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: RbCuF.
The XRD pattern shows main peaks at: 24.6°(1.0), 26.0°(0.93), 28.4°(1.0), 29.8°(0.5), 37.9°(0.64), 38.8°(0.63), 41.6°(0.55), 49.1°(0.16), 50.4°(0.11), 51.0°(0.36), 51.4°(0.15), 53.4°(0.1), 57.7°(0.2), 58.8°(0.19), 59.7°(0.17), 61.6°(0.12), 64.6°(0.13), 65.3°(0.18), 67.2°(0.16), 74.5°(0.1... | JVASP-134671 | 6.00 4.36 3.15
90 90 93
Rb 0.743 0.667 0.000
Cu 0.289 0.149 0.000
F -0.032 0.185 0.000 |
Below is a description of a material. | The chemical formula is: LiAc2Si.
The XRD pattern shows main peaks at: 22.9°(0.89), 32.6°(1.0), 40.2°(0.28), 46.7°(0.2), 52.6°(0.42), 58.1°(0.43), 68.2°(0.13), 73.0°(0.2), 77.6°(0.18), 82.2°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41737 | 5.50 5.50 5.50
60 60 60
Li 0.250 0.250 0.250
Ac 0.500 0.500 0.500
Ac 0.000 0.000 0.000
Si 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: BaSr2Te.
The XRD pattern shows main peaks at: 8.3°(0.41), 22.9°(0.07), 24.9°(0.07), 27.1°(1.0), 30.3°(0.54), 31.5°(0.07), 33.0°(0.27), 39.6°(0.09), 40.0°(0.13), 43.4°(0.19), 45.8°(0.06), 51.9°(0.33), 52.8°(0.07), 55.6°(0.12), 60.5°(0.08), 63.0°(0.06), 69.9°(0.07), 71.5°(0.09), 85.9°(0.07).
Gene... | JVASP-65753 | 4.17 4.17 10.71
90 90 90
Ba 0.500 0.500 0.684
Sr 0.000 0.000 0.013
Sr 0.500 0.500 0.316
Te 0.000 0.000 0.487 |
Below is a description of a material. | The chemical formula is: BaCrSe4.
The XRD pattern shows main peaks at: 18.2°(0.07), 21.1°(0.07), 30.0°(0.31), 35.3°(1.0), 36.9°(0.34), 53.2°(0.11), 56.8°(0.3), 62.3°(0.27), 73.7°(0.11), 74.7°(0.14), 86.4°(0.06), 89.3°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65613 | 5.96 5.96 5.96
60 60 60
Ba 0.250 0.250 0.250
Cr 0.000 0.000 0.000
Se 0.123 0.626 0.626
Se 0.626 0.626 0.626
Se 0.626 0.123 0.626
Se 0.626 0.626 0.123 |
Below is a description of a material. | The chemical formula is: RbLiS.
The XRD pattern shows main peaks at: 12.2°(0.15), 23.7°(0.34), 24.6°(0.11), 28.8°(0.77), 31.4°(0.13), 32.1°(1.0), 38.2°(0.2), 41.1°(0.36), 48.0°(0.12), 48.5°(0.06), 53.1°(0.46), 54.9°(0.16), 56.7°(0.06), 59.1°(0.09), 59.6°(0.1), 67.5°(0.12), 69.3°(0.1), 70.8°(0.14), 73.0°(0.05), 83.8°(0.... | JVASP-118629 | 4.39 4.39 7.23
90 90 90
Rb 0.500 0.000 0.656
Rb 0.000 0.500 0.344
Li 0.500 0.500 0.000
Li 0.000 0.000 0.000
S 0.500 0.000 0.177
S 0.000 0.500 0.823 |
Below is a description of a material. | The chemical formula is: NdDyTl2.
The XRD pattern shows main peaks at: 33.1°(1.0), 47.5°(0.19), 59.1°(0.39), 69.4°(0.11), 79.1°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38363 | 5.41 5.41 5.41
60 60 60
Nd 0.750 0.750 0.750
Dy 0.250 0.250 0.250
Tl 0.000 0.000 0.000
Tl 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Li8Al.
The XRD pattern shows main peaks at: 4.0°(1.0), 8.0°(0.23), 12.0°(0.09), 35.1°(0.06), 35.8°(0.06), 38.5°(0.1), 40.5°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-130653 | 2.97 2.97 22.21
90 90 120
Li 0.000 0.000 0.213
Li 0.000 0.000 0.009
Li 0.333 0.667 0.441
Li 0.667 0.333 0.554
Li 0.667 0.333 0.327
Li 0.000 0.000 0.781
Li 0.333 0.667 0.895
Li 0.333 0.667 0.668
Al 0.667 0.333 0.111 |
Below is a description of a material. | The chemical formula is: NiIr3.
The XRD pattern shows main peaks at: 26.2°(0.13), 41.1°(1.0), 47.5°(0.16), 47.9°(0.33), 69.8°(0.22), 84.0°(0.13), 84.6°(0.26), 89.1°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-99569 | 4.67 4.67 4.67
132 132 70
Ni 0.000 0.000 0.000
Ir 0.750 0.250 0.500
Ir 0.250 0.750 0.500
Ir 0.500 0.500 -0.000 |
Below is a description of a material. | The chemical formula is: Cu3Sb.
The XRD pattern shows main peaks at: 22.7°(0.07), 32.2°(0.06), 39.8°(1.0), 46.3°(0.45), 67.5°(0.3), 81.3°(0.34), 85.7°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-105743 | 3.93 3.93 3.93
90 90 90
Cu 0.500 0.500 0.000
Cu 0.500 0.000 0.500
Cu 0.000 0.500 0.500
Sb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: SiOF2.
The XRD pattern shows main peaks at: 15.7°(1.0), 31.8°(0.21), 36.8°(0.73), 46.5°(0.2), 47.5°(0.8), 48.5°(0.27), 50.4°(0.13), 58.3°(0.13), 69.5°(0.18), 70.2°(0.29), 71.7°(0.05), 76.2°(0.11), 78.4°(0.05), 81.3°(0.12), 85.6°(0.07), 89.2°(0.14).
Generate atomic structure description with lat... | JVASP-118306 | 2.71 2.71 5.63
90 90 90
Si 0.500 0.500 0.229
O 0.000 0.000 0.219
F 0.000 0.000 0.614
F 0.500 0.500 0.948 |
Below is a description of a material. | The chemical formula is: Na5CoO4.
The XRD pattern shows main peaks at: 14.6°(0.25), 18.8°(0.53), 19.1°(0.91), 21.1°(0.51), 24.1°(0.21), 29.5°(0.18), 31.8°(0.54), 33.9°(0.79), 35.4°(0.41), 35.9°(0.71), 38.0°(0.21), 38.7°(1.0), 41.1°(0.77), 41.6°(0.6), 47.8°(0.46), 49.2°(0.24), 54.8°(0.48), 55.2°(0.16), 57.2°(0.17), 60.8... | JVASP-43535 | 5.89 6.05 7.60
90 90 90
Na 0.930 0.065 0.316
Na 0.248 0.386 0.199
Na 0.248 0.386 0.801
Na 0.430 0.935 0.184
Na 0.430 0.935 0.816
Na 0.250 0.670 0.500
Na 0.748 0.614 0.301
Na 0.748 0.614 0.699
Na 0.930 0.065 0.684
Na 0.750 0.330 0.000
Co 0.996 0.824 0.000
Co 0.496 0.176 0.500
O 0.103 0.729 0.777
O 0.686 0.746 0.000
O 0.... |
Below is a description of a material. | The chemical formula is: VCrW2.
The XRD pattern shows main peaks at: 29.3°(0.39), 41.9°(1.0), 51.9°(0.11), 60.7°(0.15), 68.8°(0.14), 76.5°(0.33).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-191970 | 4.31 4.31 4.31
60 59 59
Cr -0.000 -0.000 -0.000
W 0.250 0.250 0.250
W 0.750 0.750 0.750
V 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Rb2SeO4.
The XRD pattern shows main peaks at: 19.7°(0.07), 21.1°(0.16), 26.7°(1.0), 28.0°(0.47), 28.8°(0.86), 39.3°(0.41), 40.1°(0.13), 43.0°(0.16), 48.8°(0.14), 49.6°(0.15), 50.1°(0.36), 52.1°(0.12), 52.5°(0.26), 58.0°(0.08), 68.1°(0.14).
Generate atomic structure description with lattice leng... | JVASP-53204 | 6.20 6.36 8.42
89 90 120
Rb 0.000 0.005 0.505
Rb -0.000 0.005 0.005
Rb 0.383 0.703 0.755
Rb 0.617 0.320 0.255
Se 0.301 0.649 0.255
Se 0.699 0.347 0.755
O 0.133 0.788 0.255
O 0.101 0.344 0.255
O 0.483 0.727 0.094
O 0.483 0.727 0.417
O 0.517 0.244 0.917
O 0.517 0.244 0.594
O 0.867 0.655 0.755
O 0.899 0.243 0.755 |
Below is a description of a material. | The chemical formula is: Li3TiBi2.
The XRD pattern shows main peaks at: 13.4°(0.06), 22.4°(0.15), 26.2°(1.0), 27.0°(0.16), 35.3°(0.27), 39.3°(0.33), 47.2°(0.22), 47.8°(0.21), 48.3°(0.21), 53.9°(0.08), 63.0°(0.09), 63.5°(0.17), 70.2°(0.08), 71.2°(0.06).
Generate atomic structure description with lattice lengths, angles,... | JVASP-180375 | 4.59 4.59 6.60
90 90 120
Li 0.667 0.333 0.684
Li 0.333 0.667 0.316
Li 0.000 0.000 0.500
Ti 0.000 0.000 0.000
Bi 0.667 0.333 0.228
Bi 0.333 0.667 0.772 |
Below is a description of a material. | The chemical formula is: Ba4SrMn.
The XRD pattern shows main peaks at: 14.6°(0.3), 24.0°(0.12), 28.2°(1.0), 29.5°(0.6), 34.2°(0.16), 37.3°(0.09), 42.2°(0.05), 44.9°(0.36), 49.1°(0.35), 51.5°(0.07), 57.6°(0.13), 58.3°(0.26), 68.7°(0.23), 72.0°(0.05), 79.0°(0.07), 79.6°(0.05).
Generate atomic structure description with l... | JVASP-64361 | 7.42 7.42 7.42
60 60 60
Ba 0.131 0.623 0.623
Ba 0.623 0.623 0.623
Ba 0.623 0.131 0.623
Ba 0.623 0.623 0.131
Sr 0.000 0.000 0.000
Mn 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ag3O4.
The XRD pattern shows main peaks at: 19.1°(0.12), 27.2°(0.68), 28.1°(0.25), 32.5°(0.42), 32.7°(0.42), 33.2°(1.0), 35.0°(0.37), 35.8°(0.2), 37.2°(0.28), 39.0°(0.4), 39.4°(0.12), 40.9°(0.13), 51.4°(0.19), 53.7°(0.19), 56.0°(0.18), 58.4°(0.29), 62.4°(0.15), 63.9°(0.12), 66.8°(0.14), 68.6°(0... | JVASP-86351 | 3.63 5.71 9.29
90 90 105
Ag 0.287 0.549 0.858
Ag 0.713 0.951 0.358
Ag 0.713 0.451 0.142
Ag 0.287 0.049 0.642
Ag -0.000 0.500 0.500
Ag 0.000 0.000 0.000
O 0.043 0.329 0.691
O 0.957 0.171 0.191
O 0.957 0.671 0.309
O 0.043 0.829 0.809
O 0.479 0.273 0.954
O 0.521 0.227 0.454
O 0.479 0.773 0.546
O 0.521 0.727 0.046 |
Below is a description of a material. | The chemical formula is: CrH.
The XRD pattern shows main peaks at: 41.4°(1.0), 48.2°(0.47), 70.5°(0.27), 85.2°(0.28).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18397 | 2.67 2.67 2.67
60 60 60
Cr 0.000 0.000 0.000
H 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: YbBi2.
The XRD pattern shows main peaks at: 31.5°(1.0), 38.1°(0.16), 39.3°(0.14), 50.3°(0.1), 51.3°(0.1), 55.9°(0.11), 64.8°(0.12), 65.6°(0.09), 66.3°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-35272 | 4.59 4.72 8.81
105 90 90
Yb 0.250 0.401 0.803
Yb 0.750 0.599 0.197
Bi 0.250 0.066 0.132
Bi 0.750 0.934 0.868
Bi 0.250 0.757 0.515
Bi 0.750 0.243 0.485 |
Below is a description of a material. | The chemical formula is: Li3LaBi2.
The XRD pattern shows main peaks at: 11.7°(0.08), 23.5°(0.1), 24.7°(1.0), 32.2°(0.46), 38.1°(0.39), 42.1°(0.23), 45.2°(0.11), 45.9°(0.19), 48.1°(0.06), 50.7°(0.13), 58.0°(0.1), 61.2°(0.17), 62.9°(0.17), 65.2°(0.11), 65.7°(0.07), 68.8°(0.07), 71.5°(0.1), 86.8°(0.07), 88.3°(0.07).
Gener... | JVASP-35931 | 4.73 4.73 7.57
90 90 119
Li 0.333 0.667 0.645
Li 0.667 0.333 0.355
Li 0.000 0.000 0.500
La 0.000 0.000 0.000
Bi 0.333 0.667 0.257
Bi 0.667 0.333 0.743 |
Below is a description of a material. | The chemical formula is: NeHg.
The XRD pattern shows main peaks at: 15.8°(1.0), 25.6°(0.33), 28.0°(0.45), 29.7°(0.24), 30.2°(0.69), 31.9°(0.29), 34.7°(0.15), 38.3°(0.24), 38.8°(0.19), 39.6°(0.35), 41.3°(0.2), 43.7°(0.26), 46.7°(0.11), 47.1°(0.14), 55.7°(0.12), 58.9°(0.1), 60.7°(0.1), 61.7°(0.1), 62.9°(0.09), 67.9°(0.13... | JVASP-124365 | 5.71 3.48 3.24
90 100 90
Ne 0.000 0.000 0.000
Hg 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: KMn2Be.
The XRD pattern shows main peaks at: 11.2°(1.0), 22.5°(0.42), 31.0°(0.06), 33.0°(0.2), 38.6°(0.75), 44.4°(0.41), 45.9°(0.11), 46.6°(0.18), 50.3°(0.18), 56.4°(0.31), 64.6°(0.12), 69.3°(0.06), 77.9°(0.14), 83.4°(0.06).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-67570 | 2.89 2.89 7.92
90 90 90
K 0.500 0.500 0.736
Mn 0.000 0.000 0.102
Mn 0.500 0.500 0.261
Be 0.000 0.000 0.401 |
Below is a description of a material. | The chemical formula is: AsO7.
The XRD pattern shows main peaks at: 17.4°(0.75), 18.3°(0.51), 22.6°(0.51), 26.0°(0.61), 26.5°(0.27), 27.8°(0.18), 28.8°(0.33), 33.8°(0.26), 35.1°(0.57), 35.8°(0.41), 37.0°(1.0), 37.7°(0.25), 41.3°(0.12), 46.2°(0.15), 48.3°(0.11), 50.8°(0.16), 53.5°(0.2), 55.1°(0.13), 56.1°(0.12), 57.4°(0... | JVASP-124542 | 3.80 5.40 5.40
73 75 66
As 0.510 0.264 0.800
O 0.159 0.289 0.647
O 0.258 0.724 0.213
O 0.901 0.809 0.264
O 0.839 0.216 0.212
O 0.250 0.729 0.818
O 0.208 0.164 0.182
O 0.874 0.804 0.864 |
Below is a description of a material. | The chemical formula is: Li4Ca3Si2N6.
The XRD pattern shows main peaks at: 14.8°(0.38), 18.2°(0.11), 23.4°(0.39), 30.9°(0.06), 31.6°(0.13), 35.0°(1.0), 39.1°(0.41), 43.2°(0.09), 43.9°(0.24), 48.1°(0.22), 49.5°(0.32), 56.8°(0.16), 57.9°(0.13), 58.7°(0.12), 60.1°(0.1), 68.5°(0.1), 69.4°(0.07), 74.0°(0.1), 74.4°(0.07), 75... | JVASP-56743 | 5.66 5.66 5.97
90 90 118
Li 0.036 0.684 0.125
Li 0.684 0.036 0.125
Li 0.964 0.316 0.875
Li 0.316 0.964 0.875
Ca 0.315 0.685 0.500
Ca 0.685 0.315 0.500
Ca 0.500 0.500 -0.000
Si 0.882 0.882 0.671
Si 0.118 0.118 0.329
N 0.364 0.064 0.208
N 0.805 0.805 0.367
N 0.195 0.195 0.633
N 0.636 0.936 0.792
N 0.936 0.636 0.792
N 0.0... |
Below is a description of a material. | The chemical formula is: Si.
The XRD pattern shows main peaks at: 10.2°(0.8), 17.9°(0.84), 20.4°(0.82), 23.3°(0.31), 25.1°(0.36), 29.8°(0.41), 30.1°(0.29), 31.3°(0.38), 35.5°(0.2), 36.6°(1.0), 37.5°(0.41), 45.6°(0.32), 47.7°(0.27), 48.2°(0.22), 48.7°(0.3), 50.4°(0.23), 50.8°(0.32), 51.4°(0.22), 52.0°(0.16), 56.6°(0.16)... | JVASP-25300 | 5.52 3.98 9.23
78 108 111
Si 0.825 0.085 0.088
Si 0.206 0.010 0.058
Si 0.010 0.568 0.244
Si 0.363 0.119 0.627
Si 0.068 0.852 0.801
Si 0.842 0.297 0.682
Si 0.136 0.561 0.512
Si 0.565 0.500 -0.005 |
Below is a description of a material. | The chemical formula is: BaNaTa.
The XRD pattern shows main peaks at: 19.6°(0.83), 22.7°(0.05), 32.3°(1.0), 38.1°(0.45), 46.3°(0.18), 50.8°(0.19), 57.6°(0.38), 61.5°(0.14), 67.6°(0.12), 71.1°(0.14), 76.9°(0.16), 80.3°(0.06), 89.2°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-66378 | 5.54 5.54 5.54
60 60 60
Ba 0.750 0.750 0.750
Na 0.000 0.000 0.000
Ta 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Pd4S.
The XRD pattern shows main peaks at: 31.7°(0.09), 34.6°(0.36), 36.2°(0.28), 38.2°(0.18), 38.8°(0.67), 40.3°(1.0), 42.1°(0.51), 47.6°(0.11), 50.9°(0.24), 51.7°(0.08), 58.5°(0.11), 63.0°(0.16), 67.1°(0.15), 71.6°(0.11), 73.9°(0.13), 75.1°(0.16), 77.1°(0.17), 79.5°(0.09), 84.8°(0.09), 85.4°(... | JVASP-87013 | 5.19 5.19 5.65
90 90 90
Pd 0.768 0.355 0.843
Pd 0.855 0.268 0.343
Pd 0.145 0.732 0.343
Pd 0.645 0.768 0.157
Pd 0.268 0.145 0.657
Pd 0.732 0.855 0.657
Pd 0.232 0.645 0.843
Pd 0.355 0.232 0.157
S 0.500 0.500 0.500
S 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Rb2Hg7.
The XRD pattern shows main peaks at: 13.6°(0.08), 14.3°(0.09), 19.7°(0.18), 27.3°(0.05), 28.4°(0.25), 30.9°(0.25), 31.9°(1.0), 38.4°(0.14), 40.1°(0.36), 41.5°(0.1), 46.0°(0.12), 50.9°(0.22), 57.8°(0.15), 61.4°(0.13), 64.5°(0.09), 67.7°(0.13), 72.4°(0.09), 79.6°(0.08).
Generate atomic st... | JVASP-14243 | 7.17 7.17 6.53
90 90 120
Rb 0.333 0.667 0.838
Rb 0.667 0.333 0.162
Hg 0.181 0.363 0.332
Hg 0.637 0.819 0.332
Hg 0.181 0.819 0.332
Hg 0.819 0.637 0.668
Hg 0.819 0.181 0.668
Hg 0.363 0.181 0.668
Hg 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: CoBiO3.
The XRD pattern shows main peaks at: 21.2°(0.23), 23.9°(0.26), 32.2°(1.0), 34.0°(0.45), 40.5°(0.27), 43.2°(0.11), 48.9°(0.25), 50.0°(0.15), 53.9°(0.09), 55.1°(0.07), 56.1°(0.22), 59.7°(0.36), 67.3°(0.14), 71.6°(0.08), 72.4°(0.14), 80.7°(0.08), 81.7°(0.08), 85.6°(0.07), 87.4°(0.08).
Gene... | JVASP-29444 | 3.73 3.73 4.18
90 90 90
Co 0.500 0.500 0.614
Bi 0.000 0.000 0.049
O 0.500 0.000 0.699
O 0.500 0.500 0.169
O 0.000 0.500 0.699 |
Below is a description of a material. | The chemical formula is: ZnGaNi2.
The XRD pattern shows main peaks at: 43.3°(1.0), 46.8°(0.36), 57.1°(0.1), 68.4°(0.12), 76.9°(0.17), 84.5°(0.25).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-192379 | 3.22 3.88 3.88
90 90 90
Ni -0.000 0.000 0.500
Ni -0.000 0.500 0.000
Zn 0.500 0.500 0.500
Ga 0.500 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: RbAlH4.
The XRD pattern shows main peaks at: 15.5°(0.26), 24.6°(0.18), 29.2°(1.0), 31.3°(0.19), 35.1°(0.29), 38.5°(0.13), 40.2°(0.12), 47.7°(0.22), 50.4°(0.11), 54.4°(0.16), 59.3°(0.24), 60.5°(0.15), 76.2°(0.06), 77.3°(0.12), 82.6°(0.05), 86.8°(0.07).
Generate atomic structure description with ... | JVASP-139233 | 3.62 3.62 5.72
90 90 90
Rb 0.000 0.000 0.000
Al 0.500 0.500 0.500
H 0.500 0.500 0.790
H 0.500 0.500 0.210
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: Ba4BePb.
The XRD pattern shows main peaks at: 15.3°(0.29), 17.7°(0.17), 25.1°(0.17), 29.6°(1.0), 30.9°(0.51), 35.9°(0.07), 39.2°(0.08), 40.3°(0.09), 44.3°(0.08), 47.1°(0.36), 51.6°(0.31), 54.2°(0.06), 60.6°(0.14), 61.4°(0.21), 72.5°(0.23), 76.0°(0.05), 83.6°(0.07).
Generate atomic structure des... | JVASP-64644 | 7.08 7.08 7.08
60 60 60
Ba 0.123 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.123 0.626
Ba 0.626 0.626 0.123
Be 0.250 0.250 0.250
Pb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: TlSn.
The XRD pattern shows main peaks at: 15.6°(0.11), 30.3°(0.07), 31.7°(1.0), 36.7°(0.66), 52.7°(0.25), 53.0°(0.23), 62.9°(0.35), 66.2°(0.11), 78.0°(0.07), 86.8°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-169767 | 3.46 3.46 6.03
73 106 120
Tl 0.249 0.751 0.250
Sn 0.751 0.249 0.750 |
Below is a description of a material. | The chemical formula is: ErCo2.
The XRD pattern shows main peaks at: 21.9°(0.19), 36.1°(0.73), 42.7°(1.0), 44.6°(0.14), 65.0°(0.28), 69.5°(0.32), 76.7°(0.24).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14765 | 4.97 4.97 4.97
60 60 60
Er 0.125 0.125 0.125
Er 0.875 0.875 0.875
Co 0.500 0.000 0.500
Co -0.000 0.500 0.500
Co 0.500 0.500 0.500
Co 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: MgH2.
The XRD pattern shows main peaks at: 32.2°(1.0), 37.4°(0.5), 53.9°(0.37), 64.2°(0.42), 67.4°(0.11), 88.6°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86200 | 4.81 4.81 4.81
90 90 90
Mg 0.750 0.713 0.000
Mg 0.250 0.713 0.500
Mg 0.750 0.213 0.500
Mg 0.250 0.213 1.000
H 0.596 0.058 0.154
H 0.096 0.367 0.346
H 0.596 0.558 0.346
H 0.904 0.867 0.654
H 0.096 0.867 0.154
H 0.404 0.558 0.846
H 0.404 0.058 0.654
H 0.904 0.367 0.846 |
Below is a description of a material. | The chemical formula is: SmTlO2.
The XRD pattern shows main peaks at: 27.7°(0.47), 30.1°(1.0), 34.3°(0.99), 47.7°(0.37), 50.8°(0.33), 56.0°(0.22), 57.3°(0.06), 58.8°(0.37), 60.2°(0.15), 62.7°(0.18), 72.2°(0.11), 75.4°(0.1), 79.0°(0.08), 80.0°(0.16), 84.7°(0.16).
Generate atomic structure description with lattice length... | JVASP-49974 | 3.60 6.76 3.60
105 60 105
Sm 0.500 0.500 0.500
Tl 0.000 0.000 0.000
O 0.226 0.678 0.226
O 0.774 0.322 0.774 |
Below is a description of a material. | The chemical formula is: TaTi2Os.
The XRD pattern shows main peaks at: 28.2°(0.45), 40.3°(1.0), 49.9°(0.12), 58.3°(0.16), 66.0°(0.16), 73.3°(0.35), 87.2°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-183461 | 4.47 4.47 4.47
60 60 60
Ta -0.000 0.000 0.000
Ti 0.750 0.750 0.750
Ti 0.250 0.250 0.250
Os 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: ZrAlAu2.
The XRD pattern shows main peaks at: 24.9°(0.18), 28.1°(0.33), 30.8°(0.13), 37.9°(1.0), 40.2°(0.45), 47.8°(0.15), 51.1°(0.07), 56.3°(0.1), 58.1°(0.15), 64.2°(0.06), 65.8°(0.07), 66.9°(0.13), 71.5°(0.34), 72.5°(0.08), 81.0°(0.08), 86.8°(0.05).
Generate atomic structure description with ... | JVASP-172467 | 3.17 3.17 7.15
90 90 90
Zr 0.500 0.500 0.750
Al 0.500 0.500 0.250
Au 0.000 -0.000 0.029
Au -0.000 0.000 0.471 |
Below is a description of a material. | The chemical formula is: LiFeGe2O6.
The XRD pattern shows main peaks at: 14.1°(0.17), 18.8°(0.22), 19.6°(0.28), 21.2°(0.26), 27.6°(0.27), 29.6°(1.0), 30.4°(0.54), 35.4°(0.44), 36.2°(0.11), 37.2°(0.3), 38.1°(0.12), 41.6°(0.19), 46.1°(0.14), 48.1°(0.18), 55.1°(0.1), 56.0°(0.26), 61.7°(0.11), 66.5°(0.12), 67.5°(0.09), 68.... | JVASP-122416 | 6.58 6.58 5.45
73 73 79
Li 0.281 0.719 0.750
Li 0.719 0.281 0.250
Fe 0.920 0.080 0.750
Fe 0.080 0.920 0.250
Ge 0.812 0.615 0.725
Ge 0.385 0.188 0.775
Ge 0.188 0.385 0.275
Ge 0.615 0.812 0.225
O 0.328 0.400 0.936
O 0.600 0.672 0.564
O 0.355 0.945 0.267
O 0.055 0.645 0.233
O 0.645 0.055 0.733
O 0.192 0.002 0.863
O 0.808 ... |
Below is a description of a material. | The chemical formula is: TbNd3.
The XRD pattern shows main peaks at: 28.2°(0.24), 30.5°(0.25), 32.2°(1.0), 42.0°(0.17), 50.0°(0.2), 55.2°(0.23), 59.7°(0.23), 60.7°(0.17), 77.7°(0.08), 84.8°(0.09), 88.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-110872 | 7.30 7.30 5.87
90 90 120
Tb 0.333 0.667 0.750
Tb 0.667 0.333 0.250
Nd 0.167 0.335 0.250
Nd 0.665 0.833 0.250
Nd 0.167 0.833 0.250
Nd 0.833 0.665 0.750
Nd 0.335 0.167 0.750
Nd 0.833 0.167 0.750 |
Below is a description of a material. | The chemical formula is: CrPb3.
The XRD pattern shows main peaks at: 18.5°(0.13), 26.3°(0.12), 32.4°(1.0), 37.6°(0.5), 42.2°(0.07), 46.5°(0.06), 54.2°(0.36), 64.6°(0.42), 67.8°(0.12), 80.2°(0.06), 89.2°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-126375 | 4.79 4.79 4.79
90 90 90
Cr 0.000 0.500 0.000
Pb 0.000 0.000 0.500
Pb 0.500 0.500 0.500
Pb 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Pr3N.
The XRD pattern shows main peaks at: 9.3°(0.05), 28.2°(0.32), 29.8°(1.0), 34.1°(0.74), 47.9°(0.29), 50.0°(0.27), 56.5°(0.15), 58.4°(0.26), 59.3°(0.14), 61.9°(0.13), 71.7°(0.09), 81.2°(0.11), 83.4°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-124032 | 3.65 3.65 9.51
90 90 120
Pr 0.000 0.000 0.500
Pr 0.333 0.667 0.150
Pr 0.667 0.333 0.850
N 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: HfRe2.
The XRD pattern shows main peaks at: 34.0°(0.26), 36.9°(0.68), 39.4°(0.1), 40.0°(1.0), 40.8°(0.83), 41.8°(0.22), 44.9°(0.21), 46.5°(0.11), 62.7°(0.26), 64.9°(0.26), 68.0°(0.33), 69.7°(0.11), 71.5°(0.3), 83.3°(0.13), 85.8°(0.11), 86.4°(0.17).
Generate atomic structure description with lat... | JVASP-20186 | 5.28 5.28 8.65
90 90 120
Hf 0.333 0.667 0.938
Hf 0.667 0.333 0.438
Hf 0.667 0.333 0.062
Hf 0.333 0.667 0.562
Re 0.000 0.000 0.000
Re 0.000 0.000 0.500
Re 0.828 0.172 0.750
Re 0.172 0.344 0.250
Re 0.656 0.828 0.250
Re 0.344 0.172 0.750
Re 0.828 0.656 0.750
Re 0.172 0.828 0.250 |
Below is a description of a material. | The chemical formula is: CrO2.
The XRD pattern shows main peaks at: 28.5°(1.0), 36.9°(0.55), 40.7°(0.09), 42.3°(0.14), 56.1°(0.57), 59.0°(0.15), 63.8°(0.08), 66.8°(0.08), 71.6°(0.2), 85.8°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-149192 | 2.92 4.43 4.43
90 90 90
Cr 0.000 0.000 0.000
Cr 0.500 0.500 0.500
O 0.000 0.697 0.303
O 0.000 0.303 0.697
O 0.500 0.197 0.197
O 0.500 0.803 0.803 |
Below is a description of a material. | The chemical formula is: NaTl2Hg.
The XRD pattern shows main peaks at: 13.7°(0.32), 16.7°(0.59), 27.5°(0.75), 30.7°(0.67), 31.3°(0.12), 33.7°(0.07), 34.3°(1.0), 38.0°(0.19), 41.7°(0.56), 44.5°(0.87), 46.8°(0.1), 56.9°(0.24), 63.6°(0.09), 64.4°(0.3), 71.0°(0.11), 72.3°(0.11), 79.0°(0.17).
Generate atomic structure descr... | JVASP-81008 | 12.95 7.25 7.25
23 26 26
Na 0.000 0.000 0.000
Tl 0.739 -0.000 0.000
Tl 0.261 0.000 -0.000
Hg 0.500 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: ScSi2Tc.
The XRD pattern shows main peaks at: 19.8°(0.33), 26.1°(0.16), 28.5°(0.49), 36.9°(1.0), 40.1°(0.1), 44.4°(0.71), 49.0°(0.17), 53.6°(0.05), 54.2°(0.11), 59.0°(0.21), 60.9°(0.16), 61.4°(0.1), 76.8°(0.15), 81.8°(0.06).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-80268 | 10.44 7.07 4.08
29 38 25
Sc 1.000 -0.000 -0.000
Si 0.671 0.105 0.000
Si 0.329 -0.105 -0.000
Tc 0.500 0.000 -0.000 |
Below is a description of a material. | The chemical formula is: Cr2S2BrCl.
The XRD pattern shows main peaks at: 11.5°(0.42), 22.0°(0.94), 30.0°(0.08), 31.8°(0.11), 33.9°(0.26), 34.7°(1.0), 37.9°(0.46), 39.7°(0.09), 47.5°(0.14), 48.1°(0.41), 52.4°(0.7), 57.5°(0.12), 62.3°(0.12), 63.8°(0.12), 66.4°(0.15), 73.3°(0.07), 75.8°(0.09), 85.6°(0.09), 87.0°(0.11), 87... | JVASP-110599 | 3.50 4.75 7.66
90 90 90
Cr 0.000 0.500 0.130
Cr 0.500 0.000 0.862
S 0.500 0.500 0.918
S 0.000 0.000 0.075
Br 0.500 0.500 0.364
Cl 0.000 0.000 0.651 |
Below is a description of a material. | The chemical formula is: Y3Si.
The XRD pattern shows main peaks at: 19.1°(0.11), 27.2°(0.11), 33.5°(1.0), 38.9°(0.46), 43.7°(0.06), 56.1°(0.32), 67.0°(0.35), 70.4°(0.1), 83.4°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-102582 | 4.63 4.63 4.63
90 90 90
Y 0.000 0.500 0.500
Y 0.500 0.000 0.500
Y 0.500 0.500 0.000
Si 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: TiAgF6.
The XRD pattern shows main peaks at: 21.3°(0.19), 22.8°(1.0), 24.0°(0.83), 24.2°(0.87), 31.1°(0.44), 32.0°(0.34), 32.8°(0.3), 34.9°(0.17), 38.6°(0.25), 40.9°(0.36), 42.3°(0.14), 43.3°(0.27), 49.6°(0.11), 51.1°(0.19), 51.8°(0.21), 53.4°(0.24), 53.8°(0.15), 55.9°(0.15), 60.8°(0.12), 62.7°... | JVASP-149903 | 5.67 5.03 5.08
61 61 65
Ti 0.500 0.500 0.500
Ag 0.000 0.000 0.000
F 0.271 0.259 0.896
F 0.729 0.741 0.104
F 0.263 0.875 0.585
F 0.737 0.125 0.415
F 0.285 0.545 0.293
F 0.715 0.455 0.707 |
Below is a description of a material. | The chemical formula is: Li4NbTe3O12.
The XRD pattern shows main peaks at: 19.4°(0.45), 20.4°(1.0), 31.4°(0.41), 32.0°(0.39), 33.8°(0.12), 34.3°(0.22), 36.2°(0.07), 39.3°(0.14), 40.2°(0.14), 49.5°(0.09), 50.3°(0.14), 51.1°(0.23), 54.2°(0.11), 55.1°(0.06), 58.6°(0.08), 59.6°(0.07), 60.8°(0.11), 61.8°(0.07), 62.8°(0.06),... | JVASP-50497 | 4.97 9.00 5.31
90 91 90
Li 0.000 0.317 0.000
Li 0.500 0.157 -0.000
Li -0.000 0.692 0.500
Li 0.500 0.814 0.500
Nb 0.000 0.898 0.000
Te 0.500 0.594 -0.000
Te -0.000 0.086 0.500
Te 0.500 0.400 0.500
O 0.781 0.058 0.822
O 0.293 0.580 0.678
O 0.201 0.901 0.679
O 0.224 0.234 0.689
O 0.776 0.234 0.311
O 0.282 0.437 0.152
O 0.... |
Below is a description of a material. | The chemical formula is: TaAgS3.
The XRD pattern shows main peaks at: 12.5°(0.39), 25.1°(0.47), 26.1°(1.0), 27.0°(0.13), 29.4°(0.42), 32.5°(0.41), 34.5°(0.63), 35.6°(0.09), 40.1°(0.14), 43.2°(0.28), 44.3°(0.32), 44.8°(0.41), 46.5°(0.15), 48.1°(0.29), 53.6°(0.15), 54.1°(0.22), 61.0°(0.2), 70.1°(0.11), 72.8°(0.2), 79.6°(... | JVASP-21088 | 3.39 7.29 7.80
90 90 103
Ta 0.263 0.526 0.750
Ta 0.737 0.474 0.250
Ag 0.000 0.000 0.500
Ag 0.000 0.000 0.000
S 0.673 0.346 0.930
S 0.327 0.654 0.070
S 0.327 0.654 0.430
S 0.673 0.346 0.570
S 0.897 0.794 0.750
S 0.103 0.206 0.250 |
Below is a description of a material. | The chemical formula is: Mg6GaMo.
The XRD pattern shows main peaks at: 16.5°(0.46), 18.0°(0.31), 24.5°(0.29), 30.4°(0.09), 33.3°(0.15), 34.8°(0.41), 35.6°(0.13), 36.6°(0.41), 38.1°(0.62), 39.5°(1.0), 40.3°(0.09), 49.6°(0.1), 50.3°(0.09), 51.4°(0.24), 60.5°(0.18), 66.9°(0.11), 67.8°(0.19), 72.8°(0.23), 75.4°(0.1), 76.4°... | JVASP-92908 | 6.13 5.87 4.92
90 90 118
Mg 0.657 0.327 0.250
Mg 0.657 0.829 0.250
Mg 0.333 0.177 0.750
Mg 0.333 0.656 0.750
Mg 0.855 0.177 0.750
Mg 0.851 0.675 0.750
Ga 0.161 0.831 0.250
Mo 0.153 0.326 0.250 |
Below is a description of a material. | The chemical formula is: YBi3.
The XRD pattern shows main peaks at: 20.6°(0.07), 31.5°(1.0), 32.0°(0.24), 38.6°(0.29), 51.0°(0.27), 55.7°(0.09), 56.7°(0.19), 65.4°(0.23), 80.0°(0.07), 83.6°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-101417 | 6.49 6.49 6.49
137 137 61
Y 0.000 0.000 0.000
Bi 0.750 0.250 0.500
Bi 0.250 0.750 0.500
Bi 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: HoErAl2.
The XRD pattern shows main peaks at: 24.9°(0.6), 35.6°(1.0), 43.9°(0.19), 51.2°(0.18), 57.8°(0.25), 63.9°(0.38), 75.3°(0.12), 80.8°(0.13), 86.2°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-39139 | 5.05 5.05 5.05
60 60 60
Ho 0.750 0.750 0.750
Er 0.250 0.250 0.250
Al 0.500 0.500 0.500
Al 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: MgC.
The XRD pattern shows main peaks at: 30.1°(0.11), 33.7°(0.63), 45.8°(1.0), 60.2°(0.23), 62.7°(0.07), 68.8°(0.08), 70.8°(0.06), 73.1°(0.12), 78.9°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-123909 | 3.07 3.07 2.96
90 90 120
Mg 0.333 0.667 0.250
C 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: TiV4CuO12.
The XRD pattern shows main peaks at: 13.7°(0.22), 18.7°(0.39), 20.0°(0.4), 23.7°(0.27), 25.8°(0.14), 28.6°(1.0), 30.2°(0.56), 32.8°(0.46), 35.5°(0.23), 38.7°(0.1), 45.8°(0.21), 46.5°(0.1), 51.5°(0.17), 52.5°(0.11), 53.1°(0.07), 55.4°(0.19), 63.9°(0.1), 65.8°(0.11), 67.1°(0.09), 72.6°... | JVASP-119733 | 6.69 6.69 5.81
75 75 83
Ti 0.083 0.917 0.000
V 0.802 0.615 0.502
V 0.609 0.789 0.018
V 0.385 0.198 0.498
V 0.211 0.391 0.982
Cu 0.904 0.096 0.500
O 0.183 0.030 0.637
O 0.372 0.334 0.192
O 0.363 0.907 0.029
O 0.360 0.378 0.688
O 0.666 0.628 0.808
O 0.798 0.964 0.924
O 0.622 0.640 0.312
O 0.093 0.637 0.971
O 0.929 0.385 ... |
Below is a description of a material. | The chemical formula is: LiMnTe2.
The XRD pattern shows main peaks at: 12.2°(0.06), 24.5°(0.59), 27.5°(1.0), 35.0°(0.29), 43.1°(0.4), 45.1°(0.47), 50.2°(0.29), 51.8°(0.18), 64.2°(0.17), 68.5°(0.1), 69.6°(0.16), 70.1°(0.08), 80.4°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-16805 | 4.20 4.20 7.23
90 90 119
Li 0.667 0.333 0.200
Mn 0.000 0.000 0.654
Te 0.000 0.000 0.004
Te 0.333 0.667 0.489 |
Below is a description of a material. | The chemical formula is: SrNdCrO4.
The XRD pattern shows main peaks at: 14.3°(0.13), 24.2°(0.28), 28.9°(0.13), 31.8°(1.0), 32.9°(0.66), 43.5°(0.16), 44.3°(0.33), 47.1°(0.34), 56.0°(0.13), 58.0°(0.37), 66.4°(0.12), 68.9°(0.11), 78.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-178264 | 3.86 3.86 6.75
73 73 90
Sr 0.357 0.357 0.286
Nd 0.639 0.639 0.722
Cr 0.995 0.995 0.010
O 0.008 0.508 0.983
O 0.508 0.008 0.983
O 0.162 0.162 0.675
O 0.830 0.830 0.340 |
Below is a description of a material. | The chemical formula is: Rb.
The XRD pattern shows main peaks at: 20.0°(1.0), 21.4°(0.46), 25.2°(0.6), 29.5°(0.83), 33.3°(0.27), 39.2°(0.19), 42.9°(0.43), 43.6°(0.06), 44.4°(0.26), 45.1°(0.25), 47.2°(0.2), 52.3°(0.16), 53.5°(0.07), 56.6°(0.06), 59.5°(0.1), 60.0°(0.11), 61.2°(0.09), 65.2°(0.15), 73.6°(0.12), 74.7°(0.05)... | JVASP-148599 | 8.93 8.93 8.93
150 150 42
Rb 0.000 0.000 0.000
Rb 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: NdNiSnH2.
The XRD pattern shows main peaks at: 25.7°(0.06), 31.5°(1.0), 41.1°(0.46), 42.4°(0.15), 52.7°(0.23), 60.5°(0.29), 69.0°(0.22), 75.0°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-173277 | 4.39 7.60 8.53
90 90 90
Nd 0.250 0.750 0.000
Nd 0.750 0.250 1.000
Nd 0.750 0.250 0.500
Nd 0.250 0.750 0.500
Ni 0.250 0.417 0.250
Ni 0.750 0.583 0.750
Ni 0.750 0.917 0.250
Ni 0.250 0.083 0.750
Sn 0.250 0.083 0.250
Sn 0.750 0.917 0.750
Sn 0.750 0.583 0.250
Sn 0.250 0.417 0.750
H 0.250 0.083 0.938
H 0.750 0.917 0.062
H 0.... |
Below is a description of a material. | The chemical formula is: VGaPt.
The XRD pattern shows main peaks at: 26.3°(0.43), 30.4°(0.64), 43.6°(1.0), 51.6°(0.22), 54.1°(0.17), 63.3°(0.17), 71.8°(0.21), 80.0°(0.35).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40801 | 4.16 4.16 4.16
60 60 59
V 0.250 0.250 0.250
Ga 0.000 0.000 0.000
Pt 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Re2MoSe4.
The XRD pattern shows main peaks at: 13.2°(1.0), 32.4°(0.18), 34.6°(0.11), 39.1°(0.21), 42.9°(0.13), 44.6°(0.33), 47.4°(0.06), 49.7°(0.15), 50.3°(0.06), 58.3°(0.07), 63.8°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-112649 | 6.73 6.72 6.73
93 93 93
Re 0.546 0.414 0.238
Re 0.764 0.455 0.588
Re 0.585 0.764 0.453
Re 0.453 0.587 0.764
Mo 0.235 0.543 0.413
Mo 0.413 0.236 0.548
Se 0.370 0.733 0.122
Se 0.123 0.369 0.738
Se 0.740 0.127 0.369
Se 0.631 0.269 0.878
Se 0.872 0.631 0.267
Se 0.268 0.873 0.628
Se 0.214 0.208 0.207
Se 0.788 0.790 0.787 |
Below is a description of a material. | The chemical formula is: LiYInCu.
The XRD pattern shows main peaks at: 23.1°(0.15), 26.8°(0.3), 38.2°(1.0), 45.2°(0.06), 47.3°(0.09), 55.2°(0.17), 62.4°(0.11), 69.1°(0.34), 81.8°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-191183 | 4.71 4.71 4.71
60 60 60
Y 0.000 -0.000 -0.000
Li 0.250 0.250 0.250
Cu 0.750 0.750 0.750
In 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Mg2Al3WS8.
The XRD pattern shows main peaks at: 15.0°(1.0), 17.2°(0.36), 24.7°(0.32), 28.8°(0.57), 34.9°(0.68), 38.1°(0.06), 39.0°(0.11), 39.4°(0.11), 45.9°(0.29), 49.8°(0.33), 50.6°(0.31), 62.9°(0.1), 73.7°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates ... | JVASP-137288 | 7.22 7.32 7.22
60 59 60
Mg 0.873 0.881 0.873
Mg 0.127 0.119 0.127
Al 0.500 0.500 0.500
Al 0.500 0.500 0.000
Al 0.000 0.500 0.500
W 0.500 1.000 0.500
S 0.741 0.733 0.741
S 0.259 0.267 0.715
S 0.262 0.715 0.262
S 0.715 0.267 0.259
S 0.738 0.285 0.738
S 0.285 0.733 0.741
S 0.259 0.267 0.259
S 0.741 0.733 0.285 |
Below is a description of a material. | The chemical formula is: TlAgBr3.
The XRD pattern shows main peaks at: 23.6°(0.84), 29.0°(0.7), 33.6°(1.0), 41.5°(0.38), 48.3°(0.67), 60.1°(0.23), 70.7°(0.1), 80.6°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-36880 | 5.33 5.33 5.33
89 90 90
Tl 0.021 0.994 0.996
Ag 0.482 0.501 0.498
Br 0.478 0.001 0.499
Br 0.981 0.502 0.499
Br 0.478 0.502 0.998 |
Below is a description of a material. | The chemical formula is: K2ZnSe2.
The XRD pattern shows main peaks at: 13.5°(0.55), 14.5°(1.0), 23.2°(0.45), 24.1°(0.25), 25.8°(0.14), 27.1°(0.29), 27.5°(0.4), 30.1°(0.55), 33.2°(0.34), 35.9°(0.38), 37.8°(0.56), 38.1°(0.66), 39.0°(0.85), 52.9°(0.16), 55.9°(0.07), 56.8°(0.16).
Generate atomic structure description with ... | JVASP-109800 | 8.10 8.10 8.10
132 129 71
K 0.817 0.644 0.173
K 0.183 0.356 0.827
K 0.470 0.144 0.327
K 0.530 0.856 0.673
Zn 0.000 0.750 0.750
Zn 0.000 0.250 0.250
Se 0.699 0.394 0.306
Se 0.301 0.606 0.694
Se 0.088 0.894 0.194
Se 0.912 0.106 0.806 |
Below is a description of a material. | The chemical formula is: NdGe.
The XRD pattern shows main peaks at: 27.1°(0.2), 30.7°(1.0), 31.4°(0.35), 32.3°(0.31), 38.5°(0.57), 39.2°(0.15), 40.5°(0.26), 44.3°(0.21), 51.1°(0.11), 52.7°(0.15), 55.3°(0.14), 55.8°(0.12), 57.6°(0.1), 61.5°(0.16), 62.1°(0.13), 67.6°(0.11), 71.2°(0.13), 72.3°(0.09), 73.1°(0.08), 79.4°(0.... | JVASP-18929 | 4.09 4.46 5.98
111 90 90
Nd 0.250 0.862 0.724
Nd 0.750 0.138 0.276
Ge 0.250 0.583 0.165
Ge 0.750 0.417 0.835 |
Below is a description of a material. | The chemical formula is: TlPbI3.
The XRD pattern shows main peaks at: 19.0°(0.51), 20.0°(0.14), 24.9°(0.1), 25.4°(0.35), 26.2°(0.59), 27.3°(0.7), 30.2°(1.0), 34.7°(0.15), 36.4°(0.35), 38.8°(0.61), 40.3°(0.11), 43.6°(0.14), 46.6°(0.24), 47.0°(0.12), 48.5°(0.06), 49.9°(0.16), 52.9°(0.12), 56.3°(0.29), 63.8°(0.14).
Genera... | JVASP-12778 | 4.64 7.86 11.90
90 90 107
Tl 0.248 0.495 0.750
Tl 0.752 0.505 0.250
Pb 0.000 0.000 0.000
Pb 0.000 0.000 0.500
I 0.080 0.160 0.250
I 0.920 0.840 0.750
I 0.644 0.289 0.558
I 0.356 0.711 0.442
I 0.644 0.289 0.942
I 0.356 0.711 0.058 |
Below is a description of a material. | The chemical formula is: Ga.
The XRD pattern shows main peaks at: 33.9°(0.47), 34.3°(1.0), 43.3°(0.54), 44.8°(0.21), 46.8°(0.27), 53.5°(0.13), 54.3°(0.17), 64.9°(0.14), 66.9°(0.07), 72.3°(0.1), 73.0°(0.15), 73.8°(0.13), 75.9°(0.09), 77.4°(0.17), 84.2°(0.07), 89.2°(0.06).
Generate atomic structure description with latti... | JVASP-25097 | 2.80 3.42 4.28
90 109 90
Ga 0.867 0.250 0.734
Ga 0.133 0.750 0.266 |
Below is a description of a material. | The chemical formula is: La2P.
The XRD pattern shows main peaks at: 13.1°(0.08), 23.1°(1.0), 23.9°(0.31), 26.4°(0.29), 30.4°(0.89), 33.4°(0.26), 35.3°(0.25), 38.5°(0.91), 40.0°(0.13), 46.8°(0.29), 47.2°(0.14), 52.9°(0.25), 57.2°(0.29), 58.6°(0.16), 60.0°(0.12), 63.3°(0.08), 68.3°(0.12), 73.7°(0.11), 81.3°(0.1), 81.9°(0... | JVASP-139297 | 3.88 3.85 7.03
90 73 90
La 0.116 0.000 -0.164
La -0.182 0.000 0.431
P 0.467 0.000 0.133 |
Below is a description of a material. | The chemical formula is: Li2VCrO4.
The XRD pattern shows main peaks at: 18.5°(1.0), 35.7°(0.17), 36.4°(0.13), 37.4°(0.09), 43.3°(0.31), 44.1°(0.28), 47.7°(0.09), 57.5°(0.06), 62.6°(0.08), 63.3°(0.21), 79.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-45935 | 5.02 5.10 5.93
106 90 99
Li -0.000 0.000 -0.000
Li 0.497 0.005 0.757
Li 0.000 -0.000 0.500
Li 0.503 0.995 0.243
V 0.747 0.500 0.617
V 0.253 0.500 0.383
Cr 0.249 0.500 0.879
Cr 0.751 0.500 0.121
O 0.876 0.274 0.819
O 0.621 0.726 0.931
O 0.373 0.267 0.575
O 0.124 0.731 0.689
O 0.876 0.269 0.311
O 0.627 0.733 0.425
O 0.37... |
Below is a description of a material. | The chemical formula is: CeMgGa.
The XRD pattern shows main peaks at: 13.9°(0.12), 19.8°(0.22), 24.1°(0.24), 27.9°(0.28), 31.4°(0.89), 34.5°(1.0), 37.3°(0.24), 40.1°(0.27), 42.5°(0.17), 49.6°(0.13), 51.6°(0.22), 55.8°(0.3), 59.9°(0.12), 67.3°(0.21), 69.3°(0.14), 77.7°(0.1).
Generate atomic structure description with la... | JVASP-158642 | 7.37 7.37 4.49
90 90 119
Ce 0.421 0.000 0.000
Ce 0.000 0.421 0.000
Ce 0.579 0.579 0.000
Mg 0.757 0.000 0.500
Mg 0.243 0.243 0.500
Mg 0.000 0.757 0.500
Ga 0.000 0.000 0.000
Ga 0.667 0.333 0.500
Ga 0.333 0.667 0.500 |
Below is a description of a material. | The chemical formula is: AlTeO3.
The XRD pattern shows main peaks at: 23.6°(0.41), 33.6°(1.0), 41.4°(0.43), 48.2°(0.39), 54.3°(0.18), 60.0°(0.38), 70.6°(0.22), 75.6°(0.09), 80.5°(0.16), 85.3°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-139452 | 3.77 3.77 3.77
90 90 90
Al 0.500 0.500 0.500
Te 0.000 0.000 0.000
O 0.500 0.500 0.000
O 0.000 0.500 0.500
O 0.500 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Mn2AlCr.
The XRD pattern shows main peaks at: 27.0°(0.06), 44.8°(1.0), 65.3°(0.14), 82.7°(0.27).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41229 | 4.04 4.04 4.04
60 60 60
Mn 0.000 0.000 0.000
Mn 0.500 0.500 0.500
Al 0.250 0.250 0.250
Cr 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: NaTiS2.
The XRD pattern shows main peaks at: 13.0°(0.49), 30.6°(0.41), 36.8°(1.0), 42.9°(0.32), 46.4°(0.07), 51.9°(0.39), 54.0°(0.21), 65.3°(0.16), 69.6°(0.06), 78.1°(0.16), 88.0°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-49951 | 7.10 7.10 7.10
28 28 28
Na 0.834 0.834 0.834
Ti 0.002 0.002 0.002
S 0.406 0.406 0.406
S 0.598 0.598 0.598 |
Below is a description of a material. | The chemical formula is: TiAl5Fe.
The XRD pattern shows main peaks at: 22.0°(0.4), 25.9°(0.12), 34.2°(0.1), 35.2°(0.23), 41.2°(0.06), 41.9°(1.0), 44.8°(0.55), 50.4°(0.08), 52.6°(0.07), 55.9°(0.06), 58.2°(0.1), 62.5°(0.07), 65.2°(0.17), 74.3°(0.09), 80.6°(0.27).
Generate atomic structure description with lattice lengths... | JVASP-189349 | 4.05 4.05 6.58
90 90 90
Al 0.500 -0.000 0.699
Al -0.000 0.500 0.699
Al 0.500 0.500 0.000
Al 0.000 0.500 0.301
Al 0.500 0.000 0.301
Fe -0.000 -0.000 0.500
Ti -0.000 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: AlCO.
The XRD pattern shows main peaks at: 28.1°(0.21), 30.5°(1.0), 41.9°(0.18), 49.6°(0.56), 59.4°(0.66), 63.4°(0.08), 66.9°(0.05), 84.6°(0.2), 87.8°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-134839 | 3.67 3.67 2.93
90 90 120
Al 0.000 0.000 0.000
C 0.333 0.667 0.000
O 0.667 0.333 0.000 |
Below is a description of a material. | The chemical formula is: SiO2.
The XRD pattern shows main peaks at: 27.9°(0.74), 34.4°(1.0), 40.7°(0.09), 45.7°(0.32), 46.6°(0.64), 49.3°(0.17), 59.0°(0.2), 60.9°(0.36), 61.6°(0.59), 68.7°(0.17), 72.9°(0.29), 73.5°(0.16), 74.8°(0.26), 82.9°(0.06), 84.9°(0.06).
Generate atomic structure description with lattice lengths,... | JVASP-58267 | 4.11 4.53 5.08
90 90 90
Si 0.500 0.750 0.653
Si 0.000 0.250 0.847
Si 0.500 0.250 0.347
Si 0.000 0.750 0.153
O 0.269 0.580 0.382
O 0.769 0.420 0.118
O 0.231 0.080 0.118
O 0.731 0.920 0.382
O 0.269 0.080 0.618
O 0.769 0.920 0.882
O 0.231 0.580 0.882
O 0.731 0.420 0.618 |
Below is a description of a material. | The chemical formula is: V3Cd.
The XRD pattern shows main peaks at: 22.7°(0.21), 32.3°(0.17), 39.9°(1.0), 46.4°(0.47), 52.2°(0.09), 57.6°(0.06), 67.6°(0.28), 81.5°(0.35), 86.0°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-16482 | 3.92 3.92 3.92
90 90 90
V 0.000 0.500 0.500
V 0.500 0.000 0.500
V 0.500 0.500 0.000
Cd 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Fe2N.
The XRD pattern shows main peaks at: 38.1°(0.15), 41.7°(0.23), 43.6°(1.0), 57.7°(0.2), 68.7°(0.14), 77.4°(0.16), 83.7°(0.11), 85.2°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-59727 | 4.33 4.74 5.45
90 90 90
Fe 0.251 0.085 0.876
Fe 0.751 0.915 0.624
Fe 0.249 0.585 0.624
Fe 0.749 0.415 0.876
Fe 0.251 0.585 0.124
Fe 0.751 0.415 0.376
Fe 0.249 0.085 0.376
Fe 0.749 0.915 0.124
N 0.500 0.750 0.864
N 0.000 0.250 0.636
N 0.500 0.250 0.136
N 0.000 0.750 0.364 |
Below is a description of a material. | The chemical formula is: NeO7.
The XRD pattern shows main peaks at: 17.9°(0.6), 19.2°(0.51), 21.4°(0.91), 24.0°(0.22), 24.7°(1.0), 31.1°(0.6), 32.7°(0.12), 35.2°(0.59), 36.2°(0.17), 36.6°(0.21), 37.8°(0.79), 38.1°(0.84), 39.0°(0.66), 40.9°(0.15), 43.7°(0.12), 44.2°(0.27), 48.2°(0.12), 52.8°(0.22), 55.6°(0.16), 55.9°(0.... | JVASP-124586 | 4.49 5.25 4.95
76 71 73
Ne 0.626 0.422 0.745
O 0.238 0.115 0.740
O 0.198 0.700 0.226
O 0.901 0.757 0.304
O 0.878 0.180 0.226
O 0.144 0.838 0.776
O 0.170 0.138 0.096
O 0.845 0.851 0.886 |
Below is a description of a material. | The chemical formula is: Ba4FeCu.
The XRD pattern shows main peaks at: 15.0°(0.36), 24.7°(0.1), 29.0°(1.0), 30.3°(0.6), 35.2°(0.19), 38.5°(0.11), 46.2°(0.35), 50.6°(0.37), 53.1°(0.09), 59.4°(0.13), 60.2°(0.27), 65.3°(0.05), 71.0°(0.22), 74.4°(0.06), 81.8°(0.06), 82.4°(0.06).
Generate atomic structure description with l... | JVASP-64304 | 7.21 7.21 7.21
60 60 60
Ba 0.123 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.123 0.626
Ba 0.626 0.626 0.123
Fe 0.000 0.000 0.000
Cu 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: LaH3O3.
The XRD pattern shows main peaks at: 15.7°(0.89), 27.3°(0.66), 28.1°(1.0), 31.6°(0.16), 39.6°(0.72), 42.3°(0.11), 47.3°(0.11), 48.3°(0.25), 48.8°(0.57), 55.5°(0.2), 56.3°(0.1), 64.1°(0.11), 69.9°(0.15), 77.7°(0.11).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-164633 | 6.53 6.53 3.84
90 90 120
La 0.332 0.671 0.250
La 0.666 0.337 0.750
H 0.866 0.732 0.250
H 0.860 0.137 0.250
H 0.271 0.143 0.250
H 0.132 0.276 0.750
H 0.138 0.871 0.750
H 0.727 0.865 0.750
O 0.917 0.615 0.250
O 0.692 0.086 0.250
O 0.388 0.311 0.250
O 0.081 0.393 0.750
O 0.306 0.922 0.750
O 0.610 0.697 0.750 |
Below is a description of a material. | The chemical formula is: Mg2Ni.
The XRD pattern shows main peaks at: 19.8°(0.16), 20.3°(0.51), 20.9°(0.29), 24.0°(0.16), 37.3°(0.34), 39.7°(0.33), 40.1°(0.5), 45.4°(1.0), 63.7°(0.07), 65.4°(0.15), 72.9°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-20405 | 5.19 5.19 13.14
90 90 120
Mg 0.500 0.500 0.717
Mg 0.836 0.164 0.833
Mg 0.164 0.328 0.500
Mg 0.672 0.836 0.167
Mg 0.836 0.672 0.500
Mg 0.164 0.836 0.833
Mg 0.328 0.164 0.167
Mg 0.500 0.000 0.616
Mg 0.500 0.500 0.949
Mg 0.000 0.500 0.051
Mg 0.500 0.000 0.384
Mg 0.000 0.500 0.283
Ni 0.500 0.500 0.333
Ni 0.000 0.000 0.667
... |
Below is a description of a material. | The chemical formula is: AgSbTe2.
The XRD pattern shows main peaks at: 28.9°(1.0), 41.3°(0.71), 51.2°(0.26), 59.9°(0.12), 67.8°(0.15), 75.4°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-153856 | 8.74 8.74 8.74
60 60 60
Ag 0.000 0.000 0.000
Ag 0.500 0.500 0.000
Ag 0.500 -0.000 0.500
Ag 0.500 -0.000 0.000
Sb 0.500 0.500 0.500
Sb -0.000 0.000 0.500
Sb -0.000 0.500 0.000
Sb -0.000 0.500 0.500
Te 0.254 0.754 0.238
Te 0.746 0.246 0.762
Te 0.746 0.246 0.246
Te 0.254 0.754 0.754
Te 0.746 0.762 0.246
Te 0.254 0.238 0.7... |
Below is a description of a material. | The chemical formula is: Li2CdPd.
The XRD pattern shows main peaks at: 28.6°(1.0), 41.0°(0.92), 50.7°(0.27), 59.3°(0.16), 67.2°(0.35), 74.6°(0.32), 88.8°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41660 | 4.41 4.41 4.41
60 60 60
Li 0.500 0.500 0.500
Li 0.000 0.000 0.000
Cd 0.250 0.250 0.250
Pd 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: AsRhW2.
The XRD pattern shows main peaks at: 24.4°(0.13), 40.4°(1.0), 47.7°(0.06), 58.4°(0.16), 73.4°(0.34), 87.3°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-75684 | 4.47 4.47 4.47
60 60 60
As 0.500 0.500 0.500
Rh 0.750 0.750 0.750
W 0.000 0.000 0.000
W 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: NdPPd.
The XRD pattern shows main peaks at: 24.2°(0.13), 26.8°(0.18), 33.4°(1.0), 42.7°(0.43), 46.1°(0.12), 55.2°(0.25), 64.6°(0.27), 72.2°(0.22), 78.1°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15234 | 4.24 4.24 7.88
90 90 120
Nd 0.000 0.000 0.500
Nd 0.000 0.000 0.000
P 0.667 0.333 0.750
P 0.333 0.667 0.250
Pd 0.333 0.667 0.750
Pd 0.667 0.333 0.250 |
Below is a description of a material. | The chemical formula is: TbVO3.
The XRD pattern shows main peaks at: 23.1°(0.25), 25.9°(0.27), 31.7°(0.19), 33.0°(1.0), 33.9°(0.41), 39.7°(0.08), 41.6°(0.14), 42.6°(0.1), 47.1°(0.18), 47.7°(0.15), 48.2°(0.1), 48.7°(0.17), 53.0°(0.23), 58.4°(0.08), 60.2°(0.27), 64.0°(0.12), 69.3°(0.09), 74.9°(0.06), 77.7°(0.06), 83.7°(0... | JVASP-57301 | 5.28 5.65 7.62
90 90 90
Tb 0.519 0.570 0.250
Tb 0.981 0.070 0.250
Tb 0.481 0.430 0.750
Tb 0.019 0.930 0.750
V 0.000 0.500 0.500
V 0.500 0.000 0.000
V 0.000 0.500 0.000
V 0.500 0.000 0.500
O 0.609 0.037 0.750
O 0.808 0.803 0.445
O 0.391 0.963 0.250
O 0.192 0.197 0.555
O 0.891 0.537 0.750
O 0.308 0.697 0.945
O 0.192 0.19... |
Below is a description of a material. | The chemical formula is: Ho3GaS6.
The XRD pattern shows main peaks at: 17.5°(0.21), 19.3°(0.14), 25.6°(1.0), 26.0°(0.7), 27.7°(0.1), 29.8°(0.12), 34.9°(0.09), 35.4°(0.22), 38.4°(0.4), 39.1°(0.29), 41.1°(0.09), 42.8°(0.39), 44.4°(0.08), 47.8°(0.08), 49.7°(0.22), 50.2°(0.16), 50.8°(0.09), 51.7°(0.18), 60.6°(0.09), 82.8°(... | JVASP-144459 | 8.47 8.47 6.43
90 90 102
Ho 0.283 0.086 0.227
Ho 0.914 0.717 0.227
Ho 0.717 0.914 0.727
Ho 0.086 0.283 0.727
Ho 0.403 0.597 0.135
Ho 0.597 0.403 0.635
Ga 0.202 0.798 0.761
Ga 0.798 0.202 0.261
S 0.781 0.219 0.908
S 0.219 0.781 0.408
S 0.695 0.631 0.930
S 0.369 0.305 0.930
S 0.305 0.369 0.430
S 0.899 0.435 0.444
S 0.101... |
Below is a description of a material. | The chemical formula is: Al2VCo.
The XRD pattern shows main peaks at: 30.1°(0.19), 43.0°(1.0), 62.5°(0.17), 78.9°(0.33).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-181511 | 4.20 4.20 4.20
60 60 60
Al 0.750 0.750 0.750
Al 0.250 0.250 0.250
V -0.000 -0.000 0.000
Co 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: U2Si3Ni.
The XRD pattern shows main peaks at: 22.8°(0.18), 25.7°(0.46), 34.6°(1.0), 45.1°(0.13), 45.4°(0.24), 46.6°(0.12), 51.4°(0.09), 52.7°(0.07), 54.0°(0.15), 58.1°(0.19), 67.1°(0.16), 72.9°(0.05), 76.4°(0.08), 76.8°(0.09), 78.6°(0.12).
Generate atomic structure description with lattice leng... | JVASP-110531 | 3.90 4.02 6.90
90 90 90
U 0.000 0.500 0.001
U 0.000 0.000 0.501
Si 0.500 0.000 0.835
Si 0.500 0.000 0.175
Si 0.500 0.500 0.658
Ni 0.500 0.500 0.330 |
Below is a description of a material. | The chemical formula is: Mg3Os.
The XRD pattern shows main peaks at: 17.4°(0.48), 25.9°(1.0), 30.5°(0.45), 35.3°(0.23), 38.6°(0.22), 40.4°(0.92), 42.7°(0.11), 50.0°(0.25), 51.4°(0.36), 53.3°(0.13), 54.1°(0.1), 62.5°(0.1), 63.4°(0.16), 68.5°(0.09), 71.1°(0.17), 76.7°(0.17), 77.9°(0.13).
Generate atomic structure descrip... | JVASP-99472 | 5.87 5.87 4.66
90 90 120
Mg 0.176 0.351 0.250
Mg 0.176 0.824 0.250
Mg 0.649 0.824 0.250
Mg 0.351 0.176 0.750
Mg 0.824 0.176 0.750
Mg 0.824 0.649 0.750
Os 0.667 0.333 0.250
Os 0.333 0.667 0.750 |
Below is a description of a material. | The chemical formula is: Ba4GeRu.
The XRD pattern shows main peaks at: 16.0°(0.18), 26.3°(0.14), 31.0°(1.0), 32.4°(0.53), 37.6°(0.12), 41.1°(0.06), 46.5°(0.07), 49.5°(0.35), 54.2°(0.31), 63.8°(0.12), 64.6°(0.22), 76.5°(0.21), 80.3°(0.05), 88.5°(0.07).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-66569 | 6.77 6.77 6.77
60 60 60
Ba 0.125 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.125 0.625
Ba 0.625 0.625 0.125
Ge 0.250 0.250 0.250
Ru 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Nb3B2Ru5.
The XRD pattern shows main peaks at: 29.6°(0.08), 34.1°(0.15), 36.6°(0.53), 38.0°(0.1), 39.2°(0.62), 40.3°(0.35), 42.6°(1.0), 45.8°(0.28), 48.9°(0.06), 56.6°(0.06), 61.6°(0.14), 65.2°(0.08), 70.9°(0.15), 75.4°(0.17), 77.8°(0.12).
Generate atomic structure description with lattice leng... | JVASP-117139 | 9.48 9.48 3.01
90 90 90
Nb 0.823 0.677 0.000
Nb 0.177 0.323 0.000
Nb 0.323 0.823 0.000
Nb 0.677 0.177 0.000
Nb 0.500 0.500 0.000
Nb 0.000 0.000 0.000
B 0.121 0.621 0.000
B 0.879 0.379 0.000
B 0.621 0.879 0.000
B 0.379 0.121 0.000
Ru 0.500 0.000 0.500
Ru 0.571 0.719 0.500
Ru 0.429 0.281 0.500
Ru 0.071 0.781 0.500
Ru 0.9... |
Below is a description of a material. | The chemical formula is: Be2TlMo.
The XRD pattern shows main peaks at: 24.1°(0.9), 25.6°(0.37), 32.1°(0.85), 40.6°(1.0), 43.3°(0.1), 46.1°(0.37), 49.3°(0.15), 52.7°(0.4), 53.5°(0.11), 60.1°(0.3), 65.1°(0.07), 67.2°(0.13), 69.8°(0.22), 72.5°(0.17), 76.5°(0.13), 81.5°(0.28), 86.4°(0.13), 87.8°(0.12).
Generate atomic stru... | JVASP-70731 | 4.63 4.63 4.63
129 129 74
Be 0.000 0.000 0.000
Be 0.500 0.500 0.000
Tl 0.750 0.250 0.500
Mo 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: SeBr.
The XRD pattern shows main peaks at: 19.4°(0.14), 22.1°(0.25), 23.6°(0.12), 25.3°(0.28), 27.2°(0.08), 29.7°(1.0), 31.9°(0.13), 33.2°(0.05), 35.0°(0.13), 36.4°(0.06), 38.7°(0.05), 40.3°(0.07), 44.8°(0.14), 46.4°(0.31), 49.1°(0.08), 53.6°(0.05), 56.1°(0.05), 57.5°(0.06), 86.9°(0.05).
Genera... | JVASP-95416 | 4.86 7.43 14.09
90 90 94
Se 0.101 0.381 0.136
Se 0.399 0.619 0.636
Se 0.899 0.619 0.864
Se 0.601 0.381 0.364
Se 0.828 0.206 0.038
Se 0.672 0.794 0.538
Se 0.172 0.794 0.962
Se 0.328 0.206 0.462
Br 0.864 0.664 0.146
Br 0.636 0.336 0.646
Br 0.136 0.336 0.854
Br 0.364 0.664 0.354
Br 0.493 0.043 0.147
Br 0.007 0.957 0.647
B... |
Below is a description of a material. | The chemical formula is: LiInSe2.
The XRD pattern shows main peaks at: 16.1°(0.4), 16.6°(0.47), 20.6°(0.14), 24.4°(1.0), 25.9°(0.65), 26.7°(0.16), 27.7°(0.72), 30.6°(0.24), 34.4°(0.12), 35.9°(0.38), 37.5°(0.14), 40.9°(0.13), 43.0°(0.72), 46.8°(0.9), 50.0°(0.1), 50.9°(0.45), 65.4°(0.24), 73.5°(0.22), 81.6°(0.19), 89.1°(... | JVASP-12300 | 6.88 7.27 8.44
90 90 90
Li 0.999 0.587 0.876
Li 0.499 0.413 0.124
Li 0.499 0.913 0.376
Li 0.999 0.087 0.624
In 0.998 0.581 0.375
In 0.498 0.419 0.625
In 0.498 0.919 0.875
In 0.998 0.081 0.125
Se 0.616 0.083 0.133
Se 0.116 0.917 0.867
Se 0.116 0.417 0.633
Se 0.616 0.583 0.367
Se 0.130 0.419 0.119
Se 0.630 0.581 0.881
Se... |
Below is a description of a material. | The chemical formula is: Nb6BiTe8.
The XRD pattern shows main peaks at: 26.3°(0.18), 28.5°(0.64), 29.6°(0.29), 31.1°(0.75), 34.4°(0.73), 35.3°(1.0), 37.9°(0.15), 41.5°(0.35), 42.7°(0.24), 44.2°(0.28), 49.2°(0.21), 50.1°(0.15), 55.0°(0.2), 62.2°(0.14), 72.3°(0.14), 75.6°(0.05).
Generate atomic structure description with... | JVASP-146047 | 10.84 10.84 3.64
90 90 120
Nb 0.614 0.513 0.250
Nb 0.899 0.386 0.250
Nb 0.487 0.101 0.250
Nb 0.386 0.487 0.750
Nb 0.101 0.614 0.750
Nb 0.513 0.899 0.750
Bi 0.000 0.000 0.500
Te 0.935 0.666 0.251
Te 0.731 0.065 0.251
Te 0.334 0.269 0.251
Te 0.065 0.334 0.749
Te 0.269 0.935 0.749
Te 0.666 0.731 0.749
Te 0.333 0.667 0.250... |
Below is a description of a material. | The chemical formula is: K3ScBr6.
The XRD pattern shows main peaks at: 13.5°(0.05), 15.7°(0.34), 27.3°(1.0), 31.6°(0.94), 35.5°(0.15), 45.3°(0.63), 53.7°(0.38), 56.3°(0.2), 66.0°(0.09), 75.0°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-108842 | 8.01 8.01 8.01
60 60 60
K 0.750 0.750 0.750
K 0.250 0.250 0.250
K 0.500 0.500 0.500
Sc 0.000 0.000 0.000
Br 0.767 0.233 0.233
Br 0.233 0.233 0.767
Br 0.233 0.767 0.767
Br 0.233 0.767 0.233
Br 0.767 0.233 0.767
Br 0.767 0.767 0.233 |
Below is a description of a material. | The chemical formula is: Nb2CS2.
The XRD pattern shows main peaks at: 10.2°(0.97), 20.4°(0.07), 31.3°(0.27), 33.0°(0.23), 37.6°(1.0), 41.5°(0.1), 44.5°(0.18), 52.9°(0.2), 55.7°(0.23), 56.7°(0.07), 62.5°(0.09), 69.1°(0.15), 71.8°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-4495 | 3.30 3.30 8.69
90 90 120
Nb 0.667 0.333 0.138
Nb 0.333 0.667 0.862
C 0.000 0.000 0.000
S 0.667 0.333 0.673
S 0.333 0.667 0.327 |
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