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: KNdPdO3.
The XRD pattern shows main peaks at: 12.4°(0.75), 13.7°(0.14), 25.8°(0.15), 30.7°(0.73), 31.6°(0.44), 32.3°(0.39), 33.1°(1.0), 35.3°(0.1), 42.1°(0.25), 43.3°(0.12), 45.8°(0.24), 49.3°(0.15), 54.1°(0.16), 55.0°(0.17), 56.7°(0.16), 57.2°(0.15), 58.8°(0.13), 59.6°(0.12), 64.0°(0.12), 69.5... | JVASP-57457 | 3.96 6.95 7.40
104 90 106
K 0.644 0.288 0.565
K 0.356 0.712 0.435
Nd 0.350 0.701 0.920
Nd 0.650 0.299 0.080
Pd 0.994 0.987 0.231
Pd 0.006 0.013 0.769
O 0.848 0.695 0.717
O 0.494 0.987 0.194
O 0.168 0.337 0.864
O 0.152 0.305 0.283
O 0.832 0.663 0.136
O 0.506 0.013 0.806 |
Below is a description of a material. | The chemical formula is: NiO.
The XRD pattern shows main peaks at: 37.4°(0.85), 43.4°(1.0), 63.1°(0.62), 75.7°(0.31), 79.7°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-92390 | 4.17 4.17 4.17
90 90 89
Ni 0.500 0.000 0.500
Ni -0.000 0.500 0.500
Ni 0.000 0.000 0.000
Ni 0.500 0.500 0.000
O -0.000 0.500 0.000
O 0.500 -0.000 0.000
O 0.500 0.500 0.500
O -0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Nd3Y.
The XRD pattern shows main peaks at: 7.5°(0.05), 28.3°(0.14), 29.4°(0.33), 30.5°(0.35), 32.3°(1.0), 36.6°(0.19), 42.1°(0.1), 48.4°(0.09), 50.2°(0.23), 59.8°(0.29), 60.9°(0.18), 82.7°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-176433 | 3.64 3.64 11.73
90 90 60
Nd 0.667 0.667 0.250
Nd 0.000 1.000 0.504
Nd 0.000 1.000 0.996
Y 0.333 0.333 0.750 |
Below is a description of a material. | The chemical formula is: MnGaPt.
The XRD pattern shows main peaks at: 23.6°(0.24), 28.8°(0.54), 32.8°(0.27), 40.8°(0.73), 41.5°(1.0), 51.3°(0.12), 53.9°(0.41), 56.1°(0.09), 59.6°(0.23), 68.7°(0.07), 75.3°(0.22), 75.7°(0.15), 83.6°(0.26), 85.0°(0.12).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-86216 | 4.35 4.35 5.46
90 90 120
Mn 0.000 0.000 0.000
Mn 0.000 0.000 0.500
Ga 0.333 0.667 0.750
Ga 0.667 0.333 0.250
Pt 0.667 0.333 0.750
Pt 0.333 0.667 0.250 |
Below is a description of a material. | The chemical formula is: CaZn2Pt2.
The XRD pattern shows main peaks at: 23.4°(1.0), 30.4°(0.06), 31.5°(0.3), 31.9°(0.42), 35.1°(0.35), 44.3°(0.58), 44.7°(0.45), 45.1°(0.46), 51.4°(0.24), 55.4°(0.05), 56.3°(0.16), 63.3°(0.06), 65.4°(0.29), 65.7°(0.15), 66.7°(0.07), 74.7°(0.06), 76.7°(0.13), 81.1°(0.12), 82.7°(0.2), 88.0... | JVASP-155696 | 6.53 6.53 6.53
144 144 51
Ca 0.000 0.000 0.000
Zn 0.750 0.250 0.500
Zn 0.250 0.750 0.500
Pt 0.389 0.389 -0.000
Pt 0.611 0.611 -0.000 |
Below is a description of a material. | The chemical formula is: Ba2MnNbO6.
The XRD pattern shows main peaks at: 31.0°(1.0), 38.2°(0.11), 44.4°(0.32), 55.1°(0.37), 64.6°(0.2), 73.4°(0.16), 81.8°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-106849 | 5.77 5.77 5.77
60 60 60
Ba 0.250 0.250 0.250
Ba 0.750 0.750 0.750
Mn 0.500 0.500 0.500
Nb 0.000 0.000 0.000
O 0.751 0.249 0.249
O 0.249 0.751 0.751
O 0.249 0.249 0.751
O 0.751 0.751 0.249
O 0.249 0.751 0.249
O 0.751 0.249 0.751 |
Below is a description of a material. | The chemical formula is: Sr3V2O8.
The XRD pattern shows main peaks at: 28.7°(0.96), 31.7°(1.0), 40.2°(0.06), 41.0°(0.08), 43.3°(0.43), 48.8°(0.3), 54.6°(0.33), 56.5°(0.18), 59.4°(0.12), 66.2°(0.17), 68.9°(0.2), 73.7°(0.08), 78.8°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-154094 | 5.65 5.65 7.48
67 67 59
Sr 0.003 -0.001 -0.000
Sr 0.798 0.800 0.604
Sr 0.201 0.202 0.396
V 0.593 0.595 0.219
V 0.406 0.407 0.781
O 0.675 0.681 0.966
O 0.318 0.325 0.034
O 0.692 0.234 0.304
O 0.771 0.692 0.304
O 0.233 0.771 0.305
O 0.230 0.309 0.695
O 0.309 0.768 0.695
O 0.767 0.229 0.697 |
Below is a description of a material. | The chemical formula is: Li2VSiO4.
The XRD pattern shows main peaks at: 21.0°(0.78), 23.9°(0.97), 28.4°(0.34), 30.8°(0.26), 32.7°(1.0), 34.1°(0.33), 36.5°(0.2), 38.1°(0.22), 38.6°(0.73), 44.3°(0.15), 50.2°(0.08), 50.7°(0.09), 51.5°(0.24), 52.5°(0.13), 53.4°(0.08), 56.0°(0.42), 59.5°(0.2), 68.5°(0.1), 69.5°(0.15), 70.1°... | JVASP-46719 | 4.66 5.80 7.76
90 126 90
Li 0.511 0.849 0.999
Li 0.771 0.694 0.758
Li 0.511 0.151 0.499
Li 0.771 0.306 0.258
V 0.279 0.357 0.739
V 0.279 0.643 0.239
Si 0.992 0.163 0.000
Si 0.992 0.837 0.500
O 0.861 0.318 0.781
O 0.315 0.700 0.721
O 0.637 0.841 0.499
O 0.104 0.106 0.502
O 0.861 0.682 0.281
O 0.315 0.300 0.221
O 0.104 0... |
Below is a description of a material. | The chemical formula is: Na2Ni2O5.
The XRD pattern shows main peaks at: 13.9°(0.06), 16.4°(1.0), 19.0°(0.07), 21.0°(0.07), 33.2°(0.12), 36.3°(0.12), 37.4°(0.13), 38.0°(0.05), 42.3°(0.35), 53.5°(0.06), 58.2°(0.1), 59.4°(0.06), 64.0°(0.06), 64.8°(0.06).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-146586 | 4.98 6.39 6.96
109 95 105
Na 0.202 0.393 0.406
Na 0.555 0.695 0.207
Na 0.862 0.110 0.599
Na 0.970 0.499 0.009
Ni 0.402 0.804 0.801
Ni 0.998 0.998 0.997
Ni 0.803 0.601 0.602
Ni 0.596 0.198 0.198
O 0.700 0.108 0.924
O 0.561 0.283 0.478
O 0.704 0.694 0.873
O 0.532 0.742 0.550
O 0.098 0.907 0.728
O 0.301 0.892 0.071
O 0.10... |
Below is a description of a material. | The chemical formula is: Sc6N2O5.
The XRD pattern shows main peaks at: 16.9°(0.18), 21.3°(0.11), 26.4°(0.07), 27.3°(0.06), 34.9°(0.31), 40.6°(1.0), 58.9°(0.29), 73.8°(0.12), 87.8°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-44791 | 5.44 5.45 5.45
99 99 99
Sc 0.153 0.573 0.275
Sc 0.719 0.853 0.432
Sc 0.434 0.726 0.860
Sc 0.563 0.270 0.148
Sc 0.278 0.142 0.557
Sc 0.853 0.436 0.724
N 0.374 0.922 0.224
N 0.502 0.499 0.501
O 0.077 0.773 0.625
O 0.776 0.623 0.077
O 0.223 0.376 0.920
O 0.921 0.226 0.380
O 0.627 0.080 0.778 |
Below is a description of a material. | The chemical formula is: BaReH9.
The XRD pattern shows main peaks at: 18.8°(0.07), 25.2°(1.0), 28.0°(0.83), 38.1°(0.33), 44.5°(0.23), 46.2°(0.42), 51.2°(0.15), 51.8°(0.15), 57.9°(0.11), 59.9°(0.19), 64.1°(0.15), 66.1°(0.07), 70.6°(0.12), 71.9°(0.11), 75.8°(0.1), 82.1°(0.08), 86.9°(0.07), 88.6°(0.06).
Generate atomic st... | JVASP-150960 | 4.77 4.77 4.77
95 95 95
Ba 0.000 0.000 0.000
Re 0.500 0.500 0.500
H 0.738 0.500 0.262
H 0.262 0.738 0.500
H 0.500 0.262 0.738
H 0.322 0.517 0.175
H 0.175 0.322 0.517
H 0.517 0.175 0.322
H 0.825 0.483 0.678
H 0.483 0.678 0.825
H 0.678 0.825 0.483 |
Below is a description of a material. | The chemical formula is: CoCu2SnS4.
The XRD pattern shows main peaks at: 28.7°(1.0), 33.0°(0.1), 47.4°(0.2), 47.9°(0.37), 56.4°(0.26), 57.2°(0.13), 69.3°(0.06), 88.6°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-16653 | 5.42 5.42 6.56
114 114 89
Co 0.000 0.000 0.000
Cu 0.750 0.250 0.500
Cu 0.250 0.750 0.500
Sn 0.500 0.500 -0.000
S 0.641 0.097 0.738
S 0.903 0.903 0.262
S 0.097 0.641 0.738
S 0.359 0.359 0.262 |
Below is a description of a material. | The chemical formula is: HgAs2O6.
The XRD pattern shows main peaks at: 20.7°(0.13), 27.3°(1.0), 35.6°(0.07), 36.2°(0.26), 41.6°(0.07), 46.0°(0.21), 51.7°(0.31), 59.1°(0.1), 59.9°(0.22), 65.2°(0.09), 71.3°(0.08), 76.6°(0.07), 82.7°(0.09), 83.4°(0.09), 86.7°(0.06), 87.8°(0.07).
Generate atomic structure description with ... | JVASP-61150 | 4.96 4.96 5.04
90 90 120
Hg 0.000 0.000 0.000
As 0.667 0.333 0.500
As 0.333 0.667 0.500
O -0.000 0.380 0.707
O 0.380 -0.000 0.707
O 0.620 0.620 0.707
O 0.620 0.000 0.293
O 0.000 0.620 0.293
O 0.380 0.380 0.293 |
Below is a description of a material. | The chemical formula is: HfRu3H.
The XRD pattern shows main peaks at: 22.3°(0.07), 31.7°(0.06), 39.1°(1.0), 45.5°(0.54), 66.3°(0.33), 79.8°(0.41), 84.1°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-186956 | 3.99 3.99 3.99
90 90 90
Ru 0.000 0.500 0.000
Ru 0.000 0.000 0.500
Ru 0.500 0.000 0.000
Hf 0.500 0.500 0.500
H 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: ZnWO4.
The XRD pattern shows main peaks at: 15.3°(0.1), 18.9°(0.36), 23.6°(0.37), 24.4°(0.42), 30.3°(1.0), 30.5°(0.98), 31.0°(0.2), 36.0°(0.42), 38.3°(0.17), 41.0°(0.19), 48.3°(0.14), 50.0°(0.13), 51.3°(0.26), 53.3°(0.29), 53.7°(0.2), 61.2°(0.14), 61.7°(0.12), 64.2°(0.22), 64.5°(0.23), 67.6°(0.... | JVASP-151015 | 5.77 4.70 4.97
89 90 90
Zn 0.678 0.500 0.250
Zn 0.322 0.500 0.750
W 0.181 0.000 0.250
W 0.819 0.000 0.750
O 0.106 0.783 0.935
O 0.106 0.217 0.565
O 0.894 0.217 0.065
O 0.894 0.783 0.435
O 0.376 0.743 0.403
O 0.376 0.257 0.097
O 0.624 0.257 0.597
O 0.624 0.743 0.903 |
Below is a description of a material. | The chemical formula is: LiP2WO8.
The XRD pattern shows main peaks at: 13.0°(1.0), 20.0°(0.4), 22.0°(0.14), 23.2°(0.09), 24.5°(0.88), 32.1°(0.26), 33.6°(0.15), 34.1°(0.25), 36.2°(0.11), 37.4°(0.17), 38.5°(0.14), 41.0°(0.08), 43.1°(0.12), 43.6°(0.11), 47.5°(0.08), 50.3°(0.08), 52.7°(0.1), 54.9°(0.07), 60.0°(0.08), 63.4°... | JVASP-48134 | 4.86 4.86 6.85
95 84 113
Li 0.000 0.000 0.000
P 0.333 0.667 0.733
P 0.667 0.333 0.267
W -0.000 0.000 0.500
O 0.231 0.769 0.549
O 0.227 0.773 0.922
O 0.686 0.787 0.704
O 0.213 0.314 0.704
O 0.787 0.686 0.296
O 0.314 0.213 0.296
O 0.773 0.227 0.078
O 0.769 0.231 0.451 |
Below is a description of a material. | The chemical formula is: BeCoW2.
The XRD pattern shows main peaks at: 12.7°(0.5), 25.6°(0.16), 35.8°(0.86), 38.8°(0.32), 42.5°(1.0), 47.9°(0.48), 49.8°(0.07), 55.1°(0.08), 63.3°(0.3), 63.7°(0.14), 70.1°(0.15), 73.9°(0.07), 77.2°(0.16), 81.3°(0.19), 83.1°(0.14), 85.5°(0.25), 86.7°(0.05).
Generate atomic structure descri... | JVASP-71105 | 2.69 2.69 6.96
90 90 90
Be 0.000 0.000 0.541
Co 0.500 0.500 0.708
W 0.000 0.000 0.959
W 0.500 0.500 0.292 |
Below is a description of a material. | The chemical formula is: NbCl2O.
The XRD pattern shows main peaks at: 14.3°(1.0), 23.8°(0.97), 27.3°(0.14), 28.9°(0.06), 34.1°(0.4), 34.5°(0.39), 38.1°(0.2), 43.2°(0.08), 43.9°(0.17), 45.2°(0.08), 45.8°(0.23), 46.2°(0.36), 48.6°(0.09), 54.3°(0.07), 57.2°(0.11), 58.7°(0.15), 59.9°(0.09), 65.6°(0.08).
Generate atomic str... | JVASP-28451 | 3.93 6.72 6.76
105 90 106
Nb 0.964 0.999 0.720
Nb 0.964 0.001 0.280
Cl 0.869 0.726 0.930
Cl 0.143 0.274 0.070
Cl 0.842 0.683 0.416
Cl 0.159 0.317 0.584
O 0.492 0.997 0.727
O 0.495 0.003 0.273 |
Below is a description of a material. | The chemical formula is: SnBr.
The XRD pattern shows main peaks at: 18.1°(0.07), 28.7°(0.8), 31.9°(1.0), 34.1°(0.84), 36.7°(0.35), 47.2°(0.41), 47.7°(0.15), 51.4°(0.36), 52.4°(0.13), 53.7°(0.12), 61.6°(0.14), 62.7°(0.29), 63.1°(0.15), 64.4°(0.14), 65.6°(0.14), 66.8°(0.13), 74.6°(0.07), 78.3°(0.09), 86.3°(0.13).
Generat... | JVASP-136175 | 4.90 3.84 3.49
62 90 90
Sn 0.470 0.505 0.194
Br 0.970 0.982 0.955 |
Below is a description of a material. | The chemical formula is: Ti2B.
The XRD pattern shows main peaks at: 22.3°(0.06), 31.8°(0.13), 37.7°(0.24), 40.5°(1.0), 44.2°(0.07), 50.1°(0.14), 51.3°(0.14), 65.4°(0.06), 69.9°(0.17), 71.0°(0.06), 71.8°(0.13), 83.2°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-35365 | 4.77 4.64 4.64
74 59 59
Ti 0.165 0.500 0.170
Ti 0.835 0.500 0.830
Ti 0.335 0.830 0.500
Ti 0.665 0.170 0.500
B 0.250 0.000 0.000
B 0.750 0.000 0.000 |
Below is a description of a material. | The chemical formula is: RbGaH.
The XRD pattern shows main peaks at: 19.2°(0.88), 25.7°(0.64), 32.3°(0.52), 33.5°(1.0), 38.9°(0.15), 42.7°(0.99), 47.2°(0.18), 52.2°(0.13), 52.9°(0.09), 56.8°(0.1), 59.1°(0.18), 59.9°(0.18), 64.1°(0.28), 66.3°(0.24), 70.4°(0.11), 76.3°(0.17), 84.0°(0.13).
Generate atomic structure descri... | JVASP-134900 | 5.35 5.35 3.46
90 90 120
Rb 0.667 0.333 0.000
Ga 0.000 0.000 0.000
H 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: CeNdAl2O6.
The XRD pattern shows main peaks at: 23.5°(0.49), 33.5°(1.0), 41.4°(0.29), 48.0°(0.28), 54.3°(0.14), 60.0°(0.28), 70.5°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-100418 | 5.34 5.34 5.34
60 60 89
Ce 0.752 0.752 0.498
Nd 0.246 0.246 0.504
Al 1.000 0.500 0.000
Al 0.500 1.000 0.000
O 0.221 0.781 0.998
O 0.781 0.221 0.998
O 0.222 0.780 0.500
O 0.780 0.222 0.500
O 0.692 0.692 0.057
O 0.306 0.306 0.946 |
Below is a description of a material. | The chemical formula is: Ba2Fe4Bi2O11.
The XRD pattern shows main peaks at: 5.6°(0.25), 22.7°(0.21), 32.3°(1.0), 39.8°(0.23), 46.5°(0.24), 52.3°(0.09), 57.7°(0.33), 67.8°(0.07), 77.1°(0.12), 81.6°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-133503 | 3.91 3.91 15.77
90 90 90
Ba 0.500 0.500 0.873
Ba 0.500 0.500 0.620
Fe 0.000 0.000 0.005
Fe 0.000 0.000 0.757
Fe 0.000 0.000 0.250
Fe 0.000 0.000 0.488
Bi 0.500 0.500 0.110
Bi 0.500 0.500 0.357
O 0.500 0.000 0.017
O 0.000 0.000 0.130
O 0.000 0.000 0.886
O 0.000 0.500 0.259
O 0.000 0.500 0.498
O 0.000 0.500 0.744
O 0.500... |
Below is a description of a material. | The chemical formula is: ErSnAu.
The XRD pattern shows main peaks at: 24.0°(0.1), 25.1°(0.31), 32.8°(1.0), 38.6°(1.0), 42.9°(0.35), 46.0°(0.1), 51.5°(0.3), 54.4°(0.09), 59.0°(0.13), 64.1°(0.07), 66.2°(0.26), 67.2°(0.13), 69.8°(0.18), 72.8°(0.15), 80.3°(0.08), 82.7°(0.11).
Generate atomic structure description with latt... | JVASP-17212 | 4.67 4.67 7.42
90 90 120
Er 0.000 0.000 0.521
Er 0.000 0.000 0.021
Sn 0.333 0.667 0.293
Sn 0.667 0.333 0.793
Au 0.667 0.333 0.186
Au 0.333 0.667 0.686 |
Below is a description of a material. | The chemical formula is: HfV2.
The XRD pattern shows main peaks at: 21.1°(0.32), 34.8°(0.82), 41.1°(1.0), 43.0°(0.1), 54.9°(0.06), 62.4°(0.3), 66.7°(0.31), 73.5°(0.22), 84.0°(0.13), 87.8°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-148991 | 5.15 5.15 5.15
120 120 89
Hf 0.625 0.875 0.750
Hf 0.375 0.125 0.250
V 0.500 0.500 0.000
V -0.000 0.500 0.500
V -0.000 -0.000 0.500
V 0.000 0.500 0.000 |
Below is a description of a material. | The chemical formula is: AsP.
The XRD pattern shows main peaks at: 23.3°(0.96), 33.3°(0.33), 41.0°(1.0), 47.7°(0.14), 53.8°(0.49), 59.4°(0.15), 74.7°(0.3), 84.3°(0.26), 88.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-120377 | 4.40 4.40 2.69
90 90 119
As 0.000 0.000 0.000
P 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: TaTiNbOs.
The XRD pattern shows main peaks at: 24.1°(0.23), 39.8°(1.0), 47.1°(0.13), 57.6°(0.17), 72.3°(0.35), 85.9°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-190160 | 4.53 4.53 4.53
60 60 60
Nb 0.250 0.250 0.250
Ti 0.000 0.000 0.000
Os 0.750 0.750 0.750
Ta 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: ErMg5.
The XRD pattern shows main peaks at: 10.4°(0.91), 16.9°(0.31), 19.9°(0.44), 20.9°(0.2), 27.1°(0.23), 27.9°(0.21), 31.7°(0.4), 32.8°(0.27), 34.3°(0.27), 36.1°(1.0), 38.3°(0.09), 40.5°(0.08), 42.2°(0.12), 44.8°(0.12), 47.4°(0.26), 50.0°(0.08), 56.4°(0.15), 62.6°(0.22), 67.7°(0.18), 69.0°(0... | JVASP-104572 | 8.64 8.64 5.23
90 90 158
Er 0.221 0.779 0.000
Mg 0.002 0.998 0.500
Mg 0.664 0.336 0.500
Mg 0.336 0.664 0.500
Mg 0.553 0.447 0.000
Mg 0.892 0.108 0.000 |
Below is a description of a material. | The chemical formula is: BC.
The XRD pattern shows main peaks at: 11.9°(0.65), 16.8°(1.0), 20.6°(0.68), 23.8°(0.4), 26.7°(0.32), 33.9°(0.12), 36.0°(0.1), 38.0°(0.16), 40.0°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-137774 | 5.29 5.29 7.41
90 90 90
B 0.000 0.000 0.884
C 0.000 0.000 0.116 |
Below is a description of a material. | The chemical formula is: Li2MnO2.
The XRD pattern shows main peaks at: 16.9°(0.83), 32.5°(0.23), 36.8°(1.0), 47.9°(0.63), 52.3°(0.06), 58.0°(0.29), 60.8°(0.12), 62.9°(0.17), 70.7°(0.13), 78.4°(0.12), 81.8°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-7888 | 3.18 3.18 5.25
90 90 120
Li 0.667 0.333 0.369
Li 0.333 0.667 0.631
Mn 0.000 0.000 0.000
O 0.333 0.667 0.248
O 0.667 0.333 0.752 |
Below is a description of a material. | The chemical formula is: CrPdO2.
The XRD pattern shows main peaks at: 14.6°(0.12), 29.5°(0.44), 35.4°(0.24), 36.5°(1.0), 40.5°(0.45), 54.0°(0.37), 61.3°(0.05), 62.8°(0.33), 71.0°(0.21), 75.0°(0.11), 77.5°(0.07), 87.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-78830 | 2.95 2.95 6.29
76 76 60
Cr 0.500 0.500 0.500
Pd 0.000 0.000 0.000
O 0.112 0.112 0.665
O 0.888 0.888 0.335 |
Below is a description of a material. | The chemical formula is: LiY2Rh.
The XRD pattern shows main peaks at: 22.1°(0.29), 25.6°(0.08), 36.5°(1.0), 43.1°(0.15), 52.6°(0.17), 57.7°(0.06), 65.7°(0.34), 77.6°(0.1), 88.9°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41955 | 4.92 4.92 4.92
60 60 60
Li 0.250 0.250 0.250
Y 0.000 0.000 0.000
Y 0.500 0.500 0.500
Rh 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: SrBe2Si2.
The XRD pattern shows main peaks at: 18.1°(0.35), 23.5°(0.34), 30.9°(0.68), 35.2°(1.0), 36.0°(0.52), 44.2°(0.38), 48.1°(0.12), 50.7°(0.1), 51.8°(0.3), 57.7°(0.47), 64.3°(0.12), 65.7°(0.09), 70.4°(0.24), 73.0°(0.12), 75.5°(0.09), 76.0°(0.11), 86.4°(0.08), 87.0°(0.07).
Generate atomic s... | JVASP-155702 | 5.68 5.68 5.68
137 137 61
Sr 0.000 0.000 0.000
Be 0.750 0.250 0.500
Be 0.250 0.750 0.500
Si 0.373 0.373 -0.000
Si 0.627 0.627 0.000 |
Below is a description of a material. | The chemical formula is: Cr3Pt.
The XRD pattern shows main peaks at: 27.0°(0.76), 38.6°(0.49), 43.4°(0.24), 47.7°(1.0), 55.7°(0.12), 63.0°(0.16), 76.4°(0.47), 82.7°(0.1), 89.0°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14722 | 4.67 4.67 4.67
90 90 90
Cr 0.250 0.000 0.500
Cr 0.750 0.000 0.500
Cr 0.000 0.500 0.250
Cr 0.000 0.500 0.750
Cr 0.500 0.750 0.000
Cr 0.500 0.250 0.000
Pt 0.000 0.000 0.000
Pt 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: BaMg2Cd2.
The XRD pattern shows main peaks at: 13.5°(0.24), 26.7°(0.81), 27.8°(1.0), 30.0°(0.57), 38.1°(0.56), 39.3°(0.65), 47.8°(0.45), 55.0°(0.17), 55.9°(0.49), 62.1°(0.15), 62.7°(0.1), 63.3°(0.05), 69.9°(0.16), 81.5°(0.06), 82.3°(0.15).
Generate atomic structure description with lattice leng... | JVASP-158103 | 4.73 4.73 7.35
108 108 90
Ba 0.000 0.000 0.000
Mg 0.750 0.250 0.500
Mg 0.250 0.750 0.500
Cd 0.614 0.614 0.228
Cd 0.386 0.386 0.772 |
Below is a description of a material. | The chemical formula is: Al7Ag.
The XRD pattern shows main peaks at: 10.8°(0.39), 21.9°(0.19), 24.5°(0.26), 31.1°(0.17), 33.1°(0.12), 38.3°(1.0), 39.8°(0.07), 44.3°(0.16), 44.6°(0.28), 46.0°(0.06), 50.2°(0.06), 51.6°(0.06), 55.4°(0.05), 64.7°(0.21), 78.0°(0.23), 82.0°(0.1).
Generate atomic structure description with la... | JVASP-188661 | 4.06 8.18 4.06
90 90 90
Ag -0.000 -0.000 0.000
Al 0.500 0.250 0.000
Al -0.000 0.500 0.000
Al 0.500 0.750 -0.000
Al 0.500 -0.000 0.500
Al 0.000 0.250 0.500
Al 0.500 0.500 0.500
Al -0.000 0.750 0.500 |
Below is a description of a material. | The chemical formula is: Mn12Ge4N3.
The XRD pattern shows main peaks at: 40.5°(0.08), 42.0°(1.0), 45.6°(0.05), 47.6°(0.23), 49.5°(0.33), 71.1°(0.19), 72.6°(0.07), 87.6°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-140419 | 5.21 5.21 7.64
90 90 90
Mn 0.319 0.181 0.500
Mn 0.500 0.500 0.755
Mn 0.000 0.000 0.249
Mn 0.500 0.500 0.245
Mn 0.259 0.743 0.000
Mn 0.819 0.319 0.500
Mn 0.000 0.000 0.751
Mn 0.181 0.681 0.500
Mn 0.257 0.259 0.000
Mn 0.681 0.819 0.500
Mn 0.743 0.741 0.000
Mn 0.741 0.257 0.000
Ge 0.000 0.500 0.230
Ge 0.500 0.000 0.770
Ge... |
Below is a description of a material. | The chemical formula is: CoBO2.
The XRD pattern shows main peaks at: 16.8°(0.77), 34.1°(0.29), 36.7°(0.45), 40.6°(1.0), 50.9°(0.61), 52.1°(0.14), 52.8°(0.49), 55.9°(0.15), 64.4°(0.17), 65.4°(0.29), 77.4°(0.15), 78.0°(0.13), 80.5°(0.05), 87.9°(0.08), 89.4°(0.06).
Generate atomic structure description with lattice length... | JVASP-185804 | 2.45 2.45 5.26
90 90 90
Co 0.500 0.500 0.405
B 0.000 0.000 0.915
O -0.000 -0.000 0.665
O 0.500 0.500 0.026 |
Below is a description of a material. | The chemical formula is: NaSmTiO4.
The XRD pattern shows main peaks at: 6.8°(1.0), 27.6°(0.35), 31.7°(0.4), 34.1°(0.28), 44.3°(0.11), 49.0°(0.15), 57.2°(0.11), 59.6°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-161660 | 3.72 3.72 13.00
90 90 90
Na 0.250 0.250 0.582
Na 0.750 0.750 0.418
Sm 0.750 0.750 0.107
Sm 0.250 0.250 0.893
Ti 0.250 0.250 0.270
Ti 0.750 0.750 0.730
O 0.750 0.750 0.932
O 0.250 0.250 0.068
O 0.750 0.750 0.594
O 0.250 0.250 0.406
O 0.750 0.250 0.231
O 0.250 0.750 0.231
O 0.750 0.250 0.769
O 0.250 0.750 0.769 |
Below is a description of a material. | The chemical formula is: ZrH2C3O4.
The XRD pattern shows main peaks at: 14.6°(1.0), 22.1°(0.52), 24.1°(0.09), 26.1°(0.32), 26.8°(0.14), 27.4°(0.21), 29.2°(0.43), 31.9°(0.08), 37.2°(0.18), 38.2°(0.13), 39.7°(0.18), 40.9°(0.09), 43.5°(0.13), 44.9°(0.15), 46.7°(0.1), 48.6°(0.09), 49.4°(0.14), 50.6°(0.15), 53.7°(0.11), 55.... | JVASP-112146 | 3.94 4.27 6.08
85 85 70
Zr 0.164 0.328 0.507
H 0.201 0.736 0.948
H 0.510 0.961 0.945
C 0.629 0.605 0.695
C 0.488 0.715 0.931
C 0.658 0.506 0.128
O 0.333 0.801 0.556
O 0.661 0.268 0.664
O 0.558 0.265 0.211
O 0.893 0.587 0.222 |
Below is a description of a material. | The chemical formula is: K2RbPrI6.
The XRD pattern shows main peaks at: 13.7°(0.7), 23.8°(0.63), 27.5°(1.0), 30.8°(0.37), 39.3°(0.75), 41.8°(0.23), 46.5°(0.23), 48.7°(0.25), 56.8°(0.12), 64.3°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-102421 | 9.17 9.17 9.17
60 60 60
K 0.750 0.750 0.750
K 0.250 0.250 0.250
Rb 0.500 0.500 0.500
Pr 0.000 0.000 0.000
I 0.761 0.239 0.239
I 0.239 0.239 0.761
I 0.239 0.761 0.761
I 0.239 0.761 0.239
I 0.761 0.239 0.761
I 0.761 0.761 0.239 |
Below is a description of a material. | The chemical formula is: TaOF.
The XRD pattern shows main peaks at: 13.9°(1.0), 18.6°(0.46), 19.8°(0.44), 23.3°(0.61), 27.3°(0.42), 28.1°(0.25), 31.5°(0.42), 33.9°(0.29), 36.9°(0.48), 40.5°(0.15), 43.0°(0.13), 44.6°(0.12), 45.2°(0.13), 47.7°(0.11), 49.2°(0.21), 50.0°(0.22), 55.6°(0.13), 60.2°(0.13), 63.5°(0.1), 65.8°(0... | JVASP-118321 | 6.35 6.35 4.76
90 90 90
Ta 0.043 0.413 0.000
O 0.261 -0.035 0.000
F -0.094 -0.153 0.000 |
Below is a description of a material. | The chemical formula is: NdAl3Cu.
The XRD pattern shows main peaks at: 16.6°(0.35), 22.5°(0.43), 29.8°(0.52), 32.8°(1.0), 33.6°(0.08), 34.3°(0.94), 42.6°(0.53), 46.0°(0.11), 47.7°(0.42), 54.8°(0.49), 55.3°(0.08), 60.5°(0.17), 61.8°(0.17), 65.8°(0.31), 70.1°(0.09), 71.8°(0.1), 72.6°(0.22), 81.6°(0.09), 86.1°(0.11).
Gene... | JVASP-92597 | 4.25 4.25 6.12
110 110 90
Nd 0.001 0.001 0.002
Al 0.408 0.408 0.816
Al 0.750 0.250 0.500
Al 0.250 0.750 0.500
Cu 0.633 0.633 0.265 |
Below is a description of a material. | The chemical formula is: BaCuRh2.
The XRD pattern shows main peaks at: 36.5°(1.0), 41.6°(0.16), 42.8°(0.32), 61.2°(0.2), 62.1°(0.1), 72.6°(0.12), 74.2°(0.22), 77.6°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-69073 | 4.23 4.23 4.34
90 90 90
Ba 0.500 0.500 0.500
Cu 0.000 0.000 0.500
Rh 0.000 0.500 0.000
Rh 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: GaRh3.
The XRD pattern shows main peaks at: 40.8°(1.0), 46.8°(0.32), 48.6°(0.16), 68.4°(0.11), 69.8°(0.21), 82.8°(0.26), 85.4°(0.12), 88.3°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-110786 | 4.64 4.64 4.64
130 130 72
Ga 0.000 0.000 0.000
Rh 0.750 0.250 0.500
Rh 0.250 0.750 0.500
Rh 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: ZrO2.
The XRD pattern shows main peaks at: 23.5°(1.0), 33.4°(0.36), 35.6°(0.29), 44.9°(0.27), 48.0°(0.21), 51.3°(0.24), 57.1°(0.18), 61.1°(0.12), 65.4°(0.08), 75.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-49796 | 4.04 6.08 4.04
70 90 109
Zr -0.000 -0.000 0.000
Zr 0.750 0.500 0.750
O 0.798 0.596 0.202
O 0.202 0.404 0.798
O 0.952 0.904 0.548
O 0.548 0.096 0.952 |
Below is a description of a material. | The chemical formula is: TmInPd.
The XRD pattern shows main peaks at: 33.4°(1.0), 35.7°(0.41), 36.1°(0.79), 40.7°(0.4), 43.4°(0.16), 48.6°(0.2), 49.4°(0.14), 55.5°(0.14), 61.7°(0.16), 65.2°(0.2), 66.2°(0.28), 71.8°(0.1), 75.9°(0.11), 80.9°(0.08).
Generate atomic structure description with lattice lengths, angles, coord... | JVASP-158734 | 7.68 7.68 3.75
90 90 119
Tm 0.595 0.000 0.500
Tm 0.405 0.405 0.500
Tm 0.000 0.595 0.500
In 0.264 0.000 0.000
In 0.000 0.264 0.000
In 0.736 0.736 0.000
Pd 0.667 0.333 0.000
Pd 0.333 0.667 0.000
Pd -0.000 -0.000 0.500 |
Below is a description of a material. | The chemical formula is: BeCuPb2.
The XRD pattern shows main peaks at: 23.9°(0.71), 32.9°(0.33), 33.5°(0.31), 36.1°(1.0), 45.8°(0.26), 47.7°(0.11), 52.3°(0.17), 57.6°(0.26), 57.9°(0.13), 60.8°(0.22), 66.8°(0.09), 68.3°(0.08), 76.5°(0.12), 78.3°(0.21), 86.9°(0.08).
Generate atomic structure description with lattice leng... | JVASP-68719 | 6.12 6.12 6.12
142 142 54
Be 0.500 0.500 0.000
Cu 0.750 0.250 0.500
Pb 0.000 0.000 0.000
Pb 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: Be2SnTe.
The XRD pattern shows main peaks at: 24.5°(0.39), 29.0°(1.0), 37.4°(0.3), 45.2°(0.31), 46.0°(0.3), 50.2°(0.05), 53.9°(0.11), 60.0°(0.14), 62.3°(0.25), 64.2°(0.1), 70.4°(0.07), 73.4°(0.15), 76.7°(0.06), 84.9°(0.05), 86.9°(0.05).
Generate atomic structure description with lattice lengths... | JVASP-67531 | 3.40 3.40 7.27
90 90 90
Be 0.000 0.000 0.035
Be 0.500 0.500 0.196
Sn 0.000 0.000 0.398
Te 0.500 0.500 0.872 |
Below is a description of a material. | The chemical formula is: TiBi2O6.
The XRD pattern shows main peaks at: 9.7°(0.37), 19.5°(0.36), 24.4°(1.0), 26.8°(0.79), 29.4°(0.47), 30.0°(0.24), 30.5°(0.78), 32.4°(0.33), 34.5°(0.3), 37.5°(0.24), 39.0°(0.25), 39.6°(0.38), 43.9°(0.21), 49.6°(0.26), 50.1°(0.23), 51.6°(0.19), 51.9°(0.2), 52.5°(0.17), 53.0°(0.23), 55.1°(... | JVASP-30537 | 3.78 3.78 9.14
94 94 75
Ti 0.466 0.466 0.796
Bi 0.031 0.031 0.472
Bi 0.151 0.151 0.097
O 0.435 0.435 0.596
O 0.993 0.498 0.321
O 0.459 0.969 0.836
O 0.498 0.993 0.321
O 0.498 0.498 0.054
O 0.969 0.459 0.836 |
Below is a description of a material. | The chemical formula is: SrPPt2.
The XRD pattern shows main peaks at: 13.7°(0.6), 28.8°(0.37), 36.0°(0.7), 37.8°(1.0), 38.7°(0.2), 42.0°(0.06), 49.6°(0.13), 51.8°(0.25), 53.9°(0.07), 56.5°(0.1), 57.1°(0.06), 60.4°(0.1), 65.9°(0.4), 68.8°(0.06), 69.3°(0.14), 74.6°(0.07), 76.3°(0.08), 80.7°(0.1), 87.4°(0.11), 88.4°(0.09)... | JVASP-184760 | 3.53 3.53 6.46
90 90 90
Sr 0.500 0.500 0.615
P -0.000 -0.000 0.973
Pt -0.000 0.000 0.332
Pt 0.500 0.500 0.090 |
Below is a description of a material. | The chemical formula is: Sr5In3.
The XRD pattern shows main peaks at: 10.8°(0.09), 18.0°(0.16), 28.2°(1.0), 29.0°(0.15), 30.0°(0.45), 32.6°(0.47), 44.3°(0.09), 49.8°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86909 | 8.70 8.70 10.24
115 115 90
Sr 0.028 0.528 0.708
Sr 0.320 0.820 0.292
Sr 0.972 0.472 0.292
Sr 0.500 0.500 0.000
Sr 0.820 0.972 0.292
Sr 0.528 0.680 0.708
Sr 0.680 0.180 0.708
Sr 0.180 0.028 0.708
Sr 0.472 0.320 0.292
Sr 0.000 0.000 0.000
In 0.118 0.382 0.000
In 0.618 0.118 0.000
In 0.882 0.618 -0.000
In 0.750 0.750 0.50... |
Below is a description of a material. | The chemical formula is: V2ZnO4.
The XRD pattern shows main peaks at: 18.2°(0.28), 29.7°(0.35), 30.3°(0.17), 34.7°(0.73), 35.2°(1.0), 35.5°(0.63), 36.5°(0.1), 36.9°(0.13), 41.9°(0.24), 43.1°(0.4), 55.5°(0.21), 56.7°(0.27), 57.1°(0.22), 61.6°(0.68), 63.1°(0.16).
Generate atomic structure description with lattice lengths... | JVASP-10050 | 6.02 6.02 5.90
60 60 59
V 0.996 0.996 0.004
V 0.254 0.254 0.246
V 0.625 0.625 0.125
V 0.625 0.625 0.625
Zn 0.125 0.625 0.625
Zn 0.625 0.125 0.625
O 0.388 0.388 0.366
O 0.388 0.868 0.372
O 0.388 0.388 0.859
O 0.868 0.388 0.372
O 0.382 0.862 0.878
O 0.862 0.382 0.878
O 0.862 0.862 0.391
O 0.862 0.862 0.884 |
Below is a description of a material. | The chemical formula is: Ho2SO2.
The XRD pattern shows main peaks at: 27.2°(0.38), 30.5°(1.0), 38.9°(0.3), 41.2°(0.06), 48.2°(0.32), 50.1°(0.24), 56.2°(0.22), 58.1°(0.16), 63.4°(0.1), 65.3°(0.09), 72.1°(0.09), 77.0°(0.05), 78.8°(0.15), 83.6°(0.08).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-7753 | 3.78 3.78 6.57
90 90 120
Ho 0.667 0.333 0.718
Ho 0.333 0.667 0.282
S 0.000 0.000 0.000
O 0.667 0.333 0.370
O 0.333 0.667 0.630 |
Below is a description of a material. | The chemical formula is: YZnPO.
The XRD pattern shows main peaks at: 26.3°(0.06), 27.1°(0.36), 28.9°(0.85), 30.3°(0.77), 33.6°(0.44), 35.3°(0.38), 39.9°(0.65), 42.2°(0.17), 46.6°(1.0), 55.8°(0.14), 56.6°(0.14), 59.8°(0.47), 63.0°(0.16), 86.5°(0.14).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-3186 | 10.40 10.40 10.40
21 21 21
Y 0.620 0.620 0.620
Y 0.380 0.380 0.380
Zn 0.804 0.804 0.804
Zn 0.196 0.196 0.196
P 0.111 0.111 0.111
P 0.889 0.889 0.889
O 0.695 0.695 0.695
O 0.305 0.305 0.305 |
Below is a description of a material. | The chemical formula is: CaZrO2.
The XRD pattern shows main peaks at: 14.2°(0.8), 28.2°(0.15), 28.6°(0.54), 31.7°(1.0), 40.3°(0.6), 43.0°(0.18), 43.5°(0.11), 50.2°(0.43), 52.7°(0.3), 58.4°(0.18), 60.8°(0.15), 66.3°(0.17), 66.9°(0.07), 68.0°(0.22), 74.1°(0.07), 75.6°(0.07), 82.5°(0.15), 87.2°(0.06).
Generate atomic stru... | JVASP-114723 | 3.16 3.16 6.24
90 90 90
Ca 0.000 0.000 0.239
Zr 0.500 0.500 0.798
O 0.000 0.000 0.831
O 0.500 0.500 0.132 |
Below is a description of a material. | The chemical formula is: Nb2Se3.
The XRD pattern shows main peaks at: 14.9°(0.55), 19.6°(0.13), 27.5°(0.19), 30.1°(0.33), 32.0°(0.75), 32.5°(0.34), 33.5°(0.45), 35.7°(0.18), 37.4°(0.44), 38.0°(0.49), 39.0°(0.3), 39.6°(1.0), 41.2°(0.28), 42.2°(0.24), 44.6°(0.17), 49.0°(0.66), 52.8°(0.4), 58.3°(0.14), 66.9°(0.17), 74.3°(... | JVASP-57686 | 6.61 3.47 9.31
90 103 90
Nb 0.886 0.250 0.365
Nb 0.114 0.750 0.635
Nb 0.682 0.250 0.997
Nb 0.318 0.750 0.003
Se 0.273 0.250 0.487
Se 0.727 0.750 0.513
Se 0.028 0.250 0.842
Se 0.972 0.750 0.158
Se 0.523 0.750 0.796
Se 0.477 0.250 0.204 |
Below is a description of a material. | The chemical formula is: LaPt.
The XRD pattern shows main peaks at: 34.7°(1.0), 49.8°(0.2), 62.1°(0.42), 73.1°(0.13), 83.5°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-180127 | 3.66 3.66 3.66
90 90 90
La 0.000 0.000 0.000
Pt 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: TaInRu2.
The XRD pattern shows main peaks at: 40.0°(1.0), 57.9°(0.17), 72.7°(0.34), 86.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40639 | 4.51 4.51 4.51
60 59 59
Ta 0.750 0.750 0.750
In 0.250 0.250 0.250
Ru 0.000 0.000 0.000
Ru 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Fe2Si2BiHO9.
The XRD pattern shows main peaks at: 11.8°(0.83), 20.4°(0.26), 21.6°(0.54), 23.5°(0.8), 25.5°(1.0), 28.4°(0.92), 31.4°(0.58), 34.4°(0.36), 35.5°(0.56), 35.9°(0.35), 36.2°(0.3), 38.0°(0.16), 41.6°(0.25), 42.9°(0.18), 44.1°(0.19), 45.5°(0.19), 47.9°(0.17), 54.4°(0.31), 57.8°(0.22), 6... | JVASP-154241 | 5.09 5.09 7.67
83 83 119
Fe 0.653 0.324 0.988
Fe 0.324 0.653 0.988
Si 0.856 0.519 0.351
Si 0.519 0.856 0.351
Bi 0.077 0.077 0.715
H 0.109 0.109 0.116
O 0.032 0.404 0.858
O 0.404 0.032 0.858
O 0.656 0.656 0.854
O 0.941 0.596 0.136
O 0.596 0.941 0.136
O 0.295 0.295 0.133
O 0.158 0.721 0.439
O 0.721 0.158 0.439
O 0.597 0.... |
Below is a description of a material. | The chemical formula is: SnBi.
The XRD pattern shows main peaks at: 22.7°(0.08), 32.3°(1.0), 46.4°(0.18), 57.6°(0.38), 67.6°(0.12), 77.0°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-78312 | 3.92 3.92 3.92
90 90 90
Sn 0.500 0.500 0.500
Bi 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: SmCrO3.
The XRD pattern shows main peaks at: 23.2°(0.2), 33.0°(1.0), 40.7°(0.21), 47.4°(0.32), 53.4°(0.11), 59.0°(0.37), 69.3°(0.18), 74.2°(0.05), 78.9°(0.16), 83.6°(0.08), 88.2°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-92303 | 3.84 3.84 3.84
90 90 90
Sm 0.500 0.500 0.500
Cr 0.000 0.000 0.000
O 0.500 0.000 0.000
O 0.000 0.500 0.000
O 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: BPdPt.
The XRD pattern shows main peaks at: 28.7°(0.16), 33.3°(1.0), 47.8°(0.79), 56.7°(0.08), 59.5°(0.24), 69.9°(0.12), 79.6°(0.35), 89.1°(0.26).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-156396 | 3.81 3.81 3.81
60 60 60
B 0.000 0.000 0.000
Pd 0.250 0.250 0.250
Pt 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Ti2MoAu.
The XRD pattern shows main peaks at: 16.1°(0.18), 21.3°(0.55), 26.6°(0.1), 27.0°(0.1), 32.6°(0.22), 32.9°(0.23), 38.9°(0.58), 39.4°(1.0), 41.0°(0.07), 43.3°(0.36), 45.0°(0.1), 53.8°(0.16), 59.7°(0.13), 60.2°(0.12), 68.3°(0.09), 69.1°(0.06), 70.8°(0.15), 71.7°(0.13), 76.1°(0.06), 84.8°(... | JVASP-81349 | 10.70 6.95 7.94
20 19 22
Ti 0.731 -0.059 0.098
Ti 0.269 0.059 -0.098
Mo -0.000 0.000 -0.000
Au 0.500 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: SnPbS2.
The XRD pattern shows main peaks at: 12.9°(0.08), 24.9°(0.07), 26.1°(0.77), 30.2°(1.0), 43.2°(0.74), 51.2°(0.41), 53.6°(0.26), 62.8°(0.12), 71.2°(0.34).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-106332 | 7.25 7.25 7.25
33 33 33
Sn 0.500 0.500 0.500
Pb 0.000 0.000 0.000
S 0.248 0.248 0.248
S 0.752 0.752 0.752 |
Below is a description of a material. | The chemical formula is: GeAu3.
The XRD pattern shows main peaks at: 23.1°(0.08), 38.2°(1.0), 55.2°(0.19), 69.1°(0.37), 81.9°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109967 | 4.71 4.71 4.71
60 60 60
Ge 0.000 0.000 0.000
Au 0.250 0.250 0.250
Au 0.750 0.750 0.750
Au 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: LaSi2Ru2.
The XRD pattern shows main peaks at: 17.8°(0.08), 22.7°(0.26), 34.2°(0.33), 34.8°(1.0), 36.0°(0.17), 42.5°(0.4), 50.5°(0.07), 55.6°(0.16), 56.9°(0.16), 61.6°(0.13), 63.9°(0.2), 72.8°(0.22), 73.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-86491 | 4.26 4.26 5.83
111 111 90
La 0.000 0.000 0.000
Si 0.639 0.639 0.278
Si 0.361 0.361 0.722
Ru 0.750 0.250 0.500
Ru 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: Ir2Se3.
The XRD pattern shows main peaks at: 22.8°(0.49), 27.1°(1.0), 30.2°(0.11), 32.4°(0.22), 40.6°(0.66), 45.9°(0.58), 47.1°(0.16), 51.8°(0.34), 54.1°(0.15), 57.9°(0.12), 62.9°(0.18), 73.6°(0.11), 81.2°(0.18), 84.9°(0.11).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-184220 | 3.96 8.12 3.96
104 60 104
Ir 0.194 0.582 0.194
Ir 0.680 0.041 0.680
Se 0.041 0.124 0.041
Se 0.577 0.730 0.577
Se 0.811 0.432 0.811 |
Below is a description of a material. | The chemical formula is: SrAl9Ni2.
The XRD pattern shows main peaks at: 22.5°(0.92), 32.1°(1.0), 34.8°(0.53), 41.8°(0.21), 46.0°(0.96), 51.8°(0.39), 67.2°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-168221 | 3.92 7.91 7.91
120 90 90
Sr -0.000 0.000 0.000
Al -0.000 0.500 0.000
Al -0.000 0.500 0.500
Al 0.000 1.000 0.500
Al 0.500 0.211 0.421
Al 0.500 0.211 0.789
Al 0.500 0.579 0.789
Al 0.500 0.789 0.579
Al 0.500 0.421 0.211
Al 0.500 0.789 0.211
Ni -0.000 0.333 0.667
Ni 0.000 0.667 0.333 |
Below is a description of a material. | The chemical formula is: Ca5MnPb3.
The XRD pattern shows main peaks at: 18.9°(0.22), 23.0°(1.0), 26.1°(0.29), 31.9°(0.26), 32.4°(0.7), 33.0°(0.84), 40.6°(0.23), 42.1°(0.14), 42.5°(0.33), 44.2°(0.21), 46.9°(0.19), 53.3°(0.15), 56.2°(0.06), 58.6°(0.16), 64.5°(0.22).
Generate atomic structure description with lattice leng... | JVASP-53226 | 9.40 9.40 6.83
90 90 120
Ca 0.000 0.709 0.750
Ca 0.667 0.333 0.000
Ca 0.709 0.709 0.250
Ca 0.291 -0.000 0.250
Ca 0.667 0.333 0.500
Ca 0.333 0.667 0.000
Ca 0.291 0.291 0.750
Ca 0.709 0.000 0.750
Ca -0.000 0.291 0.250
Ca 0.333 0.667 0.500
Mn 0.000 0.000 0.000
Mn 0.000 0.000 0.500
Pb 0.000 0.636 0.250
Pb 0.364 0.364 0.250... |
Below is a description of a material. | The chemical formula is: BaGa2GeSe6.
The XRD pattern shows main peaks at: 28.7°(1.0), 29.1°(0.38), 33.1°(0.16), 34.1°(0.09), 46.9°(0.18), 47.8°(0.25), 48.4°(0.24), 56.2°(0.15), 57.7°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-100037 | 6.54 6.60 6.66
99 101 99
Ba 0.004 0.000 0.987
Ga 0.815 0.534 0.403
Ga 0.547 0.396 0.821
Ge 0.396 0.823 0.544
Se 0.254 0.138 0.573
Se 0.135 0.591 0.261
Se 0.583 0.254 0.136
Se 0.734 0.886 0.455
Se 0.895 0.451 0.748
Se 0.453 0.742 0.886 |
Below is a description of a material. | The chemical formula is: Ba4TcRh.
The XRD pattern shows main peaks at: 16.2°(0.13), 26.6°(0.2), 31.3°(1.0), 32.7°(0.46), 38.0°(0.09), 47.0°(0.08), 50.0°(0.35), 54.8°(0.32), 64.5°(0.12), 65.3°(0.19), 77.3°(0.19), 81.2°(0.05), 89.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-66617 | 6.70 6.70 6.70
60 60 60
Ba 0.126 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.126 0.625
Ba 0.625 0.625 0.126
Tc 0.000 0.000 0.000
Rh 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Sm2CN2O2.
The XRD pattern shows main peaks at: 10.6°(0.45), 21.4°(0.2), 26.9°(0.16), 29.0°(1.0), 32.3°(0.19), 34.6°(0.44), 42.5°(0.23), 47.4°(0.3), 48.8°(0.07), 51.9°(0.27), 52.6°(0.11), 56.5°(0.15), 58.6°(0.19), 60.0°(0.1), 62.5°(0.07), 72.9°(0.09), 76.8°(0.13), 79.8°(0.08).
Generate atomic st... | JVASP-95643 | 3.83 3.83 8.31
90 90 120
Sm 0.667 0.333 0.820
Sm 0.333 0.667 0.180
C 0.000 0.000 0.500
N 0.000 0.000 0.352
N 0.000 0.000 0.648
O 0.667 0.333 0.103
O 0.333 0.667 0.897 |
Below is a description of a material. | The chemical formula is: Li6TeO6.
The XRD pattern shows main peaks at: 19.0°(1.0), 19.5°(0.2), 22.1°(0.69), 31.8°(0.19), 37.0°(0.33), 37.6°(0.12), 38.5°(0.09), 45.1°(0.1), 48.9°(0.09), 50.3°(0.11), 51.2°(0.21), 55.4°(0.11), 55.8°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-42402 | 5.63 5.63 5.63
61 61 61
Li 0.918 0.485 0.284
Li 0.515 0.716 0.082
Li 0.716 0.082 0.515
Li 0.284 0.918 0.485
Li 0.485 0.284 0.918
Li 0.082 0.515 0.716
Te 0.000 0.000 0.000
O 0.795 0.349 0.105
O 0.651 0.895 0.205
O 0.895 0.205 0.651
O 0.105 0.795 0.349
O 0.349 0.105 0.795
O 0.205 0.651 0.895 |
Below is a description of a material. | The chemical formula is: SiPO2.
The XRD pattern shows main peaks at: 15.1°(0.19), 30.4°(0.28), 35.1°(1.0), 44.4°(0.09), 45.2°(0.7), 46.4°(0.16), 55.5°(0.2), 57.2°(0.19), 65.9°(0.21), 66.8°(0.19), 72.5°(0.09), 74.3°(0.09), 76.9°(0.2), 81.2°(0.06), 84.3°(0.09).
Generate atomic structure description with lattice lengths, ... | JVASP-184501 | 2.83 2.83 5.88
90 90 90
Si 0.500 0.500 0.561
P 0.000 -0.000 0.128
O -0.000 -0.000 0.492
O 0.500 0.500 0.829 |
Below is a description of a material. | The chemical formula is: TaBi4ClO8.
The XRD pattern shows main peaks at: 6.3°(0.07), 23.6°(0.08), 26.1°(0.17), 29.7°(1.0), 31.7°(0.09), 32.4°(0.44), 41.5°(0.05), 46.0°(0.14), 46.5°(0.22), 56.1°(0.33), 57.3°(0.06), 67.8°(0.07), 75.8°(0.07), 77.2°(0.08), 85.8°(0.05).
Generate atomic structure description with lattice len... | JVASP-57813 | 3.91 3.91 14.11
90 90 90
Ta 0.000 0.000 0.000
Bi 0.500 0.500 0.182
Bi 0.500 0.500 0.818
Bi 0.000 0.000 0.639
Bi 0.000 0.000 0.361
Cl 0.500 0.500 0.500
O 0.000 0.000 0.143
O 0.000 0.500 0.284
O 0.500 0.000 0.000
O 0.000 0.500 0.000
O 0.500 0.000 0.284
O 0.000 0.500 0.716
O 0.500 0.000 0.716
O 0.000 0.000 0.857 |
Below is a description of a material. | The chemical formula is: FeCo2Ge.
The XRD pattern shows main peaks at: 44.8°(1.0), 65.2°(0.15), 82.6°(0.28).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18193 | 4.05 4.05 4.05
60 60 60
Fe 0.000 0.000 0.000
Co 0.250 0.250 0.250
Co 0.750 0.750 0.750
Ge 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: GaTeCl.
The XRD pattern shows main peaks at: 12.3°(0.53), 19.5°(0.53), 23.9°(0.15), 24.8°(0.22), 26.3°(0.23), 27.1°(1.0), 28.5°(0.1), 29.1°(0.49), 32.4°(0.2), 34.7°(0.09), 38.0°(0.12), 39.5°(0.13), 41.2°(0.22), 42.1°(0.75), 43.8°(0.25), 48.4°(0.1), 49.5°(0.12), 51.9°(0.1), 53.5°(0.1), 79.3°(0.1... | JVASP-13785 | 4.13 5.89 14.39
90 90 90
Ga 0.500 0.509 0.188
Ga 0.000 0.991 0.688
Ga 0.000 0.009 0.312
Ga 0.500 0.491 0.812
Te 0.500 0.265 0.652
Te 0.000 0.765 0.848
Te 0.000 0.235 0.152
Te 0.500 0.735 0.348
Cl 0.500 0.238 0.927
Cl 0.000 0.738 0.573
Cl 0.500 0.762 0.073
Cl 0.000 0.262 0.427 |
Below is a description of a material. | The chemical formula is: BaLiP.
The XRD pattern shows main peaks at: 20.3°(0.17), 22.8°(0.61), 30.7°(1.0), 40.0°(0.31), 41.4°(0.09), 45.3°(0.14), 46.5°(0.09), 47.7°(0.16), 51.3°(0.23), 58.9°(0.2), 63.0°(0.08), 64.0°(0.07), 66.9°(0.19), 78.2°(0.08), 87.2°(0.07).
Generate atomic structure description with lattice lengths... | JVASP-3231 | 4.51 4.51 8.73
90 90 120
Ba 0.000 0.000 0.000
Ba 0.000 0.000 0.500
Li 0.333 0.667 0.750
Li 0.667 0.333 0.250
P 0.333 0.667 0.250
P 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: RbBaS.
The XRD pattern shows main peaks at: 18.0°(0.34), 19.2°(1.0), 26.5°(0.28), 31.5°(0.86), 37.2°(0.99), 39.0°(0.15), 41.6°(0.09), 43.3°(0.05), 50.9°(0.38), 56.1°(0.16), 59.9°(0.25), 65.8°(0.09), 69.3°(0.22), 70.4°(0.16), 79.2°(0.11), 86.7°(0.09).
Generate atomic structure description with l... | JVASP-138018 | 5.68 5.68 4.62
90 90 120
Rb 0.333 0.667 0.000
Ba 0.000 0.000 0.000
S 0.667 0.333 0.000 |
Below is a description of a material. | The chemical formula is: LiAsO.
The XRD pattern shows main peaks at: 15.3°(1.0), 28.9°(0.83), 30.8°(0.15), 32.9°(0.62), 41.4°(0.33), 42.8°(0.28), 44.4°(0.26), 47.0°(0.09), 52.5°(0.16), 56.2°(0.2), 60.0°(0.1), 62.3°(0.1), 64.4°(0.15), 67.9°(0.13), 69.0°(0.07), 70.1°(0.14), 72.0°(0.09), 76.5°(0.1), 79.4°(0.11), 86.7°(0.1... | JVASP-115422 | 3.08 3.08 5.80
90 90 90
Li 0.000 0.000 0.712
As 0.000 0.000 0.293
O 0.000 0.000 -0.000 |
Below is a description of a material. | The chemical formula is: Ag2PbO2.
The XRD pattern shows main peaks at: 27.2°(0.2), 27.8°(0.4), 28.7°(0.56), 29.2°(0.17), 31.7°(0.52), 33.1°(1.0), 33.4°(0.77), 33.9°(0.35), 34.6°(0.38), 35.6°(0.32), 47.8°(0.14), 49.5°(0.18), 50.7°(0.22), 51.9°(0.15), 53.2°(0.16), 54.0°(0.15), 54.5°(0.16), 56.1°(0.15), 57.4°(0.29), 59.4°... | JVASP-4993 | 6.14 6.43 6.43
87 120 120
Ag 0.500 0.500 -0.000
Ag 0.000 0.500 0.500
Ag 0.000 0.500 0.000
Ag 0.500 -0.000 -0.000
Pb 0.250 0.121 0.379
Pb 0.750 0.879 0.621
O 0.625 0.136 0.750
O 0.375 0.864 0.250
O 0.875 0.750 0.364
O 0.125 0.250 0.636 |
Below is a description of a material. | The chemical formula is: LuTiO3.
The XRD pattern shows main peaks at: 23.2°(0.36), 26.0°(0.3), 31.8°(0.16), 33.2°(1.0), 34.0°(0.2), 34.3°(0.22), 39.8°(0.12), 41.9°(0.13), 42.8°(0.12), 47.4°(0.13), 48.0°(0.14), 48.4°(0.11), 49.0°(0.2), 53.2°(0.24), 53.9°(0.07), 58.7°(0.07), 60.3°(0.11), 60.7°(0.27), 64.3°(0.13), 84.1°(0... | JVASP-50974 | 5.23 5.63 7.59
90 90 90
Lu 0.976 0.425 0.750
Lu 0.524 0.925 0.750
Lu 0.476 0.075 0.250
Lu 0.024 0.575 0.250
Ti 0.000 0.000 0.000
Ti 0.000 0.000 0.500
Ti 0.500 0.500 0.000
Ti 0.500 0.500 0.500
O 0.815 0.693 0.564
O 0.685 0.193 0.564
O 0.685 0.193 0.936
O 0.635 0.445 0.250
O 0.365 0.555 0.750
O 0.185 0.307 0.064
O 0.315 ... |
Below is a description of a material. | The chemical formula is: CeCoGe2Ru.
The XRD pattern shows main peaks at: 23.2°(0.1), 30.6°(0.12), 34.1°(0.79), 35.4°(1.0), 43.8°(0.63), 47.3°(0.15), 49.8°(0.22), 56.6°(0.35), 63.3°(0.21), 63.6°(0.2), 74.4°(0.06), 75.0°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-108947 | 5.88 5.88 5.88
138 138 59
Ce 0.000 0.000 0.000
Co 0.750 0.250 0.500
Ge 0.629 0.629 -0.000
Ge 0.371 0.371 -0.000
Ru 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: LaSi2Pt.
The XRD pattern shows main peaks at: 10.4°(0.28), 20.9°(0.07), 25.7°(0.09), 29.6°(1.0), 33.4°(0.44), 38.1°(0.16), 39.6°(0.11), 41.3°(0.18), 42.0°(0.18), 47.8°(0.11), 51.6°(0.14), 52.9°(0.1), 54.7°(0.2), 57.4°(0.16), 60.3°(0.11), 65.0°(0.05), 68.1°(0.06), 69.2°(0.08), 69.7°(0.08), 85.4°... | JVASP-149890 | 8.76 8.76 4.30
90 90 151
La 0.106 0.894 0.750
La 0.894 0.106 0.250
Si 0.464 0.536 0.750
Si 0.536 0.464 0.250
Si 0.751 0.249 0.750
Si 0.249 0.751 0.250
Pt 0.319 0.681 0.750
Pt 0.681 0.319 0.250 |
Below is a description of a material. | The chemical formula is: MnGaRh2.
The XRD pattern shows main peaks at: 29.4°(0.07), 42.2°(1.0), 60.9°(0.15), 61.6°(0.08), 76.9°(0.31), 77.4°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-101150 | 3.04 3.04 6.02
90 90 90
Mn 0.000 0.000 0.500
Ga 0.000 0.000 0.000
Rh 0.500 0.500 0.246
Rh 0.500 0.500 0.754 |
Below is a description of a material. | The chemical formula is: LiH2BrO.
The XRD pattern shows main peaks at: 22.0°(0.29), 22.6°(0.38), 25.2°(0.09), 31.8°(1.0), 32.1°(0.59), 33.7°(0.1), 39.3°(0.34), 44.9°(0.12), 45.9°(0.08), 46.3°(0.13), 47.4°(0.1), 50.9°(0.14), 51.8°(0.1), 52.8°(0.07), 56.3°(0.2), 57.2°(0.21), 66.5°(0.08), 67.3°(0.07), 74.6°(0.09), 77.0°(0... | JVASP-50933 | 5.65 5.65 7.85
90 90 91
Li 0.000 0.000 0.000
Li 0.000 0.000 0.500
Li 0.307 0.307 0.250
Li 0.693 0.693 0.750
H 0.789 0.596 0.437
H 0.404 0.211 0.937
H 0.404 0.211 0.563
H 0.789 0.596 0.063
H 0.596 0.789 0.437
H 0.596 0.789 0.063
H 0.211 0.404 0.937
H 0.211 0.404 0.563
Br 0.270 0.783 0.250
Br 0.217 0.730 0.750
Br 0.783 0... |
Below is a description of a material. | The chemical formula is: MgRe2O8.
The XRD pattern shows main peaks at: 17.6°(0.2), 23.0°(1.0), 29.4°(0.11), 30.8°(0.36), 34.5°(0.13), 35.7°(0.08), 38.8°(0.12), 43.1°(0.13), 46.9°(0.11), 48.4°(0.12), 50.3°(0.27), 54.8°(0.07), 55.3°(0.07), 64.2°(0.07).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-12050 | 5.80 5.80 6.08
90 89 120
Mg 1.000 0.000 -0.000
Re 0.333 0.667 0.288
Re 0.667 0.333 0.712
O 0.168 0.831 0.193
O 0.169 0.337 0.194
O 0.333 0.667 0.574
O 0.337 0.168 0.806
O 0.663 0.832 0.194
O 0.667 0.333 0.426
O 0.831 0.663 0.806
O 0.832 0.169 0.807 |
Below is a description of a material. | The chemical formula is: ThBi3.
The XRD pattern shows main peaks at: 31.1°(1.0), 36.1°(0.5), 51.9°(0.35), 61.8°(0.44), 64.9°(0.12), 76.5°(0.06), 84.9°(0.19), 87.6°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-103321 | 4.98 4.98 4.98
90 90 90
Th 0.000 0.000 0.000
Bi 0.000 0.500 0.500
Bi 0.500 0.000 0.500
Bi 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Ga2Ir.
The XRD pattern shows main peaks at: 13.4°(0.11), 16.1°(0.13), 25.1°(0.52), 27.1°(0.34), 27.8°(0.28), 28.8°(0.19), 36.6°(0.16), 40.6°(0.98), 41.3°(0.13), 42.2°(1.0), 43.3°(0.18), 45.2°(0.56), 46.4°(0.46), 48.3°(0.3), 64.5°(0.1), 65.3°(0.11), 69.2°(0.23), 82.0°(0.12), 83.1°(0.14), 85.2°(0... | JVASP-96918 | 3.91 6.87 11.03
90 90 106
Ga 0.442 0.884 0.605
Ga 0.178 0.357 0.019
Ga 0.822 0.643 0.981
Ga 0.958 0.917 0.250
Ga 0.766 0.532 0.250
Ga 0.234 0.468 0.750
Ga 0.042 0.083 0.750
Ga 0.822 0.643 0.519
Ga 0.442 0.884 0.895
Ga 0.558 0.116 0.105
Ga 0.558 0.116 0.395
Ga 0.178 0.357 0.481
Ir 0.147 0.293 0.250
Ir 0.640 0.280 0.622
... |
Below is a description of a material. | The chemical formula is: BaBClF4.
The XRD pattern shows main peaks at: 9.4°(0.1), 19.0°(0.35), 19.3°(0.71), 21.4°(0.62), 25.5°(0.85), 27.0°(0.35), 32.0°(0.82), 33.4°(0.23), 34.0°(0.33), 38.7°(1.0), 40.5°(0.78), 42.2°(0.27), 43.6°(0.26), 52.1°(0.1), 52.5°(0.15), 58.7°(0.19), 60.7°(0.13), 64.0°(0.18), 71.4°(0.13), 74.3°(... | JVASP-143102 | 4.64 5.28 9.36
90 90 90
Ba 0.472 0.500 0.298
Ba 0.972 0.000 0.702
B 0.888 0.000 0.131
B 0.388 0.500 0.869
Cl 0.473 0.000 0.475
Cl 0.973 0.500 0.525
F 0.584 0.000 0.136
F 0.084 0.500 0.864
F 0.987 0.778 0.204
F 0.987 0.222 0.204
F 0.487 0.722 0.796
F 0.487 0.278 0.796
F 0.992 0.000 0.991
F 0.492 0.500 0.009 |
Below is a description of a material. | The chemical formula is: TaV2Mo.
The XRD pattern shows main peaks at: 20.2°(0.09), 28.7°(0.27), 41.0°(1.0), 50.8°(0.08), 59.4°(0.14), 67.3°(0.09), 74.7°(0.31), 88.9°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-187269 | 3.12 4.40 4.40
90 90 90
Mo 0.500 0.500 0.500
V 0.000 0.000 0.500
V 0.000 0.500 0.000
Ta 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: SmAlO3.
The XRD pattern shows main peaks at: 23.6°(0.52), 33.7°(1.0), 41.6°(0.34), 48.4°(0.31), 54.6°(0.19), 55.9°(0.05), 60.3°(0.34), 70.9°(0.13), 80.8°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-111668 | 5.33 5.31 7.52
90 90 90
Sm 0.468 0.008 0.250
Sm 0.032 0.508 0.750
Sm 0.968 0.492 0.250
Sm 0.532 0.992 0.750
Al 0.000 0.000 0.000
Al 0.500 0.500 0.000
Al 0.500 0.500 0.500
Al 0.000 0.000 0.500
O 0.488 0.430 0.750
O 0.012 0.930 0.250
O 0.221 0.279 0.463
O 0.279 0.779 0.537
O 0.721 0.221 0.037
O 0.279 0.779 0.963
O 0.779 ... |
Below is a description of a material. | The chemical formula is: LaFePO.
The XRD pattern shows main peaks at: 25.0°(0.55), 31.1°(1.0), 31.8°(0.21), 32.2°(0.15), 34.0°(0.28), 38.8°(0.32), 46.2°(0.38), 48.9°(0.08), 53.2°(0.14), 54.6°(0.31), 56.7°(0.36), 57.1°(0.15), 59.5°(0.08), 67.4°(0.12), 69.6°(0.06), 76.4°(0.07), 77.6°(0.05), 78.5°(0.07), 80.5°(0.06).
Gene... | JVASP-110315 | 3.93 3.93 8.45
90 90 90
La 0.500 0.000 0.152
La 0.000 0.500 0.848
Fe 0.000 0.000 0.500
Fe 0.500 0.500 0.500
P 0.500 0.000 0.626
P 0.000 0.500 0.374
O 0.000 0.000 0.000
O 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: SmCuPb.
The XRD pattern shows main peaks at: 25.1°(0.45), 32.5°(1.0), 38.7°(0.84), 42.4°(0.27), 46.6°(0.09), 48.4°(0.08), 51.4°(0.31), 58.8°(0.1), 62.1°(0.08), 63.6°(0.23), 66.2°(0.34), 70.0°(0.15), 72.6°(0.12), 82.9°(0.09), 89.6°(0.09).
Generate atomic structure description with lattice length... | JVASP-17783 | 4.66 4.66 7.53
90 90 120
Sm 0.000 0.000 0.007
Sm 0.000 0.000 0.507
Cu 0.667 0.333 0.685
Cu 0.333 0.667 0.185
Pb 0.333 0.667 0.777
Pb 0.667 0.333 0.277 |
Below is a description of a material. | The chemical formula is: Mn6OF11.
The XRD pattern shows main peaks at: 25.8°(1.0), 26.3°(0.93), 32.9°(0.96), 37.2°(0.12), 37.8°(0.21), 38.1°(0.17), 42.1°(0.08), 50.2°(0.64), 50.8°(0.46), 53.0°(0.2), 54.2°(0.17), 55.9°(0.22), 60.1°(0.08), 60.9°(0.06), 62.6°(0.14), 64.4°(0.35).
Generate atomic structure description with ... | JVASP-46982 | 4.84 5.85 8.16
87 89 89
Mn 0.516 0.488 0.992
Mn 0.498 0.167 0.336
Mn 0.502 0.834 0.667
Mn 0.014 0.658 0.326
Mn 0.979 0.338 0.684
Mn 0.982 0.021 0.997
O 0.797 0.300 0.898
F 0.186 0.360 0.449
F 0.299 0.209 0.105
F 0.302 0.536 0.766
F 0.310 0.862 0.431
F 0.810 0.962 0.234
F 0.691 0.466 0.232
F 0.701 0.792 0.900
F 0.198 0.... |
Below is a description of a material. | The chemical formula is: Li6FeO5F.
The XRD pattern shows main peaks at: 19.5°(1.0), 22.4°(0.71), 23.0°(0.45), 32.4°(0.15), 32.9°(0.14), 37.5°(0.56), 38.7°(0.34), 40.5°(0.09), 45.7°(0.07), 46.1°(0.1), 50.0°(0.08), 50.9°(0.13), 52.1°(0.2), 52.7°(0.17), 53.4°(0.14), 56.0°(0.14), 56.8°(0.09), 57.4°(0.26), 60.4°(0.1), 62.6°... | JVASP-48921 | 5.45 5.54 5.52
61 61 60
Li 0.692 0.466 0.055
Li 0.512 0.086 0.749
Li 0.914 0.306 0.508
Li 0.078 0.706 0.472
Li 0.518 0.915 0.268
Li 0.257 0.488 0.926
Fe 0.036 0.988 0.962
O 0.359 0.809 0.089
O 0.924 0.667 0.212
O 0.210 0.889 0.648
O 0.101 0.341 0.790
O 0.656 0.212 0.919
F 0.778 0.129 0.385 |
Below is a description of a material. | The chemical formula is: TaFe2Ge.
The XRD pattern shows main peaks at: 26.2°(0.27), 27.8°(0.1), 31.5°(0.15), 42.5°(1.0), 45.1°(0.37), 53.8°(0.05), 57.4°(0.09), 65.8°(0.12), 75.9°(0.13), 81.5°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-80853 | 10.27 7.11 7.11
32 19 19
Ta 0.500 0.000 0.000
Fe 0.750 -0.000 -0.000
Fe 0.250 0.000 0.000
Ge 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: KSb2Pd2.
The XRD pattern shows main peaks at: 15.6°(0.74), 20.4°(0.45), 30.3°(0.83), 31.2°(0.63), 38.3°(0.92), 41.8°(1.0), 43.8°(0.14), 49.6°(0.42), 55.3°(0.31), 55.8°(0.31), 57.8°(0.1), 60.2°(0.08), 64.4°(0.08), 64.9°(0.14), 65.6°(0.07), 71.6°(0.35), 73.6°(0.08), 77.4°(0.1), 78.6°(0.17), 82.4°... | JVASP-158172 | 4.70 4.70 6.59
110 110 90
K 0.000 0.000 0.000
Sb 0.637 0.637 0.274
Sb 0.363 0.363 0.726
Pd 0.750 0.250 0.500
Pd 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: K3Te.
The XRD pattern shows main peaks at: 16.4°(0.31), 23.2°(0.29), 28.5°(1.0), 33.1°(0.53), 37.1°(0.18), 40.8°(0.14), 47.5°(0.36), 50.5°(0.09), 53.5°(0.07), 56.3°(0.41), 59.1°(0.12), 64.4°(0.07), 69.4°(0.06), 71.9°(0.05), 76.7°(0.16), 79.1°(0.14), 88.4°(0.11).
Generate atomic structure descri... | JVASP-125895 | 5.42 5.42 5.42
90 90 90
K 0.000 0.500 0.500
K 0.500 0.000 0.500
K 0.500 0.500 0.000
Te 0.000 0.000 0.000 |
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