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: Li3Fe4O3F5.
The XRD pattern shows main peaks at: 17.5°(0.51), 18.5°(0.93), 20.5°(0.53), 21.2°(0.46), 29.2°(0.27), 30.0°(0.22), 30.6°(0.21), 30.9°(0.22), 35.0°(0.15), 35.4°(0.2), 37.4°(0.13), 41.7°(1.0), 43.2°(0.79), 43.9°(0.78), 60.3°(0.23), 60.6°(0.25), 62.2°(0.2), 63.0°(0.21), 63.7°(0.2), 64.... | JVASP-121789 | 6.16 5.78 5.91
60 87 118
Li 0.484 0.988 0.007
Li 0.516 0.005 0.504
Li 0.515 0.516 0.490
Fe 0.467 0.480 0.032
Fe -0.002 0.015 -0.035
Fe 0.011 0.024 0.507
Fe 0.012 0.476 0.501
O 0.733 0.977 0.763
O 0.270 0.510 0.263
O 0.216 0.989 0.244
F 0.733 0.482 0.266
F 0.290 0.032 0.732
F 0.728 0.487 0.743
F 0.738 0.984 0.260
F 0.28... |
Below is a description of a material. | The chemical formula is: V3O4F2.
The XRD pattern shows main peaks at: 27.5°(1.0), 35.7°(0.49), 39.2°(0.07), 40.9°(0.23), 44.1°(0.07), 54.1°(0.59), 56.7°(0.2), 64.1°(0.1), 68.8°(0.23).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-43782 | 4.59 4.59 9.01
90 89 90
V 0.000 1.000 0.021
V 1.000 0.000 0.333
V -0.000 0.000 0.645
V 0.500 0.500 0.145
V 0.500 0.500 0.833
V 0.500 0.500 0.521
O 0.797 0.203 0.495
O 0.797 0.203 0.172
O 0.703 0.703 0.672
O 0.703 0.703 0.995
O 0.297 0.297 0.995
O 0.203 0.797 0.495
O 0.203 0.797 0.172
O 0.297 0.297 0.672
F 0.693 0.693 0... |
Below is a description of a material. | The chemical formula is: Rb2Te3.
The XRD pattern shows main peaks at: 13.4°(0.11), 16.8°(0.31), 26.9°(0.34), 27.5°(0.22), 28.4°(0.62), 30.3°(1.0), 32.6°(0.16), 34.1°(0.24), 39.0°(0.21), 40.9°(0.21), 44.5°(0.05), 49.6°(0.12), 52.7°(0.38), 54.2°(0.13), 66.9°(0.05), 68.0°(0.1), 83.2°(0.1).
Generate atomic structure descri... | JVASP-154783 | 4.42 10.53 17.06
90 90 90
Rb 0.250 0.961 0.375
Rb 0.750 0.039 0.125
Rb 0.750 0.461 0.625
Rb 0.250 0.539 0.875
Rb 0.750 0.039 0.625
Rb 0.250 0.961 0.875
Rb 0.250 0.539 0.375
Rb 0.750 0.461 0.125
Te 0.750 0.250 0.375
Te 0.250 0.750 0.125
Te 0.750 0.750 0.753
Te 0.250 0.250 0.747
Te 0.250 0.250 0.247
Te 0.250 0.250 0.003
... |
Below is a description of a material. | The chemical formula is: SrNbO3.
The XRD pattern shows main peaks at: 31.0°(1.0), 44.4°(0.34), 55.1°(0.41), 64.5°(0.21), 73.3°(0.18), 81.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15724 | 4.08 4.08 4.08
90 90 90
Sr 0.500 0.500 0.500
Nb 0.000 0.000 0.000
O 0.000 0.500 0.000
O 0.000 0.000 0.500
O 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Yb2CaS4.
The XRD pattern shows main peaks at: 14.8°(0.61), 21.7°(0.24), 25.5°(0.68), 26.3°(1.0), 29.9°(0.2), 32.6°(0.47), 34.6°(0.8), 39.5°(0.7), 41.0°(0.51), 49.0°(0.3).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-53580 | 7.27 7.27 7.27
111 111 105
Yb 0.128 0.750 0.878
Yb 0.250 0.628 0.378
Yb 0.372 0.250 0.622
Yb 0.750 0.872 0.122
Ca 0.625 0.375 0.250
Ca 0.875 0.125 0.750
S 0.138 0.159 0.164
S 0.362 0.526 0.021
S 0.659 0.638 0.664
S 0.474 0.994 0.836
S 0.494 0.974 0.336
S 0.026 0.862 0.521
S 0.841 0.506 0.979
S 0.006 0.341 0.479 |
Below is a description of a material. | The chemical formula is: Al2CoRh.
The XRD pattern shows main peaks at: 26.3°(0.1), 30.5°(0.37), 43.7°(1.0), 54.2°(0.09), 63.5°(0.16), 80.2°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-193050 | 4.14 4.14 4.14
59 59 59
Co 0.250 0.250 0.250
Rh 0.750 0.750 0.750
Al 0.500 0.500 0.500
Al 1.000 1.000 1.000 |
Below is a description of a material. | The chemical formula is: NaZrF2.
The XRD pattern shows main peaks at: 14.4°(1.0), 28.6°(0.3), 29.1°(0.34), 32.1°(0.71), 40.9°(0.55), 41.2°(0.27), 43.5°(0.21), 44.2°(0.05), 50.9°(0.3), 53.5°(0.46), 59.2°(0.17), 61.2°(0.07), 61.8°(0.07), 67.2°(0.12), 68.0°(0.05), 68.9°(0.16), 74.6°(0.08), 75.3°(0.05), 83.8°(0.21), 84.7°(... | JVASP-179377 | 3.12 3.12 6.15
90 90 90
Na 0.500 0.500 0.513
Zr 0.000 -0.000 0.005
F 0.000 0.000 0.357
F 0.500 0.500 0.134 |
Below is a description of a material. | The chemical formula is: Tm2IrRh.
The XRD pattern shows main peaks at: 37.8°(1.0), 54.5°(0.18), 68.2°(0.36), 80.7°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-39983 | 4.76 4.76 4.76
60 60 60
Tm 0.000 0.000 0.000
Tm 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: U2Al3C4.
The XRD pattern shows main peaks at: 7.6°(1.0), 30.3°(0.07), 31.3°(0.11), 32.4°(0.47), 36.0°(0.35), 53.8°(0.14), 54.4°(0.06), 64.2°(0.07), 66.4°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-87127 | 3.41 3.41 23.37
90 90 119
U 0.333 0.667 0.561
U 0.333 0.667 0.936
U 0.667 0.333 0.436
U 0.667 0.333 0.061
Al 0.000 0.000 0.662
Al 0.000 0.000 0.162
Al 0.333 0.667 0.248
Al 0.667 0.333 0.748
Al 0.000 0.000 0.835
Al 0.000 0.000 0.335
C 0.333 0.667 0.364
C 0.333 0.667 0.133
C 0.667 0.333 0.633
C 0.000 0.000 0.998
C 0.000 ... |
Below is a description of a material. | The chemical formula is: Ba2CuBr.
The XRD pattern shows main peaks at: 22.0°(0.09), 31.3°(1.0), 44.8°(0.2), 55.6°(0.39), 65.2°(0.13), 74.1°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-185836 | 5.72 5.72 5.72
60 60 60
Ba 0.250 0.250 0.250
Ba 0.750 0.750 0.750
Cu 0.500 0.500 0.500
Br 0.000 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: HoCu4Ni.
The XRD pattern shows main peaks at: 21.8°(0.06), 30.2°(0.55), 36.2°(0.32), 42.0°(0.37), 42.6°(1.0), 44.4°(0.29), 47.8°(0.06), 58.6°(0.15), 61.4°(0.15), 62.8°(0.22), 69.5°(0.23), 76.8°(0.16), 80.5°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-110580 | 4.97 4.97 4.08
90 90 120
Ho 0.000 0.000 0.000
Cu 0.667 0.333 0.000
Cu 0.499 0.998 0.500
Cu 0.002 0.501 0.500
Cu 0.499 0.501 0.500
Ni 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: BeGaSe.
The XRD pattern shows main peaks at: 23.2°(1.0), 25.7°(0.68), 32.2°(0.38), 34.9°(0.58), 40.1°(0.41), 41.7°(0.38), 47.5°(0.15), 48.2°(0.48), 52.9°(0.11), 54.8°(0.17), 58.5°(0.27), 63.3°(0.09), 65.0°(0.21), 68.4°(0.15), 72.3°(0.06), 73.8°(0.08), 78.2°(0.09), 80.2°(0.05), 82.8°(0.09), 89.0... | JVASP-134039 | 6.55 3.46 3.83
90 90 58
Be -0.208 0.045 0.000
Ga 0.470 -0.134 0.000
Se 0.010 0.327 0.000 |
Below is a description of a material. | The chemical formula is: AgAsF6.
The XRD pattern shows main peaks at: 21.2°(1.0), 30.2°(0.34), 43.2°(0.22), 48.6°(0.35), 62.7°(0.12), 67.0°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-31174 | 5.93 5.93 5.93
60 60 60
Ag 0.500 0.500 0.500
As 0.000 0.000 0.000
F 0.213 0.787 0.213
F 0.213 0.213 0.787
F 0.787 0.213 0.213
F 0.213 0.787 0.787
F 0.787 0.787 0.213
F 0.787 0.213 0.787 |
Below is a description of a material. | The chemical formula is: Na2IrO3.
The XRD pattern shows main peaks at: 16.9°(1.0), 18.6°(0.18), 19.5°(0.33), 21.7°(0.25), 25.2°(0.17), 29.5°(0.11), 33.0°(0.4), 34.1°(0.21), 34.5°(0.6), 40.0°(0.64), 43.6°(0.15), 52.6°(0.13), 57.5°(0.2), 58.0°(0.24), 61.0°(0.07), 69.2°(0.06), 72.8°(0.13).
Generate atomic structure descri... | JVASP-49947 | 5.50 5.50 5.57
99 99 119
Na 0.500 0.000 0.500
Na 0.841 0.659 0.500
Na 0.160 0.341 0.500
Na 0.000 0.500 0.000
Ir 0.667 0.833 0.000
Ir 0.333 0.167 0.000
O 0.564 0.430 0.793
O 0.436 0.570 0.207
O 0.706 0.206 0.209
O 0.930 0.064 0.793
O 0.070 0.936 0.207
O 0.294 0.794 0.791 |
Below is a description of a material. | The chemical formula is: Cu2SnHgSe4.
The XRD pattern shows main peaks at: 21.2°(0.09), 26.3°(1.0), 34.0°(0.11), 43.2°(0.27), 43.7°(0.47), 51.3°(0.33), 52.2°(0.14), 62.8°(0.08), 79.6°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-17432 | 5.92 5.92 7.15
114 114 90
Cu 0.250 0.750 0.500
Cu 0.750 0.250 0.500
Sn 0.500 0.500 0.000
Hg 0.000 0.000 0.000
Se 0.399 0.399 0.285
Se 0.886 0.886 0.285
Se 0.114 0.601 0.715
Se 0.601 0.114 0.715 |
Below is a description of a material. | The chemical formula is: EuF3.
The XRD pattern shows main peaks at: 23.9°(0.3), 24.3°(0.62), 25.4°(0.66), 27.5°(1.0), 30.0°(0.76), 35.5°(0.26), 41.1°(0.14), 42.9°(0.19), 45.4°(0.28), 46.2°(0.7), 47.7°(0.36), 48.9°(0.13), 51.0°(0.21), 51.7°(0.19), 52.3°(0.13), 53.5°(0.19), 61.7°(0.11), 64.8°(0.11), 72.3°(0.15), 76.1°(0.... | JVASP-95767 | 4.40 6.59 7.00
90 90 90
Eu 0.935 0.631 0.750
Eu 0.435 0.869 0.250
Eu 0.565 0.131 0.750
Eu 0.065 0.369 0.250
F 0.389 0.166 0.436
F 0.889 0.334 0.564
F 0.111 0.666 0.064
F 0.611 0.834 0.936
F 0.579 0.520 0.250
F 0.079 0.980 0.750
F 0.921 0.020 0.250
F 0.421 0.480 0.750
F 0.389 0.166 0.064
F 0.889 0.334 0.936
F 0.111 0.66... |
Below is a description of a material. | The chemical formula is: Dy2ZnRu.
The XRD pattern shows main peaks at: 25.8°(0.11), 36.8°(1.0), 53.0°(0.18), 59.8°(0.05), 66.2°(0.39), 78.2°(0.12), 89.6°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41254 | 4.89 4.89 4.89
60 60 60
Dy 0.500 0.500 0.500
Dy 0.000 0.000 0.000
Zn 0.750 0.750 0.750
Ru 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: BaCd2Te.
The XRD pattern shows main peaks at: 29.8°(0.76), 32.6°(1.0), 42.7°(0.29), 50.5°(0.05), 54.7°(0.5), 59.7°(0.13), 62.0°(0.09), 68.2°(0.09), 70.3°(0.13), 71.8°(0.1), 83.9°(0.05), 87.3°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65539 | 4.24 4.24 7.23
90 90 90
Ba 0.500 0.500 0.500
Cd 0.000 0.000 0.788
Cd 0.000 0.000 0.212
Te 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: KZnH5S2O10.
The XRD pattern shows main peaks at: 11.4°(0.48), 15.8°(0.25), 17.1°(1.0), 23.7°(0.2), 24.5°(0.37), 25.1°(0.26), 26.3°(0.42), 27.6°(0.9), 31.0°(0.3), 33.0°(0.32), 33.3°(0.43), 34.6°(0.13), 35.2°(0.2), 36.5°(0.22), 40.2°(0.12), 40.7°(0.34), 43.0°(0.13), 47.1°(0.2), 48.7°(0.16), 54.4°... | JVASP-146468 | 4.52 5.82 8.15
102 99 96
K 0.021 0.005 0.496
Zn 0.006 0.008 0.005
H 0.915 0.335 0.828
H 0.070 0.664 0.173
H 0.609 0.270 0.891
H 0.393 0.730 0.126
H 0.496 0.532 0.513
S 0.379 0.680 0.761
S 0.617 0.321 0.245
O 0.804 0.557 0.275
O 0.195 0.445 0.725
O 0.211 0.794 0.153
O 0.780 0.203 0.849
O 0.494 0.703 0.593
O 0.204 0.880 ... |
Below is a description of a material. | The chemical formula is: Fe5CoN4.
The XRD pattern shows main peaks at: 23.1°(0.08), 26.1°(0.06), 31.5°(0.16), 37.1°(0.12), 38.6°(0.59), 39.4°(0.97), 41.3°(0.67), 44.2°(1.0), 50.7°(0.1), 53.6°(0.1), 55.3°(0.08), 57.8°(0.76), 65.8°(0.21), 70.4°(0.13), 73.8°(0.14), 79.0°(0.13), 80.6°(0.31), 82.7°(0.31).
Generate atomic st... | JVASP-142519 | 6.84 5.68 4.66
90 90 90
Fe 0.557 0.493 0.249
Fe 0.750 0.750 0.703
Fe 0.057 0.993 0.751
Fe 0.443 0.993 0.751
Fe 0.057 0.507 0.751
Fe 0.250 0.250 0.297
Fe 0.943 0.007 0.249
Fe 0.557 0.007 0.249
Fe 0.943 0.493 0.249
Fe 0.443 0.507 0.751
Co 0.750 0.250 0.714
Co 0.250 0.750 0.286
N 0.490 0.250 0.509
N 0.750 0.992 0.976
N 0.... |
Below is a description of a material. | The chemical formula is: MgVO.
The XRD pattern shows main peaks at: 13.6°(0.38), 27.3°(0.29), 31.9°(1.0), 34.8°(0.14), 41.5°(0.08), 42.5°(0.33), 45.7°(0.35), 53.3°(0.13), 54.0°(0.16), 56.4°(0.07), 63.4°(0.08), 66.2°(0.14), 73.4°(0.07), 75.7°(0.14), 82.2°(0.1).
Generate atomic structure description with lattice lengths,... | JVASP-116329 | 2.81 2.81 6.53
90 90 90
Mg 0.000 0.000 0.294
V 0.000 0.000 0.743
O 0.000 0.000 -0.002 |
Below is a description of a material. | The chemical formula is: LaCrO3.
The XRD pattern shows main peaks at: 22.8°(0.17), 32.4°(1.0), 40.0°(0.17), 46.5°(0.28), 52.4°(0.06), 57.8°(0.37), 67.9°(0.13), 77.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-154923 | 5.52 5.53 7.80
90 90 90
La 0.968 0.994 0.250
La 0.532 0.494 0.750
La 0.032 0.006 0.750
La 0.468 0.506 0.250
Cr 0.000 0.500 0.000
Cr 0.500 0.000 0.000
Cr 0.000 0.500 0.500
Cr 0.500 0.000 0.500
O 0.215 0.784 0.039
O 0.285 0.284 0.961
O 0.215 0.784 0.461
O 0.285 0.284 0.539
O 0.785 0.216 0.961
O 0.988 0.573 0.750
O 0.012 ... |
Below is a description of a material. | The chemical formula is: Ce3InC.
The XRD pattern shows main peaks at: 31.2°(1.0), 36.2°(0.52), 52.1°(0.37), 62.0°(0.4), 65.0°(0.11), 76.8°(0.05), 85.1°(0.16), 87.9°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-17914 | 4.97 4.97 4.97
90 90 90
Ce 0.500 0.500 0.000
Ce 0.000 0.500 0.500
Ce 0.500 0.000 0.500
In 0.000 0.000 0.000
C 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: SrPm3.
The XRD pattern shows main peaks at: 27.3°(0.24), 30.1°(0.26), 31.3°(1.0), 41.1°(0.16), 48.3°(0.2), 54.2°(0.22), 58.0°(0.22), 58.7°(0.16), 75.5°(0.08), 82.8°(0.08), 87.4°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-106275 | 7.54 7.54 5.94
90 90 120
Sr 0.333 0.667 0.750
Sr 0.667 0.333 0.250
Pm 0.160 0.320 0.250
Pm 0.680 0.840 0.250
Pm 0.160 0.840 0.250
Pm 0.840 0.680 0.750
Pm 0.320 0.160 0.750
Pm 0.840 0.160 0.750 |
Below is a description of a material. | The chemical formula is: Tl2Pd3Se2.
The XRD pattern shows main peaks at: 17.5°(0.25), 21.0°(0.18), 29.3°(0.6), 30.4°(0.71), 35.4°(0.45), 37.2°(0.75), 42.7°(1.0), 45.4°(0.06), 46.5°(0.26), 47.4°(0.14), 53.3°(0.24), 53.9°(0.14), 60.8°(0.24), 63.2°(0.34), 72.4°(0.21), 74.6°(0.27), 75.6°(0.06), 79.3°(0.16).
Generate atomic... | JVASP-149521 | 6.10 6.10 6.10
57 57 57
Tl 0.000 0.000 0.000
Tl 0.500 0.500 0.500
Pd 0.500 0.000 -0.000
Pd 0.000 0.500 -0.000
Pd 0.000 0.000 0.500
Se 0.287 0.287 0.287
Se 0.713 0.713 0.713 |
Below is a description of a material. | The chemical formula is: HoSI.
The XRD pattern shows main peaks at: 9.7°(0.23), 19.3°(0.79), 29.1°(1.0), 33.6°(0.25), 39.5°(0.13), 40.5°(0.31), 43.6°(0.12), 45.1°(0.44), 48.1°(0.14), 52.9°(0.13), 56.2°(0.13), 57.3°(0.06), 57.9°(0.05), 60.3°(0.08), 64.8°(0.07), 70.9°(0.13), 78.2°(0.09), 81.2°(0.08).
Generate atomic stru... | JVASP-28375 | 4.15 5.33 9.12
90 90 90
Ho 0.750 0.750 0.878
Ho 0.250 0.250 0.122
S 0.750 0.250 0.927
S 0.250 0.750 0.073
I 0.750 0.250 0.362
I 0.250 0.750 0.638 |
Below is a description of a material. | The chemical formula is: FeSe.
The XRD pattern shows main peaks at: 41.7°(1.0), 60.4°(0.17), 76.0°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-13881 | 4.34 4.34 3.07
90 90 90
Fe 0.000 0.000 0.000
Fe 0.500 0.500 0.000
Se 0.000 0.500 0.500
Se 0.500 0.000 0.500 |
Below is a description of a material. | The chemical formula is: AlHO2.
The XRD pattern shows main peaks at: 15.4°(1.0), 28.6°(0.88), 39.1°(0.99), 46.4°(0.06), 49.0°(0.44), 50.9°(0.4), 51.7°(0.1), 57.0°(0.35), 64.4°(0.35), 70.8°(0.08), 72.3°(0.09), 73.3°(0.26), 85.3°(0.14), 89.3°(0.09).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-149693 | 5.92 5.92 3.72
90 90 151
Al 0.677 0.323 0.750
Al 0.323 0.677 0.250
H 0.000 0.000 0.000
H 0.000 0.000 0.500
O 0.293 0.707 0.750
O 0.707 0.293 0.250
O 0.068 0.932 0.750
O 0.932 0.068 0.250 |
Below is a description of a material. | The chemical formula is: ScAl2Pd.
The XRD pattern shows main peaks at: 18.1°(0.54), 22.4°(0.15), 26.5°(0.9), 32.1°(0.16), 35.2°(0.7), 37.3°(1.0), 39.1°(0.56), 42.9°(0.44), 44.1°(0.44), 46.6°(0.45), 51.1°(0.13), 54.0°(0.2), 55.3°(0.14), 59.4°(0.28), 70.9°(0.17), 71.5°(0.13), 72.5°(0.13), 74.9°(0.17), 80.0°(0.14), 81.2°(... | JVASP-156189 | 5.33 5.33 6.77
90 90 46
Sc 0.427 0.427 0.250
Sc 0.573 0.573 0.750
Al 0.136 0.136 0.049
Al 0.136 0.136 0.451
Al 0.864 0.864 0.549
Al 0.864 0.864 0.951
Pd 0.707 0.707 0.250
Pd 0.293 0.293 0.750 |
Below is a description of a material. | The chemical formula is: Ta3Os.
The XRD pattern shows main peaks at: 34.7°(0.33), 39.0°(1.0), 42.9°(0.8), 62.3°(0.08), 65.1°(0.22), 67.9°(0.42), 73.3°(0.16), 83.8°(0.11), 86.3°(0.21), 88.9°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-187835 | 5.16 5.16 5.16
90 90 90
Os 0.000 -0.000 0.000
Os 0.500 0.500 0.500
Ta 0.250 -0.000 0.500
Ta 0.750 0.000 0.500
Ta -0.000 0.500 0.250
Ta 0.000 0.500 0.750
Ta 0.500 0.750 0.000
Ta 0.500 0.250 -0.000 |
Below is a description of a material. | The chemical formula is: P3Pb.
The XRD pattern shows main peaks at: 15.8°(0.82), 18.3°(0.58), 24.1°(0.43), 24.4°(0.55), 27.7°(0.54), 31.9°(0.42), 33.4°(1.0), 35.9°(0.36), 37.1°(0.32), 40.4°(0.39), 40.7°(0.48), 46.8°(0.23), 48.7°(0.16), 49.3°(0.11), 50.0°(0.07), 52.2°(0.17), 52.8°(0.2), 54.6°(0.12), 62.4°(0.13), 64.6°(0... | JVASP-123601 | 3.36 4.85 5.86
90 106 90
P 0.617 0.120 0.233
P 0.113 0.435 0.226
P 0.918 0.488 0.836
Pb 0.353 0.958 0.705 |
Below is a description of a material. | The chemical formula is: CaAg2Sn.
The XRD pattern shows main peaks at: 21.9°(0.09), 36.1°(1.0), 42.6°(0.06), 51.9°(0.18), 64.8°(0.35), 76.5°(0.11), 87.6°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-79998 | 4.98 4.98 4.98
60 60 60
Ca 0.250 0.250 0.250
Ag 0.000 0.000 0.000
Ag 0.500 0.500 0.500
Sn 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Sr3SnO.
The XRD pattern shows main peaks at: 30.1°(1.0), 34.9°(0.61), 50.2°(0.43), 59.7°(0.44), 62.6°(0.14), 73.8°(0.06), 81.7°(0.19), 84.3°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15998 | 5.14 5.14 5.14
90 90 90
Sr 0.500 0.000 0.500
Sr 0.000 0.500 0.500
Sr 0.500 0.500 0.000
Sn 0.000 0.000 0.000
O 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Zr3GeO8.
The XRD pattern shows main peaks at: 30.2°(1.0), 34.0°(0.11), 35.6°(0.14), 50.0°(0.34), 51.2°(0.16), 58.5°(0.15), 60.6°(0.27), 62.9°(0.09), 82.6°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-34888 | 5.05 5.05 6.37
113 113 90
Zr 0.500 0.500 0.000
Zr 0.250 0.750 0.500
Zr 0.750 0.250 0.500
Ge -0.000 -0.000 -0.000
O 0.537 0.537 0.681
O 0.856 0.463 0.319
O 0.463 0.856 0.319
O 0.144 0.144 0.681
O 0.304 0.304 0.179
O 0.125 0.696 0.821
O 0.696 0.125 0.821
O 0.875 0.875 0.179 |
Below is a description of a material. | The chemical formula is: PrB2Rh3.
The XRD pattern shows main peaks at: 28.4°(0.09), 34.1°(0.75), 37.7°(1.0), 43.7°(0.48), 47.9°(0.17), 59.1°(0.32), 65.8°(0.13), 68.1°(0.19), 71.9°(0.32), 78.5°(0.13), 80.6°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15561 | 5.50 5.50 3.15
90 90 120
Pr 0.000 0.000 0.000
B 0.667 0.333 0.000
B 0.333 0.667 0.000
Rh 0.500 0.000 0.500
Rh 0.000 0.500 0.500
Rh 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: BeZn2Se.
The XRD pattern shows main peaks at: 22.2°(0.11), 24.9°(0.27), 31.6°(0.09), 39.0°(1.0), 40.6°(0.08), 45.3°(0.44), 52.4°(0.07), 62.4°(0.05), 66.0°(0.29), 79.4°(0.28), 83.7°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-68088 | 4.91 4.91 4.91
131 131 70
Be 0.500 0.500 0.000
Zn 0.000 0.000 0.000
Zn 0.250 0.750 0.500
Se 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: U2Si4W3.
The XRD pattern shows main peaks at: 26.1°(0.36), 27.5°(0.31), 29.3°(0.77), 29.6°(0.58), 30.4°(0.35), 30.8°(0.15), 31.9°(0.24), 34.5°(0.81), 37.1°(1.0), 37.7°(0.87), 38.0°(0.4), 41.7°(0.9), 55.0°(0.11), 57.0°(0.2), 60.1°(0.28), 60.7°(0.45), 64.2°(0.51), 64.7°(0.2), 78.7°(0.15), 80.1°(0... | JVASP-22397 | 6.79 6.92 6.90
90 109 90
U 0.444 0.665 0.814
U 0.056 0.165 0.186
U 0.556 0.335 0.186
U 0.944 0.835 0.814
Si 0.131 0.454 0.910
Si 0.369 0.954 0.090
Si 0.631 0.046 0.910
Si 0.869 0.546 0.090
Si 0.867 0.134 0.503
Si 0.367 0.366 0.503
Si 0.133 0.866 0.497
Si 0.633 0.634 0.497
W 0.746 0.339 0.755
W 0.254 0.661 0.245
W 0.246... |
Below is a description of a material. | The chemical formula is: MgF2.
The XRD pattern shows main peaks at: 24.6°(1.0), 37.6°(0.32), 46.4°(0.49), 53.2°(0.46), 61.2°(0.23), 67.8°(0.13), 73.3°(0.22), 80.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-121404 | 3.91 3.91 9.58
90 90 90
Mg 0.250 0.500 0.125
Mg 0.250 1.000 0.375
Mg 0.750 0.500 0.875
Mg 0.750 0.000 0.625
F 0.250 -0.000 0.163
F 0.250 0.500 0.337
F 0.750 0.000 0.837
F 0.750 0.500 0.663
F 0.250 0.500 0.913
F 0.250 0.000 0.587
F 0.750 0.500 0.087
F 0.750 1.000 0.413 |
Below is a description of a material. | The chemical formula is: MgMnGe2O6.
The XRD pattern shows main peaks at: 19.4°(0.16), 20.5°(0.24), 26.0°(0.41), 26.9°(0.15), 29.5°(1.0), 30.3°(0.76), 31.8°(0.17), 33.8°(0.89), 34.7°(0.75), 39.4°(0.13), 42.2°(0.33), 48.6°(0.17), 56.8°(0.29), 58.0°(0.19), 60.7°(0.18), 61.2°(0.36), 62.2°(0.4), 62.8°(0.15), 63.9°(0.13), 66... | JVASP-145529 | 5.23 6.70 6.70
86 82 82
Mg 0.750 0.273 0.727
Mg 0.250 0.727 0.273
Mn 0.250 0.094 0.906
Mn 0.750 0.906 0.094
Ge 0.787 0.396 0.208
Ge 0.713 0.792 0.604
Ge 0.213 0.604 0.792
Ge 0.287 0.208 0.396
O 0.639 0.977 0.786
O 0.861 0.214 0.023
O 0.611 0.624 0.146
O 0.889 0.854 0.376
O 0.389 0.376 0.854
O 0.900 0.568 0.710
O 0.100 ... |
Below is a description of a material. | The chemical formula is: AgP.
The XRD pattern shows main peaks at: 16.5°(0.58), 31.9°(0.99), 32.4°(1.0), 35.3°(0.95), 41.9°(0.41), 42.8°(0.32), 43.4°(0.23), 45.3°(0.1), 47.1°(0.34), 53.6°(0.39), 55.2°(0.18), 56.0°(0.16), 58.6°(0.1), 62.0°(0.14), 66.2°(0.24), 70.6°(0.11), 71.1°(0.16), 72.3°(0.13), 76.1°(0.15), 84.9°(0.1... | JVASP-138487 | 4.31 5.42 6.66
123 108 37
Ag -0.051 0.007 0.779
Ag 0.080 0.244 0.515
P 0.333 0.238 0.010
P 0.696 0.013 0.285 |
Below is a description of a material. | The chemical formula is: AlPd.
The XRD pattern shows main peaks at: 25.7°(0.4), 31.6°(0.25), 36.6°(0.09), 41.1°(1.0), 45.2°(0.4), 56.2°(0.07), 59.6°(0.09), 62.8°(0.1), 65.9°(0.07), 69.0°(0.11), 72.0°(0.29), 77.8°(0.07), 80.7°(0.06), 83.6°(0.05), 86.4°(0.09).
Generate atomic structure description with lattice lengths, a... | JVASP-15772 | 4.91 4.91 4.91
90 90 90
Al 0.844 0.844 0.844
Al 0.656 0.156 0.344
Al 0.344 0.656 0.156
Al 0.156 0.344 0.656
Pd 0.148 0.148 0.148
Pd 0.352 0.852 0.648
Pd 0.648 0.352 0.852
Pd 0.852 0.648 0.352 |
Below is a description of a material. | The chemical formula is: LaSi3Ir.
The XRD pattern shows main peaks at: 17.9°(0.22), 22.4°(0.48), 29.2°(0.61), 34.2°(1.0), 41.8°(0.46), 47.3°(0.13), 50.7°(0.17), 55.1°(0.49), 60.6°(0.15), 64.2°(0.16), 71.5°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-166523 | 4.32 4.32 5.82
111 111 90
La 0.999 0.999 0.998
Si 0.762 0.262 0.524
Si 0.262 0.762 0.524
Si 0.412 0.412 0.825
Ir 0.654 0.654 0.308 |
Below is a description of a material. | The chemical formula is: Sm3Pt4.
The XRD pattern shows main peaks at: 31.6°(0.22), 34.5°(0.14), 35.2°(1.0), 37.0°(0.78), 41.8°(0.15), 46.1°(0.08), 50.0°(0.07), 52.0°(0.15), 64.3°(0.1), 65.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-137580 | 8.03 8.03 8.03
114 114 114
Sm 0.972 0.595 0.720
Sm 0.720 0.972 0.595
Sm 0.595 0.720 0.972
Sm 0.028 0.405 0.280
Sm 0.280 0.028 0.405
Sm 0.405 0.280 0.028
Pt 0.000 0.000 0.000
Pt 0.500 0.500 0.500
Pt 0.939 0.775 0.447
Pt 0.447 0.939 0.775
Pt 0.775 0.447 0.939
Pt 0.061 0.225 0.553
Pt 0.553 0.061 0.225
Pt 0.225 0.553 0.061 |
Below is a description of a material. | The chemical formula is: MgPO.
The XRD pattern shows main peaks at: 24.2°(0.13), 29.9°(0.98), 38.8°(0.08), 42.7°(1.0), 52.9°(0.93), 62.0°(0.09), 78.2°(0.4), 85.8°(0.24).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-121217 | 4.24 4.24 2.99
90 90 120
Mg 0.000 0.000 0.000
P 0.667 0.333 0.000
O 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: HeAu3.
The XRD pattern shows main peaks at: 21.9°(0.3), 31.2°(0.27), 38.5°(1.0), 44.7°(0.47), 50.4°(0.14), 55.6°(0.1), 65.1°(0.33), 69.6°(0.07), 78.3°(0.36), 82.5°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-126893 | 4.05 4.05 4.05
90 90 90
He 0.000 0.000 0.000
Au 0.000 0.500 0.500
Au 0.500 0.000 0.500
Au 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: NdSm3.
The XRD pattern shows main peaks at: 28.4°(0.07), 29.5°(0.41), 30.7°(0.33), 32.4°(1.0), 36.8°(0.24), 42.3°(0.05), 48.6°(0.1), 50.3°(0.25), 59.4°(0.06), 60.1°(0.31), 61.1°(0.15), 83.0°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-122877 | 3.63 3.63 11.66
90 90 120
Nd 0.000 0.000 0.000
Sm 0.000 0.000 0.500
Sm 0.333 0.667 0.252
Sm 0.667 0.333 0.748 |
Below is a description of a material. | The chemical formula is: CoSi.
The XRD pattern shows main peaks at: 28.4°(0.2), 34.9°(0.16), 40.5°(0.1), 45.6°(1.0), 50.2°(0.51), 62.6°(0.06), 70.1°(0.11), 77.3°(0.06), 80.8°(0.3), 87.7°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14893 | 4.45 4.45 4.45
90 90 90
Co 0.856 0.644 0.356
Co 0.644 0.356 0.856
Co 0.356 0.856 0.644
Co 0.144 0.144 0.144
Si 0.158 0.342 0.658
Si 0.342 0.658 0.158
Si 0.658 0.158 0.342
Si 0.842 0.842 0.842 |
Below is a description of a material. | The chemical formula is: Mn6O5F7.
The XRD pattern shows main peaks at: 26.7°(1.0), 27.3°(0.96), 34.7°(0.69), 38.5°(0.15), 39.6°(0.17), 42.9°(0.07), 43.7°(0.08), 52.4°(0.55), 52.9°(0.22), 53.3°(0.29), 54.9°(0.19), 56.3°(0.16), 59.4°(0.16), 62.4°(0.08), 63.4°(0.07), 66.3°(0.14), 67.0°(0.19), 67.4°(0.21), 85.2°(0.07), 87.... | JVASP-145664 | 5.63 5.63 7.22
73 73 72
Mn 0.305 0.305 0.170
Mn 0.661 0.661 0.330
Mn 0.352 0.352 0.687
Mn 0.670 0.670 0.835
Mn 0.020 0.020 0.486
Mn 0.991 0.991 0.001
O 0.355 0.970 0.329
O 0.574 0.574 0.628
O 0.223 0.223 0.968
O 0.766 0.766 0.036
O 0.970 0.355 0.329
F 0.666 0.042 0.655
F 0.119 0.119 0.699
F 0.419 0.419 0.370
F 0.894 0.... |
Below is a description of a material. | The chemical formula is: Sn2GeTe3.
The XRD pattern shows main peaks at: 28.4°(1.0), 40.6°(0.68), 50.3°(0.2), 58.8°(0.11), 66.6°(0.18), 73.9°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-100808 | 4.44 4.44 10.91
90 90 120
Sn 0.333 0.667 0.826
Sn 0.667 0.333 0.174
Ge 0.000 0.000 0.500
Te 0.333 0.667 0.348
Te 0.667 0.333 0.652
Te 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: LaLuO3.
The XRD pattern shows main peaks at: 29.8°(0.23), 30.3°(1.0), 30.8°(0.23), 43.3°(0.32), 53.2°(0.15), 54.4°(0.24), 63.0°(0.12), 71.4°(0.06), 88.9°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-163321 | 5.81 6.00 8.35
90 90 90
La 0.014 0.950 0.750
La 0.514 0.550 0.250
La 0.986 0.050 0.250
La 0.486 0.450 0.750
Lu 0.500 -0.000 0.500
Lu 0.000 0.500 0.000
Lu 0.500 -0.000 0.000
Lu 0.000 0.500 0.500
O 0.695 0.303 0.063
O 0.805 0.803 0.063
O 0.305 0.697 0.937
O 0.695 0.303 0.437
O 0.195 0.197 0.563
O 0.805 0.803 0.437
O 0.11... |
Below is a description of a material. | The chemical formula is: YbMn2BiSb.
The XRD pattern shows main peaks at: 11.4°(0.09), 26.3°(1.0), 33.2°(0.65), 34.8°(0.06), 41.4°(0.57), 42.5°(0.44), 47.0°(0.06), 49.7°(0.18), 54.1°(0.16), 55.2°(0.1), 60.8°(0.15), 64.4°(0.13), 65.2°(0.1), 66.7°(0.14), 70.3°(0.15), 75.6°(0.09), 76.3°(0.16).
Generate atomic structure des... | JVASP-103665 | 4.36 4.36 7.73
90 90 120
Yb 0.667 0.333 0.011
Mn 0.000 0.000 0.600
Mn 0.333 0.667 0.386
Bi 0.333 0.667 0.747
Sb 0.000 0.000 0.255 |
Below is a description of a material. | The chemical formula is: Li3CuF6.
The XRD pattern shows main peaks at: 21.0°(1.0), 21.3°(0.66), 23.6°(0.43), 24.9°(0.68), 34.5°(0.23), 37.0°(0.13), 40.2°(0.47), 41.3°(0.31), 41.9°(0.34), 44.1°(0.12), 46.5°(0.12), 48.3°(0.11), 51.0°(0.21), 54.2°(0.14), 55.1°(0.2), 56.9°(0.19), 61.0°(0.12), 62.5°(0.16), 63.5°(0.15), 63.8... | JVASP-50769 | 5.00 5.13 7.54
90 90 90
Li 0.753 0.054 0.485
Li 0.750 0.512 0.250
Li 0.747 0.970 0.015
Li 0.253 0.470 0.985
Li 0.250 0.012 0.750
Li 0.247 0.554 0.515
Cu 0.750 0.512 0.750
Cu 0.250 0.012 0.250
F 0.114 0.100 0.016
F 0.386 0.924 0.484
F 0.417 0.699 0.164
F 0.426 0.690 0.808
F 0.574 0.190 0.192
F 0.917 0.825 0.664
F 0.614 ... |
Below is a description of a material. | The chemical formula is: SrMg6V.
The XRD pattern shows main peaks at: 15.7°(0.17), 23.5°(0.31), 27.4°(0.13), 31.7°(0.24), 35.1°(0.23), 36.4°(1.0), 45.1°(0.06), 48.1°(0.15), 56.5°(0.16), 63.9°(0.18), 68.3°(0.17), 69.1°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-94065 | 6.51 6.51 5.11
90 90 119
Sr 0.417 0.083 0.750
Mg 0.067 0.908 0.250
Mg 0.592 0.433 0.250
Mg 0.592 0.908 0.250
Mg 0.393 0.571 0.750
Mg 0.929 0.107 0.750
Mg 0.929 0.571 0.750
V 0.083 0.417 0.250 |
Below is a description of a material. | The chemical formula is: Rb2PdI6.
The XRD pattern shows main peaks at: 13.7°(0.13), 15.9°(0.15), 27.7°(1.0), 32.1°(0.81), 46.0°(0.57), 54.6°(0.41), 57.2°(0.2), 67.1°(0.09), 76.4°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-51053 | 7.89 7.89 7.89
60 60 60
Rb 0.250 0.250 0.250
Rb 0.750 0.750 0.750
Pd 0.000 0.000 0.000
I 0.756 0.756 0.244
I 0.756 0.244 0.244
I 0.244 0.756 0.244
I 0.244 0.756 0.756
I 0.244 0.244 0.756
I 0.756 0.244 0.756 |
Below is a description of a material. | The chemical formula is: Na4CO4.
The XRD pattern shows main peaks at: 26.2°(0.29), 26.6°(0.23), 32.4°(0.37), 33.0°(0.14), 37.7°(1.0), 42.1°(0.78), 42.7°(0.55), 46.5°(0.24), 47.3°(0.38), 54.0°(0.46), 54.9°(0.14), 58.0°(0.32), 64.4°(0.12), 65.5°(0.11), 86.5°(0.14).
Generate atomic structure description with lattice lengt... | JVASP-150573 | 4.77 4.77 4.77
90 90 90
Na 0.535 0.535 0.985
Na 0.985 0.535 0.535
Na 0.535 0.985 0.535
Na 0.198 0.198 0.198
C 0.911 0.911 0.911
O 0.023 0.023 0.690
O 0.690 0.023 0.023
O 0.023 0.690 0.023
O 0.482 0.482 0.482 |
Below is a description of a material. | The chemical formula is: Li2S.
The XRD pattern shows main peaks at: 7.9°(0.55), 9.8°(1.0), 12.6°(0.81), 13.9°(0.44), 16.0°(0.46), 18.6°(0.15), 19.7°(0.18), 21.2°(0.27), 22.0°(0.26), 23.4°(0.33), 25.3°(0.07), 27.2°(0.11), 29.1°(0.09), 29.7°(0.06), 30.8°(0.08), 31.4°(0.09), 32.4°(0.14), 35.9°(0.07), 36.8°(0.09), 41.3°(0.... | JVASP-135391 | 9.02 9.02 11.23
90 90 90
Li 0.000 0.000 0.184
Li 0.000 0.000 0.816
S 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: YbAcAu2.
The XRD pattern shows main peaks at: 33.8°(1.0), 48.5°(0.16), 60.5°(0.36), 71.1°(0.12), 81.1°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-104836 | 5.30 5.30 5.30
60 60 60
Yb 0.000 0.000 0.000
Ac 0.500 0.500 0.500
Au 0.750 0.750 0.750
Au 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: LiPm2Os.
The XRD pattern shows main peaks at: 21.8°(0.3), 25.2°(0.06), 35.9°(1.0), 42.4°(0.17), 51.7°(0.18), 56.7°(0.07), 64.5°(0.35), 69.0°(0.05), 76.1°(0.11), 80.3°(0.06), 87.1°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-79866 | 5.00 5.00 5.00
60 60 60
Li 0.250 0.250 0.250
Pm 0.000 0.000 0.000
Pm 0.500 0.500 0.500
Os 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: CeSiBRh3.
The XRD pattern shows main peaks at: 26.1°(0.09), 32.2°(0.88), 37.4°(1.0), 42.0°(0.59), 46.2°(0.22), 53.8°(0.14), 57.5°(0.31), 64.2°(0.17), 67.4°(0.4), 76.8°(0.13), 79.8°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-102781 | 5.55 5.55 3.41
90 90 120
Ce 0.333 0.667 0.000
Si 0.000 0.000 0.000
B 0.667 0.333 0.000
Rh 0.826 0.653 0.500
Rh 0.347 0.174 0.500
Rh 0.826 0.174 0.500 |
Below is a description of a material. | The chemical formula is: V5S4.
The XRD pattern shows main peaks at: 14.0°(0.8), 19.8°(0.11), 28.1°(0.06), 36.0°(0.65), 41.4°(1.0), 42.8°(0.22), 45.2°(0.62), 46.3°(0.38), 50.8°(0.48), 52.0°(0.1), 57.8°(0.18), 60.1°(0.08), 63.0°(0.06), 73.9°(0.12), 74.6°(0.07), 76.3°(0.23), 88.3°(0.06).
Generate atomic structure descript... | JVASP-20125 | 8.97 8.97 3.19
90 90 90
V 0.801 0.121 0.500
V 0.379 0.301 0.000
V 0.500 0.500 0.500
V 0.621 0.699 0.000
V 0.301 0.621 0.000
V 0.699 0.379 0.000
V 0.199 0.879 0.500
V 0.000 0.000 0.000
V 0.121 0.199 0.500
V 0.879 0.801 0.500
S 0.563 0.228 0.500
S 0.937 0.272 0.000
S 0.272 0.063 0.000
S 0.063 0.728 0.000
S 0.728 0.937 0.... |
Below is a description of a material. | The chemical formula is: Hf2Se.
The XRD pattern shows main peaks at: 25.8°(0.4), 26.1°(0.48), 28.0°(1.0), 29.2°(0.22), 37.0°(0.84), 38.6°(0.41), 39.1°(0.18), 40.9°(0.19), 47.1°(0.79), 48.8°(0.2), 53.6°(0.16), 57.9°(0.13), 61.1°(0.11), 61.6°(0.23), 64.5°(0.11), 67.9°(0.1), 70.8°(0.24), 74.0°(0.1), 75.4°(0.1), 80.9°(0.17... | JVASP-135110 | 3.42 3.18 6.91
90 90 90
Hf -0.033 0.000 0.716
Hf -0.033 0.000 0.284
Se 0.467 0.000 0.000 |
Below is a description of a material. | The chemical formula is: MnCrRe.
The XRD pattern shows main peaks at: 27.0°(1.0), 31.3°(0.08), 44.9°(1.0), 53.2°(0.49), 65.3°(0.15), 72.1°(0.19), 82.8°(0.32), 89.0°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-51167 | 4.04 4.04 4.04
60 60 60
Mn 0.500 0.500 0.500
Cr 0.000 0.000 0.000
Re 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Na3Ti2P2O10F.
The XRD pattern shows main peaks at: 16.1°(0.33), 16.7°(0.51), 19.4°(0.08), 25.7°(0.06), 27.7°(0.51), 28.8°(0.28), 32.5°(1.0), 39.5°(0.16), 42.9°(0.18), 44.4°(0.13), 45.0°(0.15), 51.7°(0.06), 52.9°(0.17), 57.1°(0.21), 61.4°(0.13).
Generate atomic structure description with lattice... | JVASP-166580 | 6.45 6.45 6.99
117 117 90
Na 0.261 0.313 0.000
Na 0.735 0.265 -0.000
Na 0.687 0.739 -0.000
Ti 0.208 0.188 0.396
Ti 0.812 0.792 0.604
P 0.249 0.751 0.500
P 0.749 0.251 0.500
O 0.152 0.847 0.681
O 0.153 0.848 0.319
O 0.163 0.471 0.330
O 0.379 0.339 0.718
O 0.529 0.837 0.670
O 0.470 0.166 0.319
O 0.661 0.621 0.282
O 0.834... |
Below is a description of a material. | The chemical formula is: MgBe2P.
The XRD pattern shows main peaks at: 16.1°(0.43), 33.0°(1.0), 40.9°(0.72), 43.9°(0.81), 49.7°(0.13), 53.2°(0.08), 59.2°(0.23), 66.3°(0.19), 69.5°(0.2), 75.5°(0.1), 76.5°(0.3), 80.9°(0.11), 88.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-71253 | 3.12 3.12 5.50
90 90 90
Mg 0.000 0.000 0.494
Be 0.000 0.000 0.992
Be 0.500 0.500 0.195
P 0.500 0.500 0.820 |
Below is a description of a material. | The chemical formula is: Bi2PbF8.
The XRD pattern shows main peaks at: 26.4°(1.0), 29.7°(0.33), 32.4°(0.12), 42.5°(0.26), 44.5°(0.43), 50.7°(0.37), 54.3°(0.18), 61.6°(0.09), 68.2°(0.08), 79.1°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-143880 | 8.82 8.82 8.82
152 152 39
Bi 0.323 0.323 0.000
Bi 0.677 0.677 -0.000
Pb 0.000 0.000 0.000
F 0.413 0.913 0.500
F 0.750 0.250 0.500
F 0.087 0.587 0.500
F 0.250 0.750 0.500
F 0.587 0.087 0.500
F 0.913 0.413 0.500
F 0.816 0.816 0.000
F 0.184 0.184 -0.000 |
Below is a description of a material. | The chemical formula is: ZnTe.
The XRD pattern shows main peaks at: 23.7°(0.23), 25.4°(0.11), 30.0°(1.0), 41.6°(0.05), 44.1°(0.35), 45.7°(0.31), 48.4°(0.28), 56.7°(0.16), 68.8°(0.18), 77.7°(0.13), 78.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-149367 | 4.34 4.34 9.80
90 89 120
Zn 0.500 -0.000 0.333
Zn -0.000 0.500 0.667
Zn 0.500 0.500 1.000
Te 0.500 0.000 0.833
Te 0.000 0.500 0.167
Te 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: TiSn4N4.
The XRD pattern shows main peaks at: 15.3°(0.24), 20.2°(0.07), 21.4°(0.1), 28.9°(1.0), 30.5°(0.92), 32.5°(0.08), 34.4°(0.37), 36.3°(0.15), 39.4°(0.39), 45.5°(0.15), 47.3°(0.06), 52.1°(0.13), 53.0°(0.16), 58.3°(0.23), 60.6°(0.07).
Generate atomic structure description with lattice lengt... | JVASP-141783 | 6.48 7.69 9.16
65 75 53
Ti 0.749 0.803 0.750
Ti 0.251 0.197 0.250
Sn 0.752 0.013 0.368
Sn 0.280 0.480 0.458
Sn 0.720 0.520 0.542
Sn 0.248 0.987 0.632
Sn 0.780 0.282 0.957
Sn 0.252 0.368 0.868
Sn 0.748 0.632 0.132
Sn 0.220 0.718 0.043
N 0.480 0.899 0.406
N 0.976 0.573 0.647
N 0.024 0.427 0.353
N 0.979 0.715 0.907
N 0.02... |
Below is a description of a material. | The chemical formula is: HAuO2.
The XRD pattern shows main peaks at: 18.0°(1.0), 28.6°(0.26), 32.4°(0.39), 34.0°(0.52), 36.5°(0.14), 37.3°(0.36), 43.8°(0.17), 47.1°(0.24), 47.7°(0.41), 49.6°(0.12), 58.3°(0.28), 62.4°(0.08), 64.2°(0.07), 66.3°(0.08), 69.1°(0.08), 72.1°(0.11), 73.7°(0.09), 78.1°(0.1), 80.8°(0.07), 86.7°(... | JVASP-113749 | 3.12 2.76 4.92
90 90 90
H 0.000 0.000 0.000
Au 0.500 0.500 0.500
O 0.000 0.500 0.228
O 0.000 0.500 0.772 |
Below is a description of a material. | The chemical formula is: Dy2CdGe2.
The XRD pattern shows main peaks at: 27.3°(0.14), 32.6°(0.55), 34.9°(1.0), 39.0°(0.33), 43.4°(0.2), 44.7°(0.06), 51.6°(0.11), 56.4°(0.19), 57.9°(0.13), 59.7°(0.17), 69.3°(0.11), 73.4°(0.06), 74.2°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-150709 | 7.31 7.31 4.17
90 90 90
Dy 0.178 0.678 0.500
Dy 0.822 0.322 0.500
Dy 0.322 0.178 0.500
Dy 0.678 0.822 0.500
Cd 0.000 0.000 0.000
Cd 0.500 0.500 0.000
Ge 0.622 0.122 0.000
Ge 0.378 0.878 0.000
Ge 0.878 0.622 0.000
Ge 0.122 0.378 0.000 |
Below is a description of a material. | The chemical formula is: AlCuPt2.
The XRD pattern shows main peaks at: 25.2°(0.31), 31.6°(0.37), 40.9°(1.0), 45.3°(0.39), 51.8°(0.13), 52.6°(0.18), 62.0°(0.11), 66.0°(0.12), 71.2°(0.19), 71.9°(0.07), 75.0°(0.06), 80.6°(0.27), 88.6°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-194264 | 4.00 4.00 3.53
90 90 90
Cu 0.000 0.500 0.500
Pt 0.000 0.000 0.000
Pt 0.500 0.500 0.000
Al 0.500 0.000 0.500 |
Below is a description of a material. | The chemical formula is: ThPbI6.
The XRD pattern shows main peaks at: 14.8°(0.26), 18.3°(0.55), 23.2°(0.14), 25.2°(0.05), 26.5°(1.0), 27.6°(0.11), 29.8°(0.16), 34.5°(0.81), 36.4°(0.1), 38.1°(0.22), 40.8°(0.52), 49.3°(0.17), 51.3°(0.1), 54.5°(0.21), 65.9°(0.11), 70.3°(0.18).
Generate atomic structure description with la... | JVASP-154542 | 7.66 7.66 14.14
90 89 119
Th 0.667 0.333 0.250
Th 0.333 0.667 0.750
Pb 0.000 0.000 0.000
Pb 0.000 0.000 0.500
I 0.347 -0.010 0.127
I 0.010 0.357 0.127
I 0.643 0.653 0.127
I 0.643 -0.010 0.373
I 0.347 0.357 0.373
I 0.010 0.653 0.373
I 0.653 0.010 0.873
I -0.010 0.643 0.873
I 0.357 0.347 0.873
I 0.357 0.010 0.627
I 0.653... |
Below is a description of a material. | The chemical formula is: SmSi2Ru3.
The XRD pattern shows main peaks at: 24.5°(0.06), 30.7°(0.89), 31.9°(0.09), 37.0°(1.0), 40.7°(0.76), 44.9°(0.23), 50.2°(0.21), 56.2°(0.31), 62.9°(0.22), 64.0°(0.41), 66.7°(0.24), 75.3°(0.13), 78.9°(0.11), 88.0°(0.27).
Generate atomic structure description with lattice lengths, angles,... | JVASP-102307 | 5.61 5.61 3.63
90 90 120
Sm 0.000 0.000 0.000
Si 0.333 0.667 0.000
Si 0.667 0.333 0.000
Ru -0.000 0.500 0.500
Ru 0.500 0.500 0.500
Ru 0.500 0.000 0.500 |
Below is a description of a material. | The chemical formula is: SClO.
The XRD pattern shows main peaks at: 13.9°(1.0), 18.6°(0.57), 19.8°(0.17), 23.3°(0.55), 27.3°(0.15), 28.1°(0.09), 31.5°(0.1), 33.9°(0.09), 36.9°(0.11), 37.8°(0.08), 40.5°(0.11), 42.7°(0.07), 45.2°(0.09), 47.0°(0.1), 49.2°(0.14), 55.6°(0.07), 60.3°(0.08).
Generate atomic structure descript... | JVASP-136407 | 6.35 6.35 4.76
90 90 90
S 0.042 0.292 0.000
Cl -0.052 -0.036 0.000
O 0.251 -0.009 0.000 |
Below is a description of a material. | The chemical formula is: RbAlO2.
The XRD pattern shows main peaks at: 13.0°(0.59), 26.1°(0.61), 30.4°(0.22), 33.1°(1.0), 40.5°(0.5), 43.5°(0.5), 45.5°(0.1), 50.7°(0.36), 51.4°(0.37), 53.7°(0.09), 63.1°(0.19), 69.5°(0.14), 71.5°(0.17), 73.2°(0.22), 77.0°(0.09), 77.7°(0.12), 85.1°(0.19), 87.5°(0.09).
Generate atomic stru... | JVASP-113677 | 2.94 2.94 6.82
90 90 90
Rb 0.500 0.500 0.560
Al 0.000 0.000 0.096
O 0.000 0.000 0.340
O 0.500 0.500 0.012 |
Below is a description of a material. | The chemical formula is: Ba4LaIr.
The XRD pattern shows main peaks at: 26.0°(0.35), 30.6°(1.0), 31.9°(0.34), 45.8°(0.16), 48.8°(0.37), 53.4°(0.34), 60.3°(0.07), 62.8°(0.14), 63.6°(0.15), 73.0°(0.07), 75.2°(0.25), 78.9°(0.05), 86.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-64053 | 6.86 6.86 6.86
60 60 60
Ba 0.130 0.623 0.623
Ba 0.623 0.623 0.623
Ba 0.623 0.130 0.623
Ba 0.623 0.623 0.130
La 0.000 0.000 0.000
Ir 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: RbNaCl.
The XRD pattern shows main peaks at: 9.4°(0.37), 18.9°(0.14), 20.0°(1.0), 22.2°(0.23), 27.7°(0.24), 28.5°(0.55), 30.1°(0.1), 34.4°(0.13), 35.1°(0.31), 40.8°(0.32), 43.7°(0.12), 45.8°(0.21), 48.5°(0.09), 50.0°(0.09), 50.5°(0.11), 54.8°(0.15), 57.2°(0.08), 61.2°(0.08), 66.8°(0.1), 74.1°(0... | JVASP-114780 | 4.43 4.43 9.38
90 90 90
Rb 0.000 0.000 -0.029
Na 0.000 0.000 0.545
Cl 0.000 0.000 0.280 |
Below is a description of a material. | The chemical formula is: Sc2ZnIr.
The XRD pattern shows main peaks at: 23.6°(0.27), 27.3°(0.31), 39.0°(1.0), 46.1°(0.14), 48.2°(0.09), 56.3°(0.17), 61.9°(0.06), 63.7°(0.12), 70.6°(0.34), 75.6°(0.05), 83.7°(0.11), 88.5°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-40334 | 4.62 4.62 4.62
60 60 60
Sc 0.000 0.000 0.000
Sc 0.500 0.500 0.500
Zn 0.750 0.750 0.750
Ir 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: BaNi2As2.
The XRD pattern shows main peaks at: 15.2°(0.07), 30.3°(0.2), 31.5°(1.0), 34.1°(0.42), 43.4°(0.46), 54.7°(0.28), 56.6°(0.22), 63.1°(0.15), 72.3°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-172956 | 4.17 4.16 6.53
108 108 89
Ba -0.000 0.000 0.000
Ni 0.771 0.251 0.499
Ni 0.229 0.749 0.501
As 0.638 0.654 0.306
As 0.362 0.346 0.694 |
Below is a description of a material. | The chemical formula is: BaTlCl2.
The XRD pattern shows main peaks at: 13.9°(0.18), 24.4°(1.0), 27.9°(0.27), 28.3°(1.0), 31.7°(0.12), 34.5°(0.65), 40.2°(0.4), 40.5°(0.41), 47.8°(0.37), 49.9°(0.21), 51.8°(0.15), 54.3°(0.35), 58.6°(0.13), 60.1°(0.1), 61.6°(0.2), 66.4°(0.18), 73.5°(0.13), 76.4°(0.24), 78.9°(0.09), 84.0°(0... | JVASP-115559 | 4.45 4.45 6.39
90 90 90
Ba 0.500 0.500 0.561
Tl 0.000 0.000 0.935
Cl 0.000 0.000 0.431
Cl 0.500 0.500 0.083 |
Below is a description of a material. | The chemical formula is: NdCl2.
The XRD pattern shows main peaks at: 17.6°(1.0), 25.0°(0.11), 27.8°(0.47), 30.6°(0.12), 35.7°(0.33), 37.8°(0.67), 40.1°(0.2), 45.9°(0.23), 51.3°(0.1), 52.9°(0.12), 54.3°(0.1), 59.4°(0.14), 63.7°(0.12), 66.7°(0.1), 71.3°(0.13), 75.2°(0.07), 76.9°(0.12), 87.1°(0.06), 88.8°(0.06).
Generate ... | JVASP-39392 | 7.12 7.12 3.59
90 90 90
Nd 0.000 0.000 0.000
Nd 0.500 0.500 0.500
Cl 0.279 0.279 0.000
Cl 0.721 0.721 0.000
Cl 0.221 0.779 0.500
Cl 0.779 0.221 0.500 |
Below is a description of a material. | The chemical formula is: Sc3Hg.
The XRD pattern shows main peaks at: 16.3°(0.29), 23.8°(0.71), 28.5°(0.32), 33.0°(0.26), 34.8°(0.29), 37.5°(1.0), 38.7°(0.05), 45.6°(0.19), 47.7°(0.26), 48.7°(0.16), 59.0°(0.17), 64.2°(0.21), 70.3°(0.21), 72.0°(0.15).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-41763 | 6.27 6.27 5.15
90 90 120
Sc 0.660 0.830 0.250
Sc 0.170 0.830 0.250
Sc 0.170 0.340 0.250
Sc 0.340 0.170 0.750
Sc 0.830 0.170 0.750
Sc 0.830 0.660 0.750
Hg 0.333 0.667 0.750
Hg 0.667 0.333 0.250 |
Below is a description of a material. | The chemical formula is: Sc3P.
The XRD pattern shows main peaks at: 36.8°(1.0), 38.2°(0.2), 44.9°(0.27), 60.3°(0.2), 65.3°(0.07), 68.1°(0.13), 77.4°(0.19), 78.3°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37645 | 5.51 5.51 5.51
137 137 62
Sc 0.750 0.250 0.500
Sc 0.250 0.750 0.500
Sc 0.500 0.500 0.000
P 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Yb2LiGe.
The XRD pattern shows main peaks at: 21.5°(0.07), 24.8°(0.44), 35.4°(1.0), 43.7°(0.13), 51.0°(0.17), 57.5°(0.2), 63.6°(0.37), 74.9°(0.1), 80.4°(0.09), 85.7°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-157059 | 5.07 5.07 5.07
60 60 60
Yb 0.000 0.000 0.000
Yb 0.500 0.500 0.500
Li 0.750 0.750 0.750
Ge 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: PrFePO.
The XRD pattern shows main peaks at: 25.1°(0.53), 31.3°(1.0), 32.2°(0.33), 34.0°(0.3), 39.0°(0.3), 46.2°(0.42), 49.6°(0.08), 53.3°(0.15), 55.1°(0.31), 56.9°(0.36), 57.5°(0.16), 60.4°(0.08), 67.4°(0.1), 70.1°(0.06), 76.2°(0.07), 76.7°(0.09), 77.7°(0.05), 79.3°(0.07), 80.7°(0.06).
Generat... | JVASP-29308 | 3.93 3.93 8.33
90 90 90
Pr 0.750 0.750 0.848
Pr 0.250 0.250 0.152
Fe 0.250 0.750 0.500
Fe 0.750 0.250 0.500
P 0.750 0.750 0.372
P 0.250 0.250 0.628
O 0.250 0.750 0.000
O 0.750 0.250 0.000 |
Below is a description of a material. | The chemical formula is: MgCrF5.
The XRD pattern shows main peaks at: 18.6°(0.35), 23.5°(0.9), 27.2°(0.22), 28.5°(1.0), 29.1°(0.4), 36.4°(0.09), 40.4°(0.13), 45.9°(0.08), 46.5°(0.09), 48.0°(0.36), 50.1°(0.21), 51.2°(0.37), 56.8°(0.25), 57.1°(0.31), 59.0°(0.14), 71.9°(0.12), 72.8°(0.2).
Generate atomic structure descrip... | JVASP-11280 | 5.21 5.21 7.32
97 111 107
Mg 0.280 0.530 0.750
Mg 0.720 0.470 0.250
Cr 0.000 0.000 0.000
Cr 0.500 0.000 0.500
F 0.363 0.113 0.250
F 0.637 0.887 0.750
F 0.568 0.711 0.364
F 0.846 0.204 0.136
F 0.761 0.673 0.041
F 0.131 0.720 0.459
F 0.239 0.327 0.959
F 0.869 0.280 0.541
F 0.154 0.796 0.864
F 0.432 0.289 0.636 |
Below is a description of a material. | The chemical formula is: Fe3H4O2F8.
The XRD pattern shows main peaks at: 13.4°(0.43), 17.9°(0.43), 18.4°(0.26), 23.8°(0.94), 25.9°(0.23), 27.0°(0.7), 27.7°(1.0), 34.1°(0.15), 36.3°(0.17), 39.1°(0.28), 41.1°(0.13), 43.5°(0.23), 48.2°(0.4), 48.7°(0.24), 49.4°(0.19), 53.3°(0.14), 55.5°(0.28), 56.3°(0.26), 57.2°(0.14), 69.... | JVASP-147412 | 5.26 5.26 7.41
70 70 89
Fe 0.000 0.000 0.000
Fe 0.000 0.500 0.500
Fe 0.500 -0.000 0.500
H 0.389 0.172 0.114
H 0.172 0.389 0.114
H 0.611 0.828 0.886
H 0.828 0.611 0.886
O 0.760 0.760 0.937
O 0.240 0.240 0.063
F 0.181 0.819 0.500
F 0.936 0.336 0.802
F 0.336 0.936 0.802
F 0.064 0.664 0.198
F 0.664 0.064 0.198
F 0.346 0.34... |
Below is a description of a material. | The chemical formula is: TlSbO4.
The XRD pattern shows main peaks at: 23.6°(1.0), 31.8°(0.23), 32.7°(0.3), 35.5°(0.42), 45.3°(0.22), 46.3°(0.19), 51.7°(0.23), 56.4°(0.18), 57.0°(0.13), 59.1°(0.15), 62.2°(0.05), 65.9°(0.06), 66.7°(0.12), 75.1°(0.08), 77.2°(0.1), 80.2°(0.05), 84.1°(0.05), 88.4°(0.06).
Generate atomic str... | JVASP-183415 | 6.30 6.30 6.30
142 142 53
Tl -0.000 -0.000 0.000
Sb 0.750 0.250 0.500
O 0.573 0.073 0.500
O 0.222 0.222 -0.000
O 0.927 0.427 0.500
O 0.778 0.778 -0.000 |
Below is a description of a material. | The chemical formula is: NiPbF2.
The XRD pattern shows main peaks at: 20.2°(0.85), 23.0°(0.45), 30.8°(0.42), 32.8°(1.0), 38.8°(0.67), 41.1°(0.21), 47.1°(0.33), 47.7°(0.24), 51.7°(0.32), 53.0°(0.11), 53.6°(0.38), 57.3°(0.17), 64.3°(0.2), 68.7°(0.13), 69.2°(0.17), 72.5°(0.12), 73.4°(0.11), 78.3°(0.15), 81.9°(0.18), 83.4°... | JVASP-179974 | 3.86 3.86 4.39
90 90 90
Ni 0.500 0.500 0.741
Pb 0.000 0.000 0.801
F 0.000 0.000 0.297
F 0.500 0.500 0.171 |
Below is a description of a material. | The chemical formula is: Na2UO4.
The XRD pattern shows main peaks at: 18.0°(1.0), 25.3°(0.1), 31.3°(0.72), 36.5°(0.12), 40.8°(0.16), 45.0°(0.26), 49.0°(0.1), 52.0°(0.05), 56.0°(0.28), 62.1°(0.11), 65.2°(0.05), 74.3°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-95431 | 3.52 5.70 9.81
90 90 90
Na 0.500 0.443 0.185
Na 0.500 0.057 0.685
Na 0.500 0.943 0.315
Na 0.500 0.557 0.815
U 0.000 0.000 0.000
U 0.000 0.500 0.500
O 0.000 0.353 0.679
O 0.500 0.288 0.447
O 0.000 0.853 0.821
O 0.500 0.712 0.553
O 0.000 0.647 0.321
O 0.500 0.212 0.947
O 0.000 0.147 0.179
O 0.500 0.788 0.053 |
Below is a description of a material. | The chemical formula is: TaPt3.
The XRD pattern shows main peaks at: 37.0°(0.22), 37.4°(0.36), 39.0°(0.77), 40.3°(1.0), 43.0°(0.44), 43.7°(0.74), 45.4°(0.06), 49.2°(0.06), 49.9°(0.16), 60.1°(0.11), 65.8°(0.33), 66.7°(0.17), 69.3°(0.1), 78.9°(0.2), 79.5°(0.23), 80.0°(0.19), 80.8°(0.14), 82.0°(0.05), 82.7°(0.14).
Generat... | JVASP-154268 | 5.61 4.93 9.40
79 90 90
Ta 0.750 0.378 0.876
Ta 0.250 0.622 0.121
Ta 0.750 0.212 0.372
Ta 0.250 0.787 0.626
Pt 0.750 0.607 0.123
Pt 0.250 0.393 0.874
Pt 0.750 0.792 0.627
Pt 0.250 0.208 0.371
Pt 0.999 0.880 0.873
Pt 0.499 0.120 0.125
Pt 0.001 0.120 0.125
Pt 0.501 0.880 0.873
Pt 0.001 0.709 0.376
Pt 0.501 0.291 0.622
Pt... |
Below is a description of a material. | The chemical formula is: LiPr2Tl.
The XRD pattern shows main peaks at: 19.9°(0.35), 32.8°(1.0), 38.7°(0.2), 47.1°(0.18), 51.6°(0.09), 58.6°(0.38), 62.5°(0.07), 68.8°(0.12), 72.4°(0.07), 78.3°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-157286 | 5.46 5.46 5.46
60 60 60
Li 0.250 0.250 0.250
Pr 0.000 0.000 0.000
Pr 0.500 0.500 0.500
Tl 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: NeHf.
The XRD pattern shows main peaks at: 13.3°(1.0), 26.7°(0.31), 35.5°(0.33), 38.1°(0.73), 40.6°(0.07), 45.0°(0.35), 55.0°(0.27), 63.8°(0.09), 65.5°(0.11), 67.3°(0.11), 70.5°(0.12), 76.8°(0.09), 78.4°(0.06), 81.6°(0.1), 89.2°(0.13).
Generate atomic structure description with lattice lengths,... | JVASP-123753 | 2.92 2.92 6.67
90 90 119
Ne 0.667 0.333 0.250
Hf 0.333 0.667 0.750 |
Below is a description of a material. | The chemical formula is: Li4Si2NiO7.
The XRD pattern shows main peaks at: 13.3°(0.38), 18.9°(0.96), 24.9°(1.0), 25.3°(0.56), 26.7°(0.11), 30.1°(0.06), 33.5°(0.16), 34.0°(0.14), 35.0°(0.1), 35.6°(0.56), 36.0°(0.87), 36.6°(0.7), 40.7°(0.07), 43.1°(0.08), 45.2°(0.1), 59.4°(0.19), 60.6°(0.48), 62.4°(0.18), 70.5°(0.07), 73.... | JVASP-47261 | 4.43 5.25 6.74
98 90 114
Li 0.134 0.298 0.436
Li 0.705 0.431 0.144
Li 0.284 0.583 0.853
Li 0.840 0.706 0.566
Si 0.588 0.152 0.709
Si 0.430 0.850 0.287
Ni 0.010 0.023 0.005
O 0.766 0.107 0.227
O 0.405 0.269 0.887
O 0.916 0.409 0.652
O 0.501 0.589 0.343
O 0.129 0.738 0.105
O 0.670 0.895 0.775
O 0.311 0.999 0.498 |
Below is a description of a material. | The chemical formula is: NpIr2.
The XRD pattern shows main peaks at: 33.5°(0.33), 39.5°(1.0), 41.3°(0.32), 63.9°(0.32), 70.4°(0.28), 85.0°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-20410 | 5.35 5.35 5.35
60 60 59
Np 0.875 0.875 0.875
Np 0.125 0.125 0.125
Ir 0.500 0.500 0.500
Ir 0.500 0.500 0.000
Ir -0.000 0.500 0.500
Ir 0.500 0.000 0.500 |
Below is a description of a material. | The chemical formula is: BaTa2Bi2O9.
The XRD pattern shows main peaks at: 28.8°(1.0), 31.9°(0.41), 36.0°(0.12), 45.7°(0.22), 48.9°(0.18), 54.9°(0.36), 59.6°(0.06), 66.7°(0.07), 74.2°(0.08), 75.8°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-12549 | 3.97 3.97 12.77
98 98 90
Ba 0.000 0.000 0.000
Ta 0.411 0.411 0.822
Ta 0.589 0.589 0.178
Bi 0.201 0.201 0.402
Bi 0.799 0.799 0.598
O 0.582 0.082 0.164
O 0.082 0.582 0.164
O 0.418 0.918 0.836
O 0.918 0.418 0.836
O 0.250 0.750 0.500
O 0.500 0.500 -0.000
O 0.335 0.335 0.671
O 0.665 0.665 0.329
O 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: K3NaH4.
The XRD pattern shows main peaks at: 28.2°(1.0), 32.7°(0.62), 47.0°(0.37), 55.7°(0.41), 58.4°(0.13), 68.6°(0.05), 75.8°(0.14), 78.1°(0.15), 87.3°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-91931 | 5.47 5.47 5.47
90 90 90
K 0.000 0.000 0.500
K 0.000 0.500 0.000
K 0.500 0.000 0.000
Na 0.500 0.500 0.500
H 0.000 0.000 0.000
H 0.500 0.500 0.000
H 0.500 0.000 0.500
H 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: HeCd.
The XRD pattern shows main peaks at: 13.7°(1.0), 27.6°(0.22), 35.5°(0.31), 38.2°(0.53), 42.0°(0.06), 45.6°(0.28), 56.1°(0.17), 63.8°(0.05), 65.6°(0.09), 69.0°(0.08), 70.8°(0.08), 76.8°(0.06), 79.3°(0.05), 81.8°(0.05).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-127746 | 2.92 2.92 6.46
90 90 120
He 0.667 0.333 0.750
Cd 0.333 0.667 0.250 |
Below is a description of a material. | The chemical formula is: CaNbNO2.
The XRD pattern shows main peaks at: 22.4°(0.59), 31.3°(0.3), 31.9°(1.0), 45.6°(0.41), 50.7°(0.08), 51.4°(0.15), 56.1°(0.2), 56.5°(0.15), 57.1°(0.17), 66.4°(0.08), 75.7°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-132833 | 5.71 5.55 9.66
55 90 90
Ca 0.451 0.768 0.746
Ca 0.951 0.232 0.754
Ca 0.549 0.232 0.254
Ca 0.049 0.768 0.246
Nb 0.000 0.500 0.000
Nb 0.500 0.500 0.500
Nb 0.000 -0.000 0.500
Nb 0.500 0.000 0.000
N 0.289 0.838 0.453
N 0.789 0.162 0.047
N 0.711 0.162 0.547
N 0.211 0.838 0.953
O 0.028 0.652 0.751
O 0.528 0.348 0.749
O 0.972... |
Below is a description of a material. | The chemical formula is: SrTiBe.
The XRD pattern shows main peaks at: 13.1°(0.16), 26.4°(0.31), 30.0°(0.2), 32.9°(1.0), 40.4°(0.28), 50.9°(0.22), 53.4°(0.15), 60.5°(0.17), 63.4°(0.1), 64.1°(0.13), 68.8°(0.07), 76.9°(0.06), 88.1°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-71347 | 3.43 3.43 6.75
90 90 119
Sr 0.667 0.333 0.303
Ti 0.333 0.667 0.740
Be 0.000 0.000 0.957 |
Below is a description of a material. | The chemical formula is: BaTlP2.
The XRD pattern shows main peaks at: 13.4°(0.07), 24.8°(1.0), 27.0°(0.36), 29.5°(0.68), 40.4°(0.49), 42.2°(0.26), 46.4°(0.24), 49.6°(0.3), 50.8°(0.25), 61.2°(0.08), 64.5°(0.2), 67.1°(0.07), 68.1°(0.1), 69.4°(0.12), 72.3°(0.07), 75.4°(0.06), 75.9°(0.14), 82.5°(0.08).
Generate atomic stru... | JVASP-65771 | 4.28 4.28 6.60
90 90 90
Ba 0.500 0.500 0.837
Tl 0.000 0.000 0.358
P 0.000 0.000 0.954
P 0.500 0.500 0.351 |
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