instruction stringclasses 1
value | input stringlengths 172 433 | id stringlengths 7 12 | output stringlengths 43 458 |
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Below is a description of a material. | The chemical formula is: CeSi2Ir3.
The XRD pattern shows main peaks at: 18.2°(0.09), 24.5°(0.26), 30.7°(0.63), 36.8°(1.0), 40.5°(0.48), 44.7°(0.57), 50.2°(0.14), 63.9°(0.3), 66.4°(0.2), 78.4°(0.11), 87.6°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-21897 | 5.63 6.71 6.71
65 65 65
Ce 0.966 0.750 0.750
Ce 0.034 0.250 0.250
Si 0.618 0.581 0.581
Si 0.721 0.081 0.081
Si 0.382 0.419 0.419
Si 0.279 0.919 0.919
Ir 0.500 0.218 0.782
Ir 0.500 0.500 -0.000
Ir 0.000 0.282 0.718
Ir 0.500 0.782 0.218
Ir -0.000 0.718 0.282
Ir 0.500 -0.000 0.500 |
Below is a description of a material. | The chemical formula is: Sc2Ge.
The XRD pattern shows main peaks at: 20.0°(0.54), 32.7°(0.34), 38.7°(1.0), 40.7°(0.41), 45.8°(0.13), 52.6°(0.1), 53.2°(0.17), 56.8°(0.07), 59.0°(0.14), 68.6°(0.17), 72.3°(0.06), 72.8°(0.28), 82.9°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-185191 | 4.43 4.43 3.48
90 90 90
Sc 0.000 0.500 0.504
Sc 0.500 0.000 0.496
Ge 0.500 0.500 -0.000 |
Below is a description of a material. | The chemical formula is: NaTlO2.
The XRD pattern shows main peaks at: 19.7°(0.66), 26.0°(0.75), 32.8°(1.0), 37.1°(0.65), 39.9°(0.27), 42.3°(0.43), 48.2°(0.26), 53.4°(0.21), 55.6°(0.39), 57.5°(0.18), 60.4°(0.14), 64.1°(0.31), 68.0°(0.14), 68.7°(0.19), 74.1°(0.08), 74.8°(0.16), 79.0°(0.07), 82.4°(0.06), 85.9°(0.06), 88.2... | JVASP-105436 | 3.43 3.43 4.52
90 90 90
Na 0.000 0.000 0.000
Tl 0.500 0.500 0.500
O 0.000 0.000 0.500
O 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Tm5Ir3.
The XRD pattern shows main peaks at: 12.5°(0.12), 29.3°(0.21), 32.0°(0.08), 33.3°(0.17), 36.7°(1.0), 38.0°(0.54), 38.9°(0.07), 48.5°(0.18), 53.9°(0.17), 56.8°(0.21), 58.6°(0.11), 60.3°(0.08), 60.8°(0.1), 66.1°(0.07), 73.5°(0.11), 74.0°(0.16).
Generate atomic structure description with l... | JVASP-145264 | 8.21 8.21 6.09
90 90 120
Tm 0.333 0.667 0.000
Tm 0.667 0.333 0.000
Tm 0.667 0.333 0.500
Tm 0.333 0.667 0.500
Tm 0.261 -0.000 0.250
Tm 0.739 0.000 0.750
Tm -0.000 0.261 0.250
Tm 0.000 0.739 0.750
Tm 0.739 0.739 0.250
Tm 0.261 0.261 0.750
Ir 0.612 0.000 0.250
Ir 0.388 -0.000 0.750
Ir 0.000 0.612 0.250
Ir -0.000 0.388 0.7... |
Below is a description of a material. | The chemical formula is: Dy4MgS7.
The XRD pattern shows main peaks at: 8.0°(0.25), 14.7°(0.26), 18.5°(0.23), 24.5°(1.0), 25.3°(0.33), 26.5°(0.22), 28.4°(0.74), 31.9°(0.43), 32.4°(0.58), 33.5°(0.45), 34.8°(0.53), 36.1°(0.18), 39.4°(0.2), 40.8°(0.23), 42.7°(0.37), 45.8°(0.21), 47.0°(0.16), 47.9°(0.64), 48.3°(0.24), 54.6°... | JVASP-148288 | 6.56 6.56 11.46
75 75 33
Dy 0.692 0.692 0.207
Dy 0.306 0.306 0.801
Dy 0.999 0.999 0.006
Dy 0.114 0.114 0.568
Mg 0.885 0.885 0.422
S 0.744 0.744 0.640
S 0.268 0.268 0.353
S 0.337 0.337 0.051
S 0.660 0.660 0.948
S 0.035 0.035 0.224
S 0.963 0.963 0.785
S 0.497 0.497 0.495 |
Below is a description of a material. | The chemical formula is: CdRh.
The XRD pattern shows main peaks at: 39.5°(1.0), 57.1°(0.16), 71.7°(0.29), 85.0°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-156764 | 3.23 4.56 3.22
90 90 45
Cd 0.000 0.000 0.000
Rh 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ag2O.
The XRD pattern shows main peaks at: 28.5°(0.13), 32.5°(1.0), 32.8°(0.48), 34.3°(0.25), 37.9°(0.32), 39.1°(0.12), 42.7°(0.26), 43.7°(0.26), 48.1°(0.1), 50.7°(0.17), 54.1°(0.13), 55.6°(0.14), 58.4°(0.1), 58.9°(0.11), 65.0°(0.14), 68.0°(0.11), 68.9°(0.21), 72.2°(0.09), 84.1°(0.07), 89.1°(0.... | JVASP-163716 | 6.27 6.62 6.62
91 61 61
Ag 0.000 0.500 -0.000
Ag 0.500 0.500 -0.000
Ag 0.000 -0.000 -0.000
Ag 0.250 0.500 0.500
Ag 0.500 -0.000 -0.000
Ag 0.000 -0.000 0.500
Ag 0.750 0.500 0.500
Ag 0.500 -0.000 0.500
O 0.225 0.378 0.172
O 0.275 0.828 0.622
O 0.725 0.172 0.378
O 0.775 0.622 0.828 |
Below is a description of a material. | The chemical formula is: NaRu.
The XRD pattern shows main peaks at: 17.2°(0.81), 34.8°(0.36), 38.5°(0.43), 42.4°(1.0), 52.8°(0.32), 67.6°(0.24), 69.6°(0.13), 72.3°(0.1), 80.2°(0.17), 85.0°(0.12), 86.1°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-128173 | 2.70 2.70 5.16
90 90 119
Na 0.667 0.333 0.750
Ru 0.333 0.667 0.250 |
Below is a description of a material. | The chemical formula is: BaFe2N2.
The XRD pattern shows main peaks at: 26.5°(0.17), 30.9°(0.06), 33.7°(1.0), 40.1°(0.12), 41.1°(0.37), 51.5°(0.15), 54.9°(0.25), 61.9°(0.11), 63.9°(0.17), 65.9°(0.14), 70.1°(0.13), 70.8°(0.07), 89.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-102237 | 3.35 3.35 6.74
89 90 119
Ba 0.000 -0.000 0.500
Fe 0.667 0.333 0.105
Fe 0.333 0.667 0.895
N 0.667 0.333 0.827
N 0.333 0.667 0.173 |
Below is a description of a material. | The chemical formula is: CoI2.
The XRD pattern shows main peaks at: 13.6°(0.16), 26.2°(0.06), 27.3°(0.15), 29.6°(1.0), 38.2°(0.37), 46.3°(0.29), 49.7°(0.24), 54.6°(0.12), 55.9°(0.17), 61.5°(0.09), 70.3°(0.09), 75.4°(0.14), 75.8°(0.12), 80.3°(0.08), 88.4°(0.09).
Generate atomic structure description with lattice lengths... | JVASP-12025 | 3.92 3.92 6.53
90 90 120
Co 0.000 0.000 0.000
I 0.333 0.667 0.235
I 0.667 0.333 0.765 |
Below is a description of a material. | The chemical formula is: PrY.
The XRD pattern shows main peaks at: 15.2°(0.06), 28.2°(0.27), 30.7°(0.26), 32.2°(1.0), 42.2°(0.17), 49.9°(0.18), 55.5°(0.21), 59.7°(0.23), 60.6°(0.16), 77.8°(0.08), 82.2°(0.14), 85.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-107530 | 3.66 3.66 5.82
90 90 120
Pr 0.000 0.000 0.000
Y 0.333 0.667 0.500 |
Below is a description of a material. | The chemical formula is: Ga3P.
The XRD pattern shows main peaks at: 31.5°(0.2), 33.0°(1.0), 34.1°(0.47), 38.2°(0.16), 45.9°(0.14), 48.2°(0.62), 48.8°(0.16), 58.3°(0.13), 60.9°(0.18), 66.6°(0.12), 69.2°(0.08), 71.7°(0.05), 79.5°(0.1), 81.2°(0.17).
Generate atomic structure description with lattice lengths, angles, coord... | JVASP-130374 | 4.75 4.75 3.73
90 89 112
Ga 0.344 0.656 0.250
Ga 0.906 0.094 0.250
Ga 0.625 0.375 0.750
P 0.125 0.875 0.750 |
Below is a description of a material. | The chemical formula is: Li2NdAs2.
The XRD pattern shows main peaks at: 12.6°(0.49), 27.3°(1.0), 35.3°(0.67), 42.4°(0.37), 44.4°(0.14), 46.0°(0.25), 51.1°(0.17), 52.2°(0.06), 56.3°(0.17), 64.3°(0.09), 68.5°(0.15), 69.4°(0.15), 72.9°(0.16), 80.0°(0.09).
Generate atomic structure description with lattice lengths, angles,... | JVASP-14920 | 4.27 4.27 7.01
90 90 120
Li 0.667 0.333 0.377
Li 0.333 0.667 0.623
Nd 0.000 0.000 0.000
As 0.667 0.333 0.754
As 0.333 0.667 0.246 |
Below is a description of a material. | The chemical formula is: Li4Cr3FeO8.
The XRD pattern shows main peaks at: 18.7°(1.0), 36.3°(0.43), 38.0°(0.14), 44.1°(0.85), 48.3°(0.13), 58.3°(0.15), 64.1°(0.29), 67.5°(0.14), 81.2°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-46239 | 5.02 5.80 5.04
90 109 90
Li 0.000 0.000 0.000
Li 0.000 0.500 0.000
Li 0.500 0.755 0.000
Li 0.500 0.245 0.000
Cr -0.000 0.753 0.500
Cr -0.000 0.247 0.500
Cr 0.500 0.500 0.500
Fe 0.500 0.000 0.500
O 0.755 0.000 0.273
O 0.758 0.500 0.273
O 0.741 0.753 0.726
O 0.259 0.753 0.274
O 0.741 0.247 0.726
O 0.245 0.000 0.727
O 0.2... |
Below is a description of a material. | The chemical formula is: Mg6BW.
The XRD pattern shows main peaks at: 15.5°(0.76), 17.0°(0.89), 19.6°(0.45), 25.1°(0.36), 26.0°(0.82), 27.9°(0.4), 31.3°(0.12), 34.3°(0.83), 36.4°(0.17), 37.2°(0.57), 39.8°(1.0), 42.5°(0.16), 43.5°(0.15), 44.2°(0.14), 47.2°(0.14), 49.3°(0.17), 51.5°(0.2), 53.5°(0.27), 59.6°(0.13), 75.8°(0... | JVASP-92926 | 6.42 6.42 4.53
90 90 125
Mg 0.183 0.831 0.250
Mg 0.669 0.317 0.250
Mg 0.673 0.827 0.250
Mg 0.327 0.646 0.750
Mg 0.854 0.173 0.750
Mg 0.824 0.676 0.750
B 0.258 0.242 0.750
W 0.213 0.287 0.250 |
Below is a description of a material. | The chemical formula is: Be2VPd.
The XRD pattern shows main peaks at: 14.6°(0.47), 29.5°(0.59), 32.9°(0.83), 36.2°(0.21), 44.8°(1.0), 47.3°(0.4), 49.8°(0.08), 56.7°(0.38), 61.3°(0.09), 69.1°(0.13), 71.3°(0.17), 76.9°(0.13), 78.7°(0.13), 80.8°(0.16), 86.2°(0.28).
Generate atomic structure description with lattice length... | JVASP-69873 | 2.72 2.72 6.05
90 90 90
Be 0.000 0.000 0.764
Be 0.000 0.000 0.236
V 0.500 0.500 0.500
Pd 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: BH3OF4.
The XRD pattern shows main peaks at: 14.6°(0.14), 19.1°(0.24), 19.9°(0.27), 22.9°(0.25), 24.7°(0.19), 25.5°(0.25), 29.4°(1.0), 29.8°(0.47), 30.6°(0.32), 31.7°(0.35), 36.1°(0.24), 37.5°(0.22), 39.1°(0.34), 39.6°(0.31), 40.9°(0.68), 42.5°(0.42), 42.9°(0.16), 44.6°(0.27), 45.5°(0.2), 46.6°... | JVASP-33313 | 4.52 5.95 6.28
78 80 85
B 0.568 0.793 0.797
B 0.432 0.207 0.203
H 0.861 0.690 0.159
H 0.139 0.310 0.841
H 0.758 0.678 0.430
H 0.242 0.322 0.570
H 0.049 0.832 0.295
H 0.951 0.168 0.705
O 0.070 0.307 0.696
O 0.930 0.693 0.304
F 0.741 0.659 0.948
F 0.259 0.341 0.052
F 0.740 0.979 0.670
F 0.260 0.021 0.330
F 0.516 0.653 0.... |
Below is a description of a material. | The chemical formula is: YbNiH3.
The XRD pattern shows main peaks at: 25.8°(0.24), 36.8°(1.0), 45.5°(0.08), 53.0°(0.16), 59.9°(0.11), 66.3°(0.35), 78.3°(0.11), 84.1°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-35825 | 3.45 3.45 3.45
90 90 90
Yb 0.500 0.500 0.500
Ni 0.000 0.000 0.000
H 0.000 0.000 0.500
H 0.000 0.500 0.000
H 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: PuTiO3.
The XRD pattern shows main peaks at: 22.7°(0.49), 32.4°(1.0), 39.9°(0.33), 46.4°(0.31), 52.3°(0.25), 57.7°(0.43), 67.7°(0.18), 72.5°(0.13), 77.1°(0.19), 81.6°(0.12), 86.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-103630 | 3.91 3.91 3.91
90 90 90
Pu 0.000 0.000 0.000
Ti 0.500 0.500 0.500
O 0.500 0.500 0.000
O 0.500 0.000 0.500
O 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: MgGe2WO6.
The XRD pattern shows main peaks at: 12.0°(0.45), 14.0°(0.52), 19.6°(0.11), 21.4°(0.18), 21.8°(0.53), 23.3°(0.94), 29.9°(1.0), 30.5°(0.53), 35.6°(0.18), 36.1°(0.14), 39.7°(0.37), 41.9°(0.12), 44.1°(0.16), 45.7°(0.14), 50.1°(0.18), 54.8°(0.17), 55.2°(0.11), 58.4°(0.12), 60.0°(0.12), 60... | JVASP-30761 | 4.98 7.77 7.77
71 88 88
Mg 0.750 0.387 0.613
Mg 0.250 0.613 0.387
Ge 0.688 0.427 0.197
Ge 0.812 0.803 0.573
Ge 0.312 0.573 0.803
Ge 0.188 0.197 0.427
W 0.750 0.896 0.104
W 0.250 0.104 0.896
O 0.541 0.962 0.858
O 0.959 0.142 0.038
O 0.556 0.676 0.182
O 0.944 0.818 0.324
O 0.444 0.324 0.818
O 0.015 0.570 0.652
O 0.985 0.... |
Below is a description of a material. | The chemical formula is: In2Br.
The XRD pattern shows main peaks at: 14.2°(0.21), 16.5°(0.48), 21.8°(0.14), 25.8°(0.71), 28.6°(0.12), 29.6°(0.07), 30.8°(0.22), 33.3°(0.91), 34.1°(0.09), 38.9°(0.1), 42.6°(1.0), 44.5°(0.07), 52.2°(0.1), 53.1°(0.1), 59.6°(0.13), 64.1°(0.29), 66.0°(0.2), 69.8°(0.08), 75.8°(0.13), 83.9°(0.1... | JVASP-136850 | 5.37 3.45 6.23
90 90 90
In -0.033 0.000 0.750
In -0.033 0.000 0.250
Br 0.467 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Yb2CuAu.
The XRD pattern shows main peaks at: 22.2°(0.11), 36.6°(1.0), 43.3°(0.06), 52.8°(0.18), 66.0°(0.36), 77.9°(0.12), 89.3°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-157078 | 4.91 4.91 4.91
60 60 60
Yb 0.000 0.000 0.000
Yb 0.500 0.500 0.500
Cu 0.750 0.750 0.750
Au 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: SrClO2.
The XRD pattern shows main peaks at: 18.2°(0.24), 24.8°(0.24), 30.9°(0.93), 35.3°(1.0), 36.8°(0.44), 40.0°(0.16), 44.9°(0.11), 50.8°(0.32), 51.9°(0.59), 54.4°(0.07), 57.3°(0.06), 60.6°(0.28), 62.6°(0.13), 64.3°(0.27), 70.1°(0.06), 74.7°(0.09), 84.7°(0.12), 85.4°(0.13), 86.3°(0.12), 88.9... | JVASP-134556 | 3.60 3.60 4.88
90 90 90
Sr 0.000 0.000 0.250
Cl 0.500 0.500 0.750
O 0.000 0.000 0.750
O 0.500 0.500 0.250 |
Below is a description of a material. | The chemical formula is: HoN.
The XRD pattern shows main peaks at: 30.1°(0.95), 43.1°(1.0), 53.5°(0.24), 62.6°(0.16), 71.0°(0.35), 79.0°(0.33).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-35993 | 2.97 2.97 2.97
90 90 90
Ho 0.000 0.000 0.000
N 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Nd2ZnPtO6.
The XRD pattern shows main peaks at: 18.9°(0.12), 19.7°(0.11), 25.0°(0.12), 30.6°(0.23), 32.0°(1.0), 32.6°(0.32), 38.0°(0.07), 45.3°(0.2), 46.3°(0.15), 51.1°(0.11), 55.2°(0.1), 56.5°(0.09), 57.8°(0.25), 61.7°(0.05), 66.7°(0.05), 76.7°(0.08).
Generate atomic structure description with... | JVASP-145288 | 5.85 5.49 9.56
55 90 90
Nd 0.430 0.231 0.749
Nd 0.570 0.769 0.251
Nd 0.930 0.769 0.751
Nd 0.070 0.231 0.249
Zn 0.000 0.500 0.500
Zn 0.500 0.500 0.000
Pt 0.000 0.000 0.000
Pt 0.500 -0.000 0.500
O 0.805 0.252 0.052
O 0.195 0.748 0.948
O 0.797 0.867 0.446
O 0.203 0.133 0.554
O 0.297 0.133 0.054
O 0.966 0.646 0.249
O 0.466... |
Below is a description of a material. | The chemical formula is: Ni3Rh.
The XRD pattern shows main peaks at: 29.5°(0.07), 40.7°(0.25), 43.7°(0.25), 46.5°(1.0), 61.3°(0.14), 74.1°(0.16), 82.3°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-106574 | 5.12 5.12 4.14
90 90 120
Ni 0.163 0.327 0.250
Ni 0.673 0.837 0.250
Ni 0.163 0.837 0.250
Ni 0.837 0.673 0.750
Ni 0.327 0.163 0.750
Ni 0.837 0.163 0.750
Rh 0.333 0.667 0.750
Rh 0.667 0.333 0.250 |
Below is a description of a material. | The chemical formula is: Pa3Hg.
The XRD pattern shows main peaks at: 33.4°(1.0), 38.8°(0.56), 56.1°(0.37), 66.9°(0.46), 70.3°(0.13), 83.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-102966 | 4.64 4.64 4.64
90 90 90
Pa 0.000 0.500 0.500
Pa 0.500 0.000 0.500
Pa 0.500 0.500 0.000
Hg 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Rb2CoF6.
The XRD pattern shows main peaks at: 18.3°(0.47), 21.2°(0.13), 30.1°(1.0), 37.1°(0.45), 43.1°(0.5), 53.5°(0.36), 62.7°(0.26), 71.1°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90505 | 5.93 5.93 5.93
60 60 60
Rb 0.750 0.750 0.750
Rb 0.250 0.250 0.250
Co 0.000 0.000 0.000
F 0.216 0.784 0.784
F 0.216 0.784 0.216
F 0.784 0.216 0.784
F 0.784 0.216 0.216
F 0.784 0.784 0.216
F 0.216 0.216 0.784 |
Below is a description of a material. | The chemical formula is: AlH3.
The XRD pattern shows main peaks at: 16.9°(1.0), 32.7°(0.42), 34.2°(0.48), 39.7°(0.19), 43.5°(0.16), 52.4°(0.14), 57.5°(0.17), 60.4°(0.14), 67.7°(0.05), 68.6°(0.19), 72.1°(0.05), 74.7°(0.08), 81.5°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-61729 | 6.41 6.41 6.41
60 60 60
Al 0.500 0.500 0.500
Al -0.000 0.500 0.500
Al 0.500 -0.000 0.500
Al 0.500 0.500 0.000
H 0.569 0.569 0.181
H 0.181 0.181 0.569
H 0.569 0.181 0.569
H 0.181 0.569 0.181
H 0.181 0.569 0.569
H 0.569 0.181 0.181
H 0.819 0.431 0.819
H 0.431 0.819 0.431
H 0.819 0.819 0.431
H 0.431 0.431 0.819
H 0.819 0.... |
Below is a description of a material. | The chemical formula is: Na2MoO4.
The XRD pattern shows main peaks at: 17.7°(1.0), 22.2°(0.5), 26.7°(0.72), 28.1°(0.35), 30.3°(0.9), 31.3°(0.61), 33.0°(0.1), 36.5°(0.19), 45.3°(0.14), 46.7°(0.35), 47.5°(0.22), 50.9°(0.22), 51.8°(0.23), 55.3°(0.08), 61.2°(0.11), 65.3°(0.09).
Generate atomic structure description with la... | JVASP-122292 | 8.18 7.11 6.07
76 57 46
Na 0.820 0.180 0.820
Na 0.180 0.820 0.180
Na 0.070 0.430 0.070
Na 0.430 0.070 0.430
Mo 0.500 0.500 0.500
Mo 0.750 0.750 0.750
O 0.775 0.880 0.935
O 0.410 0.935 0.880
O 0.935 0.410 0.775
O 0.880 0.775 0.410
O 0.475 0.370 0.315
O 0.840 0.315 0.370
O 0.370 0.475 0.840
O 0.315 0.840 0.475 |
Below is a description of a material. | The chemical formula is: K2LuAgCl6.
The XRD pattern shows main peaks at: 17.0°(0.97), 24.1°(1.0), 34.3°(0.8), 38.5°(0.52), 42.4°(0.41), 49.3°(0.53), 52.5°(0.11), 61.4°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-99695 | 7.39 7.39 7.39
60 60 60
K 0.750 0.750 0.750
K 0.250 0.250 0.250
Lu 0.000 0.000 0.000
Ag 0.500 0.500 0.500
Cl 0.756 0.244 0.244
Cl 0.244 0.244 0.756
Cl 0.244 0.756 0.756
Cl 0.244 0.756 0.244
Cl 0.756 0.244 0.756
Cl 0.756 0.756 0.244 |
Below is a description of a material. | The chemical formula is: Zr2BeCr.
The XRD pattern shows main peaks at: 13.7°(0.06), 27.6°(0.06), 28.0°(0.06), 31.3°(1.0), 39.7°(0.77), 40.0°(0.6), 41.9°(0.22), 49.3°(0.05), 51.2°(0.07), 57.9°(0.2), 59.3°(0.29), 64.6°(0.08), 67.3°(0.2), 72.5°(0.24), 74.0°(0.15), 80.0°(0.08), 86.4°(0.06).
Generate atomic structure descri... | JVASP-71143 | 3.18 3.18 6.47
90 90 90
Zr 0.000 0.000 0.958
Zr 0.500 0.500 0.309
Be 0.000 0.000 0.551
Cr 0.500 0.500 0.681 |
Below is a description of a material. | The chemical formula is: Na2LiNdCl6.
The XRD pattern shows main peaks at: 14.8°(0.87), 17.2°(0.99), 24.4°(0.42), 28.6°(0.76), 34.7°(1.0), 37.9°(0.08), 39.0°(0.23), 49.9°(0.65), 62.2°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-100923 | 7.31 7.31 7.31
60 60 60
Na 0.750 0.750 0.750
Na 0.250 0.250 0.250
Li 0.500 0.500 0.500
Nd 0.000 0.000 0.000
Cl 0.739 0.261 0.261
Cl 0.261 0.261 0.739
Cl 0.261 0.739 0.739
Cl 0.261 0.739 0.261
Cl 0.739 0.261 0.739
Cl 0.739 0.739 0.261 |
Below is a description of a material. | The chemical formula is: Y2BPd2.
The XRD pattern shows main peaks at: 19.9°(0.14), 25.7°(0.51), 28.6°(0.53), 34.2°(0.32), 35.1°(0.37), 38.1°(0.96), 38.6°(1.0), 40.5°(0.24), 41.6°(0.96), 48.4°(0.33), 59.3°(0.14), 60.6°(0.11), 63.2°(0.42), 64.9°(0.12), 67.1°(0.47), 79.4°(0.1), 80.4°(0.21), 83.7°(0.09), 85.7°(0.12), 87.2°... | JVASP-179064 | 5.58 5.58 5.58
140 120 73
Y 0.698 0.198 0.500
Y 0.302 0.802 0.500
B 0.000 0.000 0.000
Pd 0.242 0.500 0.742
Pd 0.758 0.500 0.258 |
Below is a description of a material. | The chemical formula is: TiNiPt2.
The XRD pattern shows main peaks at: 23.7°(0.33), 32.5°(0.29), 40.6°(1.0), 46.7°(0.36), 48.5°(0.17), 53.0°(0.17), 59.6°(0.11), 68.1°(0.11), 69.6°(0.23), 73.3°(0.06), 77.6°(0.05), 82.5°(0.27), 85.2°(0.13), 88.0°(0.13).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-187908 | 3.75 3.89 3.89
90 90 90
Ni 0.000 0.500 0.500
Pt 0.500 0.000 0.500
Pt 0.500 0.500 0.000
Ti 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: HgBr.
The XRD pattern shows main peaks at: 16.4°(0.21), 23.9°(1.0), 29.1°(0.23), 33.2°(0.22), 34.0°(0.45), 38.0°(0.11), 41.3°(0.48), 48.2°(0.34), 48.8°(0.16), 55.0°(0.21), 57.8°(0.07), 60.3°(0.18), 65.8°(0.27), 71.5°(0.05), 74.7°(0.09), 79.7°(0.08), 81.1°(0.07), 81.6°(0.08), 86.1°(0.07), 89.6°(... | JVASP-135116 | 3.73 3.73 5.40
90 90 90
Hg 0.000 0.000 0.750
Br 0.000 0.000 0.250 |
Below is a description of a material. | The chemical formula is: Ho6GaCo2.
The XRD pattern shows main peaks at: 26.8°(0.25), 29.1°(0.23), 29.9°(0.22), 30.9°(0.27), 33.0°(1.0), 35.4°(0.73), 36.0°(0.45), 36.4°(0.22), 36.9°(0.16), 38.3°(0.08), 39.6°(0.22), 40.7°(0.18), 41.8°(0.22), 55.3°(0.1), 57.6°(0.14), 58.9°(0.1), 60.6°(0.11), 61.9°(0.28).
Generate atomic s... | JVASP-21727 | 8.16 8.16 8.16
106 109 112
Ho 0.811 0.485 0.674
Ho 0.039 0.220 0.819
Ho 0.401 0.220 0.181
Ho 0.697 0.739 0.436
Ho 0.303 0.261 0.564
Ho 0.189 0.863 0.674
Ho 0.189 0.515 0.326
Ho 0.811 0.137 0.326
Ho 0.599 0.780 0.819
Ho 0.303 0.739 0.042
Ho 0.697 0.261 0.958
Ho 0.961 0.780 0.181
Ga 0.500 0.000 0.500
Ga 0.500 0.500 -0.00... |
Below is a description of a material. | The chemical formula is: Ta2MnCr.
The XRD pattern shows main peaks at: 29.1°(0.35), 41.6°(1.0), 51.5°(0.11), 60.2°(0.15), 68.3°(0.14), 75.9°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-191337 | 4.34 4.34 4.34
60 60 60
Cr 0.250 0.250 0.250
Mn 0.750 0.750 0.750
Ta -0.000 0.000 -0.000
Ta 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: BaYMnCoO5.
The XRD pattern shows main peaks at: 22.9°(0.1), 32.6°(0.46), 33.2°(1.0), 40.8°(0.16), 46.8°(0.35), 48.6°(0.1), 58.6°(0.41), 59.8°(0.22), 68.4°(0.1), 69.8°(0.14), 78.2°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-141525 | 5.49 5.49 7.49
90 90 89
Ba 1.000 0.000 0.991
Ba 0.500 0.500 0.991
Y 1.000 0.000 0.506
Y 0.500 0.500 0.506
Mn 0.000 0.500 0.271
Mn 0.500 0.000 0.263
Co -0.000 0.500 0.738
Co 0.500 -0.000 0.737
O 0.755 0.745 0.310
O 0.245 0.255 0.310
O 0.750 0.250 0.687
O 0.250 0.750 0.687
O 0.500 1.000 0.003
O 0.250 0.250 0.687
O 0.000 ... |
Below is a description of a material. | The chemical formula is: LiAuS.
The XRD pattern shows main peaks at: 16.0°(0.96), 27.7°(0.34), 32.3°(1.0), 39.6°(0.21), 42.8°(0.11), 43.3°(0.13), 51.8°(0.15), 52.3°(0.13), 57.1°(0.17), 57.8°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-13059 | 6.39 6.39 7.22
116 116 89
Li 0.776 0.526 0.052
Li 0.474 0.224 0.448
Li 0.224 0.474 0.948
Li 0.526 0.776 0.552
Au 0.500 -0.000 0.000
Au 0.000 0.500 0.500
Au 0.000 0.000 0.000
Au 0.000 -0.000 0.500
S 0.585 0.415 0.250
S 0.835 0.165 0.750
S 0.165 0.835 0.250
S 0.415 0.585 0.750 |
Below is a description of a material. | The chemical formula is: SmGa3Pt.
The XRD pattern shows main peaks at: 16.4°(0.08), 22.8°(0.25), 32.8°(0.45), 34.6°(1.0), 43.2°(0.49), 45.5°(0.16), 47.3°(0.22), 55.3°(0.21), 60.1°(0.14), 62.8°(0.16), 69.6°(0.06), 73.7°(0.25), 85.6°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-102325 | 6.16 6.16 6.16
140 140 57
Sm 0.000 0.000 0.000
Ga 0.613 0.613 0.000
Ga 0.387 0.387 -0.000
Ga 0.750 0.250 0.500
Pt 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: DyGe2Ir.
The XRD pattern shows main peaks at: 11.0°(0.1), 19.9°(0.17), 26.6°(0.14), 33.5°(1.0), 34.8°(0.49), 36.9°(0.07), 38.6°(0.15), 39.1°(0.28), 40.5°(0.21), 41.3°(0.06), 42.3°(0.35), 44.6°(0.07), 49.2°(0.19), 54.5°(0.09), 55.6°(0.09), 59.0°(0.16), 60.0°(0.13), 69.2°(0.17), 71.8°(0.11), 72.6... | JVASP-153845 | 9.47 9.47 9.47
153 123 62
Dy 0.262 0.000 0.262
Dy 0.738 -0.000 0.738
Dy 0.295 0.795 0.500
Dy 0.705 0.205 0.500
Ge 0.923 0.423 0.500
Ge 0.077 0.577 0.500
Ge 0.423 0.423 0.000
Ge 0.577 0.577 0.000
Ge 0.049 0.201 0.848
Ge 0.647 0.799 0.848
Ge 0.353 0.201 0.152
Ge 0.951 0.799 0.152
Ir 0.104 0.355 0.749
Ir 0.394 0.645 0.749... |
Below is a description of a material. | The chemical formula is: NbCo2B2.
The XRD pattern shows main peaks at: 28.4°(0.44), 41.5°(0.24), 42.4°(0.22), 43.4°(1.0), 54.2°(0.27), 60.9°(0.08), 62.3°(0.1), 70.5°(0.09), 71.2°(0.18), 78.3°(0.15), 80.3°(0.07), 85.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-185803 | 4.89 4.89 4.89
139 139 58
Nb 0.000 0.000 -0.000
Co 0.750 0.250 0.500
Co 0.250 0.750 0.500
B 0.608 0.608 0.000
B 0.392 0.392 -0.000 |
Below is a description of a material. | The chemical formula is: NdCuGe2.
The XRD pattern shows main peaks at: 29.5°(0.07), 30.1°(0.17), 31.0°(0.05), 33.6°(1.0), 37.7°(0.23), 39.7°(0.05), 42.4°(0.32), 47.2°(0.16), 52.2°(0.13), 55.1°(0.18), 58.0°(0.13), 61.6°(0.17), 65.2°(0.11), 69.6°(0.1), 71.9°(0.12).
Generate atomic structure description with lattice lengt... | JVASP-149944 | 8.91 8.91 4.25
90 90 152
Nd 0.896 0.104 0.750
Nd 0.104 0.896 0.250
Cu 0.675 0.325 0.750
Cu 0.325 0.675 0.250
Ge 0.539 0.461 0.750
Ge 0.461 0.539 0.250
Ge 0.249 0.751 0.750
Ge 0.751 0.249 0.250 |
Below is a description of a material. | The chemical formula is: TiGeO.
The XRD pattern shows main peaks at: 13.7°(1.0), 18.6°(0.49), 19.4°(0.15), 23.2°(0.59), 27.0°(0.14), 27.5°(0.15), 30.9°(0.13), 33.5°(0.18), 36.3°(0.18), 37.8°(0.08), 40.4°(0.12), 41.8°(0.09), 44.2°(0.12), 46.2°(0.13), 47.4°(0.07), 48.4°(0.17), 50.8°(0.07), 54.6°(0.11), 57.6°(0.07), 59.5°... | JVASP-134926 | 6.48 6.48 4.76
90 90 90
Ti 0.002 0.306 0.000
Ge -0.063 -0.037 0.000
O 0.268 0.003 0.000 |
Below is a description of a material. | The chemical formula is: Ga2WSe.
The XRD pattern shows main peaks at: 23.5°(0.15), 27.2°(0.1), 38.8°(1.0), 45.9°(0.08), 56.1°(0.16), 70.3°(0.35), 83.3°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-51112 | 4.64 4.64 4.64
60 60 60
Ga 0.750 0.750 0.750
Ga 0.250 0.250 0.250
W 0.500 0.500 0.500
Se 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: AgPS2.
The XRD pattern shows main peaks at: 15.2°(0.39), 24.6°(0.37), 29.0°(0.75), 30.6°(0.46), 35.1°(1.0), 38.4°(0.19), 39.6°(0.36), 47.2°(0.5), 50.5°(0.32), 53.4°(0.37), 56.9°(0.07), 59.3°(0.19), 60.2°(0.23), 66.0°(0.16), 69.4°(0.07), 74.2°(0.09), 76.6°(0.23), 82.3°(0.1), 84.8°(0.14), 87.7°(0... | JVASP-114198 | 3.62 3.62 5.85
90 90 90
Ag 0.500 0.500 0.557
P 0.000 0.000 0.056
S 0.000 0.000 0.410
S 0.500 0.500 0.986 |
Below is a description of a material. | The chemical formula is: Er2Co3Ge5.
The XRD pattern shows main peaks at: 23.4°(0.1), 23.8°(0.07), 30.4°(0.09), 31.2°(0.11), 35.1°(0.26), 35.9°(1.0), 37.1°(0.27), 40.4°(0.05), 41.0°(0.06), 42.0°(0.06), 44.2°(0.55), 52.1°(0.1), 53.2°(0.07), 57.5°(0.07), 58.4°(0.06), 59.4°(0.07), 60.1°(0.06), 65.2°(0.11), 66.5°(0.07), 75.... | JVASP-36101 | 8.05 8.05 5.73
70 109 86
Er 0.592 0.127 0.731
Er 0.873 0.408 0.231
Er 0.408 0.873 0.269
Er 0.127 0.592 0.769
Co 0.740 0.542 0.621
Co 0.542 0.740 0.879
Co 0.458 0.260 0.121
Co 0.005 0.005 0.250
Co 0.995 0.995 0.750
Co 0.260 0.458 0.379
Ge 0.228 0.228 0.750
Ge 0.739 0.080 0.325
Ge 0.080 0.739 0.175
Ge 0.261 0.920 0.675
G... |
Below is a description of a material. | The chemical formula is: Li3Al2CoO6.
The XRD pattern shows main peaks at: 12.8°(0.17), 18.8°(1.0), 37.3°(0.25), 45.1°(0.82), 49.2°(0.06), 59.3°(0.14), 65.0°(0.22), 66.3°(0.18), 69.6°(0.09), 83.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-121609 | 7.45 7.45 5.00
71 71 21
Li 0.832 0.832 -0.001
Li 0.168 0.168 0.001
Li 0.500 0.500 -0.000
Al 0.334 0.334 0.497
Al 0.666 0.666 0.503
Co -0.000 -0.000 0.500
O 0.246 0.246 0.283
O 0.581 0.581 0.283
O 0.912 0.912 0.279
O 0.088 0.088 0.721
O 0.419 0.419 0.717
O 0.754 0.754 0.717 |
Below is a description of a material. | The chemical formula is: RbInBr2.
The XRD pattern shows main peaks at: 26.5°(1.0), 37.8°(0.76), 46.8°(0.28), 54.6°(0.1), 61.7°(0.3), 68.3°(0.25), 80.8°(0.07), 86.9°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-117812 | 4.76 4.76 6.72
90 90 90
Rb 0.500 0.500 0.505
In 0.000 0.000 0.004
Br 0.000 0.000 0.497
Br 0.500 0.500 0.005 |
Below is a description of a material. | The chemical formula is: Fe2RhS4.
The XRD pattern shows main peaks at: 16.3°(0.44), 18.7°(0.08), 26.5°(0.22), 26.9°(0.18), 31.0°(1.0), 31.4°(0.77), 37.9°(0.99), 49.6°(0.17), 50.1°(0.3), 53.8°(0.25), 54.7°(0.91), 55.4°(0.25), 67.7°(0.11), 69.1°(0.11), 80.9°(0.18).
Generate atomic structure description with lattice lengt... | JVASP-53375 | 6.72 6.64 6.72
60 60 60
Fe 0.001 0.999 0.001
Fe 0.249 0.251 0.249
Fe 0.625 0.125 0.625
Fe 0.625 0.625 0.625
Rh 0.125 0.625 0.625
Rh 0.625 0.625 0.125
S 0.385 0.365 0.385
S 0.392 0.373 0.861
S 0.385 0.865 0.385
S 0.861 0.373 0.392
S 0.389 0.877 0.858
S 0.858 0.877 0.389
S 0.865 0.385 0.865
S 0.865 0.885 0.865 |
Below is a description of a material. | The chemical formula is: Ti2RhW.
The XRD pattern shows main peaks at: 20.0°(0.11), 28.4°(0.29), 35.3°(0.06), 40.9°(1.0), 50.6°(0.13), 58.9°(0.15), 59.5°(0.08), 66.7°(0.09), 74.1°(0.29), 74.6°(0.16), 88.6°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-192433 | 3.11 4.44 4.44
90 90 90
Rh 0.500 0.500 0.500
W 0.500 0.000 0.000
Ti 0.000 0.000 0.500
Ti 0.000 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Tl3AsSe3.
The XRD pattern shows main peaks at: 23.9°(0.46), 26.9°(0.39), 29.9°(0.24), 30.9°(1.0), 32.4°(0.76), 35.8°(0.25), 37.1°(0.34), 37.6°(0.1), 49.4°(0.16), 52.5°(0.41), 54.9°(0.18), 55.4°(0.11), 59.1°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-2619 | 6.27 6.27 6.27
106 106 106
Tl 0.158 0.546 0.158
Tl 0.546 0.158 0.158
Tl 0.158 0.158 0.546
As 0.694 0.694 0.694
Se 0.096 0.718 0.718
Se 0.718 0.718 0.096
Se 0.718 0.096 0.718 |
Below is a description of a material. | The chemical formula is: TmCd3.
The XRD pattern shows main peaks at: 30.2°(0.1), 33.4°(0.19), 35.6°(1.0), 37.3°(0.28), 38.4°(0.18), 39.0°(0.05), 48.7°(0.05), 50.9°(0.11), 51.5°(0.07), 57.7°(0.07), 65.3°(0.09), 66.2°(0.17), 70.8°(0.07), 74.6°(0.05), 75.4°(0.05).
Generate atomic structure description with lattice lengths... | JVASP-18658 | 4.82 6.43 6.43
113 90 90
Tm 0.750 0.367 0.633
Tm 0.250 0.633 0.367
Cd 0.750 0.823 0.177
Cd 0.250 0.177 0.823
Cd 0.750 0.313 0.123
Cd 0.250 0.687 0.877
Cd 0.250 0.123 0.313
Cd 0.750 0.877 0.687 |
Below is a description of a material. | The chemical formula is: Li5VF8.
The XRD pattern shows main peaks at: 18.5°(0.49), 18.9°(1.0), 20.9°(0.1), 21.9°(0.28), 30.5°(0.23), 35.2°(0.11), 36.3°(0.22), 37.4°(0.19), 38.3°(0.16), 42.5°(0.53), 44.7°(0.97), 56.5°(0.09), 63.4°(0.51), 64.0°(0.12), 66.2°(0.1), 79.9°(0.1), 81.9°(0.1).
Generate atomic structure descript... | JVASP-112433 | 5.88 5.88 5.88
122 120 87
Li -0.000 0.500 -0.000
Li 0.500 0.000 -0.000
Li 0.500 0.500 0.500
Li 0.500 0.000 0.500
Li -0.000 0.000 0.500
V 0.000 0.000 0.000
F 0.235 0.235 -0.000
F 0.240 0.767 0.007
F 0.760 0.233 0.993
F 0.765 0.765 -0.000
F 0.760 0.767 0.528
F 0.730 0.230 0.500
F 0.270 0.770 0.500
F 0.240 0.233 0.472 |
Below is a description of a material. | The chemical formula is: TmAlNi.
The XRD pattern shows main peaks at: 14.8°(0.16), 23.4°(0.3), 25.8°(0.37), 29.8°(0.36), 35.1°(1.0), 38.3°(0.91), 39.8°(0.33), 45.4°(0.18), 46.7°(0.19), 47.9°(0.21), 55.3°(0.31), 57.4°(0.11), 60.8°(0.35), 64.0°(0.15), 68.1°(0.1), 73.2°(0.18), 76.1°(0.22), 80.8°(0.06), 82.7°(0.1), 84.8°(0... | JVASP-158671 | 6.92 6.92 3.80
90 90 120
Tm 0.584 0.000 0.500
Tm 0.416 0.416 0.500
Tm 0.000 0.584 0.500
Al 0.239 0.000 0.000
Al 0.000 0.239 0.000
Al 0.761 0.761 0.000
Ni 0.667 0.333 0.000
Ni 0.333 0.667 0.000
Ni 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: HfGaCoRu.
The XRD pattern shows main peaks at: 25.1°(0.18), 29.1°(0.05), 41.6°(1.0), 60.2°(0.15), 75.9°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-190507 | 4.34 4.34 4.34
60 60 60
Ru 0.250 0.250 0.250
Hf 0.500 0.500 0.500
Ga 0.000 -0.000 0.000
Co 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: V2CrMo.
The XRD pattern shows main peaks at: 12.8°(1.0), 24.1°(0.43), 25.8°(0.36), 30.4°(0.09), 31.2°(0.23), 36.3°(0.05), 38.6°(0.52), 38.8°(0.52), 40.2°(0.17), 41.0°(0.12), 45.1°(0.13), 47.5°(0.27), 49.4°(0.06), 54.8°(0.07), 63.5°(0.1), 82.7°(0.09).
Generate atomic structure description with l... | JVASP-80718 | 13.82 7.32 7.33
23 19 19
V 0.676 1.000 0.000
V 0.324 0.000 1.000
Cr 0.001 -0.000 0.000
Mo 0.499 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: PAuS4.
The XRD pattern shows main peaks at: 15.8°(0.31), 18.8°(1.0), 19.8°(0.46), 21.9°(0.19), 22.9°(0.12), 26.5°(0.12), 28.6°(0.12), 29.4°(0.23), 30.8°(0.12), 31.3°(0.08), 34.3°(0.13), 34.8°(0.1), 36.5°(0.13), 37.2°(0.12), 37.9°(0.19), 39.3°(0.1), 39.8°(0.11), 42.3°(0.1), 43.9°(0.11), 52.1°(0.... | JVASP-5806 | 5.79 6.92 7.91
80 92 81
P 0.709 0.235 0.242
P 0.291 0.765 0.758
Au 0.500 0.500 0.500
Au 0.000 0.000 0.000
S 0.319 0.735 0.022
S 0.681 0.265 -0.022
S 0.397 0.244 0.358
S 0.603 0.756 0.642
S 0.069 0.035 0.703
S 0.931 0.965 0.297
S 0.170 0.531 0.670
S 0.830 0.469 0.330 |
Below is a description of a material. | The chemical formula is: Mn3ZnN.
The XRD pattern shows main peaks at: 41.3°(1.0), 48.1°(0.53), 70.3°(0.32), 85.0°(0.29), 89.7°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-17328 | 3.79 3.79 3.79
90 90 90
Mn 0.500 0.000 0.500
Mn 0.000 0.500 0.500
Mn 0.500 0.500 0.000
Zn 0.000 0.000 0.000
N 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ac3Sn.
The XRD pattern shows main peaks at: 29.1°(1.0), 33.7°(0.48), 48.5°(0.34), 57.5°(0.45), 60.3°(0.12), 70.9°(0.06), 78.5°(0.17), 80.9°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41782 | 5.31 5.31 5.31
90 90 90
Ac 0.000 0.500 0.500
Ac 0.500 0.000 0.500
Ac 0.500 0.500 0.000
Sn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: LiCuO2.
The XRD pattern shows main peaks at: 17.6°(1.0), 34.9°(0.26), 35.7°(0.06), 39.4°(0.78), 50.8°(0.46), 62.6°(0.18), 65.6°(0.15), 66.6°(0.18), 76.5°(0.09), 84.7°(0.09), 86.0°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-49970 | 2.97 2.97 5.03
90 90 119
Li 0.667 0.333 0.597
Cu 0.000 0.000 0.028
O 0.333 0.667 0.797
O 0.667 0.333 0.227 |
Below is a description of a material. | The chemical formula is: TaMn2FeO6.
The XRD pattern shows main peaks at: 18.8°(0.23), 20.7°(0.53), 23.4°(0.74), 32.1°(1.0), 34.5°(0.88), 38.1°(0.09), 39.5°(0.26), 42.1°(0.11), 47.8°(0.39), 52.3°(0.61), 60.3°(0.36), 61.7°(0.3), 69.5°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates ... | JVASP-104687 | 5.60 5.60 5.60
55 55 55
Ta 0.783 0.783 0.783
Mn 0.485 0.485 0.485
Mn 0.986 0.986 0.986
Fe 0.277 0.277 0.277
O 0.690 0.064 0.400
O 0.064 0.400 0.690
O 0.400 0.690 0.064
O 0.180 0.881 0.583
O 0.881 0.583 0.180
O 0.583 0.180 0.881 |
Below is a description of a material. | The chemical formula is: AgBO.
The XRD pattern shows main peaks at: 26.7°(1.0), 30.3°(0.47), 40.9°(0.63), 47.2°(0.39), 55.1°(0.13), 57.1°(0.38), 64.2°(0.17), 69.8°(0.13), 82.4°(0.14), 83.4°(0.17), 88.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-134042 | 3.85 3.85 2.95
90 90 120
Ag 0.000 0.000 0.000
B 0.333 0.667 0.000
O 0.667 0.333 0.000 |
Below is a description of a material. | The chemical formula is: SrP2.
The XRD pattern shows main peaks at: 16.0°(0.38), 22.2°(0.21), 24.2°(0.5), 27.5°(0.63), 29.1°(1.0), 39.6°(0.26), 40.2°(0.4), 40.7°(0.43), 43.6°(0.24), 48.3°(0.1), 49.3°(0.11), 52.3°(0.2), 55.7°(0.1), 56.7°(0.07), 60.3°(0.16), 64.6°(0.12), 65.4°(0.18), 67.1°(0.08), 67.9°(0.08), 71.8°(0.1).... | JVASP-185395 | 4.15 4.51 5.54
90 90 117
Sr 0.323 0.646 0.500
P 0.005 0.010 0.817
P 0.005 0.010 0.183 |
Below is a description of a material. | The chemical formula is: Ba2TaTlO6.
The XRD pattern shows main peaks at: 20.9°(0.08), 29.7°(1.0), 42.6°(0.27), 52.8°(0.44), 61.8°(0.18), 70.0°(0.19), 77.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109324 | 6.01 6.01 6.01
60 60 60
Ba 0.250 0.250 0.250
Ba 0.750 0.750 0.750
Ta 0.000 0.000 0.000
Tl 0.500 0.500 0.500
O 0.765 0.235 0.235
O 0.235 0.765 0.765
O 0.235 0.765 0.235
O 0.765 0.235 0.765
O 0.235 0.235 0.765
O 0.765 0.765 0.235 |
Below is a description of a material. | The chemical formula is: KRb2RhF6.
The XRD pattern shows main peaks at: 17.2°(0.22), 28.2°(1.0), 34.8°(0.1), 40.4°(0.46), 50.0°(0.43), 58.4°(0.27), 66.1°(0.2), 73.4°(0.09), 80.4°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-11161 | 6.32 6.32 6.32
60 60 60
K 0.500 0.500 0.500
Rb 0.250 0.250 0.250
Rb 0.750 0.750 0.750
Rh 0.000 0.000 0.000
F 0.223 0.777 0.777
F 0.223 0.777 0.223
F 0.777 0.223 0.777
F 0.223 0.223 0.777
F 0.777 0.223 0.223
F 0.777 0.777 0.223 |
Below is a description of a material. | The chemical formula is: CS14.
The XRD pattern shows main peaks at: 16.5°(0.16), 18.1°(0.29), 20.6°(0.14), 23.1°(0.25), 24.6°(0.71), 26.5°(0.95), 28.8°(0.38), 32.5°(0.14), 37.3°(1.0), 49.7°(0.21), 51.1°(0.31), 53.5°(0.22), 56.3°(0.22), 64.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-5389 | 7.29 7.29 7.29
94 94 94
C 0.500 0.500 0.500
S 0.230 0.230 0.841
S 0.841 0.230 0.230
S 0.159 0.770 0.770
S 0.770 0.159 0.770
S 0.770 0.770 0.159
S 0.309 0.691 0.000
S -0.000 0.309 0.691
S 0.691 0.000 0.309
S 0.691 0.309 -0.000
S 0.000 0.691 0.309
S 0.309 -0.000 0.691
S 0.365 0.365 0.365
S 0.635 0.635 0.635
S 0.230 0.841... |
Below is a description of a material. | The chemical formula is: Ba4SbTe.
The XRD pattern shows main peaks at: 15.5°(0.07), 25.4°(0.24), 29.8°(1.0), 31.2°(0.46), 36.2°(0.06), 44.7°(0.11), 47.6°(0.38), 52.1°(0.35), 61.2°(0.14), 62.0°(0.19), 71.0°(0.05), 73.2°(0.24), 76.8°(0.05), 84.5°(0.07).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-183610 | 7.02 7.02 7.02
60 60 60
Ba 0.375 0.375 0.874
Ba 0.375 0.874 0.375
Ba 0.874 0.375 0.375
Ba 0.375 0.375 0.375
Sb 0.750 0.750 0.750
Te -0.000 -0.000 -0.000 |
Below is a description of a material. | The chemical formula is: BaSiTc2.
The XRD pattern shows main peaks at: 22.6°(0.12), 26.2°(0.11), 37.4°(1.0), 44.1°(0.06), 53.9°(0.17), 67.4°(0.37), 79.7°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-51245 | 4.81 4.81 4.81
60 60 60
Ba 0.500 0.500 0.500
Si 0.750 0.750 0.750
Tc 0.000 0.000 0.000
Tc 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Fe2CoO4.
The XRD pattern shows main peaks at: 19.1°(0.08), 31.4°(0.31), 37.0°(1.0), 38.7°(0.09), 45.0°(0.18), 55.8°(0.1), 59.6°(0.33), 65.5°(0.42), 77.6°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-152793 | 5.70 5.70 5.70
60 60 60
Fe 0.000 0.000 0.000
Fe 0.500 0.000 0.500
Fe 0.000 -0.000 0.500
Fe 0.000 0.500 0.500
Co 0.375 0.375 0.875
Co 0.625 0.625 0.125
O 0.759 0.759 0.724
O 0.224 0.759 0.259
O 0.759 0.759 0.259
O 0.759 0.224 0.259
O 0.776 0.241 0.741
O 0.241 0.241 0.276
O 0.241 0.241 0.741
O 0.241 0.776 0.741 |
Below is a description of a material. | The chemical formula is: Ba4ScW.
The XRD pattern shows main peaks at: 16.0°(0.18), 18.5°(0.08), 26.3°(0.2), 30.9°(1.0), 32.3°(0.45), 37.5°(0.07), 46.4°(0.09), 49.4°(0.34), 54.1°(0.31), 63.6°(0.13), 64.4°(0.18), 76.2°(0.21), 88.2°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-66446 | 6.78 6.78 6.78
60 60 60
Ba 0.122 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.122 0.626
Ba 0.626 0.626 0.122
Sc 0.250 0.250 0.250
W 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: TbCdAg2.
The XRD pattern shows main peaks at: 36.4°(1.0), 52.5°(0.19), 65.6°(0.38), 77.4°(0.11), 88.7°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38796 | 4.93 4.93 4.93
60 60 60
Tb 0.750 0.750 0.750
Cd 0.250 0.250 0.250
Ag 0.500 0.500 0.500
Ag 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Na3MoO3F3.
The XRD pattern shows main peaks at: 18.2°(0.29), 19.2°(1.0), 21.9°(0.81), 30.6°(0.79), 31.8°(0.52), 36.9°(0.44), 44.7°(0.47), 49.5°(0.34), 53.6°(0.15), 55.9°(0.36), 56.7°(0.29).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-11485 | 5.86 5.86 5.86
57 57 57
Na 0.773 0.773 0.773
Na 0.490 0.490 0.490
Na 0.271 0.271 0.271
Mo -0.000 -0.000 -0.000
O 0.311 0.747 0.094
O 0.094 0.311 0.747
O 0.747 0.094 0.311
F 0.641 0.177 0.871
F 0.177 0.871 0.641
F 0.871 0.641 0.177 |
Below is a description of a material. | The chemical formula is: Sc2MnGe.
The XRD pattern shows main peaks at: 39.6°(1.0), 57.2°(0.16), 71.8°(0.31), 85.2°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37107 | 4.55 4.55 4.55
60 60 60
Sc 0.250 0.250 0.250
Sc 0.750 0.750 0.750
Mn 0.500 0.500 0.500
Ge 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba2AlFe3O7.
The XRD pattern shows main peaks at: 16.6°(0.15), 19.4°(0.09), 26.9°(0.24), 29.3°(0.29), 30.2°(0.56), 31.1°(1.0), 31.7°(0.14), 33.4°(0.27), 34.9°(0.71), 36.4°(0.21), 38.9°(0.14), 39.5°(0.42), 42.2°(0.2), 49.1°(0.22), 51.5°(0.3), 55.0°(0.13), 56.9°(0.08), 58.7°(0.13), 64.8°(0.12), 66... | JVASP-122259 | 3.71 4.59 10.77
95 90 89
Ba 0.516 0.467 0.814
Ba 0.517 0.549 0.186
Al 0.338 0.503 0.500
Fe -0.012 0.939 0.644
Fe 0.988 0.067 0.356
Fe 0.013 0.038 -0.000
O 0.020 0.447 -0.000
O 0.503 0.788 0.610
O 0.503 0.219 0.389
O 0.053 0.330 0.606
O 0.051 0.676 0.394
O 0.004 0.946 0.828
O 0.007 0.032 0.172 |
Below is a description of a material. | The chemical formula is: CeAgSb2.
The XRD pattern shows main peaks at: 26.4°(0.11), 33.5°(1.0), 34.3°(0.13), 40.1°(0.08), 41.0°(0.34), 48.1°(0.07), 54.4°(0.13), 58.7°(0.05), 59.3°(0.11), 65.0°(0.05), 69.9°(0.23).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-26974 | 4.41 4.41 10.47
90 90 90
Ce 0.000 0.500 0.236
Ce 0.500 0.000 0.764
Ag 0.500 0.500 0.500
Ag 0.000 0.000 0.500
Sb 0.500 0.500 0.000
Sb 0.000 0.000 0.000
Sb 0.000 0.500 0.682
Sb 0.500 0.000 0.318 |
Below is a description of a material. | The chemical formula is: SrH4O3.
The XRD pattern shows main peaks at: 14.4°(0.77), 19.6°(0.79), 24.2°(0.4), 26.8°(0.54), 28.3°(0.36), 31.3°(0.44), 32.0°(0.6), 36.4°(0.52), 39.3°(0.75), 40.5°(1.0), 43.3°(0.27), 46.3°(0.17), 49.6°(0.2), 50.2°(0.19), 50.7°(0.16), 53.8°(0.13), 56.9°(0.24), 60.2°(0.17), 67.9°(0.13), 72.3°(0... | JVASP-12910 | 3.68 6.16 6.66
90 90 90
Sr 0.000 0.629 0.752
Sr 0.000 0.371 0.252
H 0.500 0.294 0.603
H 0.500 0.706 0.103
H 0.500 0.968 0.598
H 0.500 0.032 0.098
H 0.211 0.121 0.830
H 0.789 0.879 0.330
H 0.211 0.879 0.330
H 0.789 0.121 0.830
O 0.000 0.214 0.878
O 0.500 0.565 0.036
O 0.500 0.942 0.743
O 0.500 0.058 0.243
O 0.000 0.786 ... |
Below is a description of a material. | The chemical formula is: Li2TiNiO4.
The XRD pattern shows main peaks at: 18.5°(1.0), 35.6°(0.28), 36.1°(0.16), 37.4°(0.14), 43.2°(0.57), 44.1°(0.27), 47.7°(0.1), 62.6°(0.08), 63.0°(0.08), 63.4°(0.29), 80.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-48440 | 5.93 5.87 5.87
91 59 120
Li 0.500 0.500 0.000
Li 1.000 0.500 0.500
Li 1.000 0.500 1.000
Li 0.500 1.000 0.000
Ti 0.500 0.500 0.500
Ti 0.000 0.000 1.000
Ni 0.500 1.000 0.500
Ni -0.000 -0.000 0.500
O 0.507 0.746 0.732
O 0.979 0.746 0.246
O 0.521 0.746 0.246
O 0.007 0.768 0.754
O 0.993 0.232 0.246
O 0.479 0.254 0.754
O 0.0... |
Below is a description of a material. | The chemical formula is: Mn4ZnS8.
The XRD pattern shows main peaks at: 15.8°(0.56), 18.2°(0.1), 30.5°(0.18), 37.0°(1.0), 40.4°(0.05), 48.6°(0.08), 53.3°(0.62), 66.6°(0.21), 78.7°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-11011 | 6.88 6.88 6.88
60 59 59
Mn -0.000 0.500 0.500
Mn 0.500 0.500 -0.000
Mn 0.500 0.500 0.500
Mn 0.500 -0.000 0.500
Zn 0.500 0.000 -0.000
S 0.263 0.254 0.254
S 0.263 0.254 0.729
S 0.263 0.729 0.254
S 0.729 0.257 0.257
S 0.271 0.743 0.743
S 0.737 0.746 0.271
S 0.737 0.271 0.746
S 0.737 0.746 0.746 |
Below is a description of a material. | The chemical formula is: ThAsSe.
The XRD pattern shows main peaks at: 20.8°(0.25), 23.8°(0.94), 30.4°(0.45), 31.4°(0.18), 32.2°(0.38), 37.1°(1.0), 38.3°(0.75), 42.2°(0.08), 43.6°(0.55), 48.8°(0.11), 50.3°(0.28), 54.7°(0.16), 58.3°(0.23), 59.4°(0.43), 62.3°(0.11), 63.4°(0.17), 71.9°(0.09), 72.9°(0.08), 75.8°(0.29), 76.5... | JVASP-35099 | 4.15 4.15 8.56
90 90 90
Th 0.500 0.000 0.735
Th 0.000 0.500 0.265
As 0.500 0.500 0.000
As 0.000 0.000 0.000
Se 0.500 0.000 0.369
Se 0.000 0.500 0.631 |
Below is a description of a material. | The chemical formula is: KMg3AlSi3O11F.
The XRD pattern shows main peaks at: 8.9°(0.73), 19.3°(0.26), 24.3°(0.5), 26.2°(0.39), 26.6°(0.36), 27.0°(0.65), 28.5°(0.33), 28.8°(0.37), 30.8°(0.47), 33.2°(0.13), 33.6°(0.4), 34.1°(1.0), 36.9°(0.6), 41.7°(0.41), 45.8°(0.16), 55.0°(0.2), 55.5°(0.36), 59.6°(0.23), 60.2°(0.47), 70... | JVASP-120529 | 5.31 5.36 10.07
94 95 119
K 0.939 0.943 0.827
Mg 0.449 0.451 0.342
Mg 0.784 0.117 0.345
Mg 0.115 0.774 0.341
Al 0.529 0.203 0.619
Si 0.204 0.541 0.622
Si 0.356 0.689 0.064
Si 0.688 0.354 0.064
O 0.490 0.491 0.003
O 0.453 0.467 0.681
O 0.900 0.324 0.675
O 0.312 0.878 0.680
O 0.749 0.410 0.227
O 0.153 0.489 0.454
O -0.00... |
Below is a description of a material. | The chemical formula is: HfMnBe2.
The XRD pattern shows main peaks at: 23.2°(0.18), 27.3°(1.0), 35.1°(0.13), 42.5°(0.62), 43.3°(0.29), 47.4°(0.11), 50.5°(0.18), 56.2°(0.07), 58.3°(0.27), 60.3°(0.06), 66.2°(0.09), 68.7°(0.15), 71.7°(0.12), 74.1°(0.05), 84.8°(0.11), 87.7°(0.08), 89.4°(0.15).
Generate atomic structure des... | JVASP-69399 | 4.61 4.61 4.61
133 133 67
Hf 0.500 0.500 0.000
Mn 0.750 0.250 0.500
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: MnNbP.
The XRD pattern shows main peaks at: 27.4°(0.19), 29.1°(0.09), 38.3°(1.0), 38.9°(0.19), 40.4°(0.79), 41.1°(0.35), 45.8°(0.2), 46.2°(0.22), 48.3°(0.1), 49.7°(0.29), 51.6°(0.07), 60.1°(0.08), 64.8°(0.08), 66.4°(0.2), 67.5°(0.07), 70.2°(0.11), 75.8°(0.17), 84.3°(0.06), 85.5°(0.07), 86.8°(0.... | JVASP-23408 | 3.67 6.14 7.06
90 90 90
Mn 0.750 0.851 0.560
Mn 0.250 0.149 0.440
Mn 0.750 0.351 0.940
Mn 0.250 0.649 0.060
Nb 0.250 0.523 0.678
Nb 0.750 0.477 0.322
Nb 0.250 0.023 0.822
Nb 0.750 0.977 0.178
P 0.250 0.281 0.121
P 0.750 0.719 0.879
P 0.250 0.781 0.379
P 0.750 0.219 0.621 |
Below is a description of a material. | The chemical formula is: CoO2.
The XRD pattern shows main peaks at: 19.9°(1.0), 37.3°(0.13), 39.2°(0.5), 45.9°(0.08), 50.5°(0.37), 61.5°(0.11), 66.1°(0.14), 67.9°(0.07), 69.8°(0.15), 79.6°(0.05), 82.1°(0.07), 87.6°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-30590 | 4.75 4.75 4.75
34 34 34
Co 0.000 0.000 0.000
O 0.598 0.598 0.598
O 0.402 0.402 0.402 |
Below is a description of a material. | The chemical formula is: CeOs2.
The XRD pattern shows main peaks at: 19.1°(0.12), 19.8°(0.09), 33.4°(0.16), 35.7°(0.57), 39.1°(0.75), 40.1°(1.0), 43.9°(0.28), 44.9°(0.14), 49.7°(0.09), 61.2°(0.2), 63.6°(0.2), 65.7°(0.25), 70.2°(0.24), 84.1°(0.25).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-147458 | 5.36 5.36 8.98
90 90 120
Ce 0.333 0.667 0.430
Ce 0.667 0.333 0.570
Ce 0.667 0.333 0.930
Ce 0.333 0.667 0.070
Os 0.000 0.000 0.500
Os 0.000 0.000 0.000
Os 0.830 0.170 0.250
Os 0.830 0.659 0.250
Os 0.341 0.170 0.250
Os 0.170 0.830 0.750
Os 0.170 0.341 0.750
Os 0.659 0.830 0.750 |
Below is a description of a material. | The chemical formula is: ThN.
The XRD pattern shows main peaks at: 29.9°(1.0), 34.6°(0.73), 49.7°(0.47), 59.1°(0.53), 62.0°(0.18), 73.0°(0.09), 80.8°(0.22), 83.4°(0.24).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-19857 | 3.67 3.67 3.67
60 60 60
Th 0.500 0.500 0.500
N 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BeNiPd2.
The XRD pattern shows main peaks at: 13.4°(0.22), 27.0°(0.05), 33.0°(0.06), 35.7°(0.69), 41.0°(0.25), 43.1°(1.0), 47.3°(0.51), 64.4°(0.27), 69.1°(0.15), 76.0°(0.07), 80.3°(0.13), 81.0°(0.16), 83.7°(0.11), 85.1°(0.25).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-70921 | 2.72 2.72 6.60
90 90 90
Be 0.000 0.000 0.518
Ni 0.500 0.500 0.704
Pd 0.000 0.000 0.979
Pd 0.500 0.500 0.299 |
Below is a description of a material. | The chemical formula is: H3ClO.
The XRD pattern shows main peaks at: 27.4°(0.17), 39.2°(1.0), 48.5°(0.07), 56.6°(0.17), 64.0°(0.07), 71.0°(0.27), 84.2°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-118038 | 3.25 3.25 3.25
90 90 90
H 0.500 0.000 0.000
H 0.000 0.000 0.500
H 0.000 0.500 0.000
Cl 0.500 0.500 0.500
O 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BaMgIn2.
The XRD pattern shows main peaks at: 11.0°(0.16), 22.5°(0.1), 25.1°(0.14), 31.8°(1.0), 34.0°(0.05), 39.3°(0.07), 45.3°(0.07), 46.0°(0.2), 47.1°(0.05), 51.1°(0.07), 56.6°(0.13), 57.0°(0.37), 66.5°(0.09), 67.1°(0.06), 71.2°(0.06), 76.2°(0.14).
Generate atomic structure description with l... | JVASP-182489 | 3.95 3.95 8.01
90 90 90
Ba 0.500 0.500 0.622
Mg 0.000 0.000 0.940
In 0.000 0.000 0.331
In 0.500 0.500 0.118 |
Below is a description of a material. | The chemical formula is: NbO2.
The XRD pattern shows main peaks at: 24.0°(1.0), 37.2°(0.27), 37.6°(0.27), 40.7°(0.2), 44.5°(0.32), 51.2°(0.25), 56.5°(0.09), 59.6°(0.15), 61.8°(0.22), 64.7°(0.1), 79.3°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-93957 | 5.29 5.29 5.29
134 134 65
Nb 0.000 0.000 0.000
Nb 0.750 0.250 0.500
O 0.505 0.005 0.500
O 0.245 0.245 -0.000
O 0.995 0.495 0.500
O 0.755 0.755 0.000 |
Below is a description of a material. | The chemical formula is: Tl2SiNi.
The XRD pattern shows main peaks at: 25.7°(0.44), 36.7°(1.0), 45.4°(0.15), 52.9°(0.18), 59.7°(0.18), 66.1°(0.35), 78.1°(0.12), 83.9°(0.09), 89.6°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-51289 | 4.89 4.89 4.89
60 60 60
Tl 0.750 0.750 0.750
Tl 0.250 0.250 0.250
Si 0.500 0.500 0.500
Ni 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ga3Fe.
The XRD pattern shows main peaks at: 19.6°(0.25), 24.3°(0.1), 32.0°(0.21), 34.0°(0.39), 39.8°(0.27), 40.8°(0.12), 42.4°(1.0), 45.9°(0.56), 55.9°(0.16), 66.2°(0.1), 66.9°(0.09), 69.9°(0.11), 75.1°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-51460 | 6.26 6.26 6.58
89 89 89
Ga 0.345 0.655 0.237
Ga 0.845 0.845 0.263
Ga 0.655 0.345 0.763
Ga 0.655 0.345 0.237
Ga 0.000 0.500 1.000
Ga 0.155 0.155 0.737
Ga 0.500 0.000 0.500
Ga 0.845 0.845 0.737
Ga 0.345 0.655 0.763
Ga 0.155 0.155 0.263
Ga 1.000 0.500 0.500
Ga 0.500 -0.000 1.000
Fe 0.843 0.157 0.500
Fe 0.157 0.843 0.500
F... |
Below is a description of a material. | The chemical formula is: H2S.
The XRD pattern shows main peaks at: 24.2°(0.99), 32.5°(0.96), 41.0°(1.0), 49.7°(0.1), 58.1°(0.18), 60.6°(0.28), 63.8°(0.27), 68.1°(0.09), 73.5°(0.17), 79.8°(0.14), 87.2°(0.11), 88.9°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-120236 | 3.18 3.18 3.67
90 90 120
H 0.333 0.667 0.000
H 0.667 0.333 0.000
S 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ga2FeS4.
The XRD pattern shows main peaks at: 7.2°(0.26), 14.5°(0.13), 21.8°(0.53), 28.2°(0.18), 29.2°(1.0), 31.9°(0.68), 35.9°(0.2), 41.0°(0.41), 46.9°(0.36), 50.0°(0.63), 55.1°(0.24), 58.9°(0.12), 60.5°(0.1), 66.6°(0.09), 71.0°(0.09), 80.9°(0.09), 87.7°(0.09).
Generate atomic structure descri... | JVASP-8445 | 3.65 3.65 12.26
90 90 119
Ga 0.333 0.667 0.213
Ga 0.667 0.333 0.787
Fe 0.000 0.000 0.500
S 0.667 0.333 0.605
S 0.333 0.667 0.395
S 0.667 0.333 0.129
S 0.333 0.667 0.871 |
Below is a description of a material. | The chemical formula is: NdCo2P2.
The XRD pattern shows main peaks at: 24.7°(0.5), 33.0°(0.07), 34.4°(0.22), 34.8°(0.75), 37.3°(1.0), 47.3°(0.41), 49.8°(0.17), 60.1°(0.3), 63.6°(0.28), 69.2°(0.12), 81.3°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15612 | 3.84 3.84 5.88
109 109 90
Nd 0.000 0.000 0.000
Co 0.250 0.750 0.500
Co 0.750 0.250 0.500
P 0.641 0.641 0.282
P 0.359 0.359 0.718 |
Below is a description of a material. | The chemical formula is: SmRe3.
The XRD pattern shows main peaks at: 39.0°(1.0), 56.3°(0.18), 70.6°(0.36), 83.7°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37261 | 4.62 4.62 4.62
60 60 60
Sm 0.750 0.750 0.750
Re 0.000 0.000 0.000
Re 0.500 0.500 0.500
Re 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: SrCdSi.
The XRD pattern shows main peaks at: 21.1°(0.66), 24.5°(0.07), 34.9°(1.0), 41.1°(0.37), 50.1°(0.18), 55.0°(0.13), 62.5°(0.37), 73.6°(0.12), 84.1°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-39512 | 5.15 5.15 5.15
60 60 60
Sr 0.250 0.250 0.250
Cd 0.000 0.000 0.000
Si 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ba2AgAu.
The XRD pattern shows main peaks at: 11.3°(0.07), 26.4°(1.0), 37.7°(0.69), 46.7°(0.23), 54.4°(0.09), 61.5°(0.18), 68.1°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-77542 | 13.49 10.67 10.67
25 18 18
Ba 0.768 0.986 0.986
Ba 0.232 0.014 0.014
Ag 0.000 0.000 0.000
Au 0.500 0.000 -0.000 |
Below is a description of a material. | The chemical formula is: Ce2Al2PdPt.
The XRD pattern shows main peaks at: 16.7°(0.09), 25.8°(0.28), 26.3°(0.52), 27.4°(0.1), 32.9°(0.56), 33.8°(0.19), 34.2°(1.0), 36.3°(0.14), 39.8°(0.32), 40.9°(0.37), 41.9°(0.11), 44.4°(0.18), 49.0°(0.1), 54.1°(0.11), 58.2°(0.1), 62.0°(0.14), 64.9°(0.12), 70.2°(0.17), 73.8°(0.13), 75.... | JVASP-111823 | 4.41 7.14 7.90
90 90 90
Ce 0.500 0.472 0.563
Ce 0.500 0.972 0.437
Ce 0.000 0.525 0.933
Ce 0.000 0.025 0.067
Al 0.500 0.350 0.177
Al 0.500 0.850 0.823
Al 0.000 0.651 0.317
Al 0.000 0.151 0.683
Pd 0.000 0.780 0.644
Pd 0.000 0.280 0.356
Pt 0.500 0.222 0.856
Pt 0.500 0.722 0.144 |
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