69), 30.4°(0.11), 31.4°(0.51), 33.7°(0.11), 36.5°(0.12), 38.5°(0.12), 40.0°(0.1), 44.9°(0.27), 46.1°(0.47), 46.8°(0.11), 53.7°(0.12), 66.3°(0.19), 67.0°(... | JVASP-45923 | 4.91 4.91 8.68
88 100 99
V 0.750 0.043 0.318
V 0.938 0.838 0.642
V 0.438 0.531 0.065
V 0.595 0.275 0.714
P 0.988 0.986 0.999
P 0.243 0.566 0.413
O 0.081 0.290 0.044
O 0.259 0.036 0.687
O 0.529 0.426 0.897
O 0.448 0.558 0.569
O 0.406 0.722 0.290
O 0.708 0.079 0.528
O 0.595 0.284 0.208
O 0.116 0.273 0.358
O 0.940 0.513 0... |
Below is a description of a material. | The chemical formula is: Ce3SiS2.
The XRD pattern shows main peaks at: 26.5°(0.71), 30.7°(1.0), 44.0°(0.63), 52.2°(0.29), 54.6°(0.16), 64.0°(0.09), 72.7°(0.23), 80.7°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-102788 | 7.12 7.12 7.12
146 131 60
Ce 0.000 0.000 0.000
Ce 0.670 0.670 -0.000
Ce 0.330 0.330 0.000
Si 0.500 -0.000 0.500
S 0.165 0.665 0.500
S 0.835 0.335 0.500 |
Below is a description of a material. | The chemical formula is: BaCaBr2.
The XRD pattern shows main peaks at: 11.1°(0.2), 21.1°(0.12), 22.4°(0.26), 24.0°(0.14), 30.1°(0.82), 31.0°(1.0), 37.8°(0.26), 40.3°(0.17), 43.1°(0.27), 49.0°(0.11), 50.9°(0.13), 54.0°(0.4), 55.7°(0.12), 60.4°(0.11), 62.5°(0.1), 64.6°(0.08), 68.8°(0.11), 70.9°(0.13), 71.4°(0.09), 87.2°(... | JVASP-69163 | 4.20 4.20 7.94
90 90 90
Ba 0.500 0.500 0.810
Ca 0.000 0.000 0.390
Br 0.000 0.000 0.007
Br 0.500 0.500 0.293 |
Below is a description of a material. | The chemical formula is: BaPr3.
The XRD pattern shows main peaks at: 27.1°(0.07), 28.1°(0.4), 28.6°(0.34), 30.7°(1.0), 34.8°(0.24), 39.8°(0.09), 45.6°(0.09), 47.9°(0.27), 56.7°(0.27), 58.0°(0.17), 78.4°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-123995 | 3.80 3.80 12.48
90 90 119
Ba 0.000 0.000 0.000
Pr 0.000 0.000 0.500
Pr 0.333 0.667 0.267
Pr 0.667 0.333 0.733 |
Below is a description of a material. | The chemical formula is: CeCd3.
The XRD pattern shows main peaks at: 34.8°(1.0), 50.1°(0.16), 62.4°(0.35), 73.5°(0.11), 84.0°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15088 | 5.15 5.15 5.15
60 60 60
Ce 0.000 0.000 0.000
Cd 0.500 0.500 0.500
Cd 0.250 0.250 0.250
Cd 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Rb3Mg.
The XRD pattern shows main peaks at: 17.1°(0.18), 23.0°(0.25), 25.4°(0.26), 26.3°(1.0), 34.5°(0.15), 40.4°(0.2), 45.4°(0.21), 48.4°(0.22), 48.9°(0.17), 62.4°(0.08), 68.0°(0.08), 71.6°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109301 | 8.93 8.93 7.01
90 90 120
Rb 0.176 0.351 0.250
Rb 0.176 0.824 0.250
Rb 0.649 0.824 0.250
Rb 0.351 0.176 0.750
Rb 0.824 0.176 0.750
Rb 0.824 0.649 0.750
Mg 0.667 0.333 0.250
Mg 0.333 0.667 0.750 |
Below is a description of a material. | The chemical formula is: Nd2SbO2.
The XRD pattern shows main peaks at: 29.7°(1.0), 31.7°(0.35), 39.4°(0.1), 45.4°(0.18), 51.4°(0.24), 55.2°(0.35), 61.7°(0.1), 65.5°(0.1), 66.2°(0.06), 74.2°(0.07), 75.2°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-171628 | 3.99 3.99 7.42
74 74 90
Nd 0.338 0.355 0.325
Nd 0.662 0.680 0.675
Sb -0.000 0.018 0.000
O 0.750 0.268 0.500
O 0.250 0.768 0.500 |
Below is a description of a material. | The chemical formula is: Pu7Zn.
The XRD pattern shows main peaks at: 12.3°(0.08), 15.0°(0.07), 32.0°(1.0), 39.6°(0.56), 48.5°(0.31), 51.0°(0.12), 55.0°(0.21), 58.1°(0.17), 61.0°(0.15), 63.1°(0.06), 67.1°(0.11), 73.0°(0.09), 83.4°(0.12), 84.8°(0.06), 85.3°(0.06), 88.9°(0.05).
Generate atomic structure description with l... | JVASP-130021 | 3.54 5.89 7.17
90 90 90
Pu 0.717 0.269 0.237
Pu 0.000 0.500 0.000
Pu 0.717 0.731 0.763
Pu 0.500 0.000 0.000
Pu 0.283 0.269 0.763
Pu 0.500 0.500 0.500
Pu 0.283 0.731 0.237
Zn 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: BeTc2Hg.
The XRD pattern shows main peaks at: 13.2°(0.13), 26.5°(0.27), 30.2°(0.3), 33.0°(0.41), 40.6°(1.0), 43.2°(0.51), 51.4°(0.19), 54.5°(0.06), 60.5°(0.14), 62.8°(0.15), 63.6°(0.14), 69.3°(0.07), 71.2°(0.06), 72.0°(0.1), 72.8°(0.09), 77.4°(0.28), 78.0°(0.07), 87.8°(0.06).
Generate atomic st... | JVASP-71078 | 2.96 2.96 6.73
90 90 90
Be 0.000 0.000 0.459
Tc 0.000 0.000 0.050
Tc 0.500 0.500 0.269
Hg 0.500 0.500 0.723 |
Below is a description of a material. | The chemical formula is: SrSmMg2.
The XRD pattern shows main peaks at: 19.3°(0.1), 22.4°(0.48), 31.8°(1.0), 37.5°(0.06), 39.2°(0.15), 45.6°(0.18), 51.4°(0.22), 56.7°(0.39), 66.5°(0.12), 71.1°(0.1), 75.6°(0.16), 80.0°(0.06), 88.7°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-157340 | 5.62 5.62 5.62
60 60 60
Sr 0.750 0.750 0.750
Sm 0.250 0.250 0.250
Mg 0.500 0.500 0.500
Mg 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: ZnSnO2.
The XRD pattern shows main peaks at: 18.2°(0.25), 22.9°(0.65), 27.0°(0.25), 28.2°(1.0), 28.7°(0.52), 31.4°(0.86), 32.2°(0.99), 33.5°(0.36), 34.2°(0.81), 35.2°(0.28), 38.5°(0.32), 39.5°(0.28), 44.0°(0.2), 45.7°(0.19), 49.9°(0.24), 50.7°(0.29), 54.1°(0.34), 55.0°(0.27), 62.1°(0.22), 65.6°... | JVASP-30684 | 3.39 10.40 8.14
93 77 70
Zn 0.110 0.057 0.155
Zn 0.886 0.922 0.874
Zn 0.906 0.760 0.157
Zn 0.090 0.220 0.871
Sn 0.793 0.194 0.516
Sn 0.229 0.403 0.226
Sn 0.767 0.577 0.802
Sn 0.203 0.786 0.512
O 0.800 0.660 0.570
O 0.585 0.273 0.774
O 0.411 0.707 0.255
O 0.196 0.320 0.458
O 0.294 0.016 0.870
O 0.916 0.263 0.134
O 0.702... |
Below is a description of a material. | The chemical formula is: DyVO4.
The XRD pattern shows main peaks at: 19.3°(0.3), 29.6°(1.0), 31.8°(0.13), 35.5°(0.18), 40.7°(0.15), 44.1°(0.07), 47.0°(0.1), 48.5°(0.26), 51.1°(0.12), 55.4°(0.17), 60.2°(0.29), 61.5°(0.11), 77.8°(0.07), 78.7°(0.11).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-151155 | 6.66 6.66 6.66
135 135 64
Dy 0.625 0.375 0.750
Dy 0.375 0.625 0.250
V 0.125 0.875 0.750
V 0.875 0.125 0.250
O 0.299 0.940 0.151
O 0.789 0.648 0.349
O 0.940 0.789 0.141
O 0.648 0.299 0.359
O 0.701 0.060 0.849
O 0.211 0.352 0.651
O 0.060 0.211 0.859
O 0.352 0.701 0.641 |
Below is a description of a material. | The chemical formula is: Te4Mo3WSe4.
The XRD pattern shows main peaks at: 2.4°(1.0), 4.8°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-29191 | 3.44 3.44 36.68
90 90 120
Te 0.333 0.667 0.332
Te 0.333 0.667 0.708
Te 0.333 0.667 0.231
Te 0.333 0.667 0.606
Mo 0.333 0.667 0.095
Mo 0.667 0.333 0.282
Mo 0.667 0.333 0.657
W 0.333 0.667 0.469
Se 0.667 0.333 0.050
Se 0.667 0.333 0.425
Se 0.667 0.333 0.140
Se 0.667 0.333 0.514 |
Below is a description of a material. | The chemical formula is: BeCo2Hg.
The XRD pattern shows main peaks at: 23.0°(0.06), 27.2°(1.0), 42.3°(0.92), 43.0°(0.3), 46.9°(0.17), 50.4°(0.27), 58.2°(0.26), 65.5°(0.09), 68.4°(0.15), 71.3°(0.19), 74.0°(0.08), 83.9°(0.12), 87.0°(0.08), 89.2°(0.21).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-71659 | 4.64 4.64 4.64
134 134 66
Be 0.750 0.250 0.500
Co 0.000 0.000 0.000
Co 0.500 0.500 0.000
Hg 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: LaFeSi.
The XRD pattern shows main peaks at: 12.5°(0.08), 25.1°(0.94), 30.9°(0.26), 33.4°(1.0), 38.1°(0.17), 40.2°(0.69), 44.2°(0.53), 51.5°(0.29), 56.5°(0.45), 59.7°(0.18), 64.3°(0.19), 73.0°(0.05), 74.5°(0.38), 77.2°(0.08), 78.6°(0.18), 86.8°(0.05).
Generate atomic structure description with ... | JVASP-149457 | 4.10 4.10 7.09
90 90 90
La 0.250 0.250 0.688
La 0.750 0.750 0.312
Fe 0.750 0.250 0.000
Fe 0.250 0.750 0.000
Si 0.250 0.250 0.158
Si 0.750 0.750 0.842 |
Below is a description of a material. | The chemical formula is: RbAgF3.
The XRD pattern shows main peaks at: 20.3°(0.09), 28.8°(1.0), 41.2°(0.38), 51.1°(0.43), 59.7°(0.23), 67.7°(0.17), 75.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-21506 | 6.19 6.19 6.19
90 119 119
Rb -0.000 0.250 0.250
Rb -0.000 0.750 0.750
Ag 0.500 0.500 0.000
Ag 0.500 -0.000 0.500
F 0.001 0.250 0.750
F 0.500 0.750 0.750
F 0.500 0.250 0.250
F 0.999 0.750 0.250
F 0.500 0.750 0.250
F 0.500 0.250 0.750 |
Below is a description of a material. | The chemical formula is: Er2IrAu.
The XRD pattern shows main peaks at: 36.7°(1.0), 52.9°(0.16), 66.1°(0.35), 78.0°(0.11), 89.5°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-161280 | 4.90 4.90 4.90
60 60 60
Er 0.500 0.500 0.500
Er 0.000 0.000 0.000
Ir 0.750 0.750 0.750
Au 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: BaBeBr.
The XRD pattern shows main peaks at: 17.0°(0.45), 20.4°(0.67), 22.5°(1.0), 27.4°(0.6), 28.3°(0.28), 30.6°(0.44), 33.8°(0.42), 34.4°(0.25), 35.7°(0.58), 41.0°(0.52), 41.5°(0.32), 45.9°(0.14), 50.7°(0.11), 52.5°(0.07), 54.3°(0.19), 56.5°(0.08), 58.2°(0.24), 59.8°(0.18), 61.6°(0.12), 74.0°... | JVASP-133849 | 6.51 5.42 3.95
90 90 53
Ba -0.217 0.134 0.000
Be 0.419 -0.137 0.000
Br 0.170 0.360 0.000 |
Below is a description of a material. | The chemical formula is: Cr2CuO4.
The XRD pattern shows main peaks at: 30.3°(0.4), 35.7°(1.0), 37.3°(0.06), 43.4°(0.13), 57.4°(0.32), 63.0°(0.41).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-95392 | 5.90 5.90 5.90
89 120 120
Cr -0.000 0.500 0.500
Cr 1.000 0.500 0.000
Cr 0.500 0.500 0.500
Cr 0.500 -0.000 0.500
Cu 0.750 0.875 0.125
Cu 0.250 0.125 0.875
O 0.473 0.736 0.709
O 0.027 0.736 0.264
O 0.027 0.291 0.264
O 0.527 0.264 0.736
O 0.973 0.709 0.736
O 0.973 0.264 0.736
O 0.473 0.736 0.264
O 0.527 0.264 0.291 |
Below is a description of a material. | The chemical formula is: Li3Fe3O4F4.
The XRD pattern shows main peaks at: 9.4°(0.56), 18.5°(0.15), 20.8°(1.0), 26.5°(0.1), 34.1°(0.38), 36.9°(0.14), 38.0°(0.41), 38.7°(0.06), 41.6°(0.28), 42.7°(0.18), 47.1°(0.07), 53.7°(0.4), 54.6°(0.15), 62.2°(0.16), 65.8°(0.1), 68.0°(0.1), 76.2°(0.06).
Generate atomic structure descr... | JVASP-42423 | 4.80 2.84 9.43
90 89 90
Li 0.019 0.000 0.141
Li 0.522 0.000 0.064
Li 0.061 0.500 0.526
Fe 0.507 0.000 0.641
Fe 0.490 0.500 0.370
Fe -0.004 0.500 0.840
O 0.784 0.000 0.779
O 0.686 0.500 0.538
O 0.271 0.500 0.705
O 0.289 0.000 0.451
F 0.778 0.500 0.030
F 0.729 0.000 0.280
F 0.212 0.000 0.946
F 0.282 0.500 0.189 |
Below is a description of a material. | The chemical formula is: MnSbRh.
The XRD pattern shows main peaks at: 25.2°(0.59), 41.8°(1.0), 49.4°(0.28), 60.5°(0.16), 76.2°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-78667 | 4.33 4.33 4.33
60 60 60
Mn 0.000 0.000 0.000
Sb 0.250 0.250 0.250
Rh 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: NbAlO4.
The XRD pattern shows main peaks at: 14.2°(0.18), 17.3°(0.6), 23.8°(0.43), 24.6°(1.0), 28.6°(0.43), 29.5°(0.18), 30.6°(0.21), 32.9°(0.4), 35.0°(0.13), 36.2°(0.15), 38.8°(0.1), 43.4°(0.1), 44.2°(0.19), 45.5°(0.12), 47.8°(0.27), 48.3°(0.11), 50.8°(0.12), 56.6°(0.11), 57.8°(0.29), 61.6°(0.... | JVASP-24638 | 3.80 6.43 6.57
107 90 107
Nb 0.105 0.209 0.237
Nb 0.895 0.791 0.763
Al 0.798 0.596 0.176
Al 0.202 0.404 0.824
O 0.356 0.712 0.796
O 0.644 0.288 0.204
O 0.737 0.473 0.859
O 0.263 0.527 0.141
O 0.860 0.720 0.471
O 0.140 0.280 0.529
O 0.942 0.884 0.136
O 0.058 0.116 0.864 |
Below is a description of a material. | The chemical formula is: Ag2Se.
The XRD pattern shows main peaks at: 25.8°(0.06), 27.1°(0.6), 34.0°(1.0), 35.4°(0.1), 36.9°(0.55), 42.8°(0.82), 45.3°(0.37), 46.4°(0.36), 50.6°(0.06), 52.1°(0.06), 59.0°(0.08), 60.7°(0.08), 64.7°(0.14), 70.5°(0.16), 71.4°(0.15), 74.9°(0.07), 76.4°(0.05), 88.0°(0.08).
Generate atomic stru... | JVASP-18884 | 4.46 4.46 8.44
108 108 113
Ag 0.212 0.528 0.370
Ag 0.528 0.212 0.870
Ag 0.472 0.788 0.130
Ag 0.788 0.472 0.630
Se -0.000 -0.000 0.500
Se 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Rb2NaMoF6.
The XRD pattern shows main peaks at: 17.8°(0.24), 29.2°(1.0), 36.0°(0.17), 41.8°(0.49), 51.8°(0.39), 60.6°(0.29), 76.4°(0.09), 83.8°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-57084 | 6.11 6.11 6.11
60 60 60
Rb 0.250 0.250 0.250
Rb 0.750 0.750 0.750
Na 0.500 0.500 0.500
Mo 0.000 0.000 0.000
F 0.239 0.761 0.761
F 0.239 0.761 0.239
F 0.761 0.239 0.761
F 0.239 0.239 0.761
F 0.761 0.239 0.239
F 0.761 0.761 0.239 |
Below is a description of a material. | The chemical formula is: LiVCoO4.
The XRD pattern shows main peaks at: 18.9°(1.0), 36.4°(0.28), 37.0°(0.21), 38.2°(0.07), 44.3°(0.49), 45.1°(0.26), 58.9°(0.1), 64.0°(0.08), 65.1°(0.36), 81.7°(0.06), 82.6°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-45932 | 5.73 5.73 5.73
89 119 60
Li 0.750 0.123 0.627
Li 0.250 0.877 0.373
V 0.500 0.500 0.000
V -0.000 0.500 0.500
Co 0.500 0.000 -0.000
Co -0.000 0.500 0.000
O 0.527 0.739 0.788
O 0.973 0.739 0.235
O 0.977 0.283 0.241
O 0.523 0.736 0.241
O 0.477 0.264 0.759
O 0.023 0.717 0.759
O 0.027 0.261 0.765
O 0.473 0.261 0.212 |
Below is a description of a material. | The chemical formula is: Na3Pd.
The XRD pattern shows main peaks at: 21.6°(0.53), 25.0°(0.27), 35.6°(1.0), 42.0°(0.26), 44.0°(0.08), 51.3°(0.16), 64.0°(0.33).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-108660 | 5.04 5.04 5.04
60 60 60
Na 0.250 0.250 0.250
Na 0.750 0.750 0.750
Na 0.500 0.500 0.500
Pd 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Rb2PbO2.
The XRD pattern shows main peaks at: 14.4°(0.34), 16.6°(0.37), 18.6°(0.29), 26.8°(0.22), 27.6°(0.75), 28.0°(1.0), 28.7°(0.79), 30.9°(0.76), 33.0°(0.67), 33.7°(0.7), 34.8°(0.11), 44.9°(0.18), 45.8°(0.23), 46.7°(0.22), 47.0°(0.24), 47.9°(0.35), 56.7°(0.13), 57.1°(0.14), 57.8°(0.12), 58.3... | JVASP-163531 | 7.76 7.61 10.38
69 84 60
Rb 0.939 0.069 0.181
Rb 0.061 0.931 0.819
Rb 0.261 0.243 0.494
Rb 0.739 0.757 0.506
Rb 0.429 0.607 0.136
Rb 0.571 0.393 0.864
Rb 0.447 0.067 0.173
Rb 0.553 0.933 0.827
Pb 0.941 0.595 0.132
Pb 0.059 0.405 0.868
Pb 0.289 0.699 0.527
Pb 0.711 0.301 0.473
O 0.786 0.932 0.023
O 0.214 0.068 0.977
O 0... |
Below is a description of a material. | The chemical formula is: Ho2AlOs.
The XRD pattern shows main peaks at: 22.2°(0.19), 25.6°(0.05), 36.6°(1.0), 43.2°(0.11), 52.7°(0.18), 65.8°(0.36), 77.7°(0.11), 89.1°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38804 | 4.91 4.91 4.91
60 60 60
Ho 0.000 0.000 0.000
Ho 0.500 0.500 0.500
Al 0.250 0.250 0.250
Os 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: MgSc2Pd.
The XRD pattern shows main peaks at: 12.6°(0.76), 26.3°(0.05), 29.2°(0.18), 36.8°(1.0), 37.5°(0.54), 39.7°(0.18), 47.2°(0.18), 52.1°(0.08), 54.1°(0.17), 55.8°(0.06), 65.9°(0.15), 67.2°(0.33), 74.5°(0.08), 78.4°(0.09), 79.0°(0.05), 80.0°(0.05).
Generate atomic structure description with... | JVASP-189020 | 3.39 3.39 7.02
90 90 90
Sc 0.000 0.000 0.778
Sc -0.000 -0.000 0.222
Mg 0.500 0.500 0.500
Pd 0.500 0.500 -0.000 |
Below is a description of a material. | The chemical formula is: TaBeRu.
The XRD pattern shows main peaks at: 16.9°(0.26), 34.2°(0.46), 38.4°(1.0), 49.2°(0.35), 52.3°(0.06), 61.3°(0.18), 64.1°(0.18), 72.1°(0.15), 74.8°(0.14), 82.3°(0.18), 84.8°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-74184 | 3.02 3.02 5.24
90 90 120
Ta 0.333 0.667 0.688
Be 0.000 0.000 0.023
Ru 0.667 0.333 0.290 |
Below is a description of a material. | The chemical formula is: Li5Mn3O8.
The XRD pattern shows main peaks at: 9.2°(0.34), 18.0°(0.12), 18.5°(1.0), 19.6°(0.08), 20.9°(0.09), 37.0°(0.32), 44.5°(0.56), 48.8°(0.07), 58.3°(0.09), 63.7°(0.07), 65.5°(0.19), 82.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-144287 | 9.71 9.71 4.94
85 85 16
Li 0.615 0.615 0.126
Li 0.891 0.891 0.395
Li 0.109 0.109 0.605
Li 0.385 0.385 0.874
Li 0.500 0.500 0.500
Mn 0.000 0.000 0.000
Mn 0.250 0.250 0.250
Mn 0.750 0.750 0.750
O 0.556 0.556 0.825
O 0.804 0.804 0.068
O 0.059 0.059 0.285
O 0.305 0.305 0.566
O 0.695 0.695 0.434
O 0.941 0.941 0.715
O 0.196 ... |
Below is a description of a material. | The chemical formula is: PrTl3.
The XRD pattern shows main peaks at: 32.1°(1.0), 37.2°(0.54), 53.6°(0.38), 63.8°(0.4), 67.1°(0.12), 79.3°(0.06), 88.1°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-20286 | 4.84 4.84 4.84
90 90 90
Pr 0.000 0.000 0.000
Tl 0.000 0.500 0.500
Tl 0.500 0.500 0.000
Tl 0.500 0.000 0.500 |
Below is a description of a material. | The chemical formula is: SrMoS.
The XRD pattern shows main peaks at: 18.0°(0.06), 25.5°(0.11), 31.3°(1.0), 36.5°(0.2), 44.9°(0.38), 55.7°(0.19), 59.1°(0.3), 62.4°(0.14), 74.2°(0.17), 80.1°(0.07), 82.7°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-183320 | 4.04 4.04 4.93
90 90 120
Sr 0.000 -0.000 -0.000
Mo 0.333 0.667 0.500
S 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: CaGe2.
The XRD pattern shows main peaks at: 17.0°(0.41), 26.3°(0.63), 28.1°(0.47), 34.5°(0.4), 38.8°(1.0), 45.2°(0.67), 48.6°(0.2), 61.0°(0.24), 65.5°(0.21), 71.9°(0.11), 79.1°(0.23), 83.2°(0.1), 83.5°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and at... | JVASP-56810 | 4.01 4.01 5.70
69 69 60
Ca 0.000 0.000 0.000
Ge 0.797 0.797 0.609
Ge 0.203 0.203 0.391 |
Below is a description of a material. | The chemical formula is: Li3Co2O5.
The XRD pattern shows main peaks at: 13.1°(0.12), 19.1°(1.0), 19.8°(0.08), 26.3°(0.09), 27.7°(0.05), 37.3°(0.35), 39.0°(0.1), 45.2°(0.7), 49.5°(0.12), 59.8°(0.12), 65.7°(0.2), 66.1°(0.19), 69.5°(0.11), 83.7°(0.06).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-140206 | 4.89 4.94 7.49
70 70 80
Li 0.212 0.502 0.595
Li 0.400 0.489 0.208
Li 0.788 0.498 0.405
Li 0.000 0.500 0.000
Li 0.600 0.511 0.792
Li 0.500 -0.000 0.500
Co 0.301 0.001 0.897
Co 0.699 0.999 0.103
Co 0.902 0.001 0.696
Co 0.098 0.999 0.304
O 0.231 0.776 0.759
O 0.952 0.217 0.857
O 0.127 0.227 0.454
O 0.554 0.228 0.668
O 0.7... |
Below is a description of a material. | The chemical formula is: Sr2FeMoO6.
The XRD pattern shows main peaks at: 32.7°(1.0), 40.3°(0.06), 46.8°(0.36), 58.3°(0.41), 68.4°(0.23), 77.9°(0.18), 87.0°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-151540 | 5.49 5.49 5.49
120 120 89
Sr 0.750 0.250 0.500
Sr 0.250 0.750 0.500
Fe 0.000 0.000 0.000
Mo 0.500 0.500 0.000
O 0.751 0.751 0.000
O 0.249 0.249 0.000
O 0.250 0.249 0.499
O 0.750 0.751 0.501
O 0.751 0.250 0.001
O 0.249 0.750 0.999 |
Below is a description of a material. | The chemical formula is: YB2Ru3.
The XRD pattern shows main peaks at: 29.4°(0.19), 35.0°(0.54), 37.8°(1.0), 44.4°(0.36), 48.6°(0.34), 59.7°(0.25), 61.0°(0.09), 66.4°(0.11), 68.2°(0.2), 74.1°(0.26), 75.9°(0.07), 79.0°(0.11), 80.7°(0.1), 88.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-190754 | 5.50 5.50 3.04
90 90 120
Y 0.000 -0.000 -0.000
B 0.333 0.667 0.000
B 0.667 0.333 -0.000
Ru 0.500 -0.000 0.500
Ru 0.000 0.500 0.500
Ru 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ce3Y4O12.
The XRD pattern shows main peaks at: 6.6°(0.29), 28.4°(0.93), 28.9°(1.0), 32.7°(0.17), 33.4°(0.38), 47.4°(0.59), 48.7°(0.16), 55.7°(0.11), 57.3°(0.26), 59.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-50016 | 3.74 13.86 5.48
101 90 82
Ce 0.857 0.286 0.151
Ce 0.280 0.440 0.721
Ce 0.426 0.149 0.574
Y 0.004 0.991 0.052
Y 0.573 0.855 0.425
Y 0.718 0.565 0.288
Y 0.142 0.716 0.798
O 0.785 0.430 0.968
O 0.641 0.719 0.584
O 0.217 0.566 0.525
O 0.055 0.890 0.684
O 0.787 0.426 0.463
O 0.927 0.146 0.334
O 0.357 0.286 0.401
O 0.360 0.2... |
Below is a description of a material. | The chemical formula is: In2GaBiS6.
The XRD pattern shows main peaks at: 8.0°(1.0), 8.8°(0.22), 14.4°(0.26), 15.8°(0.26), 21.6°(0.41), 22.5°(0.41), 24.1°(0.77), 24.9°(0.32), 28.3°(0.81), 29.3°(0.8), 31.9°(0.46), 32.4°(0.16), 33.7°(0.47), 35.6°(0.55), 37.2°(0.16), 39.3°(0.51), 47.0°(0.38), 47.4°(0.47), 51.4°(0.21), 53.8... | JVASP-29422 | 3.84 11.25 12.40
116 90 90
In 0.250 0.739 0.777
In 0.750 0.261 0.223
In 0.750 0.051 0.645
In 0.250 0.949 0.355
Ga 0.250 0.170 0.908
Ga 0.750 0.830 0.092
Bi 0.750 0.404 0.609
Bi 0.250 0.596 0.391
S 0.750 0.843 0.432
S 0.250 0.140 0.077
S 0.750 0.860 0.923
S 0.250 0.358 0.397
S 0.250 0.961 0.735
S 0.250 0.157 0.568
S 0.2... |
Below is a description of a material. | The chemical formula is: BaFe2Se4.
The XRD pattern shows main peaks at: 20.3°(0.05), 22.5°(0.1), 30.5°(1.0), 32.0°(0.12), 34.2°(0.11), 35.9°(0.18), 37.9°(0.09), 50.4°(0.44), 51.6°(0.21), 58.9°(0.16), 61.1°(0.27), 63.4°(0.07), 76.0°(0.05), 82.1°(0.13).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-94838 | 5.25 6.18 6.18
79 64 64
Ba 0.500 0.000 0.000
Fe 0.750 0.500 0.500
Fe 0.250 0.500 0.500
Se 0.297 0.819 0.586
Se 0.703 0.181 0.414
Se 0.884 0.414 0.819
Se 0.116 0.586 0.181 |
Below is a description of a material. | The chemical formula is: Ce2CdPb.
The XRD pattern shows main peaks at: 33.0°(1.0), 47.4°(0.17), 58.9°(0.36), 69.2°(0.11), 78.8°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-100160 | 5.43 5.43 5.43
60 60 60
Ce 0.750 0.750 0.750
Ce 0.250 0.250 0.250
Cd 0.500 0.500 0.500
Pb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: TaMnSi.
The XRD pattern shows main peaks at: 25.4°(0.21), 28.0°(0.39), 30.2°(0.13), 32.5°(0.27), 38.2°(1.0), 41.7°(0.65), 43.4°(0.38), 49.6°(0.11), 52.1°(0.18), 60.2°(0.11), 60.6°(0.23), 62.7°(0.08), 66.7°(0.36), 70.1°(0.2), 80.8°(0.15), 83.9°(0.18), 89.1°(0.09).
Generate atomic structure descr... | JVASP-150209 | 6.36 6.36 3.51
90 90 120
Ta 0.587 0.000 0.500
Ta 0.000 0.587 0.500
Ta 0.413 0.413 0.500
Mn 0.245 0.000 0.000
Mn 0.000 0.245 0.000
Mn 0.755 0.755 0.000
Si 0.333 0.667 0.000
Si 0.667 0.333 0.000
Si -0.000 -0.000 0.500 |
Below is a description of a material. | The chemical formula is: YbHgPd2.
The XRD pattern shows main peaks at: 26.7°(0.09), 38.1°(1.0), 55.0°(0.18), 68.9°(0.36), 81.6°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-39724 | 4.72 4.72 4.72
60 60 60
Yb 0.750 0.750 0.750
Hg 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: CeMg2Ag.
The XRD pattern shows main peaks at: 25.0°(0.5), 35.7°(1.0), 44.1°(0.16), 51.4°(0.17), 58.0°(0.21), 64.2°(0.33), 75.7°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-8741 | 5.03 5.03 5.03
60 60 60
Ce 0.500 0.500 0.500
Mg 0.750 0.750 0.750
Mg 0.250 0.250 0.250
Ag 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: HfZrCo2.
The XRD pattern shows main peaks at: 24.5°(0.1), 28.3°(0.18), 40.5°(1.0), 50.1°(0.05), 58.6°(0.16), 66.3°(0.07), 73.6°(0.33), 87.5°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-168505 | 4.46 4.46 4.46
60 60 60
Hf 0.250 0.250 0.250
Zr 0.750 0.750 0.750
Co 0.500 0.500 0.500
Co -0.000 0.000 -0.000 |
Below is a description of a material. | The chemical formula is: Zn2PHO5.
The XRD pattern shows main peaks at: 14.2°(0.85), 16.4°(0.34), 19.2°(0.37), 24.1°(0.93), 27.3°(0.67), 29.8°(0.57), 30.8°(0.83), 31.9°(1.0), 35.3°(0.56), 36.8°(0.39), 37.0°(0.46), 37.8°(0.26), 43.6°(0.3), 48.8°(0.26), 52.1°(0.27), 53.2°(0.27), 57.9°(0.25), 59.6°(0.2), 60.5°(0.2), 61.9°(... | JVASP-52409 | 5.55 5.74 6.54
77 76 86
Zn 0.385 0.249 0.509
Zn 0.615 0.751 0.491
Zn 0.026 0.737 0.812
Zn 0.974 0.263 0.188
P 0.832 0.250 0.727
P 0.168 0.750 0.273
H 0.435 0.906 0.825
H 0.565 0.094 0.175
O 0.028 0.248 0.513
O 0.972 0.752 0.487
O 0.406 0.620 0.329
O 0.594 0.380 0.671
O 0.771 0.993 0.852
O 0.940 0.388 0.866
O 0.229 0.00... |
Below is a description of a material. | The chemical formula is: AlFe2S4.
The XRD pattern shows main peaks at: 15.7°(0.84), 30.3°(0.12), 31.1°(0.09), 36.4°(1.0), 38.0°(0.52), 47.9°(0.15), 52.2°(0.12), 52.8°(0.17), 53.7°(0.57), 66.4°(0.1), 66.9°(0.15), 77.4°(0.07), 89.2°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-59898 | 6.84 6.84 6.84
118 119 92
Al 0.007 0.028 0.020
Al 0.008 0.487 0.480
Fe 0.979 -0.010 0.489
Fe 0.511 -0.041 0.448
Fe 0.501 -0.010 0.011
Fe 0.511 0.562 0.052
S 0.753 0.775 0.023
S 0.770 0.749 0.521
S 0.753 0.230 0.477
S 0.738 0.238 0.000
S 0.252 0.787 0.535
S 0.238 0.238 0.500
S 0.228 0.749 -0.021
S 0.252 0.217 -0.035 |
Below is a description of a material. | The chemical formula is: TaZn2N3.
The XRD pattern shows main peaks at: 18.0°(0.22), 24.2°(0.39), 31.3°(0.37), 33.0°(0.44), 35.5°(1.0), 37.8°(0.06), 39.8°(0.07), 46.1°(0.2), 55.3°(0.26), 55.9°(0.12), 60.5°(0.3), 65.9°(0.25), 66.5°(0.12), 67.1°(0.08), 67.8°(0.14), 86.8°(0.1).
Generate atomic structure description with la... | JVASP-162552 | 5.71 5.77 5.44
90 90 120
Ta -0.000 0.669 0.488
Ta 0.000 0.331 0.988
Zn 0.344 0.333 0.498
Zn 0.656 0.989 0.498
Zn 0.656 0.667 0.998
Zn 0.344 0.011 0.998
N 0.319 0.330 0.875
N 0.681 0.011 0.875
N 0.681 0.670 0.375
N 0.319 0.989 0.375
N -0.000 0.654 0.855
N 0.000 0.346 0.355 |
Below is a description of a material. | The chemical formula is: RbSmO2.
The XRD pattern shows main peaks at: 13.5°(0.25), 27.3°(0.41), 30.1°(0.81), 34.1°(1.0), 47.2°(0.37), 50.8°(0.32), 55.4°(0.2), 56.3°(0.06), 58.6°(0.27), 60.2°(0.12), 62.7°(0.16), 71.9°(0.1), 74.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-1576 | 6.86 6.86 6.86
30 30 30
Rb 0.000 0.000 0.000
Sm 0.500 0.500 0.500
O 0.773 0.773 0.773
O 0.227 0.227 0.227 |
Below is a description of a material. | The chemical formula is: Ac2Co.
The XRD pattern shows main peaks at: 18.2°(0.09), 25.9°(0.32), 27.7°(1.0), 29.0°(0.32), 35.9°(0.19), 37.0°(0.17), 42.1°(0.12), 44.8°(0.3), 46.8°(0.19), 50.1°(0.11), 51.9°(0.13), 52.5°(0.11), 55.0°(0.14), 57.2°(0.1), 64.3°(0.07), 68.3°(0.09), 71.6°(0.14), 72.1°(0.09), 78.1°(0.11), 78.8°(0... | JVASP-156118 | 6.88 6.88 4.30
90 90 90
Ac 0.299 0.299 0.000
Ac 0.701 0.701 0.000
Ac 0.799 0.201 0.500
Ac 0.201 0.799 0.500
Co 0.000 0.000 0.000
Co 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: ReCl4O.
The XRD pattern shows main peaks at: 15.0°(1.0), 21.3°(0.38), 26.1°(0.72), 30.3°(0.07), 33.9°(0.61), 40.4°(0.19), 43.4°(0.11), 46.1°(0.28), 48.8°(0.2), 51.3°(0.28), 53.6°(0.07), 56.2°(0.06), 60.6°(0.22), 65.1°(0.14), 67.1°(0.06), 71.3°(0.13), 77.4°(0.06), 81.5°(0.08), 89.4°(0.07).
Gener... | JVASP-136398 | 6.19 6.19 6.19
95 95 144
Re 0.060 0.060 -0.000
Cl 0.135 0.793 0.808
Cl -0.015 0.327 0.192
Cl 0.327 0.135 0.342
Cl 0.793 -0.015 0.658
O 0.560 0.560 -0.000 |
Below is a description of a material. | The chemical formula is: Cu2As3.
The XRD pattern shows main peaks at: 25.7°(0.11), 29.3°(0.39), 38.5°(1.0), 45.2°(0.67), 50.6°(0.19), 54.8°(0.07), 60.9°(0.23), 64.7°(0.11), 70.2°(0.07), 79.0°(0.23), 82.5°(0.06), 83.5°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-108816 | 4.01 4.01 6.33
90 90 120
Cu 0.333 0.667 0.792
Cu 0.667 0.333 0.208
As 0.000 0.000 0.000
As 0.333 0.667 0.361
As 0.667 0.333 0.639 |
Below is a description of a material. | The chemical formula is: TeMoWSeS2.
The XRD pattern shows main peaks at: 2.6°(0.46), 5.1°(1.0), 7.7°(0.16), 12.9°(0.15), 31.1°(0.07), 55.4°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28925 | 3.32 3.32 34.40
89 90 119
Te 0.333 0.667 0.716
Te 0.333 0.667 0.604
Mo 0.333 0.667 0.463
Mo 0.667 0.333 0.283
W 0.333 0.667 0.096
W 0.667 0.333 0.660
Se 0.667 0.333 0.047
Se 0.667 0.333 0.145
S 0.333 0.667 0.328
S 0.667 0.333 0.419
S 0.667 0.333 0.508
S 0.333 0.667 0.239 |
Below is a description of a material. | The chemical formula is: Sc2MnSi.
The XRD pattern shows main peaks at: 24.1°(0.06), 39.9°(1.0), 57.7°(0.15), 72.4°(0.27), 86.1°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-79498 | 4.52 4.52 4.52
60 60 60
Sc 0.250 0.250 0.250
Sc 0.750 0.750 0.750
Mn 0.500 0.500 0.500
Si 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: CuMoPt2.
The XRD pattern shows main peaks at: 23.6°(0.14), 32.1°(0.14), 40.2°(1.0), 46.1°(0.33), 48.2°(0.15), 52.4°(0.08), 59.1°(0.05), 67.2°(0.11), 68.9°(0.19), 81.3°(0.26), 86.9°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-189994 | 2.79 2.79 7.55
90 90 90
Mo 0.500 0.500 0.500
Cu 0.500 0.500 0.000
Pt 0.000 -0.000 0.755
Pt -0.000 0.000 0.245 |
Below is a description of a material. | The chemical formula is: SrMnN2.
The XRD pattern shows main peaks at: 32.5°(0.31), 32.9°(0.08), 34.2°(0.7), 39.2°(1.0), 42.7°(0.07), 55.5°(0.32), 57.9°(0.31), 65.8°(0.16), 67.9°(0.27), 69.0°(0.11), 72.2°(0.14), 84.4°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-184242 | 5.82 5.82 5.82
31 31 31
Sr -0.000 -0.000 -0.000
Mn 0.500 0.500 0.500
N 0.773 0.773 0.773
N 0.227 0.227 0.227 |
Below is a description of a material. | The chemical formula is: ScGaO3.
The XRD pattern shows main peaks at: 23.5°(0.06), 24.2°(0.17), 26.9°(0.06), 33.3°(0.21), 34.0°(1.0), 35.5°(0.16), 43.5°(0.06), 48.1°(0.14), 49.5°(0.24), 54.3°(0.08), 55.5°(0.09), 59.9°(0.16), 61.2°(0.12), 62.8°(0.24), 71.5°(0.1).
Generate atomic structure description with lattice length... | JVASP-50978 | 5.05 5.38 7.57
90 90 90
Sc 0.026 0.929 0.750
Sc 0.474 0.429 0.750
Sc 0.526 0.571 0.250
Sc 0.974 0.071 0.250
Ga 0.000 0.500 0.000
Ga 0.000 0.500 0.500
Ga 0.500 0.000 0.000
Ga 0.500 0.000 0.500
O 0.813 0.809 0.072
O 0.687 0.309 0.428
O 0.687 0.309 0.072
O 0.642 0.062 0.750
O 0.358 0.938 0.250
O 0.187 0.191 0.572
O 0.313 ... |
Below is a description of a material. | The chemical formula is: Y2ScGaN.
The XRD pattern shows main peaks at: 20.2°(0.07), 33.6°(1.0), 38.0°(0.41), 41.0°(0.18), 54.9°(0.15), 57.1°(0.24), 66.0°(0.26), 70.0°(0.12), 70.7°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-192717 | 4.73 4.73 4.41
90 90 90
Y 0.000 0.500 0.000
Y 0.500 -0.000 0.000
Sc -0.000 0.000 0.500
Ga 0.500 0.500 0.500
N -0.000 0.000 -0.000 |
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