instruction stringclasses 1
value | input stringlengths 172 435 | id stringlengths 7 12 | output stringlengths 43 2.84k |
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Below is a description of a material. | The chemical formula is: Zr6Ga2Fe.
The XRD pattern shows main peaks at: 35.2°(1.0), 37.7°(0.64), 39.9°(0.34), 44.5°(0.25), 54.6°(0.13), 56.1°(0.13), 66.3°(0.26), 69.8°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90041 | 3.36 7.82 7.82
120 90 90
Zr 0.000 0.248 0.000
Zr 0.000 0.752 0.752
Zr 0.000 1.000 0.248
Zr 0.500 0.596 -0.000
Zr 0.500 0.404 0.404
Zr 0.500 -0.000 0.596
Ga 0.000 0.333 0.667
Ga 0.000 0.667 0.333
Fe 0.500 0.000 -0.000 |
Below is a description of a material. | The chemical formula is: Y2Pd2Pb.
The XRD pattern shows main peaks at: 22.6°(0.1), 24.4°(0.24), 29.3°(0.19), 32.2°(0.28), 33.5°(0.72), 35.4°(1.0), 36.1°(1.0), 40.8°(0.1), 41.4°(0.12), 44.1°(0.34), 48.6°(0.1), 50.0°(0.22), 52.0°(0.13), 55.6°(0.14), 63.2°(0.39), 65.7°(0.3), 67.3°(0.1), 69.3°(0.13), 72.8°(0.12), 88.4°(0.1... | JVASP-97802 | 3.65 7.87 7.87
90 90 90
Y 0.500 0.172 0.672
Y 0.500 0.328 0.172
Y 0.500 0.672 0.828
Y 0.500 0.828 0.328
Pd 0.000 0.375 0.875
Pd 0.000 0.125 0.375
Pd 0.000 0.875 0.625
Pd 0.000 0.625 0.125
Pb 0.000 0.000 0.000
Pb 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: BaCaI4.
The XRD pattern shows main peaks at: 12.9°(0.08), 25.1°(1.0), 25.9°(0.08), 28.4°(0.06), 33.3°(0.09), 34.1°(0.22), 37.3°(0.21), 38.1°(0.12), 45.4°(0.11), 46.1°(0.12), 51.5°(0.07), 60.3°(0.08), 61.3°(0.05), 66.2°(0.05), 67.3°(0.07).
Generate atomic structure description with lattice lengt... | JVASP-12162 | 6.89 4.73 8.39
90 88 90
Ba 0.000 0.500 0.500
Ca 0.000 0.000 0.000
I 0.271 0.000 0.692
I 0.250 0.500 0.142
I 0.750 0.500 0.858
I 0.729 0.000 0.308 |
Below is a description of a material. | The chemical formula is: LiDySe2.
The XRD pattern shows main peaks at: 13.7°(0.49), 25.8°(0.37), 31.5°(1.0), 34.5°(0.2), 41.6°(0.09), 44.8°(0.38), 45.6°(0.34), 47.1°(0.13), 55.8°(0.2), 57.1°(0.06), 65.8°(0.12), 74.2°(0.17), 75.4°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-1840 | 6.86 6.86 6.86
34 34 34
Li 0.500 0.500 0.500
Dy 0.000 0.000 0.000
Se 0.248 0.248 0.248
Se 0.752 0.752 0.752 |
Below is a description of a material. | The chemical formula is: Al.
The XRD pattern shows main peaks at: 38.3°(1.0), 44.6°(0.45), 64.8°(0.31), 77.9°(0.38), 82.1°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14615 | 2.88 2.88 2.88
60 59 59
Al 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: NiS2.
The XRD pattern shows main peaks at: 20.4°(0.68), 32.4°(1.0), 35.2°(0.22), 41.8°(0.27), 51.9°(0.23), 55.3°(0.36), 62.5°(0.25), 68.6°(0.1), 76.5°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15832 | 4.98 4.98 5.68
116 116 90
Ni 0.250 0.750 0.500
Ni 0.000 0.000 0.000
S 0.862 0.875 0.250
S 0.625 0.138 0.750
S 0.388 0.375 0.250
S 0.125 0.612 0.750 |
Below is a description of a material. | The chemical formula is: CeMg6Zn.
The XRD pattern shows main peaks at: 13.5°(0.72), 16.3°(0.25), 18.3°(0.43), 22.8°(0.38), 24.5°(0.24), 25.2°(0.21), 29.8°(0.14), 31.3°(0.61), 32.9°(1.0), 35.2°(0.18), 37.0°(0.41), 37.4°(0.28), 37.8°(0.9), 41.9°(0.27), 50.3°(0.28), 51.0°(0.15), 53.6°(0.2), 54.6°(0.12), 64.7°(0.14), 67.2°... | JVASP-92195 | 7.22 5.99 4.86
90 90 114
Ce 0.102 0.801 0.250
Mg 0.626 0.307 0.250
Mg 0.626 0.819 0.250
Mg 0.346 0.171 0.750
Mg 0.346 0.675 0.750
Mg 0.926 0.213 0.750
Mg 0.781 0.640 0.750
Zn 0.248 0.374 0.250 |
Below is a description of a material. | The chemical formula is: KAl2NiP3H4O14.
The XRD pattern shows main peaks at: 11.3°(0.17), 17.0°(1.0), 20.6°(0.17), 21.4°(0.42), 22.7°(0.08), 27.0°(0.27), 27.5°(0.32), 28.7°(0.48), 29.3°(0.52), 30.1°(0.75), 33.9°(0.31), 35.9°(0.17), 36.5°(0.25), 36.9°(0.07), 42.1°(0.08), 45.2°(0.21), 49.1°(0.09), 50.5°(0.14), 56.9°(0.08... | JVASP-98445 | 8.25 8.25 8.74
75 104 104
K 0.863 0.863 0.250
K 0.137 0.137 0.750
Al 0.405 0.748 0.928
Al 0.748 0.405 0.572
Al 0.595 0.252 0.072
Al 0.252 0.595 0.428
Ni 0.778 0.778 0.750
Ni 0.222 0.222 0.250
P 0.498 0.498 0.250
P 0.502 0.502 0.750
P 0.916 0.333 0.325
P 0.667 0.084 0.825
P 0.084 0.667 0.675
P 0.333 0.916 0.175
H 0.025 ... |
Below is a description of a material. | The chemical formula is: CrO3.
The XRD pattern shows main peaks at: 24.7°(1.0), 35.2°(0.21), 50.6°(0.24), 57.1°(0.3), 63.1°(0.07), 74.4°(0.12), 79.8°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-16932 | 3.61 3.61 3.61
90 90 90
Cr 0.500 0.500 0.500
O 0.500 0.000 0.500
O 0.500 0.500 0.000
O 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: LuGaO3.
The XRD pattern shows main peaks at: 15.1°(0.32), 30.0°(0.36), 30.5°(0.37), 30.9°(0.22), 33.7°(1.0), 43.3°(0.39), 53.2°(0.35), 62.6°(0.31), 64.5°(0.17), 70.9°(0.08), 88.3°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-50108 | 3.44 3.44 11.71
90 90 120
Lu -0.000 0.000 0.000
Lu 0.000 -0.000 0.500
Ga 0.333 0.667 0.250
Ga 0.667 0.333 0.750
O 0.333 0.667 0.085
O 0.000 0.000 0.250
O 0.333 0.667 0.415
O -0.000 0.000 0.750
O 0.667 0.333 0.915
O 0.667 0.333 0.585 |
Below is a description of a material. | The chemical formula is: Ba4NbZn.
The XRD pattern shows main peaks at: 15.4°(0.25), 25.3°(0.16), 29.8°(1.0), 31.1°(0.6), 36.1°(0.14), 39.5°(0.06), 44.6°(0.07), 47.4°(0.34), 52.0°(0.33), 54.5°(0.05), 61.0°(0.13), 61.8°(0.25), 73.0°(0.24), 76.6°(0.05), 84.2°(0.07), 84.9°(0.05).
Generate atomic structure description with ... | JVASP-64437 | 7.04 7.04 7.04
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
Nb 0.250 0.250 0.250
Zn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: MnSe.
The XRD pattern shows main peaks at: 28.8°(0.06), 33.4°(1.0), 47.9°(0.71), 59.6°(0.21), 70.1°(0.11), 79.9°(0.3), 89.4°(0.23).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-19923 | 3.80 3.80 3.80
60 59 60
Mn 0.000 0.000 0.000
Se 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: HgI2.
The XRD pattern shows main peaks at: 14.6°(0.24), 20.5°(0.15), 21.2°(0.47), 24.6°(1.0), 28.7°(0.32), 29.5°(0.17), 40.8°(0.57), 48.0°(0.29), 58.7°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-60703 | 8.90 8.90 13.92
108 108 90
Hg 0.185 0.689 0.378
Hg 0.189 0.685 0.878
Hg 0.693 0.689 0.378
Hg 0.307 0.311 0.622
Hg 0.811 0.315 0.122
Hg 0.189 0.193 0.878
Hg 0.815 0.311 0.622
Hg 0.811 0.807 0.122
I 0.489 0.239 0.479
I 0.610 0.360 0.250
I 0.738 0.488 0.976
I 0.739 0.989 0.979
I 0.140 0.890 0.250
I 0.610 0.890 0.250
I 0.2... |
Below is a description of a material. | The chemical formula is: TbS2.
The XRD pattern shows main peaks at: 22.3°(0.29), 25.6°(1.0), 32.7°(0.39), 33.8°(0.13), 34.6°(0.19), 39.9°(0.69), 41.2°(0.46), 45.6°(0.06), 46.8°(0.28), 52.5°(0.14), 54.1°(0.3), 64.2°(0.24), 68.4°(0.1), 77.9°(0.07), 82.3°(0.16).
Generate atomic structure description with lattice lengths, ... | JVASP-86969 | 3.88 3.88 7.96
89 90 90
Tb 0.250 0.250 0.274
Tb 0.750 0.750 0.726
S 0.250 0.750 0.000
S 0.750 0.250 -0.000
S 0.750 0.750 0.368
S 0.250 0.250 0.632 |
Below is a description of a material. | The chemical formula is: CaMnSi.
The XRD pattern shows main peaks at: 12.0°(1.0), 33.1°(0.46), 34.2°(0.54), 36.5°(0.14), 40.4°(0.72), 45.7°(0.46), 47.4°(0.11), 49.2°(0.08), 54.8°(0.14), 57.6°(0.17), 59.9°(0.21), 66.6°(0.13), 74.1°(0.1), 77.0°(0.08), 80.9°(0.17).
Generate atomic structure description with lattice length... | JVASP-5065 | 3.97 3.97 7.39
90 90 90
Ca 0.500 0.000 0.330
Ca 0.000 0.500 0.670
Mn 0.000 0.000 0.000
Mn 0.500 0.500 0.000
Si 0.000 0.500 0.185
Si 0.500 0.000 0.815 |
Below is a description of a material. | The chemical formula is: YGa2Pd.
The XRD pattern shows main peaks at: 17.5°(0.1), 27.1°(0.1), 35.1°(1.0), 36.0°(0.87), 38.0°(0.34), 40.6°(0.57), 43.4°(0.53), 45.0°(0.17), 47.1°(0.23), 54.9°(0.12), 55.3°(0.1), 55.9°(0.1), 56.8°(0.21), 62.2°(0.13), 68.0°(0.12), 70.3°(0.22), 70.9°(0.21), 75.8°(0.09), 81.3°(0.16), 84.4°(0.... | JVASP-91654 | 4.44 5.54 6.58
90 90 113
Y 0.409 0.818 0.250
Y 0.591 0.182 0.750
Ga 0.126 0.252 0.447
Ga 0.874 0.748 0.553
Ga 0.126 0.252 0.053
Ga 0.874 0.748 0.947
Pd 0.699 0.398 0.250
Pd 0.301 0.602 0.750 |
Below is a description of a material. | The chemical formula is: TiTl2F6.
The XRD pattern shows main peaks at: 17.2°(0.16), 25.5°(1.0), 30.0°(0.54), 34.8°(0.1), 37.8°(0.08), 39.8°(0.57), 41.8°(0.21), 49.0°(0.09), 50.6°(0.28), 52.3°(0.12), 53.3°(0.11), 61.5°(0.16), 62.4°(0.12), 66.9°(0.1), 68.5°(0.14), 76.6°(0.08), 78.0°(0.07), 84.4°(0.09).
Generate atomic st... | JVASP-3099 | 5.95 5.95 4.76
90 90 120
Ti 0.000 0.000 0.000
Tl 0.667 0.333 0.695
Tl 0.333 0.667 0.305
F 0.847 0.153 0.223
F 0.305 0.153 0.223
F 0.847 0.695 0.223
F 0.153 0.847 0.777
F 0.695 0.847 0.777
F 0.153 0.305 0.777 |
Below is a description of a material. | The chemical formula is: ErH9C5N2O8.
The XRD pattern shows main peaks at: 14.5°(0.47), 15.1°(1.0), 16.8°(0.34), 18.1°(0.27), 18.9°(0.53), 22.9°(0.45), 27.7°(0.09), 28.3°(0.29), 29.2°(0.12), 30.5°(0.25), 31.3°(0.18), 34.2°(0.18), 35.6°(0.1), 36.4°(0.21), 38.4°(0.11), 39.0°(0.14), 41.2°(0.11), 42.8°(0.08), 45.1°(0.17), 4... | JVASP-98616 | 6.62 6.62 6.50
73 106 115
Er 0.999 0.999 0.000
H 0.203 0.647 0.400
H 0.647 0.203 0.600
H 0.497 0.749 0.527
H 0.749 0.497 0.473
H 0.807 0.440 0.889
H 0.440 0.807 0.111
H 0.086 0.086 0.500
H 0.449 0.471 0.823
H 0.471 0.449 0.177
C 0.473 0.294 0.297
C 0.294 0.473 0.703
C 0.930 0.930 0.500
C 0.459 0.934 0.957
C 0.934 0.459... |
Below is a description of a material. | The chemical formula is: Ba4PdCl.
The XRD pattern shows main peaks at: 15.6°(0.33), 25.6°(0.12), 30.1°(1.0), 31.4°(0.59), 36.5°(0.16), 39.9°(0.1), 48.0°(0.34), 52.5°(0.34), 55.1°(0.08), 61.7°(0.13), 62.5°(0.26), 73.9°(0.21), 77.5°(0.05), 85.3°(0.07), 86.0°(0.06).
Generate atomic structure description with lattice lengt... | JVASP-64247 | 6.97 6.97 6.97
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
Pd 0.000 0.000 0.000
Cl 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: BeTlP4.
The XRD pattern shows main peaks at: 18.5°(0.5), 21.4°(1.0), 30.4°(0.66), 35.9°(0.89), 37.5°(0.28), 47.7°(0.33), 49.1°(0.19), 54.1°(0.25), 57.7°(0.45), 63.4°(0.12), 66.6°(0.2), 67.7°(0.16), 71.9°(0.07), 75.0°(0.1), 76.0°(0.08), 83.0°(0.11), 84.0°(0.12), 88.0°(0.18).
Generate atomic stru... | JVASP-64987 | 5.87 5.87 5.87
60 60 60
Be 0.000 0.000 0.000
Tl 0.750 0.750 0.750
P 0.346 0.346 0.346
P 0.346 0.962 0.346
P 0.346 0.346 0.962
P 0.962 0.346 0.346 |
Below is a description of a material. | The chemical formula is: Ba4YGe.
The XRD pattern shows main peaks at: 15.2°(0.22), 24.9°(0.15), 29.3°(1.0), 30.6°(0.54), 35.5°(0.13), 38.8°(0.07), 43.9°(0.06), 46.7°(0.36), 51.1°(0.34), 53.6°(0.05), 60.0°(0.13), 60.8°(0.23), 71.7°(0.23), 75.2°(0.05), 82.7°(0.06).
Generate atomic structure description with lattice lengt... | JVASP-64380 | 7.15 7.15 7.15
60 60 60
Ba 0.129 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.129 0.624
Ba 0.624 0.624 0.129
Y 0.000 0.000 0.000
Ge 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: VOF.
The XRD pattern shows main peaks at: 26.4°(0.95), 27.5°(1.0), 35.3°(0.99), 40.0°(0.26), 40.8°(0.21), 51.0°(0.06), 52.6°(0.26), 53.9°(0.23), 61.3°(0.18), 67.6°(0.14), 68.4°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-48464 | 4.68 3.03 18.75
90 92 90
V 0.959 0.000 0.750
V 0.000 0.000 0.000
V 0.000 0.000 0.500
V 0.041 0.000 0.250
V 0.419 0.500 0.875
V 0.581 0.500 0.125
V 0.481 0.500 0.625
V 0.519 0.500 0.375
O 0.189 0.500 0.952
O 0.328 0.000 0.325
O 0.286 0.000 0.575
O 0.258 0.000 0.826
O 0.672 0.000 0.675
O 0.714 0.000 0.425
O 0.742 0.000 0... |
Below is a description of a material. | The chemical formula is: Mg2Ni3P.
The XRD pattern shows main peaks at: 22.1°(0.47), 24.6°(0.56), 26.4°(0.1), 39.2°(0.22), 42.7°(0.95), 44.1°(0.76), 45.2°(1.0), 46.9°(0.29), 50.5°(0.24), 54.3°(0.34), 60.5°(0.13), 75.5°(0.16), 76.4°(0.26), 84.3°(0.21).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-16114 | 4.62 4.62 4.62
65 65 65
Mg 0.374 0.374 0.374
Mg 0.626 0.626 0.626
Ni 0.000 0.000 0.500
Ni -0.000 0.500 0.000
Ni 0.500 0.000 0.000
P 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4TiCd.
The XRD pattern shows main peaks at: 15.3°(0.29), 25.1°(0.15), 29.5°(1.0), 30.9°(0.64), 35.8°(0.15), 39.2°(0.08), 44.3°(0.06), 47.1°(0.4), 51.6°(0.35), 54.1°(0.07), 60.6°(0.12), 61.3°(0.26), 72.4°(0.25), 75.9°(0.06), 83.5°(0.08), 84.2°(0.05).
Generate atomic structure description with ... | JVASP-64317 | 7.09 7.09 7.09
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
Ti 0.000 0.000 0.000
Cd 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: HfTe2.
The XRD pattern shows main peaks at: 13.1°(0.34), 29.1°(1.0), 37.3°(0.54), 45.6°(0.31), 47.7°(0.08), 48.2°(0.2), 54.2°(0.06), 55.0°(0.16), 60.3°(0.14), 62.3°(0.07), 68.6°(0.07), 73.5°(0.15), 74.2°(0.14), 75.5°(0.07), 78.8°(0.13), 86.3°(0.08).
Generate atomic structure description with la... | JVASP-18887 | 3.98 3.98 6.77
90 90 120
Hf 0.000 0.000 0.000
Te 0.333 0.667 0.260
Te 0.667 0.333 0.740 |
Below is a description of a material. | The chemical formula is: V2Te2O9.
The XRD pattern shows main peaks at: 18.3°(0.3), 24.0°(0.89), 25.3°(0.41), 25.8°(1.0), 26.9°(0.52), 28.7°(0.82), 29.1°(0.62), 31.6°(0.28), 32.5°(0.1), 34.0°(0.19), 36.5°(0.22), 37.1°(0.29), 41.4°(0.3), 46.4°(0.3), 51.4°(0.11), 54.2°(0.13), 55.6°(0.1), 61.8°(0.27).
Generate atomic struc... | JVASP-97920 | 4.93 4.93 14.48
99 99 92
V 0.409 0.009 0.320
V 0.339 0.438 0.180
V 0.562 0.661 0.820
V 0.991 0.591 0.680
Te 0.128 0.154 0.905
Te 0.000 0.526 0.405
Te 0.846 0.872 0.095
Te 0.474 1.000 0.595
O 0.654 0.958 0.406
O 0.894 0.910 0.805
O 0.697 0.502 0.906
O 0.072 0.928 -0.000
O 0.146 0.661 0.305
O 0.557 0.303 0.286
O 0.090 0.... |
Below is a description of a material. | The chemical formula is: V2O3F.
The XRD pattern shows main peaks at: 26.3°(0.91), 27.9°(1.0), 36.4°(0.97), 38.8°(0.11), 40.9°(0.22), 41.9°(0.18), 42.5°(0.07), 44.6°(0.06), 53.3°(0.56), 54.2°(0.17), 55.1°(0.56), 57.7°(0.19), 62.1°(0.08), 64.5°(0.08), 68.6°(0.39), 83.2°(0.06).
Generate atomic structure description with l... | JVASP-48384 | 4.65 4.65 11.66
90 90 93
V 0.001 0.999 0.999
V 0.001 0.999 0.251
V 0.020 0.980 0.501
V 0.020 0.980 0.749
V 0.539 0.461 0.125
V 0.479 0.521 0.625
V 0.472 0.528 0.874
V 0.472 0.528 0.376
O 0.808 0.192 0.125
O 0.698 0.705 0.751
O 0.698 0.705 0.499
O 0.701 0.696 0.249
O 0.701 0.696 0.001
O 0.295 0.302 0.751
O 0.304 0.299 0... |
Below is a description of a material. | The chemical formula is: CaNiP2O7.
The XRD pattern shows main peaks at: 16.3°(0.26), 20.2°(0.16), 27.7°(0.49), 29.5°(0.82), 30.0°(1.0), 30.4°(0.13), 31.6°(0.8), 32.1°(0.86), 34.8°(0.26), 37.2°(0.15), 38.9°(0.24), 41.9°(0.2), 43.5°(0.31), 45.9°(0.14), 49.7°(0.13), 52.1°(0.16), 54.0°(0.14), 54.5°(0.16), 57.2°(0.15), 61.1... | JVASP-98175 | 6.42 6.53 6.51
66 88 82
Ca 0.127 0.739 0.802
Ca 0.873 0.261 0.198
Ni 0.354 0.899 0.220
Ni 0.646 0.101 0.780
P 0.375 0.362 0.324
P 0.625 0.638 0.676
P 0.860 0.766 0.255
P 0.140 0.234 0.745
O 0.730 0.797 0.745
O 0.270 0.203 0.255
O 0.326 0.050 0.865
O 0.774 0.599 0.485
O 0.939 0.618 0.135
O 0.621 0.397 0.854
O 0.379 0.60... |
Below is a description of a material. | The chemical formula is: Ba4InPb.
The XRD pattern shows main peaks at: 24.9°(0.31), 29.3°(1.0), 30.7°(0.37), 43.9°(0.14), 46.8°(0.36), 51.2°(0.33), 57.8°(0.06), 60.1°(0.14), 60.9°(0.15), 69.7°(0.08), 71.8°(0.25), 75.3°(0.05), 82.8°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-64530 | 7.14 7.14 7.14
60 60 60
Ba 0.124 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.124 0.625
Ba 0.625 0.625 0.124
In 0.250 0.250 0.250
Pb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4LiTi.
The XRD pattern shows main peaks at: 14.9°(0.86), 28.8°(1.0), 30.1°(0.87), 34.9°(0.35), 38.2°(0.27), 45.9°(0.38), 50.2°(0.35), 52.7°(0.21), 59.0°(0.13), 59.7°(0.39), 62.7°(0.09), 64.8°(0.12), 70.4°(0.24), 73.8°(0.06), 81.1°(0.07), 81.7°(0.08), 84.3°(0.06), 86.3°(0.06).
Generate atomic ... | JVASP-64671 | 7.26 7.26 7.26
60 60 60
Ba 0.123 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.123 0.626
Ba 0.626 0.626 0.123
Li 0.250 0.250 0.250
Ti 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: FeMoO4.
The XRD pattern shows main peaks at: 14.5°(0.78), 19.4°(0.09), 24.1°(0.12), 25.3°(0.68), 29.3°(1.0), 32.8°(0.74), 38.9°(0.11), 41.6°(0.1), 42.2°(0.08), 44.6°(0.45), 47.2°(0.3), 53.8°(0.07), 54.6°(0.08), 56.5°(0.2), 58.5°(0.16), 62.5°(0.16), 63.1°(0.12), 65.4°(0.05), 67.0°(0.13).
Generat... | JVASP-98556 | 6.39 6.39 7.71
72 72 85
Fe 0.314 0.314 0.843
Fe 0.686 0.686 0.157
Fe 0.306 0.694 0.500
Fe 0.694 0.306 0.500
Mo 0.711 0.711 0.641
Mo 0.289 0.289 0.359
Mo 0.722 0.278 0.000
Mo 0.278 0.722 -0.000
O 0.344 0.641 0.763
O 0.319 0.004 0.418
O -0.009 0.686 0.085
O 0.004 0.319 0.418
O 0.345 0.345 0.081
O 0.658 0.658 0.426
O 0.00... |
Below is a description of a material. | The chemical formula is: Ba4TlCd.
The XRD pattern shows main peaks at: 24.8°(0.3), 29.1°(1.0), 30.5°(0.33), 43.6°(0.14), 46.4°(0.38), 50.8°(0.32), 57.3°(0.06), 59.6°(0.13), 60.4°(0.15), 69.1°(0.07), 71.2°(0.23), 74.7°(0.05), 82.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-64725 | 7.19 7.19 7.19
60 60 60
Ba 0.124 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.124 0.625
Ba 0.625 0.625 0.124
Tl 0.000 0.000 0.000
Cd 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4TlGe.
The XRD pattern shows main peaks at: 15.4°(0.1), 17.8°(0.07), 25.3°(0.29), 29.7°(1.0), 31.1°(0.45), 44.6°(0.12), 47.4°(0.4), 51.9°(0.33), 58.6°(0.06), 61.0°(0.14), 61.8°(0.18), 70.8°(0.07), 72.9°(0.23), 76.5°(0.06), 84.2°(0.08).
Generate atomic structure description with lattice length... | JVASP-64866 | 7.04 7.04 7.04
60 60 60
Ba 0.127 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.127 0.624
Ba 0.624 0.624 0.127
Tl 0.000 0.000 0.000
Ge 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Li2TiFe3O8.
The XRD pattern shows main peaks at: 18.9°(1.0), 36.7°(0.45), 38.5°(0.08), 44.7°(0.57), 59.0°(0.07), 65.1°(0.19), 82.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-42660 | 5.75 5.75 5.75
59 59 59
Li 0.123 0.123 0.123
Li 0.877 0.877 0.877
Ti 0.500 0.500 0.500
Fe 0.000 0.500 0.500
Fe 0.500 -0.000 0.500
Fe 0.500 0.500 0.000
O 0.264 0.264 0.264
O 0.258 0.258 0.717
O 0.258 0.717 0.258
O 0.717 0.258 0.258
O 0.283 0.742 0.742
O 0.742 0.283 0.742
O 0.742 0.742 0.283
O 0.736 0.736 0.736 |
Below is a description of a material. | The chemical formula is: ScPS4.
The XRD pattern shows main peaks at: 13.4°(1.0), 13.9°(0.13), 18.5°(0.19), 19.6°(0.14), 20.0°(0.46), 26.9°(0.13), 28.0°(0.21), 29.5°(0.23), 31.8°(0.5), 32.1°(0.5), 33.5°(0.65), 35.4°(0.14), 36.5°(0.2), 37.6°(0.12), 39.0°(0.13), 41.9°(0.16), 43.4°(0.23), 45.8°(0.16), 50.2°(0.11), 57.8°(0.... | JVASP-4510 | 6.24 6.47 6.65
85 88 81
Sc 0.795 0.303 0.935
Sc 0.205 0.697 0.065
P 0.691 0.735 0.193
P 0.309 0.265 0.807
S 0.578 0.238 0.630
S 0.422 0.762 0.370
S 0.885 0.963 0.219
S 0.115 0.037 0.781
S 0.596 0.718 0.899
S 0.404 0.282 0.101
S 0.918 0.470 0.256
S 0.082 0.530 0.744 |
Below is a description of a material. | The chemical formula is: VBO4.
The XRD pattern shows main peaks at: 22.2°(1.0), 26.3°(0.06), 36.1°(0.24), 44.0°(0.12), 45.2°(0.08), 57.3°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-44065 | 4.80 4.98 4.80
61 90 118
V 0.000 0.000 0.000
B 0.750 0.500 0.750
O 0.409 0.269 0.975
O 0.756 0.731 0.409
O 0.860 0.269 0.756
O 0.975 0.731 0.860 |
Below is a description of a material. | The chemical formula is: Li4TiS4.
The XRD pattern shows main peaks at: 16.7°(0.14), 17.3°(0.72), 21.5°(0.14), 27.3°(1.0), 29.5°(0.07), 30.6°(0.07), 35.4°(0.11), 43.0°(0.18), 43.9°(0.26), 46.2°(0.43), 52.5°(0.23), 53.7°(0.07), 56.4°(0.1), 57.6°(0.11), 63.8°(0.07), 70.8°(0.06), 74.1°(0.08), 82.3°(0.12), 87.1°(0.07), 88.1... | JVASP-90534 | 5.84 6.74 5.84
64 90 115
Li 0.500 0.000 0.000
Li 0.000 0.000 0.500
Li 0.717 0.433 0.283
Li 0.283 0.567 0.717
Ti 0.000 0.000 0.000
S 0.346 0.244 0.101
S 0.654 0.756 0.346
S 0.899 0.244 0.654
S 0.101 0.756 0.899 |
Below is a description of a material. | The chemical formula is: KNdO2.
The XRD pattern shows main peaks at: 14.2°(0.86), 28.7°(0.53), 30.0°(0.74), 34.4°(1.0), 37.4°(0.12), 44.5°(0.19), 48.5°(0.35), 50.2°(0.34), 52.5°(0.19), 57.3°(0.16), 58.9°(0.26), 59.6°(0.12), 62.3°(0.17), 72.4°(0.1), 81.4°(0.13), 84.0°(0.14).
Generate atomic structure description with la... | JVASP-50936 | 6.58 6.58 6.58
32 32 32
K 0.000 0.000 0.000
Nd 0.500 0.500 0.500
O 0.231 0.231 0.231
O 0.769 0.769 0.769 |
Below is a description of a material. | The chemical formula is: LiVF3.
The XRD pattern shows main peaks at: 23.5°(1.0), 32.2°(0.47), 34.6°(0.11), 39.7°(0.52), 42.2°(0.19), 48.0°(0.2), 52.5°(0.54), 55.7°(0.13), 60.5°(0.17), 61.9°(0.27).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-48750 | 5.19 5.19 5.58
62 62 60
Li 0.202 0.202 0.393
Li 0.702 0.702 0.893
V 0.494 0.494 0.519
V 0.994 0.994 0.019
F 0.403 0.080 0.741
F 0.276 0.580 0.241
F 0.903 0.276 0.241
F 0.776 0.403 0.741
F 0.080 0.776 0.741
F 0.580 0.903 0.241 |
Below is a description of a material. | The chemical formula is: Mg3Sb.
The XRD pattern shows main peaks at: 16.3°(0.29), 23.2°(0.83), 28.5°(0.31), 33.1°(0.44), 37.0°(1.0), 44.2°(0.19), 47.4°(0.38), 53.5°(0.08), 58.9°(0.18), 61.7°(0.25), 64.2°(0.1), 69.3°(0.2), 71.7°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-90582 | 6.27 6.27 5.41
90 90 120
Mg 0.329 0.165 0.250
Mg 0.835 0.165 0.250
Mg 0.835 0.671 0.250
Mg 0.671 0.835 0.750
Mg 0.165 0.329 0.750
Mg 0.165 0.835 0.750
Sb 0.333 0.667 0.250
Sb 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: KTmO2.
The XRD pattern shows main peaks at: 14.3°(1.0), 28.9°(0.36), 30.7°(0.39), 31.9°(0.73), 36.1°(0.95), 39.1°(0.15), 46.1°(0.21), 50.1°(0.34), 53.9°(0.31), 56.1°(0.2), 58.9°(0.16), 59.9°(0.06), 62.3°(0.25), 64.0°(0.11), 66.6°(0.15).
Generate atomic structure description with lattice lengths... | JVASP-50811 | 3.40 6.48 3.40
105 60 105
K 0.000 0.000 0.000
Tm 0.500 0.500 0.500
O 0.228 0.685 0.228
O 0.772 0.315 0.772 |
Below is a description of a material. | The chemical formula is: Na3SbTe3.
The XRD pattern shows main peaks at: 16.0°(0.22), 18.5°(0.09), 22.8°(0.66), 29.5°(1.0), 31.0°(0.07), 35.1°(0.55), 42.2°(0.33), 43.3°(0.06), 44.4°(0.18), 46.5°(0.13), 48.5°(0.35), 52.4°(0.07), 59.6°(0.2), 63.0°(0.1), 67.9°(0.06), 72.6°(0.05).
Generate atomic structure description with ... | JVASP-88834 | 9.57 9.57 9.57
90 90 90
Na 0.587 0.913 0.087
Na 0.182 0.182 0.182
Na 0.318 0.818 0.682
Na 0.682 0.318 0.818
Na 0.913 0.087 0.587
Na 0.087 0.587 0.913
Na 0.413 0.413 0.413
Na 0.329 0.171 0.829
Na 0.171 0.829 0.329
Na 0.829 0.329 0.171
Na 0.671 0.671 0.671
Na 0.818 0.682 0.318
Sb 0.541 0.041 0.459
Sb 0.959 0.959 0.959
Sb... |
Below is a description of a material. | The chemical formula is: PrAl.
The XRD pattern shows main peaks at: 14.9°(0.11), 19.0°(0.23), 21.5°(0.26), 23.1°(0.13), 27.9°(0.7), 31.0°(0.59), 33.9°(0.46), 34.7°(1.0), 36.6°(0.2), 39.0°(0.14), 45.8°(0.16), 50.0°(0.09), 52.8°(0.12), 53.3°(0.12), 53.9°(0.1), 56.3°(0.24), 57.1°(0.1), 57.6°(0.28), 61.3°(0.1), 70.2°(0.14)... | JVASP-91609 | 5.77 6.06 6.06
101 90 90
Pr 0.250 0.341 0.980
Pr 0.250 0.980 0.341
Pr 0.750 0.020 0.659
Pr 0.750 0.659 0.020
Al 0.250 0.804 0.804
Al 0.750 0.196 0.196
Al 0.000 0.500 0.500
Al 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: BaNdCo2O5.
The XRD pattern shows main peaks at: 22.7°(0.16), 23.7°(0.05), 32.3°(0.45), 33.0°(1.0), 40.5°(0.2), 46.4°(0.32), 48.4°(0.1), 58.1°(0.41), 59.5°(0.19), 67.7°(0.1), 69.3°(0.15), 77.0°(0.08), 77.4°(0.09), 87.5°(0.07).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-90337 | 3.92 3.91 7.52
90 90 90
Ba 0.500 0.500 0.500
Nd 0.500 0.500 0.000
Co 0.000 0.000 0.759
Co 0.000 0.000 0.241
O 0.500 0.000 0.798
O 0.500 0.000 0.202
O 0.000 0.500 0.798
O 0.000 0.500 0.202
O 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Rb2FeI4.
The XRD pattern shows main peaks at: 14.3°(0.05), 22.2°(0.09), 25.5°(1.0), 27.9°(0.28), 28.9°(0.52), 33.7°(0.16), 34.8°(0.17), 39.6°(0.06), 41.0°(0.08), 42.7°(0.23), 43.6°(0.11), 45.2°(0.16), 49.2°(0.06), 52.7°(0.15), 58.3°(0.08).
Generate atomic structure description with lattice leng... | JVASP-86781 | 7.57 8.01 10.33
90 109 90
Rb 0.199 0.744 0.037
Rb 0.297 0.744 0.588
Rb 0.703 0.244 0.412
Rb 0.801 0.244 0.963
Fe 0.802 0.744 0.214
Fe 0.198 0.244 0.786
I 0.632 0.744 0.945
I 0.582 0.744 0.362
I 0.028 0.488 0.280
I 0.368 0.244 0.055
I 0.971 0.500 0.720
I 0.418 0.244 0.638
I 0.972 0.988 0.720
I 0.029 0.000 0.280 |
Below is a description of a material. | The chemical formula is: LiV2F7.
The XRD pattern shows main peaks at: 16.9°(1.0), 18.2°(0.46), 19.3°(0.37), 24.6°(0.37), 27.2°(0.13), 32.5°(0.26), 38.0°(0.15), 38.5°(0.09), 39.2°(0.14), 39.9°(0.16), 40.4°(0.18), 40.9°(0.17), 44.3°(0.12), 50.0°(0.06), 54.6°(0.13), 55.3°(0.15), 56.1°(0.13), 61.5°(0.18).
Generate atomic s... | JVASP-43524 | 5.33 5.23 9.89
90 100 90
Li 0.500 0.054 0.750
Li 0.500 0.946 0.250
V 0.070 0.750 0.931
V 0.070 0.250 0.431
V 0.930 0.750 0.569
V 0.930 0.250 0.069
F 0.776 0.431 0.485
F 0.776 0.569 0.985
F 0.648 0.100 0.121
F 0.648 0.900 0.621
F 0.352 0.100 0.379
F 0.352 0.900 0.879
F 0.142 0.931 0.113
F 0.224 0.569 0.515
F 0.858 0.069... |
Below is a description of a material. | The chemical formula is: Li4Ti3V5O16.
The XRD pattern shows main peaks at: 18.6°(0.65), 19.9°(1.0), 25.7°(0.28), 33.3°(0.31), 35.5°(0.13), 36.1°(0.44), 36.8°(0.42), 40.4°(0.38), 45.8°(0.44), 52.6°(0.1), 60.9°(0.25), 63.7°(0.45).
Generate atomic structure description with lattice lengths, angles, coordinates and atom ty... | JVASP-43844 | 5.84 5.84 9.54
90 90 119
Li 0.331 0.661 0.105
Li 0.005 0.010 0.007
Li 0.002 0.003 0.502
Li 0.665 0.330 0.605
Ti 0.164 0.823 0.783
Ti 0.659 0.823 0.783
Ti 0.830 0.660 0.279
V 0.346 0.166 0.290
V 0.819 0.166 0.290
V 0.662 0.324 0.012
V 0.170 0.340 0.791
V 0.329 0.658 0.509
O 0.335 0.174 0.900
O 0.671 0.343 0.403
O 0.960 ... |
Below is a description of a material. | The chemical formula is: MgBe2N2.
The XRD pattern shows main peaks at: 17.4°(0.12), 39.4°(1.0), 50.6°(0.53), 54.1°(0.1), 62.9°(0.32), 66.1°(0.13), 76.8°(0.1), 84.8°(0.09), 87.6°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-3177 | 2.95 2.95 5.09
90 90 120
Mg 0.000 0.000 0.000
Be 0.667 0.333 0.372
Be 0.333 0.667 0.628
N 0.667 0.333 0.723
N 0.333 0.667 0.277 |
Below is a description of a material. | The chemical formula is: K3Rh.
The XRD pattern shows main peaks at: 13.3°(0.27), 20.9°(0.15), 23.1°(0.13), 26.8°(0.26), 31.4°(1.0), 32.5°(0.2), 39.4°(0.17), 40.2°(0.06), 42.6°(0.13), 47.3°(0.17), 57.2°(0.15), 57.9°(0.13), 58.5°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-38492 | 7.69 7.69 5.52
90 90 120
K 0.187 0.813 0.750
K 0.627 0.813 0.750
K 0.187 0.373 0.750
K 0.813 0.187 0.250
K 0.373 0.187 0.250
K 0.813 0.627 0.250
Rh 0.333 0.667 0.250
Rh 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: SiPd.
The XRD pattern shows main peaks at: 15.1°(0.61), 21.5°(0.65), 30.8°(1.0), 34.2°(0.36), 38.5°(0.37), 41.6°(0.09), 43.9°(0.2), 44.5°(0.21), 46.5°(0.29), 49.4°(0.75), 52.5°(0.2), 61.9°(0.24), 63.7°(0.07), 64.9°(0.11), 65.7°(0.07), 72.2°(0.1), 76.4°(0.1), 77.5°(0.2), 78.8°(0.08), 88.4°(0.18)... | JVASP-91657 | 4.68 6.31 6.31
82 68 68
Si 0.387 0.500 0.725
Si 0.613 0.500 0.275
Si 0.113 0.275 0.500
Si 0.887 0.725 0.500
Pd 0.178 0.500 0.144
Pd 0.822 0.500 0.856
Pd 0.322 0.856 0.500
Pd 0.678 0.144 0.500 |
Below is a description of a material. | The chemical formula is: NiS2.
The XRD pattern shows main peaks at: 17.7°(1.0), 29.7°(0.61), 34.8°(0.25), 40.3°(0.82), 52.7°(0.42), 55.0°(0.52), 56.0°(0.24), 68.4°(0.15), 79.7°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-243 | 3.47 10.03 3.47
90 119 90
Ni 0.667 0.250 0.333
Ni 0.333 0.750 0.667
S 0.333 0.139 0.667
S 0.333 0.361 0.667
S 0.667 0.639 0.333
S 0.667 0.861 0.333 |
Below is a description of a material. | The chemical formula is: HfGe2.
The XRD pattern shows main peaks at: 24.0°(0.08), 26.4°(0.18), 29.4°(0.1), 35.8°(0.18), 38.0°(1.0), 43.3°(0.12), 47.6°(0.13), 48.1°(0.14), 55.2°(0.05), 60.4°(0.07), 60.9°(0.07), 61.4°(0.07), 62.9°(0.05), 66.3°(0.06), 70.0°(0.09), 81.2°(0.06), 82.1°(0.1), 82.9°(0.1).
Generate atomic struc... | JVASP-98189 | 3.78 3.82 7.76
104 90 90
Hf 0.250 0.894 0.789
Hf 0.750 0.106 0.211
Ge 0.250 0.561 0.122
Ge 0.750 0.439 0.878
Ge 0.750 0.750 0.499
Ge 0.250 0.250 0.501 |
Below is a description of a material. | The chemical formula is: DyAl3.
The XRD pattern shows main peaks at: 19.3°(0.34), 23.3°(0.89), 30.1°(0.24), 36.0°(1.0), 39.1°(0.2), 43.1°(0.29), 47.6°(0.14), 49.5°(0.24), 50.1°(0.12), 59.6°(0.22), 62.5°(0.09), 68.8°(0.14), 74.3°(0.24), 76.3°(0.11).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-18823 | 4.20 4.20 5.48
112 112 90
Dy 0.000 0.000 0.000
Al 0.500 0.500 0.000
Al 0.250 0.750 0.500
Al 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: EuSnP.
The XRD pattern shows main peaks at: 23.8°(0.17), 29.4°(0.79), 30.8°(1.0), 37.0°(0.14), 43.3°(0.5), 44.1°(0.35), 54.0°(0.41), 55.6°(0.22), 58.9°(0.08), 64.2°(0.12), 72.3°(0.14), 72.9°(0.17), 73.6°(0.19), 80.6°(0.17), 88.6°(0.08).
Generate atomic structure description with lattice lengths... | JVASP-87913 | 4.10 4.10 9.03
90 90 90
Eu 0.750 0.750 0.165
Eu 0.250 0.250 0.835
Sn 0.250 0.250 0.446
Sn 0.750 0.750 0.554
P 0.750 0.750 0.853
P 0.250 0.250 0.147 |
Below is a description of a material. | The chemical formula is: LuSnRh.
The XRD pattern shows main peaks at: 34.0°(1.0), 36.3°(0.37), 36.7°(0.69), 41.4°(0.42), 44.1°(0.17), 49.4°(0.2), 50.3°(0.15), 56.5°(0.14), 62.9°(0.16), 66.4°(0.21), 67.4°(0.3), 73.2°(0.09), 77.4°(0.12), 82.5°(0.09).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-90237 | 3.69 7.55 7.55
119 90 90
Lu 0.500 0.599 -0.000
Lu 0.500 0.401 0.401
Lu 0.500 1.000 0.599
Sn 0.000 0.268 0.000
Sn 0.000 0.732 0.732
Sn 0.000 1.000 0.268
Rh 0.000 0.333 0.667
Rh 0.000 0.667 0.333
Rh 0.500 1.000 0.000 |
Below is a description of a material. | The chemical formula is: BaMg2V2O8.
The XRD pattern shows main peaks at: 14.2°(0.29), 20.1°(0.22), 23.2°(0.54), 25.3°(0.38), 27.8°(0.17), 28.6°(0.21), 30.9°(1.0), 31.3°(0.29), 32.0°(0.71), 37.1°(0.66), 42.5°(0.3), 43.4°(0.19), 45.0°(0.11), 45.9°(0.11), 47.5°(0.56), 61.1°(0.12), 62.4°(0.46).
Generate atomic structure de... | JVASP-89041 | 8.51 9.81 9.81
79 64 64
Ba 0.375 0.250 0.750
Ba 0.125 0.750 0.250
Ba 0.625 0.750 0.250
Ba 0.875 0.250 0.750
Mg 0.957 0.250 0.086
Mg 0.043 0.750 0.914
Mg 0.457 0.586 0.750
Mg 0.793 0.914 0.750
Mg 0.707 0.750 0.586
Mg 0.543 0.414 0.250
Mg 0.293 0.250 0.414
Mg 0.207 0.086 0.250
V 0.750 0.081 0.419
V 0.250 0.419 0.081
V 0.... |
Below is a description of a material. | The chemical formula is: FeSbO4.
The XRD pattern shows main peaks at: 19.8°(0.2), 27.0°(1.0), 33.7°(0.13), 35.1°(0.62), 38.5°(0.2), 40.2°(0.05), 53.1°(0.64), 55.6°(0.16), 60.8°(0.07), 62.8°(0.12), 67.5°(0.22), 80.5°(0.11), 87.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-46861 | 5.58 5.58 5.58
72 107 66
Fe 0.742 0.758 0.500
Fe 0.492 0.508 0.000
Sb 0.252 0.248 0.500
Sb 0.002 0.998 0.000
O 0.071 0.739 0.809
O 0.551 0.258 0.810
O 0.511 0.798 0.691
O -0.008 0.318 0.690
O 0.511 0.179 0.309
O -0.008 0.699 0.310
O 0.452 0.739 0.191
O 0.932 0.258 0.190 |
Below is a description of a material. | The chemical formula is: Ba3In2P4.
The XRD pattern shows main peaks at: 24.0°(1.0), 25.0°(0.14), 27.1°(0.33), 28.0°(0.11), 32.7°(0.44), 33.5°(0.32), 35.8°(0.33), 39.3°(0.07), 40.4°(0.12), 46.0°(0.09), 49.2°(0.11), 53.3°(0.11), 56.3°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates ... | JVASP-88546 | 7.12 8.94 8.94
75 90 90
Ba 0.455 0.251 0.994
Ba 0.545 0.749 0.006
Ba 0.955 0.994 0.251
Ba 0.750 0.401 0.599
Ba 0.250 0.599 0.401
Ba 0.045 0.006 0.749
In 0.585 0.826 0.581
In 0.915 0.419 0.174
In 0.415 0.174 0.419
In 0.085 0.581 0.826
P 0.973 0.289 0.941
P 0.027 0.711 0.059
P 0.473 0.941 0.289
P 0.566 0.429 0.256
P 0.93... |
Below is a description of a material. | The chemical formula is: NaPN2.
The XRD pattern shows main peaks at: 21.9°(0.23), 36.1°(1.0), 51.9°(0.12), 64.9°(0.35), 76.6°(0.09), 87.6°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-3117 | 4.97 4.97 4.97
90 119 119
Na 0.000 0.500 0.500
Na 0.500 0.250 0.750
P 0.500 0.750 0.250
P 0.000 0.000 0.000
N 0.624 0.875 -0.001
N 0.876 0.001 0.625
N 0.376 0.375 0.251
N 0.124 0.749 0.125 |
Below is a description of a material. | The chemical formula is: Be2CuIr.
The XRD pattern shows main peaks at: 16.8°(0.84), 31.3°(0.21), 34.0°(0.15), 35.7°(1.0), 44.9°(0.42), 46.9°(0.56), 48.2°(0.21), 51.9°(0.11), 57.5°(0.14), 61.9°(0.07), 65.4°(0.12), 68.0°(0.09), 71.0°(0.17), 75.7°(0.07), 76.8°(0.23), 80.1°(0.11), 84.2°(0.22), 88.1°(0.11).
Generate atomic ... | JVASP-65030 | 2.86 2.86 5.28
90 90 90
Be 0.000 0.000 0.007
Be 0.500 0.500 0.239
Cu 0.000 0.000 0.460
Ir 0.500 0.500 0.794 |
Below is a description of a material. | The chemical formula is: Ni5O4.
The XRD pattern shows main peaks at: 27.8°(0.6), 34.2°(1.0), 39.7°(0.77), 44.6°(0.71), 49.2°(0.49), 57.4°(0.95), 61.3°(0.33), 68.6°(0.2), 72.1°(0.07), 75.5°(0.1), 78.9°(0.27), 85.6°(0.08), 88.9°(0.26).
Generate atomic structure description with lattice lengths, angles, coordinates and at... | JVASP-90118 | 4.54 4.54 4.54
90 90 90
Ni 0.956 0.956 0.956
Ni 0.544 0.544 0.956
Ni 0.544 0.956 0.544
Ni 0.956 0.544 0.544
Ni 0.250 0.250 0.250
O 0.512 0.512 0.512
O 0.988 0.988 0.512
O 0.988 0.512 0.988
O 0.512 0.988 0.988 |
Below is a description of a material. | The chemical formula is: MnAgO2.
The XRD pattern shows main peaks at: 14.2°(0.14), 28.7°(0.51), 34.8°(1.0), 37.0°(0.72), 40.5°(0.25), 50.4°(0.34), 60.9°(0.25), 68.6°(0.24), 72.0°(0.1), 73.4°(0.09), 82.8°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-36852 | 3.04 3.04 12.46
90 90 120
Mn 0.000 0.000 0.500
Mn 0.000 0.000 0.000
Ag 0.667 0.333 0.750
Ag 0.333 0.667 0.250
O 0.667 0.333 0.920
O 0.333 0.667 0.080
O 0.333 0.667 0.420
O 0.667 0.333 0.580 |
Below is a description of a material. | The chemical formula is: LaCu5.
The XRD pattern shows main peaks at: 29.4°(0.39), 34.4°(0.29), 39.9°(0.31), 41.0°(1.0), 44.1°(0.27), 45.9°(0.11), 57.1°(0.13), 58.6°(0.11), 61.0°(0.19), 66.1°(0.21), 72.5°(0.15), 79.0°(0.15), 89.0°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-86375 | 5.21 5.21 4.11
90 90 120
La 0.000 0.000 0.000
Cu 0.000 0.500 0.500
Cu 0.333 0.667 0.000
Cu 0.667 0.333 0.000
Cu 0.500 0.000 0.500
Cu 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ba4ZnPd.
The XRD pattern shows main peaks at: 15.6°(0.2), 25.7°(0.15), 30.2°(1.0), 31.6°(0.5), 36.6°(0.12), 40.0°(0.06), 45.2°(0.07), 48.1°(0.32), 52.7°(0.32), 62.0°(0.12), 62.8°(0.21), 74.2°(0.21), 77.8°(0.05), 85.7°(0.07).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-64014 | 6.94 6.94 6.94
60 60 60
Ba 0.126 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.126 0.625
Ba 0.625 0.625 0.126
Zn 0.000 0.000 0.000
Pd 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: AlFePO5.
The XRD pattern shows main peaks at: 12.5°(1.0), 16.9°(0.11), 18.4°(0.22), 20.9°(0.62), 23.6°(0.1), 26.5°(0.11), 27.9°(0.43), 28.5°(0.17), 29.3°(0.59), 32.1°(0.27), 33.2°(0.11), 34.2°(0.4), 36.5°(0.41), 38.1°(0.16), 39.5°(0.11), 42.9°(0.09), 53.4°(0.1), 55.9°(0.09), 58.6°(0.1), 63.6°(0... | JVASP-97389 | 5.48 7.18 10.48
90 89 98
Al 0.546 0.360 0.175
Al 0.954 0.640 0.675
Al 0.046 0.360 0.325
Al 0.454 0.640 0.825
Fe 0.102 0.017 0.142
Fe 0.898 0.983 0.858
Fe 0.602 0.017 0.358
Fe 0.398 0.983 0.642
P 0.442 0.222 0.902
P 0.558 0.778 0.098
P 0.942 0.222 0.598
P 0.058 0.778 0.402
O 0.604 0.608 0.179
O 0.396 0.392 0.821
O 0.896... |
Below is a description of a material. | The chemical formula is: SiHgP2.
The XRD pattern shows main peaks at: 17.6°(0.6), 27.7°(1.0), 29.6°(0.24), 31.3°(0.18), 33.6°(0.07), 36.2°(0.29), 43.6°(0.14), 44.9°(0.19), 46.6°(0.33), 48.6°(0.08), 53.6°(0.31), 56.5°(0.14), 65.4°(0.06), 74.9°(0.12), 84.0°(0.11).
Generate atomic structure description with lattice length... | JVASP-91567 | 5.71 5.71 6.70
115 115 90
Si 0.750 0.250 0.500
Si 0.500 0.500 0.000
Hg 0.250 0.750 0.500
Hg 0.000 0.000 0.000
P 0.125 0.581 0.750
P 0.625 0.169 0.750
P 0.419 0.375 0.250
P 0.831 0.875 0.250 |
Below is a description of a material. | The chemical formula is: Ba4MgTe.
The XRD pattern shows main peaks at: 15.0°(0.33), 24.6°(0.12), 28.9°(1.0), 30.2°(0.6), 35.0°(0.15), 38.3°(0.09), 46.0°(0.36), 50.4°(0.32), 52.9°(0.07), 59.1°(0.13), 59.9°(0.24), 70.6°(0.23), 74.0°(0.05), 81.3°(0.07).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-64331 | 7.25 7.25 7.25
60 60 60
Ba 0.121 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.121 0.626
Ba 0.626 0.626 0.121
Mg 0.250 0.250 0.250
Te 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: CeMg6Cu.
The XRD pattern shows main peaks at: 14.4°(0.19), 16.0°(0.92), 23.4°(0.43), 24.5°(0.39), 28.9°(0.2), 32.1°(0.63), 32.4°(0.41), 34.5°(0.65), 37.5°(1.0), 39.3°(0.21), 40.8°(0.17), 43.7°(0.12), 45.6°(0.12), 50.2°(0.24), 53.2°(0.15), 54.1°(0.11), 55.3°(0.15), 67.5°(0.2), 70.9°(0.15), 72.6°... | JVASP-92200 | 6.90 6.90 4.82
90 90 126
Ce 0.298 0.202 0.750
Mg 0.191 0.817 0.250
Mg 0.683 0.309 0.250
Mg 0.697 0.803 0.250
Mg 0.324 0.680 0.750
Mg 0.820 0.176 0.750
Mg 0.853 0.647 0.750
Cu 0.135 0.365 0.250 |
Below is a description of a material. | The chemical formula is: ZrSn.
The XRD pattern shows main peaks at: 22.5°(0.07), 27.7°(0.11), 28.7°(0.15), 32.1°(0.19), 33.7°(0.44), 35.0°(0.41), 36.7°(1.0), 40.3°(0.07), 44.8°(0.06), 45.9°(0.09), 48.3°(0.13), 59.4°(0.08), 62.0°(0.08), 63.9°(0.2), 70.0°(0.1), 70.8°(0.11).
Generate atomic structure description with latt... | JVASP-90772 | 3.11 5.12 12.43
90 90 90
Zr 0.000 0.000 0.537
Zr 0.500 0.000 0.295
Zr 0.000 0.500 0.705
Zr 0.500 0.500 0.463
Sn 0.000 0.000 0.067
Sn 0.500 0.000 0.758
Sn 0.000 0.500 0.242
Sn 0.500 0.500 0.933 |
Below is a description of a material. | The chemical formula is: Sr3Pr2B4O12.
The XRD pattern shows main peaks at: 16.6°(0.16), 19.0°(0.23), 22.4°(0.26), 22.7°(0.22), 23.5°(0.34), 24.1°(0.12), 26.6°(0.23), 28.5°(1.0), 29.4°(0.3), 30.9°(0.75), 31.9°(0.19), 32.7°(0.14), 33.2°(0.27), 38.2°(0.29), 43.0°(0.17), 45.8°(0.12), 46.4°(0.12), 48.3°(0.13), 50.7°(0.14), ... | JVASP-97928 | 7.33 8.85 16.71
90 90 90
Sr 0.696 0.649 0.675
Sr 0.680 0.652 0.427
Sr 0.180 0.848 0.427
Sr 0.820 0.152 0.927
Sr 0.038 0.327 0.722
Sr 0.962 0.673 0.222
Sr 0.462 0.827 0.222
Sr 0.196 0.851 0.675
Sr 0.804 0.149 0.175
Sr 0.320 0.348 0.927
Sr 0.304 0.351 0.175
Sr 0.538 0.173 0.722
Pr 0.819 0.035 0.555
Pr 0.968 0.671 0.884
P... |
Below is a description of a material. | The chemical formula is: EuAgP.
The XRD pattern shows main peaks at: 24.1°(0.15), 26.7°(0.19), 33.4°(1.0), 42.4°(0.53), 46.4°(0.12), 55.0°(0.25), 64.7°(0.24), 71.8°(0.22), 77.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-88842 | 4.27 4.27 7.82
90 90 120
Eu 0.000 0.000 0.000
Eu 0.000 0.000 0.500
Ag 0.667 0.333 0.250
Ag 0.333 0.667 0.750
P 0.667 0.333 0.750
P 0.333 0.667 0.250 |
Below is a description of a material. | The chemical formula is: Mg5Si6.
The XRD pattern shows main peaks at: 13.6°(0.22), 22.7°(0.21), 34.1°(0.29), 34.9°(1.0), 35.2°(0.92), 37.0°(0.77), 37.6°(0.72), 38.6°(0.61), 40.5°(0.37), 41.7°(0.4), 44.5°(0.79), 50.0°(0.13), 59.3°(0.09), 61.7°(0.22), 62.6°(0.23), 66.8°(0.11), 74.7°(0.09), 75.8°(0.11), 77.4°(0.09), 80.0°... | JVASP-98811 | 15.20 4.07 6.94
90 110 90
Mg 0.000 0.000 -0.000
Mg 0.500 0.500 0.000
Mg 0.345 0.000 0.065
Mg 0.655 0.000 0.935
Mg 0.845 0.500 0.065
Mg 0.155 0.500 0.935
Mg 0.424 0.000 0.632
Mg 0.576 0.000 0.368
Mg 0.924 0.500 0.632
Mg 0.076 0.500 0.368
Si 0.792 0.000 0.369
Si 0.208 0.000 0.631
Si 0.308 0.500 0.743
Si 0.692 0.500 0.257... |
Below is a description of a material. | The chemical formula is: SmCoSb2.
The XRD pattern shows main peaks at: 22.3°(0.06), 27.6°(0.16), 30.4°(0.22), 34.5°(1.0), 37.3°(0.07), 41.4°(0.41), 47.9°(0.06), 50.5°(0.12), 51.8°(0.15), 55.0°(0.16), 56.9°(0.08), 59.9°(0.15), 68.4°(0.11), 71.0°(0.23).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-90815 | 4.37 4.37 9.65
90 90 90
Sm 0.750 0.750 0.740
Sm 0.250 0.250 0.260
Co 0.250 0.750 0.500
Co 0.750 0.250 0.500
Sb 0.250 0.750 0.000
Sb 0.750 0.250 0.000
Sb 0.750 0.750 0.362
Sb 0.250 0.250 0.638 |
Below is a description of a material. | The chemical formula is: BaSb2Au2.
The XRD pattern shows main peaks at: 16.0°(0.18), 19.8°(0.08), 25.4°(0.08), 26.6°(0.08), 30.0°(0.72), 30.3°(1.0), 35.8°(0.44), 36.7°(0.47), 41.2°(0.35), 41.7°(0.26), 44.3°(0.11), 44.8°(0.13), 47.2°(0.13), 48.2°(0.13), 52.2°(0.29), 58.8°(0.1), 60.6°(0.09), 62.0°(0.13), 73.5°(0.07), 88.... | JVASP-86905 | 4.90 5.02 11.11
91 90 90
Ba 0.250 0.261 0.757
Ba 0.750 0.739 0.243
Sb 0.750 0.247 0.501
Sb 0.250 0.753 0.499
Sb 0.250 0.198 0.123
Sb 0.750 0.802 0.877
Au 0.750 0.304 0.001
Au 0.750 0.747 0.632
Au 0.250 0.253 0.368
Au 0.250 0.696 0.999 |
Below is a description of a material. | The chemical formula is: Y6N2O5.
The XRD pattern shows main peaks at: 11.8°(0.13), 16.6°(0.07), 20.4°(0.13), 21.8°(0.06), 23.0°(0.08), 24.3°(0.08), 32.2°(0.72), 37.4°(1.0), 37.8°(0.48), 53.6°(0.16), 54.2°(0.81), 64.0°(0.19), 64.5°(0.2), 67.4°(0.16), 67.9°(0.14).
Generate atomic structure description with lattice length... | JVASP-42229 | 4.76 5.91 7.58
97 90 113
Y 0.291 0.582 0.859
Y 0.565 0.131 0.715
Y 0.145 0.290 0.420
Y 0.855 0.710 0.576
Y 0.709 0.418 0.137
Y 0.434 0.869 0.281
N 0.357 0.715 0.572
N 0.642 0.285 0.424
O 0.079 0.158 0.700
O 0.500 -0.000 0.998
O 0.772 0.544 0.852
O 0.921 0.842 0.296
O 0.227 0.456 0.144 |
Below is a description of a material. | The chemical formula is: Ba4NbIn.
The XRD pattern shows main peaks at: 15.4°(0.11), 25.3°(0.19), 29.8°(1.0), 31.2°(0.44), 36.1°(0.08), 44.6°(0.08), 47.5°(0.36), 52.0°(0.32), 61.1°(0.13), 61.9°(0.2), 73.1°(0.22), 84.3°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64606 | 7.03 7.03 7.03
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
Nb 0.000 0.000 0.000
In 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Nd3MnBi5.
The XRD pattern shows main peaks at: 27.4°(0.12), 28.2°(0.23), 29.5°(0.14), 31.5°(0.95), 32.1°(0.74), 33.2°(1.0), 46.9°(0.33), 49.6°(0.18), 50.0°(0.12), 51.1°(0.26), 52.0°(0.15), 56.6°(0.11), 58.0°(0.09), 62.5°(0.1), 66.6°(0.19).
Generate atomic structure description with lattice leng... | JVASP-86851 | 9.65 9.65 6.50
90 90 120
Nd 0.000 0.381 0.750
Nd 0.619 0.000 0.250
Nd 0.619 0.619 0.750
Nd -0.000 0.619 0.250
Nd 0.381 0.381 0.250
Nd 0.381 -0.000 0.750
Mn 0.000 0.000 0.000
Mn 0.000 0.000 0.500
Bi -0.000 0.253 0.250
Bi 0.747 0.747 0.250
Bi 0.000 0.747 0.750
Bi 0.747 -0.000 0.750
Bi 0.667 0.333 0.000
Bi 0.333 0.667 0.5... |
Below is a description of a material. | The chemical formula is: V3H4O8.
The XRD pattern shows main peaks at: 10.2°(0.31), 15.0°(0.81), 17.1°(0.15), 19.1°(0.2), 20.4°(0.19), 24.0°(0.73), 26.4°(1.0), 30.2°(0.08), 30.8°(0.41), 33.0°(0.21), 36.7°(0.26), 38.7°(0.19), 41.0°(0.11), 48.4°(0.19), 53.2°(0.23), 55.2°(0.2), 57.6°(0.21), 59.2°(0.09), 60.5°(0.08), 74.8°(... | JVASP-97505 | 8.91 8.91 5.96
83 96 157
V 0.000 0.000 0.500
V 0.807 0.193 0.658
V 0.193 0.807 0.342
H 0.918 0.082 0.098
H 0.082 0.918 0.902
H 0.791 0.209 0.084
H 0.209 0.791 0.916
O 0.964 0.036 0.213
O 0.036 0.964 0.787
O 0.895 0.105 0.576
O 0.105 0.895 0.424
O 0.827 0.173 0.969
O 0.173 0.827 0.031
O 0.740 0.260 0.356
O 0.260 0.740 0... |
Below is a description of a material. | The chemical formula is: ZnSeO4.
The XRD pattern shows main peaks at: 19.3°(0.08), 21.7°(0.13), 23.6°(0.89), 25.6°(0.51), 32.3°(0.45), 33.5°(1.0), 36.7°(0.59), 41.7°(0.17), 45.9°(0.06), 47.1°(0.1), 48.4°(0.22), 52.7°(0.26), 56.0°(0.16), 58.3°(0.22), 60.5°(0.16), 63.2°(0.36), 66.1°(0.11), 67.5°(0.09), 68.8°(0.17), 87.0°... | JVASP-49779 | 4.94 4.94 6.57
90 90 68
Zn 0.000 0.000 0.000
Zn 0.000 0.000 0.500
Se 0.353 0.353 0.250
Se 0.647 0.647 0.750
O 0.277 0.770 0.750
O 0.230 0.723 0.250
O 0.247 0.247 0.036
O 0.247 0.247 0.464
O 0.753 0.753 0.536
O 0.753 0.753 0.964
O 0.723 0.230 0.250
O 0.770 0.277 0.750 |
Below is a description of a material. | The chemical formula is: VOF3.
The XRD pattern shows main peaks at: 18.7°(0.24), 20.8°(0.32), 24.4°(0.8), 25.3°(1.0), 26.3°(0.45), 26.9°(0.55), 31.4°(0.1), 33.7°(0.25), 38.6°(0.2), 41.9°(0.11), 42.4°(0.56), 47.0°(0.08), 48.2°(0.52), 51.0°(0.14), 54.1°(0.11), 55.5°(0.1), 58.3°(0.08), 66.4°(0.14), 67.1°(0.13), 82.9°(0.07... | JVASP-48579 | 5.56 4.84 9.11
90 90 90
V 0.180 0.104 0.109
V 0.320 0.896 0.609
V 0.680 0.396 0.891
V 0.820 0.604 0.391
O 0.138 0.739 0.496
O 0.362 0.261 -0.004
O 0.638 0.761 0.504
O 0.862 0.239 0.004
F 0.611 0.700 -0.012
F 0.889 0.300 0.488
F 0.619 0.454 0.268
F 0.595 0.116 0.766
F 0.405 0.616 0.734
F 0.119 0.046 0.732
F 0.111 0.800 ... |
Below is a description of a material. | The chemical formula is: Dy3Co2Ge4.
The XRD pattern shows main peaks at: 24.7°(0.33), 33.4°(0.7), 34.2°(1.0), 35.0°(0.71), 36.0°(0.11), 38.9°(0.12), 40.2°(0.12), 40.8°(0.19), 43.3°(0.45), 43.7°(0.46), 48.9°(0.1), 51.7°(0.15), 56.6°(0.23), 57.3°(0.18), 61.2°(0.15), 65.5°(0.18), 68.8°(0.1), 69.9°(0.11), 73.9°(0.15), 78.1... | JVASP-90341 | 4.15 5.71 8.02
106 90 111
Dy 0.376 0.752 0.307
Dy 0.624 0.248 0.693
Dy 0.000 0.000 0.000
Co 0.307 0.614 0.627
Co 0.693 0.386 0.373
Ge 0.097 0.193 0.397
Ge 0.903 0.807 0.603
Ge 0.707 0.414 0.081
Ge 0.293 0.586 0.919 |
Below is a description of a material. | The chemical formula is: Sb2RuC6O6F12.
The XRD pattern shows main peaks at: 13.2°(0.51), 14.6°(0.16), 15.6°(0.31), 21.4°(1.0), 22.1°(0.38), 24.6°(0.06), 25.8°(0.12), 26.6°(0.23), 29.4°(0.16), 31.4°(0.36), 34.8°(0.08), 37.1°(0.14), 38.3°(0.28), 38.8°(0.18), 43.6°(0.24), 50.7°(0.15), 54.7°(0.14), 59.7°(0.18), 60.5°(0.09)... | JVASP-98619 | 8.06 8.06 12.14
90 90 90
Sb 0.000 0.500 0.250
Sb 0.000 0.500 0.750
Sb 0.500 0.000 0.750
Sb 0.500 0.000 0.250
Ru 0.000 0.000 0.000
Ru 0.500 0.500 0.500
C 0.786 0.869 0.000
C 0.286 0.631 0.500
C 0.714 0.369 0.500
C 0.631 0.714 0.500
C 0.869 0.214 0.000
C 0.131 0.786 0.000
C 0.000 0.000 0.834
C 0.500 0.500 0.334
C 0.500 0... |
Below is a description of a material. | The chemical formula is: Sr2CoWO6.
The XRD pattern shows main peaks at: 19.4°(0.31), 22.5°(0.08), 31.9°(1.0), 37.7°(0.06), 45.4°(0.16), 45.9°(0.26), 56.8°(0.26), 66.9°(0.1), 76.2°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86586 | 5.62 5.60 5.59
60 60 59
Sr 0.249 0.250 0.253
Sr 0.751 0.750 0.747
Co 0.500 0.500 0.500
W 0.000 0.000 0.000
O 0.206 0.788 0.726
O 0.794 0.212 0.274
O 0.707 0.260 0.807
O 0.293 0.740 0.193
O 0.226 0.259 0.738
O 0.774 0.741 0.262 |
Below is a description of a material. | The chemical formula is: KCrPO4F.
The XRD pattern shows main peaks at: 13.9°(0.12), 15.6°(0.24), 16.3°(1.0), 21.5°(0.09), 25.2°(0.07), 26.0°(0.3), 26.6°(0.23), 29.0°(0.82), 32.6°(0.87), 34.0°(0.16), 36.0°(0.11), 40.8°(0.09), 41.8°(0.11), 43.4°(0.1), 44.6°(0.25), 51.9°(0.07), 53.5°(0.2), 54.1°(0.15), 58.2°(0.07), 67.6°(... | JVASP-97684 | 6.34 10.56 12.75
90 90 90
K 0.804 0.192 0.605
K 0.196 0.692 0.395
K 0.304 0.692 0.895
K 0.696 0.192 0.105
K 0.775 0.946 0.382
K 0.225 0.446 0.618
K 0.275 0.446 0.118
K 0.725 0.946 0.882
Cr 0.747 0.500 0.753
Cr 0.253 -0.000 0.247
Cr 0.000 0.248 0.886
Cr 0.500 0.748 0.614
Cr 0.500 0.248 0.386
Cr 0.247 -0.000 0.747
Cr 0.7... |
Below is a description of a material. | The chemical formula is: Ba4LiSe.
The XRD pattern shows main peaks at: 15.0°(0.64), 29.0°(1.0), 30.3°(0.77), 35.1°(0.24), 38.4°(0.18), 46.2°(0.36), 50.6°(0.33), 53.1°(0.13), 59.3°(0.12), 60.1°(0.33), 63.1°(0.06), 65.2°(0.08), 70.9°(0.23), 74.3°(0.06), 81.6°(0.06), 82.3°(0.07).
Generate atomic structure description with... | JVASP-64873 | 7.22 7.22 7.22
60 60 60
Ba 0.120 0.627 0.627
Ba 0.627 0.627 0.627
Ba 0.627 0.120 0.627
Ba 0.627 0.627 0.120
Li 0.250 0.250 0.250
Se 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4SnPd.
The XRD pattern shows main peaks at: 15.7°(0.08), 25.9°(0.2), 30.4°(1.0), 31.8°(0.46), 36.9°(0.07), 45.6°(0.1), 48.5°(0.35), 53.2°(0.29), 62.5°(0.13), 63.3°(0.19), 74.8°(0.23), 78.5°(0.05), 86.5°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-63968 | 6.89 6.89 6.89
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
Sn 0.000 0.000 0.000
Pd 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Rb2AgAu3I8.
The XRD pattern shows main peaks at: 8.6°(0.06), 13.6°(0.22), 15.2°(0.5), 17.3°(0.07), 19.7°(0.19), 23.6°(0.1), 24.3°(0.28), 24.8°(0.31), 26.8°(0.3), 29.5°(0.16), 30.8°(1.0), 32.0°(0.14), 36.5°(0.18), 36.9°(0.12), 46.9°(0.13), 47.5°(0.31), 47.9°(0.15), 57.9°(0.09).
Generate atomic s... | JVASP-98568 | 7.59 7.66 20.99
100 90 119
Rb 0.735 0.414 0.593
Rb 0.679 0.414 0.093
Rb 0.265 0.586 0.407
Rb 0.321 0.586 0.907
Ag 0.974 0.000 0.250
Ag 0.026 0.000 0.750
Au 0.000 0.000 0.500
Au 0.594 0.194 0.302
Au 0.406 0.806 0.698
Au 0.400 0.806 0.198
Au 0.600 0.194 0.802
Au 0.000 0.000 0.000
I 0.583 0.644 0.252
I 0.333 0.099 0.935
I... |
Below is a description of a material. | The chemical formula is: VCr2C2.
The XRD pattern shows main peaks at: 35.3°(0.45), 39.2°(0.38), 41.3°(0.13), 41.8°(0.48), 43.0°(1.0), 43.4°(0.37), 45.3°(0.48), 50.8°(0.31), 51.2°(0.18), 62.5°(0.12), 65.6°(0.16), 66.0°(0.13), 66.5°(0.1), 73.2°(0.15), 73.7°(0.09), 75.5°(0.09), 79.1°(0.08), 80.6°(0.11), 81.7°(0.22), 82.1°... | JVASP-86447 | 2.85 4.81 7.10
90 90 107
V 0.404 0.809 0.750
V 0.596 0.191 0.250
Cr 0.141 0.281 0.574
Cr 0.859 0.719 0.426
Cr 0.859 0.719 0.074
Cr 0.141 0.281 0.926
C 0.250 0.499 0.250
C 0.750 0.501 0.750
C 0.500 0.000 0.500
C 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4MoPd.
The XRD pattern shows main peaks at: 15.9°(0.12), 26.0°(0.19), 30.6°(1.0), 32.0°(0.49), 37.1°(0.09), 45.9°(0.08), 48.9°(0.35), 53.5°(0.31), 62.9°(0.12), 63.8°(0.18), 75.4°(0.23), 79.1°(0.05), 87.2°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-63924 | 6.85 6.85 6.85
60 60 60
Ba 0.124 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.124 0.625
Ba 0.625 0.625 0.124
Mo 0.250 0.250 0.250
Pd 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: AgF3.
The XRD pattern shows main peaks at: 20.4°(0.39), 27.2°(1.0), 35.7°(0.19), 40.1°(0.09), 45.4°(0.24), 59.1°(0.22), 64.2°(0.11), 82.1°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-97997 | 5.03 5.03 14.99
90 90 120
Ag 0.333 0.667 0.250
Ag 0.667 0.333 0.083
Ag 0.333 0.667 0.583
Ag 0.333 0.667 0.917
Ag 0.667 0.333 0.750
Ag 0.667 0.333 0.417
F 0.657 0.657 -0.000
F 0.343 -0.000 0.667
F 0.657 0.657 0.333
F 0.343 0.343 0.833
F 0.657 0.000 0.167
F 0.000 0.343 0.000
F 0.000 0.657 0.167
F -0.000 0.343 0.333
F 0.0... |
Below is a description of a material. | The chemical formula is: HoCo3B2.
The XRD pattern shows main peaks at: 20.6°(0.35), 36.3°(1.0), 41.9°(0.81), 47.3°(0.56), 61.3°(0.09), 65.0°(0.36), 72.8°(0.13), 76.5°(0.15), 77.1°(0.23), 87.7°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86505 | 4.98 4.98 3.02
90 90 120
Ho 0.000 0.000 0.000
Co 0.500 0.000 0.500
Co 0.000 0.500 0.500
Co 0.500 0.500 0.500
B 0.667 0.333 0.000
B 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: Ba4ZnPb.
The XRD pattern shows main peaks at: 15.2°(0.11), 17.6°(0.05), 24.9°(0.25), 29.3°(1.0), 30.7°(0.37), 43.9°(0.12), 46.7°(0.37), 51.1°(0.29), 57.7°(0.05), 60.0°(0.12), 60.8°(0.17), 69.6°(0.06), 71.8°(0.23), 82.7°(0.07).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-64389 | 7.14 7.14 7.14
60 60 60
Ba 0.128 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.128 0.624
Ba 0.624 0.624 0.128
Zn 0.000 0.000 0.000
Pb 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: BaLiCa.
The XRD pattern shows main peaks at: 18.1°(1.0), 20.9°(0.17), 29.8°(0.77), 35.1°(0.58), 36.7°(0.06), 42.6°(0.13), 46.7°(0.25), 48.0°(0.09), 52.9°(0.29), 56.4°(0.18), 61.9°(0.09), 65.1°(0.18), 70.2°(0.12), 73.2°(0.07), 81.0°(0.09), 85.7°(0.14), 88.6°(0.12).
Generate atomic structure desc... | JVASP-64680 | 6.00 6.00 6.00
60 60 60
Ba 0.750 0.750 0.750
Li 0.500 0.500 0.500
Ca 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4TlCu.
The XRD pattern shows main peaks at: 15.1°(0.1), 17.4°(0.07), 24.7°(0.27), 29.1°(1.0), 30.4°(0.44), 43.5°(0.12), 46.3°(0.4), 50.7°(0.32), 57.2°(0.05), 59.5°(0.14), 60.2°(0.18), 69.0°(0.06), 71.0°(0.23), 74.5°(0.05), 81.9°(0.07).
Generate atomic structure description with lattice length... | JVASP-64262 | 7.21 7.21 7.21
60 60 60
Ba 0.124 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.124 0.625
Ba 0.625 0.625 0.124
Tl 0.000 0.000 0.000
Cu 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Sb2S3O12.
The XRD pattern shows main peaks at: 10.1°(0.15), 18.7°(0.7), 20.3°(0.6), 21.3°(0.3), 22.5°(0.23), 22.8°(0.31), 23.3°(0.51), 24.3°(0.19), 26.6°(0.16), 28.4°(1.0), 29.6°(0.24), 31.6°(0.23), 33.3°(0.22), 34.0°(0.3), 36.7°(0.19), 38.6°(0.17), 39.4°(0.24), 40.6°(0.2), 42.6°(0.14), 46.7°(0... | JVASP-97812 | 4.75 13.06 14.47
100 90 90
Sb 0.412 0.925 0.284
Sb 0.310 0.827 0.933
Sb 0.810 0.673 0.567
Sb 0.690 0.173 0.067
Sb 0.912 0.575 0.216
Sb 0.088 0.425 0.784
Sb 0.588 0.075 0.716
Sb 0.190 0.327 0.433
S 0.863 0.942 0.109
S 0.363 0.558 0.391
S 0.637 0.442 0.609
S 0.825 0.651 0.822
S 0.325 0.849 0.678
S 0.137 0.058 0.891
S 0.6... |
Below is a description of a material. | The chemical formula is: Tm2ZnS4.
The XRD pattern shows main peaks at: 15.6°(0.3), 19.4°(0.55), 24.5°(0.43), 26.6°(0.45), 27.1°(0.63), 27.8°(0.67), 28.4°(0.17), 30.3°(0.09), 33.8°(0.09), 38.3°(0.11), 39.3°(1.0), 43.0°(0.18), 43.6°(0.14), 45.3°(0.09), 46.9°(0.21), 49.9°(0.09), 51.4°(0.11), 53.6°(0.11), 62.8°(0.16), 65.6... | JVASP-98361 | 6.29 7.76 13.33
90 90 90
Tm 0.000 0.000 0.000
Tm 0.000 0.500 0.000
Tm 0.500 0.500 0.500
Tm 0.996 0.750 0.734
Tm 0.496 0.250 0.766
Tm 0.004 0.250 0.266
Tm 0.504 0.750 0.234
Tm 0.500 0.000 0.500
Zn 0.412 0.750 0.908
Zn 0.912 0.250 0.592
Zn 0.588 0.250 0.092
Zn 0.088 0.750 0.408
S 0.724 0.750 0.410
S 0.224 0.250 0.090
S 0... |
Below is a description of a material. | The chemical formula is: Mn3Se3O10.
The XRD pattern shows main peaks at: 13.6°(0.2), 24.2°(0.67), 25.1°(1.0), 25.9°(0.25), 28.3°(0.39), 29.3°(0.39), 30.3°(0.62), 31.7°(0.13), 32.3°(0.57), 33.7°(0.43), 36.6°(0.54), 38.0°(0.12), 38.5°(0.16), 51.0°(0.19), 51.6°(0.14), 53.2°(0.29), 56.5°(0.18), 56.8°(0.16), 62.4°(0.13), 66... | JVASP-98504 | 6.89 8.14 9.52
64 68 64
Mn 0.000 0.500 -0.000
Mn 0.500 0.500 0.000
Mn 0.622 0.840 0.917
Mn 0.378 0.160 0.083
Mn 0.000 0.000 0.500
Mn 0.500 0.000 0.500
Se 0.883 0.071 0.163
Se 0.872 0.586 0.670
Se 0.128 0.414 0.330
Se 0.519 0.297 0.664
Se 0.481 0.703 0.336
Se 0.117 0.929 0.837
O 0.938 0.502 0.215
O 0.062 0.498 0.785
O 0... |
Below is a description of a material. | The chemical formula is: Ba2TiSe.
The XRD pattern shows main peaks at: 21.7°(0.14), 30.9°(1.0), 44.2°(0.17), 49.8°(0.07), 54.9°(0.36), 64.4°(0.11), 73.1°(0.16), 89.6°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64103 | 5.79 5.79 5.79
60 60 60
Ba 0.750 0.750 0.750
Ba 0.250 0.250 0.250
Ti 0.500 0.500 0.500
Se 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: CoOF.
The XRD pattern shows main peaks at: 28.3°(1.0), 36.4°(0.76), 40.5°(0.1), 41.9°(0.2), 48.3°(0.06), 55.6°(0.57), 58.7°(0.11), 66.4°(0.07), 71.0°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-42809 | 4.45 4.45 11.86
90 90 90
Co 0.976 0.961 -0.001
Co 0.039 0.024 0.251
Co 0.983 0.964 0.501
Co 0.036 0.017 0.749
Co 0.539 0.461 0.125
Co 0.474 0.526 0.625
Co 0.480 0.530 0.377
Co 0.470 0.520 0.873
O 0.828 0.172 0.125
O 0.676 0.691 0.502
O 0.689 0.671 -0.002
O 0.309 0.324 0.748
O 0.329 0.311 0.252
O 0.186 0.811 0.872
O 0.1... |
Below is a description of a material. | The chemical formula is: Ba4TaSn.
The XRD pattern shows main peaks at: 25.6°(0.3), 30.1°(1.0), 31.5°(0.38), 45.1°(0.12), 48.0°(0.34), 52.6°(0.32), 59.4°(0.06), 61.8°(0.13), 62.6°(0.15), 71.8°(0.07), 74.0°(0.24), 77.6°(0.05), 85.5°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-64055 | 6.96 6.96 6.96
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
Ta 0.000 0.000 0.000
Sn 0.250 0.250 0.250 |
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