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: ErPt.
The XRD pattern shows main peaks at: 20.5°(0.14), 28.7°(0.18), 32.6°(0.72), 34.9°(0.46), 36.6°(1.0), 40.5°(0.97), 42.3°(0.2), 47.2°(0.11), 54.4°(0.26), 55.5°(0.29), 59.9°(0.14), 64.6°(0.15), 67.8°(0.07), 68.4°(0.18), 70.8°(0.38), 72.9°(0.09), 73.4°(0.23), 77.3°(0.08), 79.0°(0.17), 81.9°(0... | JVASP-150261 | 4.48 5.53 6.95
90 90 90
Er 0.750 0.857 0.182
Er 0.250 0.357 0.318
Er 0.250 0.143 0.818
Er 0.750 0.643 0.682
Pt 0.750 0.340 0.045
Pt 0.250 0.840 0.455
Pt 0.250 0.660 0.955
Pt 0.750 0.160 0.545 |
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°(0.97), 31.0°(0.2), 36.0°(0.41), 38.3°(0.17), 41.0°(0.19), 48.3°(0.14), 50.0°(0.13), 51.3°(0.26), 53.4°(0.29), 53.7°(0.2), 61.2°(0.13), 61.7°(0.12), 64.2°(0.22), 64.5°(0.23), 67.6°(0.... | JVASP-152456 | 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 0.894 0.783 0.435
O 0.894 0.217 0.065
O 0.106 0.217 0.565
O 0.106 0.783 0.935
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: SiO2.
The XRD pattern shows main peaks at: 15.6°(0.22), 19.6°(1.0), 20.1°(0.26), 21.7°(0.15), 22.4°(0.3), 24.5°(0.32), 25.7°(0.23), 26.7°(0.08), 28.3°(0.54), 31.5°(0.14), 32.8°(0.22), 33.3°(0.33), 36.5°(0.17), 37.8°(0.2), 38.1°(0.12), 40.1°(0.24), 43.9°(0.07), 50.3°(0.07), 55.4°(0.06), 73.2°(0.... | JVASP-34636 | 5.13 5.51 5.88
96 99 117
Si 0.828 0.503 0.397
Si -0.005 0.065 0.473
Si 0.529 0.270 0.911
Si 0.131 0.769 0.083
O 0.403 0.942 0.951
O 0.029 0.994 0.200
O 0.776 0.207 0.466
O 0.550 0.432 0.170
O 0.160 0.632 0.318
O 0.311 0.268 0.675
O 0.842 0.768 0.566
O 0.879 0.477 0.889 |
Below is a description of a material. | The chemical formula is: LiAl2Ni.
The XRD pattern shows main peaks at: 26.3°(0.65), 43.6°(1.0), 51.7°(0.25), 63.4°(0.16), 69.9°(0.1), 80.1°(0.31), 86.1°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-188078 | 4.15 4.15 4.15
60 60 60
Ni 0.500 0.500 0.500
Al 0.250 0.250 0.250
Al 0.750 0.750 0.750
Li 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: MoWC2.
The XRD pattern shows main peaks at: 17.5°(0.17), 31.5°(0.4), 35.4°(1.0), 36.2°(0.06), 48.1°(0.98), 63.6°(0.22), 65.7°(0.07), 72.7°(0.23), 74.9°(0.11), 76.9°(0.22), 83.5°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-103447 | 2.84 2.93 5.07
90 90 90
Mo 0.500 0.500 0.166
W 0.500 0.000 0.667
C 0.000 0.000 0.999
C 0.000 0.500 0.501 |
Below is a description of a material. | The chemical formula is: NdMgPd.
The XRD pattern shows main peaks at: 13.4°(0.09), 21.7°(0.12), 23.4°(0.3), 27.0°(0.22), 32.1°(0.76), 34.9°(1.0), 36.0°(0.23), 41.0°(0.27), 42.4°(0.24), 44.2°(0.21), 47.7°(0.1), 49.8°(0.18), 54.9°(0.22), 58.3°(0.1), 61.9°(0.16), 65.8°(0.21), 68.8°(0.13), 75.2°(0.1), 75.7°(0.13).
Generate... | JVASP-168727 | 4.10 7.62 7.62
120 90 90
Nd 0.000 0.414 0.414
Nd -0.000 0.000 0.586
Nd -0.000 0.586 0.000
Mg 0.500 0.760 0.760
Mg 0.500 0.000 0.240
Mg 0.500 0.240 0.000
Pd 0.500 0.667 0.333
Pd 0.500 0.333 0.667
Pd 0.000 -0.000 -0.000 |
Below is a description of a material. | The chemical formula is: MgCrO2.
The XRD pattern shows main peaks at: 14.5°(1.0), 15.6°(0.29), 21.4°(0.42), 23.2°(0.41), 24.7°(0.22), 29.3°(0.42), 31.5°(0.16), 32.4°(0.66), 33.4°(0.22), 35.0°(1.0), 37.7°(0.27), 39.0°(0.25), 41.2°(0.23), 41.8°(0.17), 43.7°(0.17), 49.4°(0.52), 50.9°(0.61), 59.2°(0.31), 62.0°(0.29), 63.8°... | JVASP-9530 | 2.92 8.47 8.44
84 80 80
Mg 0.650 0.936 0.763
Mg 0.354 0.084 0.209
Mg 0.925 0.292 0.858
Mg 0.079 0.728 0.114
Cr 0.372 0.822 0.435
Cr 0.789 0.617 0.805
Cr 0.215 0.403 0.167
Cr 0.632 0.198 0.537
O 0.189 0.236 0.386
O 0.632 0.571 0.166
O 0.373 0.449 0.806
O 0.815 0.784 0.585
O 0.918 0.908 0.256
O 0.167 0.788 0.879
O 0.086 ... |
Below is a description of a material. | The chemical formula is: LuInPt.
The XRD pattern shows main peaks at: 23.4°(0.12), 27.3°(0.09), 33.5°(0.8), 36.2°(1.0), 41.1°(0.5), 43.6°(0.33), 48.3°(0.22), 49.9°(0.1), 56.0°(0.09), 61.8°(0.11), 65.3°(0.26), 66.7°(0.33), 76.7°(0.12), 82.1°(0.08).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-56334 | 7.60 7.60 3.77
90 90 120
Lu -0.000 0.597 0.500
Lu 0.597 -0.000 0.500
Lu 0.403 0.403 0.500
In -0.000 0.265 0.000
In 0.265 -0.000 0.000
In 0.735 0.735 0.000
Pt 0.000 0.000 0.500
Pt 0.667 0.333 0.000
Pt 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: HoGa3Ru.
The XRD pattern shows main peaks at: 19.6°(0.09), 27.9°(0.09), 31.2°(0.14), 34.3°(0.09), 39.8°(1.0), 42.4°(0.06), 44.8°(0.06), 57.6°(0.14), 59.5°(0.06), 65.2°(0.09), 72.3°(0.25), 85.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-154438 | 6.40 6.40 6.40
90 90 90
Ho 0.000 0.500 0.500
Ho 0.500 0.000 0.500
Ho 0.500 0.500 0.000
Ga 0.500 0.500 0.500
Ga 0.212 0.212 0.212
Ga 0.788 0.788 0.212
Ga 0.788 0.212 0.788
Ga 0.212 0.788 0.788
Ga 0.212 0.212 0.788
Ga 0.788 0.788 0.788
Ga 0.212 0.788 0.212
Ga 0.788 0.212 0.212
Ru 0.500 0.000 0.000
Ru 0.000 0.500 0.000
Ru... |
Below is a description of a material. | The chemical formula is: NpP3.
The XRD pattern shows main peaks at: 18.9°(0.46), 25.5°(1.0), 33.1°(0.4), 34.3°(0.29), 38.4°(0.17), 39.5°(0.15), 42.2°(0.71), 48.4°(0.29), 52.4°(0.13), 54.7°(0.33), 56.4°(0.12), 66.9°(0.19), 69.4°(0.11), 70.2°(0.09), 79.8°(0.15), 84.7°(0.1).
Generate atomic structure description with latt... | JVASP-30446 | 5.42 5.42 5.22
90 90 120
Np 0.667 0.333 0.250
Np 0.333 0.667 0.750
P 0.817 0.183 0.750
P 0.183 0.366 0.250
P 0.634 0.817 0.250
P 0.183 0.817 0.250
P 0.817 0.634 0.750
P 0.366 0.183 0.750 |
Below is a description of a material. | The chemical formula is: NaBe2Ru.
The XRD pattern shows main peaks at: 12.6°(1.0), 25.3°(0.2), 31.9°(0.16), 34.4°(0.55), 38.4°(0.12), 41.1°(0.36), 45.7°(0.19), 47.6°(0.14), 50.7°(0.12), 52.9°(0.1), 61.1°(0.13), 62.2°(0.11), 66.6°(0.06), 77.1°(0.1), 79.5°(0.05), 81.3°(0.09), 88.2°(0.05).
Generate atomic structure descri... | JVASP-74512 | 2.81 2.81 7.04
90 90 90
Na 0.000 0.000 0.495
Be 0.000 0.000 0.010
Be 0.500 0.500 0.158
Ru 0.500 0.500 0.838 |
Below is a description of a material. | The chemical formula is: BaSiC.
The XRD pattern shows main peaks at: 21.7°(1.0), 22.3°(0.55), 26.4°(1.0), 34.8°(0.68), 37.7°(0.36), 38.8°(0.45), 43.9°(0.34), 44.2°(0.35), 45.5°(0.05), 53.4°(0.06), 54.3°(0.12), 55.2°(0.31), 59.5°(0.13), 60.5°(0.09), 61.3°(0.27), 66.2°(0.21), 68.7°(0.08), 74.2°(0.17).
Generate atomic str... | JVASP-36413 | 4.78 4.78 5.22
117 117 90
Ba 0.992 0.992 0.984
Si 0.416 0.416 0.831
C 0.630 0.630 0.260 |
Below is a description of a material. | The chemical formula is: ZrTiAu2.
The XRD pattern shows main peaks at: 15.1°(0.66), 29.5°(0.43), 30.4°(0.46), 36.5°(1.0), 37.6°(0.43), 38.9°(0.21), 39.7°(0.29), 40.8°(0.12), 42.9°(0.18), 48.2°(0.51), 49.1°(0.23), 50.2°(0.11), 55.2°(0.14), 65.0°(0.08), 67.2°(0.17), 73.4°(0.08), 75.5°(0.14), 77.6°(0.11).
Generate atomic ... | JVASP-80252 | 11.75 6.50 6.50
43 25 25
Zr 0.500 -0.000 -0.000
Ti 0.000 0.000 0.000
Au 0.781 0.000 0.000
Au 0.219 -0.000 -0.000 |
Below is a description of a material. | The chemical formula is: EuZn2Sn2.
The XRD pattern shows main peaks at: 28.1°(0.12), 29.2°(0.05), 30.6°(0.49), 32.2°(1.0), 40.2°(0.55), 42.3°(0.17), 44.0°(0.32), 51.3°(0.25), 58.1°(0.2), 61.1°(0.26), 67.1°(0.06), 68.0°(0.24), 74.4°(0.06), 75.7°(0.07), 81.2°(0.06), 86.7°(0.06), 89.3°(0.09).
Generate atomic structure des... | JVASP-99259 | 4.49 4.49 11.56
90 90 90
Eu 0.750 0.750 0.255
Eu 0.250 0.250 0.745
Zn 0.250 0.750 0.000
Zn 0.750 0.250 0.000
Zn 0.250 0.250 0.358
Zn 0.750 0.750 0.642
Sn 0.750 0.250 0.500
Sn 0.250 0.750 0.500
Sn 0.250 0.250 0.138
Sn 0.750 0.750 0.862 |
Below is a description of a material. | The chemical formula is: VH.
The XRD pattern shows main peaks at: 35.7°(1.0), 51.4°(0.68), 64.1°(0.2), 75.6°(0.1), 86.5°(0.25).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-122949 | 2.52 2.52 2.52
90 90 90
V 0.500 0.500 0.500
H 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Li2MgSb.
The XRD pattern shows main peaks at: 22.2°(1.0), 25.7°(0.34), 36.7°(0.73), 43.3°(0.52), 45.3°(0.09), 52.8°(0.12), 66.0°(0.23).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-110219 | 4.90 4.90 4.90
60 60 60
Li 0.500 0.500 0.500
Li 0.250 0.250 0.250
Mg 0.750 0.750 0.750
Sb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BaCuBi.
The XRD pattern shows main peaks at: 18.6°(0.13), 23.5°(0.27), 28.6°(1.0), 35.6°(0.1), 37.7°(0.69), 42.3°(0.09), 44.9°(0.06), 48.0°(0.23), 54.4°(0.38), 62.5°(0.2), 68.0°(0.1), 80.5°(0.18), 87.5°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-8738 | 4.78 4.78 9.53
90 90 120
Ba 0.000 0.000 0.500
Ba 0.000 0.000 0.000
Cu 0.667 0.333 0.250
Cu 0.333 0.667 0.750
Bi 0.333 0.667 0.250
Bi 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: LaNbPO.
The XRD pattern shows main peaks at: 19.1°(0.17), 24.0°(0.34), 28.9°(0.25), 29.3°(1.0), 32.7°(0.63), 36.9°(0.44), 44.8°(0.46), 49.1°(0.12), 50.7°(0.5), 51.4°(0.09), 54.4°(0.42), 59.1°(0.07), 65.2°(0.15), 68.6°(0.09), 73.0°(0.14), 74.9°(0.13), 77.3°(0.08), 86.9°(0.2).
Generate atomic str... | JVASP-159737 | 4.05 4.05 9.27
90 90 90
La 0.250 0.250 0.134
La 0.750 0.750 0.866
Nb 0.750 0.250 0.500
Nb 0.250 0.750 0.500
P 0.750 0.750 0.324
P 0.250 0.250 0.676
O 0.750 0.250 0.000
O 0.250 0.750 0.000 |
Below is a description of a material. | The chemical formula is: Ba4HoRu3O12.
The XRD pattern shows main peaks at: 18.4°(0.09), 27.6°(0.56), 30.3°(1.0), 35.3°(0.16), 41.4°(0.36), 43.2°(0.08), 47.0°(0.13), 52.1°(0.2), 53.8°(0.2), 63.0°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-57598 | 10.34 10.34 10.34
33 33 33
Ba 0.714 0.714 0.714
Ba 0.286 0.286 0.286
Ba 0.129 0.129 0.129
Ba 0.871 0.871 0.871
Ho 0.000 0.000 0.000
Ru 0.413 0.413 0.413
Ru 0.500 0.500 0.500
Ru 0.587 0.587 0.587
O 0.387 0.853 0.387
O 0.781 0.308 0.781
O 0.219 0.692 0.219
O 0.692 0.219 0.219
O 0.781 0.781 0.308
O 0.613 0.147 0.613
O 0.6... |
Below is a description of a material. | The chemical formula is: NaPdS.
The XRD pattern shows main peaks at: 11.5°(1.0), 23.1°(0.15), 31.9°(0.71), 34.0°(0.31), 35.0°(0.25), 39.8°(0.16), 45.7°(0.25), 47.3°(0.16), 48.1°(0.4), 51.8°(0.07), 58.2°(0.09), 58.9°(0.2), 66.6°(0.07), 67.9°(0.1), 75.8°(0.1), 77.0°(0.06), 77.6°(0.09), 86.3°(0.14).
Generate atomic struct... | JVASP-118790 | 2.81 2.81 7.69
90 90 90
Na 0.000 0.000 0.340
Pd 0.000 0.000 0.696
S 0.000 0.000 -0.004 |
Below is a description of a material. | The chemical formula is: Ba2LaTaO6.
The XRD pattern shows main peaks at: 29.2°(1.0), 41.5°(0.35), 51.7°(0.38), 60.1°(0.1), 60.5°(0.15), 68.3°(0.1), 76.2°(0.05), 83.6°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-164286 | 6.12 6.19 8.66
90 90 90
Ba 0.507 0.006 0.748
Ba 0.993 0.506 0.248
Ba 0.007 0.494 0.752
Ba 0.493 0.994 0.252
La 0.000 -0.000 0.000
La 0.500 0.500 0.500
Ta 0.500 0.500 0.000
Ta 0.000 -0.000 0.500
O 0.995 0.932 0.727
O 0.741 0.284 0.963
O 0.278 0.264 0.963
O 0.241 0.216 0.537
O 0.778 0.236 0.537
O 0.222 0.764 0.463
O 0.00... |
Below is a description of a material. | The chemical formula is: ZrZnCu2.
The XRD pattern shows main peaks at: 41.1°(1.0), 59.5°(0.16), 74.8°(0.34), 89.1°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-16503 | 4.40 4.40 4.40
60 60 60
Zr 0.000 0.000 0.000
Zn 0.500 0.500 0.500
Cu 0.250 0.250 0.250
Cu 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Tm2AgPb.
The XRD pattern shows main peaks at: 34.6°(1.0), 49.7°(0.17), 62.0°(0.37), 73.0°(0.11), 83.3°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-161226 | 5.19 5.19 5.19
60 60 60
Tm 0.000 0.000 0.000
Tm 0.500 0.500 0.500
Ag 0.250 0.250 0.250
Pb 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: BeTl2Cu.
The XRD pattern shows main peaks at: 10.3°(0.13), 20.6°(0.24), 30.5°(1.0), 31.1°(0.34), 35.6°(0.55), 41.0°(0.42), 42.8°(0.13), 46.3°(0.12), 51.6°(0.24), 52.4°(0.32), 59.4°(0.14), 61.5°(0.05), 68.2°(0.2), 68.6°(0.15), 69.2°(0.09), 71.2°(0.15), 82.5°(0.13), 83.7°(0.06).
Generate atomic s... | JVASP-71410 | 3.11 3.11 8.62
90 90 90
Be 0.000 0.000 0.595
Tl 0.000 0.000 0.936
Tl 0.500 0.500 0.311
Cu 0.500 0.500 0.658 |
Below is a description of a material. | The chemical formula is: Mn6O5F7.
The XRD pattern shows main peaks at: 25.8°(1.0), 28.0°(0.88), 34.9°(0.45), 38.4°(0.1), 39.3°(0.11), 40.6°(0.08), 41.2°(0.08), 51.6°(0.35), 52.0°(0.16), 53.0°(0.18), 53.9°(0.25), 54.6°(0.17), 57.8°(0.15), 60.7°(0.19), 67.0°(0.24), 67.8°(0.12), 68.6°(0.05).
Generate atomic structure desc... | JVASP-112457 | 4.69 5.63 7.69
85 86 86
Mn 0.516 0.480 0.001
Mn 0.529 0.856 0.678
Mn 0.482 0.181 0.332
Mn 0.994 0.324 0.672
Mn 0.026 0.655 0.327
Mn 0.967 0.005 0.994
O 0.310 0.458 0.223
O 0.298 0.136 0.558
O 0.706 0.532 0.782
O 0.700 0.204 0.105
O 0.821 0.048 0.775
F 0.794 0.380 0.435
F 0.776 0.697 0.098
F 0.698 0.878 0.415
F 0.281 0.... |
Below is a description of a material. | The chemical formula is: MnN2Cl4.
The XRD pattern shows main peaks at: 12.0°(1.0), 20.1°(0.98), 27.3°(0.22), 29.9°(0.05), 36.4°(0.31), 38.9°(0.53), 40.9°(0.18), 44.2°(0.22), 47.2°(0.13), 49.2°(0.07), 54.4°(0.29), 56.3°(0.15), 64.5°(0.1), 68.9°(0.14).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-35499 | 4.63 4.63 8.10
106 106 90
Mn 0.000 0.000 0.000
N 0.344 0.344 0.688
N 0.656 0.656 0.312
Cl 0.148 0.148 0.295
Cl 0.852 0.852 0.705
Cl 0.000 0.500 0.000
Cl 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Y2Mg.
The XRD pattern shows main peaks at: 5.3°(0.28), 10.6°(0.06), 15.9°(0.13), 29.4°(0.29), 33.6°(1.0), 52.2°(0.18), 63.5°(0.14), 86.6°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-94383 | 3.50 3.50 16.76
90 90 120
Y 0.333 0.667 0.500
Y 0.000 0.000 0.329
Y 0.000 0.000 0.000
Y 0.000 0.000 0.671
Mg 0.333 0.667 0.164
Mg 0.333 0.667 0.836 |
Below is a description of a material. | The chemical formula is: Pr.
The XRD pattern shows main peaks at: 29.7°(1.0), 34.4°(0.52), 49.4°(0.34), 58.7°(0.42), 61.6°(0.09), 72.5°(0.06), 80.3°(0.12), 82.8°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-104546 | 3.69 3.69 9.03
90 90 120
Pr 0.334 0.000 0.667
Pr 0.000 0.334 0.333
Pr 0.666 0.666 0.000 |
Below is a description of a material. | The chemical formula is: LiBi3P2O10.
The XRD pattern shows main peaks at: 14.4°(0.77), 16.6°(0.47), 19.3°(0.4), 22.9°(0.79), 24.3°(0.47), 25.6°(0.35), 27.4°(1.0), 28.1°(0.98), 29.4°(0.84), 32.6°(0.44), 33.6°(0.55), 34.2°(0.57), 37.5°(0.31), 41.2°(0.28), 42.5°(0.32), 43.5°(0.27), 45.8°(0.3), 47.6°(0.25), 52.1°(0.21), 53... | JVASP-166511 | 6.68 7.20 5.58
62 99 113
Li 0.497 0.913 0.884
Bi 0.817 0.252 0.326
Bi 0.596 0.649 0.592
Bi 0.009 -0.006 0.015
P 0.072 0.591 0.656
P 0.377 0.330 0.304
O 0.308 0.764 0.595
O 0.963 0.580 0.886
O 0.722 0.985 0.180
O 0.072 0.360 0.704
O 0.488 0.236 0.580
O 0.751 0.930 0.726
O 0.400 0.575 0.223
O 0.131 0.178 0.320
O 0.488 0.... |
Below is a description of a material. | The chemical formula is: Mg2BeW.
The XRD pattern shows main peaks at: 18.7°(1.0), 26.6°(0.28), 30.8°(0.1), 36.3°(0.42), 38.0°(0.35), 41.1°(0.53), 42.7°(0.28), 49.7°(0.11), 53.6°(0.26), 54.8°(0.11), 58.5°(0.05), 62.0°(0.06), 64.2°(0.07), 67.5°(0.12), 70.8°(0.25), 71.9°(0.06), 77.0°(0.09), 80.2°(0.15), 89.3°(0.06).
Gener... | JVASP-74356 | 4.73 4.73 2.91
90 90 90
Mg 0.500 0.000 0.000
Mg 0.000 0.500 0.000
Be 0.000 0.000 0.500
W 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: AcZn2In.
The XRD pattern shows main peaks at: 21.0°(0.11), 24.3°(0.21), 34.6°(1.0), 42.8°(0.06), 49.8°(0.19), 62.1°(0.39), 73.1°(0.12), 83.5°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-105116 | 5.18 5.18 5.18
60 59 59
Ac 0.000 0.000 0.000
Zn 0.750 0.750 0.750
Zn 0.250 0.250 0.250
In 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Sm4Mg3Co2.
The XRD pattern shows main peaks at: 11.4°(0.42), 13.8°(0.62), 22.9°(0.44), 23.7°(0.87), 31.0°(0.54), 32.6°(0.37), 33.2°(0.9), 33.8°(1.0), 34.7°(0.19), 35.4°(0.25), 36.8°(0.28), 38.4°(0.26), 39.4°(0.62), 40.8°(0.35), 48.5°(0.4), 49.8°(0.16), 54.8°(0.16), 57.4°(0.2), 58.7°(0.2), 61.9°... | JVASP-55023 | 7.54 3.75 8.23
90 109 90
Sm 0.603 0.500 0.822
Sm 0.096 0.500 0.724
Sm 0.397 0.500 0.178
Sm 0.904 0.500 0.276
Mg 0.705 0.000 0.498
Mg 0.000 0.000 0.000
Mg 0.295 0.000 0.502
Co 0.652 0.000 0.109
Co 0.348 0.000 0.891 |
Below is a description of a material. | The chemical formula is: CeSi2Au2.
The XRD pattern shows main peaks at: 17.4°(0.24), 22.2°(0.09), 29.0°(0.1), 33.5°(0.11), 34.0°(1.0), 35.3°(0.18), 41.4°(0.33), 45.3°(0.1), 46.3°(0.14), 54.3°(0.05), 55.6°(0.18), 60.1°(0.11), 62.6°(0.15), 70.8°(0.22), 71.6°(0.09), 79.0°(0.06), 89.2°(0.08).
Generate atomic structure desc... | JVASP-63849 | 5.94 5.94 5.94
136 136 62
Ce 0.000 0.000 0.000
Si 0.385 0.385 -0.000
Si 0.615 0.615 -0.000
Au 0.750 0.250 0.500
Au 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: GaCo.
The XRD pattern shows main peaks at: 37.3°(0.29), 44.8°(1.0), 49.0°(0.16), 63.1°(0.12), 67.2°(0.18), 84.4°(0.14), 87.5°(0.18), 88.7°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-129154 | 2.79 2.79 3.72
90 90 119
Ga 0.333 0.667 0.250
Co 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: CaSmMgNbO6.
The XRD pattern shows main peaks at: 19.3°(0.43), 19.8°(0.43), 25.3°(0.15), 31.4°(0.26), 32.2°(1.0), 32.7°(0.28), 33.5°(0.08), 35.5°(0.06), 37.4°(0.11), 38.2°(0.25), 41.5°(0.05), 46.0°(0.3), 46.3°(0.2), 47.5°(0.1), 52.3°(0.16), 56.4°(0.12), 57.0°(0.12), 58.0°(0.16), 62.8°(0.07), 67.... | JVASP-140460 | 5.70 5.47 9.53
55 90 90
Ca 0.197 0.736 0.751
Ca 0.803 0.736 0.251
Sm 0.314 0.268 0.247
Sm 0.686 0.268 0.747
Mg 0.246 0.502 0.500
Mg 0.754 0.502 1.000
Nb 0.757 0.001 0.499
Nb 0.243 0.001 0.999
O 0.213 0.861 0.246
O 0.787 0.861 0.746
O 0.447 0.343 0.951
O 0.553 0.343 0.451
O 0.056 0.646 0.053
O 0.050 0.245 0.443
O 0.462 ... |
Below is a description of a material. | The chemical formula is: Al2I.
The XRD pattern shows main peaks at: 15.0°(0.3), 20.0°(1.0), 24.0°(0.6), 28.4°(0.14), 29.3°(0.3), 30.2°(0.29), 31.5°(0.66), 38.3°(0.33), 39.0°(0.27), 40.7°(0.27), 42.6°(0.18), 47.8°(0.32), 49.5°(0.23), 53.7°(0.13), 55.3°(0.08), 58.4°(0.08), 65.7°(0.12), 66.4°(0.08), 67.1°(0.09), 68.4°(0.0... | JVASP-136878 | 6.38 3.70 4.78
90 68 90
Al -0.099 0.000 -0.019
Al 0.032 0.000 0.416
I 0.467 0.000 0.003 |
Below is a description of a material. | The chemical formula is: Tb2Te3.
The XRD pattern shows main peaks at: 12.9°(0.16), 21.1°(0.06), 29.0°(1.0), 41.5°(0.58), 51.4°(0.13), 68.1°(0.11), 75.6°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-119415 | 14.45 13.78 7.54
79 69 30
Tb 0.333 0.333 0.167
Tb 0.167 0.167 0.333
Tb 0.917 0.917 0.083
Tb 0.083 0.083 0.917
Tb 1.000 1.000 0.500
Tb 0.500 0.500 1.000
Tb 0.250 0.250 0.750
Tb 0.750 0.750 0.250
Te 0.418 0.915 0.584
Te 0.584 0.082 0.418
Te 0.168 0.666 0.335
Te 0.335 0.832 0.168
Te 0.832 0.335 0.666
Te 0.504 0.996 0.996
... |
Below is a description of a material. | The chemical formula is: Sc2BeCl.
The XRD pattern shows main peaks at: 16.9°(0.11), 25.3°(0.27), 34.1°(0.37), 35.1°(0.12), 38.1°(1.0), 48.6°(0.22), 55.6°(0.06), 60.7°(0.21), 63.7°(0.2), 71.2°(0.06), 81.4°(0.1), 83.8°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-68748 | 5.89 5.89 5.89
142 142 53
Sc 0.000 0.000 0.000
Sc 0.250 0.750 0.500
Be 0.500 0.500 0.000
Cl 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: AuO7.
The XRD pattern shows main peaks at: 18.4°(1.0), 20.0°(0.96), 23.5°(0.4), 24.8°(0.93), 25.7°(0.48), 29.4°(0.41), 30.6°(0.49), 32.8°(0.22), 35.7°(0.92), 37.2°(0.26), 37.6°(0.32), 38.7°(0.27), 40.2°(0.2), 40.7°(0.22), 44.5°(0.18), 44.9°(0.17), 45.4°(0.23), 50.4°(0.17), 51.2°(0.22), 53.0°(0.... | JVASP-124543 | 4.09 5.43 5.47
62 81 67
Au 0.452 0.446 -0.253
O -0.312 0.135 0.613
O 0.138 0.674 0.342
O 0.804 0.760 0.340
O 0.777 0.227 0.138
O 0.198 0.778 0.855
O 0.112 0.134 0.139
O 0.831 0.846 0.826 |
Below is a description of a material. | The chemical formula is: CuTcRh6.
The XRD pattern shows main peaks at: 41.0°(1.0), 47.7°(0.45), 69.7°(0.26), 84.2°(0.22), 88.9°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-189917 | 3.81 3.81 7.63
90 90 90
Cu -0.000 0.000 0.000
Tc -0.000 0.000 0.500
Rh 0.500 0.500 0.000
Rh 0.500 0.500 0.500
Rh 0.500 0.000 0.253
Rh 0.500 -0.000 0.747
Rh 0.000 0.500 0.253
Rh -0.000 0.500 0.747 |
Below is a description of a material. | The chemical formula is: Ti2F.
The XRD pattern shows main peaks at: 21.9°(0.23), 36.6°(0.17), 38.5°(1.0), 43.1°(0.47), 54.2°(0.28), 59.1°(0.15), 69.7°(0.13), 72.8°(0.16), 81.3°(0.08), 82.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-128741 | 4.68 4.68 2.46
90 90 120
Ti 0.667 0.333 0.500
Ti 0.333 0.667 0.500
F 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: TiN.
The XRD pattern shows main peaks at: 27.2°(1.0), 31.4°(0.43), 42.0°(0.37), 45.0°(0.46), 53.4°(0.52), 56.2°(0.11), 65.5°(0.13), 72.3°(0.19), 74.7°(0.17), 80.9°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-114361 | 2.85 2.85 3.27
90 90 90
Ti 0.500 0.500 0.000
N 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Li4UO5.
The XRD pattern shows main peaks at: 18.7°(0.81), 24.0°(1.0), 26.5°(0.41), 36.1°(0.51), 37.8°(0.13), 40.6°(0.13), 42.5°(0.34), 45.1°(0.2), 49.2°(0.16), 53.3°(0.12), 54.6°(0.06), 60.3°(0.15), 61.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-57202 | 4.44 5.25 5.25
79 64 64
Li 0.817 0.763 0.603
Li 0.580 0.603 0.237
Li 0.183 0.237 0.397
Li 0.420 0.397 0.763
U 0.000 0.000 0.000
O 0.913 0.377 0.797
O 0.087 0.623 0.203
O 0.710 0.203 0.377
O 0.290 0.797 0.623
O 0.500 0.000 -0.000 |
Below is a description of a material. | The chemical formula is: CoAs5.
The XRD pattern shows main peaks at: 25.3°(0.1), 29.8°(0.05), 33.3°(1.0), 38.5°(0.09), 44.9°(0.31), 50.6°(0.33), 52.2°(0.09), 57.3°(0.05), 61.9°(0.16), 69.9°(0.08), 83.9°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-128832 | 3.61 3.61 10.58
90 90 120
Co 0.333 0.667 0.902
As 0.000 0.000 0.806
As 0.000 0.000 0.212
As 0.667 0.333 0.070
As 0.667 0.333 0.572
As 0.333 0.667 0.437 |
Below is a description of a material. | The chemical formula is: CePt5.
The XRD pattern shows main peaks at: 19.0°(0.34), 27.6°(0.09), 33.2°(0.16), 38.5°(0.28), 39.0°(1.0), 40.4°(0.33), 43.7°(0.56), 45.0°(0.08), 53.3°(0.08), 57.1°(0.17), 63.2°(0.25), 69.7°(0.21), 72.6°(0.16), 75.8°(0.11), 83.8°(0.25), 86.0°(0.08).
Generate atomic structure description with l... | JVASP-149573 | 5.40 5.40 4.46
90 90 119
Ce 0.000 0.000 0.000
Pt 0.667 0.333 0.000
Pt 0.333 0.667 0.000
Pt 0.000 0.500 0.500
Pt 0.500 0.500 0.500
Pt 0.500 -0.000 0.500 |
Below is a description of a material. | The chemical formula is: HoSn2.
The XRD pattern shows main peaks at: 26.0°(0.05), 32.8°(0.2), 33.3°(1.0), 39.0°(0.06), 41.0°(0.16), 41.6°(0.15), 53.5°(0.11), 54.0°(0.1), 58.9°(0.1), 59.9°(0.1), 69.9°(0.17), 70.7°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-149292 | 8.47 8.47 4.34
90 90 149
Ho 0.099 0.901 0.250
Ho 0.901 0.099 0.750
Sn 0.436 0.564 0.250
Sn 0.564 0.436 0.750
Sn 0.749 0.251 0.250
Sn 0.251 0.749 0.750 |
Below is a description of a material. | The chemical formula is: NbAs.
The XRD pattern shows main peaks at: 26.6°(0.14), 30.2°(0.17), 34.3°(0.46), 39.6°(1.0), 46.4°(0.39), 52.4°(0.26), 61.0°(0.16), 61.7°(0.08), 64.2°(0.15), 72.6°(0.2), 77.4°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-20376 | 3.49 3.49 6.40
105 105 89
Nb 0.749 0.249 0.499
Nb 0.999 0.999 0.999
As 0.168 0.668 0.335
As 0.418 0.418 0.835 |
Below is a description of a material. | The chemical formula is: Ca2BeFe.
The XRD pattern shows main peaks at: 17.7°(0.37), 31.6°(0.18), 35.7°(0.52), 36.5°(1.0), 40.1°(0.1), 48.5°(0.11), 51.4°(0.17), 53.6°(0.08), 64.7°(0.34), 66.1°(0.16), 75.7°(0.05), 77.5°(0.09), 86.7°(0.07), 87.1°(0.07).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-74660 | 5.02 5.02 3.42
90 90 90
Ca 0.500 0.000 0.000
Ca 0.000 0.500 0.000
Be 0.000 0.000 0.500
Fe 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: V3ReB4.
The XRD pattern shows main peaks at: 10.9°(1.0), 21.8°(0.27), 29.0°(0.12), 29.9°(0.12), 31.1°(0.48), 31.9°(0.2), 33.0°(0.1), 36.6°(0.14), 37.3°(0.65), 42.2°(0.09), 43.7°(0.75), 44.5°(0.63), 45.1°(0.07), 48.0°(0.12), 54.6°(0.28), 60.2°(0.11), 62.1°(0.1), 71.1°(0.09), 73.0°(0.35), 79.6°(0... | JVASP-105353 | 2.99 3.07 8.14
90 90 90
V 0.000 0.500 0.646
V 0.500 0.500 0.360
V 0.500 0.000 0.851
Re 0.000 0.000 0.152
B 0.000 0.000 0.443
B 0.000 0.500 0.929
B 0.500 0.500 0.054
B 0.500 0.000 0.565 |
Below is a description of a material. | The chemical formula is: BSbO3.
The XRD pattern shows main peaks at: 19.9°(0.52), 22.1°(1.0), 25.7°(0.48), 27.1°(0.79), 29.9°(0.75), 31.0°(0.51), 32.4°(0.32), 34.3°(0.14), 38.0°(0.19), 39.8°(0.22), 41.6°(0.11), 42.6°(0.13), 43.8°(0.17), 45.0°(0.16), 45.4°(0.21), 46.1°(0.3), 46.6°(0.24), 52.5°(0.13), 52.9°(0.23), 62.1°(... | JVASP-50826 | 4.81 6.42 6.21
92 80 45
B 0.261 0.995 0.713
B 0.739 0.005 0.287
Sb 0.345 0.415 0.746
Sb 0.655 0.585 0.254
O 0.396 0.736 0.595
O 0.536 0.002 0.724
O 0.856 0.237 0.823
O 0.144 0.763 0.177
O 0.464 -0.002 0.276
O 0.604 0.264 0.405 |
Below is a description of a material. | The chemical formula is: Mn6GaGe.
The XRD pattern shows main peaks at: 40.5°(0.24), 43.6°(0.28), 46.3°(1.0), 61.0°(0.13), 73.7°(0.14), 82.0°(0.16), 89.7°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-99961 | 5.14 5.14 4.15
90 90 120
Mn 0.679 0.839 0.000
Mn 0.161 0.839 0.000
Mn 0.161 0.321 0.000
Mn 0.318 0.159 0.500
Mn 0.841 0.159 0.500
Mn 0.841 0.682 0.500
Ga 0.333 0.667 0.500
Ge 0.667 0.333 0.000 |
Below is a description of a material. | The chemical formula is: KRb2Na.
The XRD pattern shows main peaks at: 8.0°(0.13), 15.5°(0.16), 19.3°(0.97), 22.2°(0.67), 24.0°(1.0), 25.2°(0.2), 27.6°(0.15), 30.2°(0.27), 37.8°(0.47), 42.7°(0.23), 47.8°(0.08), 49.1°(0.13), 50.1°(0.12), 60.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-85074 | 22.05 11.66 11.66
23 19 19
K 0.500 0.000 -0.000
Rb 0.823 0.000 -0.000
Rb 0.177 -0.000 0.000
Na 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: AlBO4.
The XRD pattern shows main peaks at: 22.4°(0.1), 28.8°(0.49), 29.3°(0.21), 34.6°(0.21), 37.1°(0.22), 41.5°(0.2), 45.9°(1.0), 47.4°(0.28), 55.1°(0.15), 56.7°(0.34), 59.7°(0.16), 60.7°(0.16), 63.7°(0.09), 65.5°(0.08), 73.0°(0.12), 78.5°(0.19), 80.4°(0.18).
Generate atomic structure descrip... | JVASP-114891 | 4.04 4.04 3.05
90 90 100
Al 0.000 0.000 0.020
B 0.500 0.500 0.322
O 0.298 0.702 0.064
O 0.761 0.761 0.517
O 0.702 0.298 0.064
O 0.239 0.239 0.517 |
Below is a description of a material. | The chemical formula is: MnZnFe4O8.
The XRD pattern shows main peaks at: 18.2°(0.07), 30.0°(0.3), 35.3°(1.0), 36.9°(0.08), 42.9°(0.18), 56.7°(0.33), 62.3°(0.44).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-133065 | 5.96 5.96 5.96
90 60 120
Mn 0.000 0.000 0.000
Zn 0.500 0.750 0.750
Fe 0.749 0.375 0.876
Fe 0.251 0.375 0.375
Fe 0.251 0.876 0.375
Fe 0.749 0.375 0.375
O 0.261 0.131 0.608
O 0.739 0.131 0.131
O 0.739 0.608 0.131
O 0.261 0.131 0.131
O 0.231 0.615 0.154
O 0.769 0.615 0.615
O 0.769 0.154 0.615
O 0.231 0.615 0.615 |
Below is a description of a material. | The chemical formula is: SrGeS.
The XRD pattern shows main peaks at: 22.6°(0.12), 23.2°(1.0), 32.6°(0.2), 33.0°(0.38), 34.2°(0.12), 40.4°(0.11), 41.7°(0.31), 47.4°(0.14), 48.3°(0.17), 53.4°(0.19), 58.7°(0.09), 59.7°(0.1), 63.9°(0.07), 64.9°(0.14), 78.9°(0.06), 83.3°(0.09), 88.9°(0.07).
Generate atomic structure descrip... | JVASP-115045 | 3.84 3.84 7.88
90 90 90
Sr 0.000 0.000 0.001
Ge 0.000 0.000 0.388
S 0.000 0.000 0.656 |
Below is a description of a material. | The chemical formula is: VAsO2.
The XRD pattern shows main peaks at: 21.2°(0.94), 32.0°(0.09), 34.6°(1.0), 39.4°(0.09), 43.2°(0.1), 46.5°(0.29), 47.1°(0.32), 52.2°(0.3), 55.3°(0.05), 58.1°(0.06), 65.4°(0.16), 65.8°(0.11), 68.9°(0.09), 73.0°(0.1), 79.4°(0.17), 87.2°(0.1).
Generate atomic structure description with latti... | JVASP-137184 | 2.73 2.73 8.38
90 90 90
V 0.500 0.500 0.417
As 0.000 0.000 0.886
O 0.000 0.000 0.479
O 0.500 0.500 0.227 |
Below is a description of a material. | The chemical formula is: MnV3Tc2.
The XRD pattern shows main peaks at: 30.1°(0.09), 43.0°(1.0), 62.5°(0.11), 78.9°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-194733 | 2.97 2.97 8.91
90 90 90
Mn 0.500 0.500 0.500
V 0.000 0.000 -0.000
V 0.000 0.000 0.659
V -0.000 0.000 0.341
Tc 0.500 0.500 0.829
Tc 0.500 0.500 0.171 |
Below is a description of a material. | The chemical formula is: SrLi2GeS4.
The XRD pattern shows main peaks at: 19.1°(1.0), 22.8°(0.09), 27.2°(0.07), 29.9°(0.99), 35.8°(0.62), 38.8°(0.38), 49.8°(0.48), 50.8°(0.16), 54.7°(0.22), 56.1°(0.09), 59.8°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-155457 | 6.06 6.06 6.06
99 114 114
Sr 0.000 0.000 0.000
Li 0.500 0.750 0.250
Li 0.500 0.250 0.750
Ge 0.000 0.500 0.500
S -0.000 0.534 0.138
S 0.604 0.466 0.466
S 0.000 0.138 0.534
S 0.396 0.862 0.862 |
Below is a description of a material. | The chemical formula is: Tm2MgCd.
The XRD pattern shows main peaks at: 20.9°(0.08), 24.1°(0.2), 34.4°(1.0), 42.5°(0.06), 49.4°(0.18), 55.7°(0.09), 61.6°(0.37), 72.5°(0.11), 82.8°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-171367 | 5.22 5.22 5.22
60 60 60
Tm 0.500 0.500 0.500
Tm 0.000 -0.000 0.000
Mg 0.750 0.750 0.750
Cd 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: ZrCl.
The XRD pattern shows main peaks at: 9.9°(0.65), 19.9°(0.07), 30.2°(0.15), 32.9°(1.0), 34.5°(0.08), 38.3°(0.11), 40.6°(0.6), 48.4°(0.07), 53.3°(0.23), 64.0°(0.16), 69.0°(0.24).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-5347 | 3.44 3.44 9.12
100 90 120
Zr 0.622 0.244 0.866
Zr 0.378 0.756 0.134
Cl 0.890 0.780 0.670
Cl 0.110 0.220 0.330 |
Below is a description of a material. | The chemical formula is: CaAl.
The XRD pattern shows main peaks at: 25.6°(0.13), 33.4°(1.0), 34.5°(0.2), 36.6°(0.41), 40.4°(0.15), 43.0°(0.1), 52.7°(0.1), 57.7°(0.11), 63.8°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-189300 | 6.47 6.47 6.47
98 114 114
Ca 0.500 0.750 0.250
Ca 0.500 0.250 0.750
Ca 1.000 0.696 0.696
Ca 0.000 0.304 0.304
Al 0.402 0.201 0.201
Al 0.000 0.201 0.799
Al -0.000 0.799 0.201
Al 0.598 0.799 0.799 |
Below is a description of a material. | The chemical formula is: Li2YAl.
The XRD pattern shows main peaks at: 23.0°(0.66), 26.7°(0.95), 38.1°(1.0), 44.9°(0.3), 47.1°(0.26), 54.9°(0.19), 62.1°(0.33), 68.8°(0.34).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109982 | 4.73 4.73 4.73
60 59 60
Li 0.250 0.250 0.250
Li 0.750 0.750 0.750
Y 0.000 0.000 0.000
Al 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: BeCuBr.
The XRD pattern shows main peaks at: 15.6°(0.08), 30.2°(1.0), 31.5°(0.37), 37.8°(0.41), 41.6°(0.43), 50.0°(0.39), 53.2°(0.32), 60.3°(0.13), 68.9°(0.16), 69.7°(0.15), 73.4°(0.12), 81.0°(0.1), 82.1°(0.17), 82.8°(0.09).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-67476 | 6.07 6.07 6.07
150 150 41
Be 0.013 0.013 0.000
Cu 0.610 0.610 0.000
Br 0.377 0.377 0.000 |
Below is a description of a material. | The chemical formula is: BeOsRh2.
The XRD pattern shows main peaks at: 13.3°(0.49), 35.5°(0.6), 40.5°(0.18), 42.8°(1.0), 47.0°(0.39), 49.1°(0.09), 55.0°(0.08), 63.8°(0.21), 68.7°(0.14), 75.3°(0.12), 79.9°(0.17), 82.9°(0.09), 84.4°(0.27).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-190648 | 2.73 2.73 6.67
90 90 90
Rh -0.000 -0.000 0.035
Rh 0.000 -0.000 0.465
Os 0.500 0.500 0.750
Be 0.500 0.500 0.250 |
Below is a description of a material. | The chemical formula is: BaZnCd.
The XRD pattern shows main peaks at: 19.8°(0.44), 32.6°(1.0), 38.4°(0.22), 46.8°(0.18), 51.3°(0.1), 58.2°(0.37), 62.1°(0.08), 68.3°(0.11), 71.9°(0.07), 77.8°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-66623 | 5.49 5.49 5.49
60 60 60
Ba 0.750 0.750 0.750
Zn 0.500 0.500 0.500
Cd 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: MgSeO.
The XRD pattern shows main peaks at: 13.9°(1.0), 18.6°(0.61), 19.8°(0.22), 23.3°(0.59), 27.3°(0.21), 28.1°(0.23), 31.5°(0.35), 33.9°(0.26), 36.9°(0.4), 37.8°(0.1), 40.5°(0.14), 44.6°(0.13), 45.2°(0.14), 47.0°(0.09), 47.7°(0.1), 49.2°(0.21), 50.0°(0.18), 55.6°(0.1), 60.3°(0.13), 76.5°(0.1... | JVASP-118706 | 6.35 6.35 4.76
90 90 90
Mg 0.322 0.008 0.000
Se -0.076 -0.100 0.000
O 0.061 0.300 0.000 |
Below is a description of a material. | The chemical formula is: Co2As.
The XRD pattern shows main peaks at: 29.8°(0.1), 30.6°(0.09), 39.4°(1.0), 43.2°(0.95), 46.2°(0.35), 51.8°(0.35), 52.9°(0.42), 53.4°(0.43), 71.9°(0.17), 77.2°(0.26), 86.1°(0.3), 89.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90256 | 3.53 6.00 6.00
120 90 90
Co 0.000 0.257 0.000
Co 0.000 0.743 0.743
Co 0.000 0.000 0.257
Co 0.500 0.599 0.000
Co 0.500 0.401 0.401
Co 0.500 1.000 0.599
As 0.000 0.333 0.667
As 0.000 0.667 0.333
As 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Te2MoW2Se4.
The XRD pattern shows main peaks at: 3.0°(1.0), 12.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28490 | 3.41 3.41 29.16
90 90 119
Te 0.334 0.667 0.411
Te 0.333 0.667 0.282
Mo 0.333 0.666 0.110
W 0.333 0.667 0.584
W 0.667 0.334 0.347
Se 0.666 0.333 0.054
Se 0.667 0.333 0.527
Se 0.666 0.333 0.167
Se 0.667 0.334 0.641 |
Below is a description of a material. | The chemical formula is: CaBeBr2.
The XRD pattern shows main peaks at: 18.1°(0.07), 22.1°(0.22), 25.8°(0.28), 34.2°(1.0), 36.7°(0.37), 43.3°(0.15), 45.1°(0.11), 52.9°(0.13), 58.1°(0.06), 59.6°(0.18), 64.6°(0.26), 72.1°(0.09), 76.2°(0.09), 78.0°(0.06), 88.1°(0.06), 89.6°(0.06).
Generate atomic structure description with... | JVASP-74902 | 4.89 4.89 4.02
90 90 90
Ca 0.500 0.500 0.500
Be 0.000 0.000 0.500
Br 0.500 0.000 0.000
Br 0.000 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Ba4ZnCd.
The XRD pattern shows main peaks at: 15.1°(0.18), 24.7°(0.17), 29.1°(1.0), 30.4°(0.55), 35.2°(0.11), 38.5°(0.05), 43.5°(0.07), 46.3°(0.38), 50.7°(0.35), 59.5°(0.13), 60.3°(0.21), 71.1°(0.23), 74.5°(0.06), 81.9°(0.07).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-64407 | 7.20 7.20 7.20
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
Zn 0.000 0.000 0.000
Cd 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: MgBeIr.
The XRD pattern shows main peaks at: 14.6°(1.0), 29.5°(0.23), 36.2°(0.34), 39.3°(0.74), 44.9°(0.1), 47.4°(0.43), 59.0°(0.19), 65.2°(0.11), 67.2°(0.12), 73.2°(0.19), 78.8°(0.1), 82.6°(0.09), 84.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-66706 | 2.86 2.86 6.06
90 90 120
Mg 0.667 0.333 0.334
Be 0.000 0.000 0.965
Ir 0.333 0.667 0.701 |
Below is a description of a material. | The chemical formula is: Te2MoW2Se4.
The XRD pattern shows main peaks at: 3.0°(1.0), 6.0°(0.15), 11.9°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28455 | 3.40 3.40 29.64
90 90 120
Te 0.333 0.666 0.410
Te 0.333 0.666 0.284
Mo 0.666 0.333 0.347
W 0.333 0.667 0.113
W 0.333 0.667 0.581
Se 0.667 0.334 0.058
Se 0.667 0.334 0.525
Se 0.667 0.334 0.169
Se 0.667 0.334 0.636 |
Below is a description of a material. | The chemical formula is: MgMnMoS4.
The XRD pattern shows main peaks at: 14.8°(1.0), 16.9°(0.05), 24.5°(0.06), 28.3°(0.34), 28.6°(0.55), 34.2°(0.37), 34.8°(0.72), 45.0°(0.1), 45.8°(0.2), 49.6°(0.69), 50.3°(0.17), 61.8°(0.11), 62.2°(0.11), 73.5°(0.09).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-147086 | 7.32 7.36 7.35
59 60 60
Mg 0.884 0.866 0.866
Mg 0.116 0.134 0.134
Mn 0.500 0.500 0.000
Mn 0.500 -0.000 0.500
Mo 0.500 0.500 0.500
Mo 0.000 0.500 0.500
S 0.739 0.736 0.736
S 0.256 0.262 0.726
S 0.256 0.726 0.262
S 0.711 0.264 0.264
S 0.744 0.274 0.738
S 0.289 0.736 0.736
S 0.261 0.264 0.264
S 0.744 0.738 0.274 |
Below is a description of a material. | The chemical formula is: AcNdMg2.
The XRD pattern shows main peaks at: 22.3°(0.68), 31.8°(1.0), 39.2°(0.22), 45.6°(0.17), 51.3°(0.31), 56.6°(0.41), 66.4°(0.13), 71.0°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-100948 | 5.63 5.63 5.63
60 60 60
Ac 0.500 0.500 0.500
Nd 0.000 0.000 0.000
Mg 0.250 0.250 0.250
Mg 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: ZrFe2.
The XRD pattern shows main peaks at: 36.3°(0.49), 42.9°(1.0), 44.9°(0.26), 65.3°(0.17), 69.8°(0.3), 77.1°(0.25).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-19943 | 4.95 4.95 4.95
60 60 60
Zr 0.875 0.875 0.875
Zr 0.125 0.125 0.125
Fe 0.500 0.000 0.500
Fe -0.000 0.500 0.500
Fe 0.500 0.500 0.500
Fe 0.500 0.500 -0.000 |
Below is a description of a material. | The chemical formula is: CaMgHg2.
The XRD pattern shows main peaks at: 24.7°(0.62), 35.2°(1.0), 43.4°(0.21), 50.6°(0.19), 57.0°(0.26), 63.1°(0.4), 74.3°(0.13), 79.7°(0.14), 85.0°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40257 | 5.11 5.11 5.11
60 60 60
Ca 0.250 0.250 0.250
Mg 0.750 0.750 0.750
Hg 0.000 0.000 0.000
Hg 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: UNi3.
The XRD pattern shows main peaks at: 23.1°(0.49), 32.9°(0.41), 40.5°(1.0), 47.2°(0.51), 53.1°(0.22), 58.7°(0.18), 68.9°(0.33), 73.8°(0.11), 78.5°(0.09), 83.1°(0.39), 87.7°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-126350 | 3.85 3.85 3.85
90 90 90
U 0.000 0.000 0.000
Ni 0.000 0.500 0.500
Ni 0.500 0.000 0.500
Ni 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: PuUN2.
The XRD pattern shows main peaks at: 31.7°(1.0), 36.8°(0.71), 53.1°(0.47), 63.2°(0.49), 66.3°(0.17), 78.3°(0.08), 87.0°(0.23).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-110181 | 3.45 3.45 4.88
90 90 90
Pu 0.000 0.000 0.500
U 0.500 0.500 0.000
N 0.000 0.000 0.000
N 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Tl3Ru.
The XRD pattern shows main peaks at: 23.2°(0.08), 32.6°(0.21), 33.5°(0.28), 36.8°(1.0), 47.5°(0.15), 58.3°(0.17), 62.0°(0.21), 68.9°(0.22), 70.9°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37512 | 6.33 6.33 5.35
90 90 120
Tl 0.172 0.828 0.750
Tl 0.656 0.828 0.750
Tl 0.172 0.344 0.750
Tl 0.828 0.172 0.250
Tl 0.344 0.172 0.250
Tl 0.828 0.656 0.250
Ru 0.333 0.667 0.250
Ru 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: LiScSi2O6.
The XRD pattern shows main peaks at: 13.7°(0.26), 19.6°(0.49), 24.9°(0.46), 26.5°(0.18), 29.0°(1.0), 30.8°(0.69), 31.3°(0.14), 34.4°(0.16), 35.5°(0.3), 36.5°(0.26), 41.5°(0.3), 43.1°(0.1), 45.7°(0.13), 54.5°(0.11), 55.1°(0.24), 56.0°(0.16), 57.2°(0.1), 67.4°(0.2), 68.9°(0.12), 73.3°(... | JVASP-155097 | 6.66 6.66 5.38
75 75 85
Li 0.245 0.755 0.250
Li 0.755 0.245 0.750
Sc 0.106 0.894 0.750
Sc 0.894 0.106 0.250
Si 0.387 0.214 0.223
Si 0.786 0.613 0.277
Si 0.214 0.387 0.723
Si 0.613 0.786 0.777
O 0.123 0.622 0.647
O 0.877 0.378 0.353
O 0.657 0.631 0.048
O 0.369 0.343 0.452
O 0.343 0.369 0.952
O 0.631 0.657 0.548
O 0.795 ... |
Below is a description of a material. | The chemical formula is: Sc2O3.
The XRD pattern shows main peaks at: 30.5°(0.41), 31.9°(0.38), 34.5°(1.0), 44.7°(0.66), 54.2°(0.58), 58.5°(0.41), 64.3°(0.28), 65.9°(0.14), 72.8°(0.11), 83.9°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-7764 | 3.38 3.38 5.62
90 90 119
Sc 0.667 0.333 0.248
Sc 0.333 0.667 0.752
O 0.667 0.333 0.647
O 0.333 0.667 0.353
O 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: CeP5.
The XRD pattern shows main peaks at: 16.7°(0.32), 18.5°(0.51), 19.1°(0.33), 23.7°(0.91), 25.0°(0.26), 27.3°(0.92), 28.7°(0.35), 29.9°(0.79), 32.6°(0.36), 33.7°(0.44), 34.5°(1.0), 35.0°(0.72), 40.1°(0.31), 41.2°(0.27), 41.8°(0.33), 42.8°(0.28), 44.3°(0.83), 48.5°(0.44), 52.9°(0.3), 59.7°(0... | JVASP-85977 | 4.66 5.57 9.61
90 90 107
Ce 0.415 0.104 0.250
Ce 0.585 0.896 0.750
P 0.231 0.559 0.250
P 0.769 0.441 0.750
P 0.134 0.479 0.907
P 0.866 0.521 0.407
P 0.866 0.521 0.093
P 0.134 0.479 0.593
P 0.213 0.110 0.947
P 0.787 0.890 0.447
P 0.787 0.890 0.053
P 0.213 0.110 0.553 |
Below is a description of a material. | The chemical formula is: TbCo2.
The XRD pattern shows main peaks at: 21.7°(0.15), 35.8°(0.66), 42.3°(1.0), 44.3°(0.14), 64.4°(0.24), 68.8°(0.31), 75.9°(0.22), 86.9°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-94298 | 5.01 5.01 5.01
60 60 60
Tb 0.750 0.750 0.750
Tb 0.000 0.000 0.000
Co 0.875 0.375 0.375
Co 0.375 0.875 0.375
Co 0.375 0.375 0.875
Co 0.375 0.375 0.375 |
Below is a description of a material. | The chemical formula is: Ti2SbC.
The XRD pattern shows main peaks at: 13.5°(0.19), 27.1°(0.09), 31.7°(0.22), 32.5°(0.19), 34.6°(0.09), 37.9°(1.0), 47.3°(0.06), 56.5°(0.22), 70.1°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-190410 | 3.26 3.26 13.15
90 90 120
Sb 0.333 0.667 0.750
Sb 0.667 0.333 0.250
C -0.000 -0.000 0.500
C -0.000 -0.000 0.000
Ti 0.667 0.333 0.582
Ti 0.333 0.667 0.082
Ti 0.333 0.667 0.418
Ti 0.667 0.333 0.918 |
Below is a description of a material. | The chemical formula is: LiCuS.
The XRD pattern shows main peaks at: 17.6°(0.06), 22.8°(1.0), 26.2°(0.43), 26.6°(0.15), 26.9°(0.17), 28.6°(0.15), 29.3°(0.15), 35.0°(0.45), 35.6°(0.15), 42.5°(0.12), 45.7°(0.21), 47.1°(0.34), 48.7°(0.15), 51.7°(0.2), 53.0°(0.36), 54.3°(0.07), 59.2°(0.06), 59.8°(0.13), 68.5°(0.08), 69.0°(... | JVASP-52333 | 3.97 6.62 7.79
90 90 90
Li 0.000 0.112 0.076
Li 0.000 0.888 0.576
Li 0.500 0.388 0.899
Li 0.500 0.612 0.399
Cu 0.000 0.487 0.204
Cu 0.000 0.513 0.704
Cu 0.500 0.987 0.271
Cu 0.500 0.013 0.771
S 0.000 0.821 0.274
S 0.000 0.179 0.774
S 0.500 0.321 0.202
S 0.500 0.679 0.702 |
Below is a description of a material. | The chemical formula is: Zr2TcRu.
The XRD pattern shows main peaks at: 38.9°(1.0), 56.2°(0.16), 70.4°(0.29), 83.5°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-190703 | 3.27 3.27 6.55
90 90 90
Ru 0.500 0.500 0.250
Tc 0.500 0.500 0.750
Zr 0.000 0.000 0.998
Zr -0.000 -0.000 0.502 |
Below is a description of a material. | The chemical formula is: NbInSe2.
The XRD pattern shows main peaks at: 20.8°(0.06), 29.3°(0.37), 31.2°(0.08), 36.2°(1.0), 42.3°(0.08), 43.5°(0.1), 52.0°(0.25), 62.3°(0.06), 65.0°(0.16), 69.1°(0.09), 87.7°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-35754 | 3.52 3.52 8.55
90 90 120
Nb 0.000 0.000 0.500
In 0.000 0.000 0.000
Se 0.333 0.667 0.696
Se 0.333 0.667 0.304 |
Below is a description of a material. | The chemical formula is: TbB2Ru.
The XRD pattern shows main peaks at: 20.4°(0.18), 27.9°(0.23), 31.8°(0.12), 33.6°(0.56), 34.6°(0.12), 36.1°(0.93), 37.5°(1.0), 39.7°(0.12), 44.2°(0.16), 45.2°(0.15), 47.0°(0.09), 48.2°(0.14), 57.5°(0.14), 60.0°(0.11), 61.8°(0.16), 62.7°(0.37), 64.3°(0.16), 67.2°(0.09), 74.5°(0.22), 84.5... | JVASP-133244 | 5.33 5.93 6.40
90 90 90
Tb 0.250 0.010 0.339
Tb 0.250 0.510 0.161
Tb 0.750 0.990 0.661
Tb 0.750 0.490 0.839
B 0.086 0.373 0.538
B 0.414 0.873 0.962
B 0.586 0.627 0.462
B 0.914 0.127 0.038
B 0.914 0.627 0.462
B 0.586 0.127 0.038
B 0.414 0.373 0.538
B 0.086 0.873 0.962
Ru 0.250 0.186 0.816
Ru 0.250 0.686 0.684
Ru 0.750 0... |
Below is a description of a material. | The chemical formula is: NbCr3.
The XRD pattern shows main peaks at: 23.5°(0.08), 33.4°(0.07), 41.2°(1.0), 48.0°(0.46), 70.2°(0.28), 84.8°(0.31), 89.5°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37148 | 3.79 3.79 3.79
90 90 90
Nb 0.000 0.000 0.000
Cr 0.000 0.500 0.500
Cr 0.500 0.500 0.000
Cr 0.500 0.000 0.500 |
Below is a description of a material. | The chemical formula is: MnNO4.
The XRD pattern shows main peaks at: 24.8°(0.06), 25.4°(1.0), 35.3°(0.08), 37.2°(0.11), 44.1°(0.45), 45.2°(0.22), 50.9°(0.09), 57.4°(0.13), 60.3°(0.07), 64.7°(0.06), 69.5°(0.09), 70.4°(0.14), 71.9°(0.08), 80.5°(0.06).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-184241 | 4.33 4.33 4.33
108 108 112
Mn 0.000 0.000 0.000
N 0.250 0.750 0.500
O 0.248 0.758 0.180
O 0.578 0.068 0.820
O 0.242 0.422 0.490
O -0.068 0.752 0.510 |
Below is a description of a material. | The chemical formula is: Fe3O5F.
The XRD pattern shows main peaks at: 29.0°(1.0), 37.5°(0.58), 41.4°(0.08), 43.1°(0.14), 57.1°(0.48), 60.0°(0.11), 65.0°(0.08), 68.0°(0.06), 72.7°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-42755 | 5.23 5.22 6.80
72 72 72
Fe 0.332 0.350 0.157
Fe 0.686 0.638 0.334
Fe 0.341 0.350 0.667
Fe 0.668 0.670 0.839
Fe 0.977 0.994 0.494
Fe 0.994 0.003 0.011
O 0.697 0.308 0.999
O 0.301 0.702 0.000
O 0.977 0.352 0.333
O 0.636 0.034 0.668
O 0.892 0.893 0.299
O 0.438 0.432 0.367
O 0.233 0.236 0.963
O 0.770 0.766 0.042
O 0.026 0.... |
Below is a description of a material. | The chemical formula is: MoSe2.
The XRD pattern shows main peaks at: 13.5°(0.41), 34.0°(1.0), 41.7°(0.55), 52.5°(0.2), 55.3°(0.27), 55.9°(0.08), 66.5°(0.11), 71.6°(0.07), 80.3°(0.07), 82.6°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-123681 | 3.32 3.32 6.57
90 90 119
Mo -0.000 0.333 0.167
Se 0.668 0.667 0.427
Se 0.332 -0.001 0.907 |
Below is a description of a material. | The chemical formula is: SrPb3.
The XRD pattern shows main peaks at: 17.7°(0.07), 25.1°(0.06), 30.9°(1.0), 35.8°(0.48), 51.6°(0.36), 61.3°(0.39), 64.4°(0.13), 75.9°(0.05), 84.2°(0.19), 86.9°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-17986 | 5.01 5.01 5.01
90 90 90
Sr 0.000 0.000 0.000
Pb 0.000 0.500 0.500
Pb 0.500 0.000 0.500
Pb 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: CdI2.
The XRD pattern shows main peaks at: 10.9°(0.37), 20.2°(1.0), 21.8°(0.12), 23.0°(0.14), 24.2°(0.13), 29.8°(0.14), 30.8°(0.62), 31.7°(0.13), 37.1°(0.78), 41.0°(0.16), 43.9°(0.13), 44.5°(0.12), 48.8°(0.19), 49.3°(0.18), 52.2°(0.31), 62.1°(0.09), 68.1°(0.14), 72.2°(0.11), 76.2°(0.09), 79.1°(... | JVASP-134460 | 4.12 4.40 8.15
90 90 90
Cd 0.467 0.000 0.000
I -0.033 0.000 0.751
I -0.033 0.000 0.249 |
Below is a description of a material. | The chemical formula is: Te.
The XRD pattern shows main peaks at: 22.9°(0.1), 27.4°(1.0), 37.9°(0.42), 40.2°(0.25), 43.1°(0.08), 45.4°(0.09), 49.4°(0.18), 50.9°(0.05), 56.5°(0.13), 62.2°(0.14), 63.4°(0.07), 65.5°(0.12), 66.9°(0.08), 71.6°(0.09), 81.4°(0.07).
Generate atomic structure description with lattice lengths, a... | JVASP-25210 | 4.48 4.48 6.00
90 90 119
Te -0.000 0.272 0.333
Te 0.272 0.000 0.667
Te 0.728 0.728 0.000 |
Below is a description of a material. | The chemical formula is: Ba3BiN.
The XRD pattern shows main peaks at: 22.6°(0.06), 27.8°(1.0), 32.2°(0.57), 46.1°(0.46), 54.7°(0.5), 57.3°(0.16), 67.3°(0.07), 74.2°(0.2), 76.5°(0.21), 85.4°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-36466 | 5.57 5.57 5.57
90 90 90
Ba 0.000 0.500 0.500
Ba 0.500 0.000 0.500
Ba 0.500 0.500 0.000
Bi 0.000 0.000 0.000
N 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: B11N.
The XRD pattern shows main peaks at: 21.3°(1.0), 21.7°(0.36), 23.7°(0.18), 35.6°(0.62), 37.0°(0.21), 38.2°(0.06), 41.3°(0.51), 41.9°(0.08), 44.2°(0.06), 47.0°(0.11), 55.9°(0.07), 61.0°(0.07), 62.8°(0.11), 65.4°(0.13), 66.5°(0.14), 67.3°(0.09), 68.6°(0.11), 69.2°(0.09), 70.4°(0.08), 75.3°(... | JVASP-125131 | 5.07 4.88 5.07
57 64 57
B 0.036 -0.033 0.664
B 0.664 -0.033 0.036
B 0.342 0.979 0.006
B 0.990 0.356 0.990
B 0.006 0.979 0.342
B 0.216 0.599 0.216
B 0.175 0.247 0.639
B 0.639 0.247 0.175
B 0.430 0.809 0.741
B 0.762 0.384 0.762
B 0.741 0.809 0.430
N 0.000 0.657 0.000 |
Below is a description of a material. | The chemical formula is: LaSc.
The XRD pattern shows main peaks at: 16.1°(0.41), 29.9°(0.31), 31.4°(1.0), 32.6°(0.33), 36.7°(0.66), 40.4°(0.13), 48.9°(0.08), 52.1°(0.25), 53.8°(0.2), 62.1°(0.14), 62.8°(0.27), 64.3°(0.13), 65.4°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-188665 | 3.51 3.51 5.85
72 72 60
La 0.000 -0.000 0.000
Sc 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Nb2Tl5S4Cl9.
The XRD pattern shows main peaks at: 18.6°(0.07), 21.1°(1.0), 21.8°(0.53), 23.3°(0.9), 25.5°(0.56), 28.3°(0.37), 29.4°(0.39), 31.7°(0.23), 32.9°(0.44), 33.7°(0.58), 34.1°(0.33), 37.8°(0.22), 39.1°(0.18), 39.6°(0.34), 42.4°(0.19), 43.0°(0.17), 46.1°(0.24), 52.3°(0.19), 53.8°(0.15).
... | JVASP-26754 | 7.00 9.53 9.87
118 110 90
Nb 0.907 0.907 0.814
Nb 0.093 0.093 0.186
Tl 0.665 0.448 0.331
Tl 0.335 0.552 0.669
Tl 0.335 0.118 0.669
Tl 0.665 0.882 0.331
Tl 0.000 0.500 0.000
S 0.744 0.894 -0.000
S 0.256 0.894 -0.000
S 0.256 0.106 0.000
S 0.744 0.106 0.000
Cl 0.500 0.500 -0.000
Cl 0.459 0.211 0.423
Cl 0.137 0.873 0.275
C... |
Below is a description of a material. | The chemical formula is: CaMo6S8.
The XRD pattern shows main peaks at: 13.5°(1.0), 19.2°(0.12), 30.7°(0.17), 33.6°(0.31), 41.1°(0.18), 41.6°(0.27), 43.7°(0.18), 46.1°(0.42), 47.8°(0.09), 52.5°(0.11), 60.0°(0.09), 63.4°(0.07), 70.9°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-121417 | 6.54 6.54 6.54
90 89 90
Ca 0.000 0.000 0.000
Mo 0.560 0.582 0.226
Mo 0.440 0.418 0.774
Mo 0.226 0.440 0.418
Mo 0.774 0.560 0.582
Mo 0.418 0.774 0.560
Mo 0.582 0.226 0.440
S 0.377 0.254 0.126
S 0.623 0.746 0.874
S 0.239 0.761 0.239
S 0.761 0.239 0.761
S 0.746 0.874 0.377
S 0.254 0.126 0.623
S 0.126 0.623 0.746
S 0.874 0... |
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