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: CaBiAu.
The XRD pattern shows main peaks at: 22.2°(0.74), 36.6°(1.0), 43.2°(0.42), 52.7°(0.17), 65.9°(0.37), 77.8°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-56075 | 4.91 4.91 4.91
60 60 60
Ca 0.000 0.000 0.000
Bi 0.500 0.500 0.500
Au 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba5As3.
The XRD pattern shows main peaks at: 21.5°(0.1), 23.3°(0.16), 25.7°(0.24), 28.6°(0.29), 30.0°(1.0), 31.0°(0.76), 32.5°(0.5), 41.1°(0.09), 44.8°(0.23), 46.0°(0.27), 47.6°(0.12), 49.6°(0.15), 50.2°(0.17), 58.9°(0.18), 61.1°(0.08).
Generate atomic structure description with lattice lengths... | JVASP-58235 | 9.54 9.54 7.63
90 90 120
Ba 0.743 -0.000 0.250
Ba 0.257 0.000 0.750
Ba 0.743 0.743 0.750
Ba -0.000 0.743 0.250
Ba 0.257 0.257 0.250
Ba 0.000 0.257 0.750
Ba 0.333 0.667 0.500
Ba 0.667 0.333 0.000
Ba 0.667 0.333 0.500
Ba 0.333 0.667 0.000
As 0.000 0.392 0.250
As 0.392 0.392 0.750
As 0.608 -0.000 0.750
As 0.392 0.000 0.25... |
Below is a description of a material. | The chemical formula is: Pa3B.
The XRD pattern shows main peaks at: 20.4°(0.27), 29.1°(0.25), 35.8°(1.0), 41.6°(0.49), 46.8°(0.14), 51.5°(0.11), 60.3°(0.31), 64.3°(0.07), 72.1°(0.4), 75.9°(0.11), 83.2°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-125664 | 4.34 4.34 4.34
90 90 90
Pa 0.000 0.500 0.000
Pa 0.500 0.000 0.000
Pa 0.500 0.500 0.500
B 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: LiMnO2.
The XRD pattern shows main peaks at: 18.3°(1.0), 32.9°(0.25), 36.7°(0.22), 37.1°(0.17), 38.7°(0.43), 45.2°(0.45), 61.0°(0.36), 65.9°(0.13), 79.1°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-57303 | 5.67 5.67 6.14
117 117 90
Li 0.500 -0.000 0.000
Li 0.500 0.500 0.500
Li 0.500 0.500 0.000
Li 0.000 0.500 0.500
Mn -0.000 0.000 0.500
Mn 0.000 0.500 0.000
Mn 0.500 0.000 0.500
Mn 0.000 0.000 0.000
O 0.253 0.772 0.507
O 0.235 0.253 0.007
O 0.747 0.228 0.493
O 0.747 0.765 0.493
O 0.228 0.747 0.993
O 0.765 0.747 0.993
O 0.... |
Below is a description of a material. | The chemical formula is: ZrTlF3.
The XRD pattern shows main peaks at: 20.5°(0.19), 27.3°(1.0), 30.9°(0.62), 37.4°(0.17), 41.7°(0.4), 45.9°(0.24), 52.8°(0.25), 54.9°(0.1), 56.4°(0.2), 64.5°(0.08), 65.6°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-116089 | 4.41 4.41 4.39
82 82 82
Zr 0.514 0.514 0.456
Tl 0.993 0.990 0.007
F 0.011 0.504 0.507
F 0.474 0.471 0.963
F 0.508 0.010 0.508 |
Below is a description of a material. | The chemical formula is: TmBeO3.
The XRD pattern shows main peaks at: 25.3°(1.0), 36.0°(0.98), 44.5°(0.66), 51.9°(0.34), 58.6°(0.41), 64.8°(0.39), 76.4°(0.2), 82.0°(0.23), 87.5°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-39003 | 3.53 3.53 3.53
90 90 90
Tm 0.000 0.000 0.000
Be 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: HfH2C3O4.
The XRD pattern shows main peaks at: 15.5°(1.0), 20.9°(0.71), 21.9°(0.39), 24.3°(0.39), 24.8°(0.3), 26.2°(0.37), 26.9°(0.26), 29.4°(0.26), 31.4°(0.16), 31.8°(0.36), 34.8°(0.2), 35.3°(0.17), 36.6°(0.16), 37.0°(0.11), 42.2°(0.25), 42.5°(0.19), 44.0°(0.12), 45.7°(0.15), 47.8°(0.16), 48.8... | JVASP-101938 | 4.39 4.52 5.83
85 77 70
Hf 0.715 0.183 0.554
H 0.224 0.693 0.036
H 0.784 0.775 0.106
C 0.054 0.471 0.352
C 0.026 0.592 0.098
C 0.055 0.355 0.921
O -0.018 0.758 0.481
O 0.388 0.295 0.358
O 0.332 0.145 0.841
O 0.795 0.372 0.849 |
Below is a description of a material. | The chemical formula is: Lu2ZnAu.
The XRD pattern shows main peaks at: 22.1°(0.09), 36.4°(1.0), 43.0°(0.05), 52.4°(0.16), 65.5°(0.36), 77.3°(0.1), 88.6°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41534 | 4.94 4.94 4.94
60 60 60
Lu 0.000 0.000 0.000
Lu 0.500 0.500 0.500
Zn 0.750 0.750 0.750
Au 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: SmCoO3.
The XRD pattern shows main peaks at: 23.7°(0.14), 33.7°(1.0), 41.6°(0.18), 48.4°(0.31), 54.6°(0.07), 60.3°(0.38), 70.9°(0.18), 80.8°(0.15), 85.7°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-111395 | 3.76 3.76 3.76
90 90 90
Sm 0.500 0.500 0.500
Co 0.000 0.000 0.000
O 0.500 0.000 0.000
O 0.000 0.500 0.000
O 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Cu3NF3.
The XRD pattern shows main peaks at: 21.2°(0.34), 30.1°(0.4), 37.1°(0.5), 43.1°(1.0), 48.5°(0.14), 53.5°(0.15), 62.6°(0.57), 66.9°(0.06), 71.0°(0.06), 75.1°(0.19), 79.0°(0.16), 86.8°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-106929 | 4.20 4.20 4.20
90 90 90
Cu 0.500 0.000 0.500
Cu 0.500 0.500 0.000
Cu 0.000 0.500 0.500
N 0.500 0.500 0.500
F 0.000 0.500 0.000
F 0.000 0.000 0.500
F 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: LiZrInRh.
The XRD pattern shows main peaks at: 23.7°(0.26), 27.4°(0.12), 39.2°(1.0), 56.6°(0.16), 71.0°(0.31), 84.3°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-192800 | 4.60 4.60 4.60
60 60 59
Li 0.500 0.500 0.500
Rh -0.000 0.000 -0.000
Zr 0.750 0.750 0.750
In 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: LiCeGe2.
The XRD pattern shows main peaks at: 14.0°(0.53), 22.7°(0.32), 23.9°(0.16), 27.6°(0.39), 30.3°(0.17), 32.1°(1.0), 33.9°(0.61), 35.8°(0.82), 38.4°(0.17), 41.2°(0.17), 42.3°(0.25), 43.0°(0.27), 45.7°(0.3), 47.2°(0.23), 52.0°(0.08), 54.2°(0.12), 58.2°(0.12), 64.5°(0.3), 69.4°(0.1), 75.8°(... | JVASP-154353 | 3.97 7.84 10.64
90 90 90
Li 0.250 0.487 0.394
Li 0.750 0.013 0.894
Li 0.750 0.513 0.606
Li 0.250 0.987 0.106
Ce 0.250 0.135 0.635
Ce 0.750 0.365 0.135
Ce 0.750 0.865 0.365
Ce 0.250 0.635 0.865
Ge 0.250 0.157 0.310
Ge 0.750 0.343 0.810
Ge 0.750 0.843 0.690
Ge 0.250 0.657 0.190
Ge 0.250 0.228 0.935
Ge 0.750 0.272 0.435
G... |
Below is a description of a material. | The chemical formula is: La3NdGa4O12.
The XRD pattern shows main peaks at: 22.7°(0.09), 32.3°(1.0), 39.8°(0.08), 46.3°(0.27), 57.6°(0.3), 67.6°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-122477 | 7.83 5.56 5.53
89 90 90
La 0.000 0.533 0.993
La 0.500 0.970 0.493
La 0.500 0.466 0.008
Nd 0.000 0.041 0.510
Ga 0.249 0.502 0.500
Ga 0.751 0.999 0.001
Ga 0.751 0.502 0.500
Ga 0.249 0.999 0.001
O 0.710 0.714 0.214
O 0.288 0.215 0.284
O 0.290 0.714 0.214
O 0.712 0.215 0.284
O 0.792 0.282 0.781
O 0.000 0.986 0.083
O 0.500 ... |
Below is a description of a material. | The chemical formula is: CaBiClO2.
The XRD pattern shows main peaks at: 11.8°(0.98), 14.4°(0.47), 20.9°(0.53), 24.3°(0.23), 25.9°(1.0), 26.9°(0.81), 28.3°(0.19), 30.9°(0.56), 32.1°(0.64), 32.4°(0.59), 36.3°(0.42), 40.7°(0.21), 42.1°(0.19), 43.6°(0.3), 46.7°(0.19), 48.0°(0.21), 49.7°(0.25), 54.4°(0.31), 54.8°(0.22), 55.... | JVASP-26417 | 6.39 4.15 7.79
90 105 90
Ca 0.671 0.250 0.921
Ca 0.329 0.750 0.079
Bi 0.682 0.250 0.409
Bi 0.318 0.750 0.591
Cl 0.056 0.250 0.813
Cl 0.944 0.750 0.187
O 0.529 0.750 0.401
O 0.471 0.250 0.599
O 0.512 0.750 0.858
O 0.488 0.250 0.142 |
Below is a description of a material. | The chemical formula is: K2CoI4.
The XRD pattern shows main peaks at: 14.9°(0.11), 16.5°(0.22), 19.6°(0.24), 22.6°(0.24), 25.6°(0.89), 26.2°(1.0), 26.9°(0.19), 28.5°(0.46), 30.0°(0.73), 33.3°(0.22), 37.9°(0.3), 38.7°(0.11), 42.9°(0.56), 43.4°(0.14), 45.8°(0.2), 46.2°(0.31), 47.5°(0.12), 51.3°(0.11), 53.5°(0.28), 60.8°(... | JVASP-140331 | 7.93 7.69 9.51
71 90 90
K 0.750 0.774 0.553
K 0.250 0.226 0.447
K 0.750 0.736 0.070
K 0.250 0.264 0.930
Co 0.750 0.215 0.701
Co 0.250 0.785 0.299
I 0.750 0.394 0.421
I 0.250 0.606 0.579
I -0.003 0.006 0.239
I 0.003 -0.006 0.761
I 0.497 -0.006 0.761
I 0.503 0.006 0.239
I 0.750 0.409 0.880
I 0.250 0.591 0.120 |
Below is a description of a material. | The chemical formula is: NiAu.
The XRD pattern shows main peaks at: 29.2°(0.34), 41.8°(1.0), 51.8°(0.1), 60.5°(0.15), 68.6°(0.13), 76.3°(0.33).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-161098 | 3.06 3.06 3.06
90 90 90
Ni 0.500 0.500 0.500
Au 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Rb2GaHgBr6.
The XRD pattern shows main peaks at: 16.2°(0.44), 22.9°(0.42), 28.2°(0.36), 32.7°(1.0), 46.9°(0.72), 58.3°(0.25), 68.5°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-105054 | 7.75 7.75 7.75
60 60 60
Rb 0.750 0.750 0.750
Rb 0.250 0.250 0.250
Ga 0.000 0.000 0.000
Hg 0.500 0.500 0.500
Br 0.762 0.238 0.238
Br 0.238 0.238 0.762
Br 0.238 0.762 0.762
Br 0.238 0.762 0.238
Br 0.762 0.238 0.762
Br 0.762 0.762 0.238 |
Below is a description of a material. | The chemical formula is: K3Mn.
The XRD pattern shows main peaks at: 25.7°(0.12), 26.5°(1.0), 29.8°(0.23), 31.2°(0.32), 33.4°(0.06), 43.7°(0.23), 44.7°(0.08), 46.8°(0.06), 50.9°(0.15), 52.8°(0.17), 54.7°(0.08), 70.1°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-91776 | 8.10 8.10 8.30
119 119 90
K 0.291 0.209 0.000
K 0.709 0.791 0.000
K 0.209 0.709 0.000
K 0.791 0.291 -0.000
K 0.750 0.750 0.500
K 0.250 0.250 0.500
Mn 0.250 0.750 0.500
Mn 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: Sr2BeSe.
The XRD pattern shows main peaks at: 20.2°(0.18), 23.4°(0.14), 33.3°(1.0), 39.3°(0.09), 47.8°(0.18), 53.9°(0.06), 59.5°(0.37), 69.9°(0.11), 79.7°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-179762 | 5.38 5.38 5.38
60 60 60
Sr 0.250 0.250 0.250
Sr 0.750 0.750 0.750
Be -0.000 -0.000 0.000
Se 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: ThP12Ru4.
The XRD pattern shows main peaks at: 15.4°(0.45), 21.9°(0.05), 26.8°(0.23), 31.1°(1.0), 34.9°(0.51), 41.5°(0.43), 44.6°(0.15), 47.4°(0.07), 50.2°(0.12), 55.3°(0.53), 57.8°(0.29), 62.5°(0.09), 64.8°(0.09), 71.5°(0.07), 73.7°(0.19), 75.8°(0.06), 80.0°(0.08).
Generate atomic structure de... | JVASP-159143 | 7.04 7.04 7.04
109 109 109
Th 0.000 0.000 0.000
P 0.355 0.144 0.499
P 0.355 0.856 0.211
P 0.645 0.144 0.789
P 0.856 0.211 0.355
P 0.144 0.499 0.355
P 0.211 0.355 0.856
P 0.144 0.789 0.645
P 0.789 0.645 0.144
P 0.501 0.645 0.856
P 0.499 0.355 0.144
P 0.856 0.501 0.645
P 0.645 0.856 0.501
Ru -0.000 0.500 0.000
Ru 0.000 0... |
Below is a description of a material. | The chemical formula is: Be2SeCl.
The XRD pattern shows main peaks at: 15.6°(0.28), 26.2°(0.13), 30.7°(1.0), 31.5°(0.32), 37.4°(0.42), 40.8°(0.11), 41.4°(0.08), 49.7°(0.33), 54.0°(0.15), 55.6°(0.18), 62.4°(0.05), 63.4°(0.23), 63.8°(0.13), 78.2°(0.06), 81.2°(0.13), 88.4°(0.06).
Generate atomic structure description with... | JVASP-71515 | 3.40 3.40 5.68
90 90 90
Be 0.000 0.000 0.957
Be 0.500 0.500 0.282
Se 0.500 0.500 0.899
Cl 0.000 0.000 0.362 |
Below is a description of a material. | The chemical formula is: Li2S.
The XRD pattern shows main peaks at: 25.3°(0.42), 26.4°(0.61), 29.4°(1.0), 36.9°(0.2), 46.6°(0.43), 47.2°(0.59), 53.8°(0.23), 56.1°(0.13), 68.5°(0.2), 72.7°(0.07), 75.8°(0.11), 86.9°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-34678 | 3.90 6.75 7.04
90 90 90
Li 0.724 0.417 0.592
Li 0.224 0.917 0.908
Li 0.224 0.583 0.408
Li 0.225 0.917 0.592
Li 0.225 0.583 0.092
Li 0.725 0.417 0.908
Li 0.724 0.083 0.092
Li 0.725 0.083 0.408
S 0.224 0.583 0.750
S 0.724 0.417 0.250
S 0.724 0.083 0.750
S 0.224 0.917 0.250 |
Below is a description of a material. | The chemical formula is: DyAl2.
The XRD pattern shows main peaks at: 19.5°(0.59), 32.2°(1.0), 37.9°(0.95), 46.2°(0.08), 57.4°(0.39), 67.3°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-19838 | 5.56 5.56 5.56
60 60 60
Dy 0.125 0.125 0.125
Dy 0.875 0.875 0.875
Al 0.500 0.000 0.500
Al 0.000 0.500 0.500
Al 0.500 0.500 0.500
Al 0.500 0.500 -0.000 |
Below is a description of a material. | The chemical formula is: MoF.
The XRD pattern shows main peaks at: 30.3°(0.62), 43.4°(1.0), 53.9°(0.18), 63.1°(0.16), 71.6°(0.23), 79.7°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-127475 | 2.95 2.95 2.95
90 90 90
Mo 0.500 0.500 0.500
F 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: LiY2PtO.
The XRD pattern shows main peaks at: 18.7°(0.53), 30.1°(0.49), 35.7°(1.0), 37.9°(0.47), 42.6°(0.14), 47.8°(0.12), 49.2°(0.25), 51.8°(0.08), 54.7°(0.16), 62.6°(0.23), 63.7°(0.05), 66.0°(0.08), 67.1°(0.31), 75.6°(0.13), 76.6°(0.06), 81.1°(0.15).
Generate atomic structure description with... | JVASP-191244 | 4.74 4.74 3.80
90 90 90
Y 0.000 0.500 -0.000
Y 0.500 0.000 0.000
O 0.000 0.000 0.000
Pt 0.500 0.500 0.500
Li 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: MgMnO.
The XRD pattern shows main peaks at: 19.5°(0.43), 32.4°(0.2), 38.1°(1.0), 39.5°(0.29), 52.0°(0.1), 57.8°(0.25), 61.6°(0.08), 70.7°(0.13), 71.3°(0.13), 72.3°(0.24).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-186801 | 3.19 3.19 4.56
90 90 120
Mg 0.000 -0.000 0.000
Mn 0.333 0.667 0.500
O 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: VZnSi.
The XRD pattern shows main peaks at: 24.4°(0.26), 34.3°(0.06), 42.6°(0.99), 42.9°(1.0), 56.1°(0.1), 62.0°(0.31), 72.4°(0.06), 78.4°(0.3), 88.0°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-185353 | 4.22 4.22 2.61
90 90 120
V -0.000 0.000 0.000
Zn 0.667 0.333 0.500
Si 0.333 0.667 0.500 |
Below is a description of a material. | The chemical formula is: CdAg3.
The XRD pattern shows main peaks at: 37.2°(1.0), 43.2°(0.47), 62.8°(0.3), 75.3°(0.35), 79.3°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-111256 | 4.19 4.19 4.19
90 90 90
Cd 0.000 0.000 0.000
Ag 0.000 0.500 0.500
Ag 0.500 0.000 0.500
Ag 0.500 0.500 0.000 |
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: Y2AgRu.
The XRD pattern shows main peaks at: 36.3°(1.0), 52.3°(0.17), 65.3°(0.34), 77.1°(0.1), 88.3°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-79965 | 4.95 4.95 4.95
60 60 60
Y 0.000 0.000 0.000
Y 0.500 0.500 0.500
Ag 0.250 0.250 0.250
Ru 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: ScAlNi2.
The XRD pattern shows main peaks at: 29.5°(0.12), 42.3°(1.0), 61.3°(0.17), 77.3°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-16372 | 4.28 4.28 4.28
60 60 60
Sc 0.500 0.500 0.500
Al 0.000 0.000 0.000
Ni 0.250 0.250 0.250
Ni 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: KBaAg2Te4.
The XRD pattern shows main peaks at: 7.4°(0.27), 14.8°(0.15), 22.3°(0.16), 26.9°(0.29), 29.9°(0.11), 31.4°(1.0), 39.3°(0.48), 41.0°(0.22), 50.1°(0.1), 56.8°(0.13), 66.3°(0.23).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-177520 | 4.59 4.59 12.40
79 79 90
K 0.119 0.119 0.762
Ba 0.881 0.881 0.237
Ag 0.249 0.749 0.503
Ag 0.749 0.249 0.503
Te 0.998 0.498 0.003
Te 0.498 0.998 0.003
Te 0.677 0.677 0.646
Te 0.328 0.328 0.343 |
Below is a description of a material. | The chemical formula is: TaV3N4.
The XRD pattern shows main peaks at: 21.0°(0.6), 29.9°(0.54), 36.9°(1.0), 42.8°(0.86), 48.2°(0.33), 53.1°(0.23), 62.2°(0.57), 66.4°(0.15), 70.5°(0.1), 74.6°(0.36), 78.5°(0.18), 82.4°(0.07), 86.2°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-107085 | 4.22 4.22 4.22
90 90 90
Ta 0.500 0.500 0.500
V 0.000 0.000 0.500
V 0.000 0.500 0.000
V 0.500 0.000 0.000
N 0.500 0.500 0.000
N 0.500 0.000 0.500
N 0.000 0.500 0.500
N 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: TbFe4Si2.
The XRD pattern shows main peaks at: 25.0°(0.23), 27.1°(0.27), 35.7°(0.15), 37.2°(1.0), 40.0°(0.44), 43.4°(0.25), 47.2°(0.25), 49.0°(0.22), 53.0°(0.07), 55.8°(0.05), 59.0°(0.19), 62.1°(0.06), 65.1°(0.2), 67.0°(0.09), 70.8°(0.19), 76.5°(0.09), 83.8°(0.09), 87.3°(0.09).
Generate atomic ... | JVASP-172321 | 3.72 7.12 7.12
90 90 90
Tb -0.000 0.000 0.000
Tb 0.500 0.500 0.500
Fe -0.000 0.146 0.583
Fe 0.000 0.854 0.417
Fe 0.500 0.917 0.646
Fe 0.500 0.354 0.083
Fe 0.500 0.083 0.354
Fe 0.500 0.646 0.917
Fe -0.000 0.583 0.146
Fe 0.000 0.417 0.854
Si -0.000 0.280 0.280
Si 0.000 0.720 0.720
Si 0.500 0.220 0.780
Si 0.500 0.780 0.22... |
Below is a description of a material. | The chemical formula is: BeCuSe2.
The XRD pattern shows main peaks at: 12.4°(0.3), 24.9°(0.93), 27.2°(0.27), 32.5°(0.18), 39.8°(1.0), 41.4°(0.09), 45.7°(0.05), 51.1°(0.11), 54.4°(0.61), 60.7°(0.29), 61.8°(0.05), 64.8°(0.07), 77.8°(0.17), 80.5°(0.06), 85.9°(0.11).
Generate atomic structure description with lattice lengt... | JVASP-68532 | 7.54 7.54 7.54
154 154 36
Be 0.500 0.500 0.000
Cu 0.750 0.250 0.500
Se 0.000 0.000 0.000
Se 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: Rb2YInCl6.
The XRD pattern shows main peaks at: 15.8°(0.14), 22.5°(1.0), 27.6°(0.14), 32.0°(0.76), 39.5°(0.44), 45.9°(0.51), 57.0°(0.15), 66.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109253 | 7.91 7.91 7.91
60 60 60
Rb 0.750 0.750 0.750
Rb 0.250 0.250 0.250
Y 0.000 0.000 0.000
In 0.500 0.500 0.500
Cl 0.766 0.234 0.234
Cl 0.234 0.234 0.766
Cl 0.234 0.766 0.766
Cl 0.234 0.766 0.234
Cl 0.766 0.234 0.766
Cl 0.766 0.766 0.234 |
Below is a description of a material. | The chemical formula is: Hf2OsRu.
The XRD pattern shows main peaks at: 39.2°(1.0), 56.7°(0.19), 71.1°(0.37), 84.4°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-105770 | 4.59 4.59 4.59
60 60 60
Hf 0.250 0.250 0.250
Hf 0.750 0.750 0.750
Os 0.500 0.500 0.500
Ru 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Pr2CuNi.
The XRD pattern shows main peaks at: 25.0°(0.15), 35.7°(1.0), 51.4°(0.17), 58.0°(0.07), 64.1°(0.32), 75.6°(0.1), 86.5°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-157279 | 5.03 5.03 5.03
60 60 60
Pr 0.000 0.000 0.000
Pr 0.500 0.500 0.500
Cu 0.250 0.250 0.250
Ni 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Tl3BSe3.
The XRD pattern shows main peaks at: 21.1°(0.08), 21.7°(0.36), 23.5°(0.08), 26.0°(0.21), 28.9°(0.42), 30.2°(0.23), 30.6°(1.0), 31.5°(0.34), 32.0°(0.44), 32.5°(0.19), 33.7°(0.19), 37.2°(0.29), 43.0°(0.08), 45.2°(0.1), 47.5°(0.19), 48.0°(0.09), 52.6°(0.1), 55.8°(0.09), 56.2°(0.17), 57.4°... | JVASP-12920 | 5.63 10.26 6.87
90 97 90
Tl 0.731 0.056 0.333
Tl 0.269 0.556 0.667
Tl 0.269 0.944 0.667
Tl 0.731 0.444 0.333
Tl 0.195 0.250 0.017
Tl 0.805 0.750 0.983
B 0.610 0.250 0.738
B 0.390 0.750 0.262
Se 0.245 0.584 0.167
Se 0.755 0.084 0.833
Se 0.755 0.416 0.833
Se 0.245 0.916 0.167
Se 0.684 0.750 0.450
Se 0.316 0.250 0.550 |
Below is a description of a material. | The chemical formula is: Sm3DyS4.
The XRD pattern shows main peaks at: 27.5°(0.71), 31.8°(1.0), 45.6°(0.69), 54.1°(0.35), 56.7°(0.22), 66.5°(0.11), 73.4°(0.11), 75.6°(0.26), 84.4°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109366 | 3.97 5.63 7.97
90 90 90
Sm 0.500 0.500 0.251
Sm 0.000 0.000 0.500
Sm 0.500 0.500 0.749
Dy 0.000 0.000 0.000
S 0.000 0.500 0.500
S 0.500 0.000 0.757
S 0.000 0.500 0.000
S 0.500 0.000 0.243 |
Below is a description of a material. | The chemical formula is: TbSnIr.
The XRD pattern shows main peaks at: 23.7°(0.13), 26.5°(0.09), 32.9°(0.77), 35.8°(1.0), 36.5°(0.34), 41.6°(0.51), 43.4°(0.36), 46.1°(0.27), 63.8°(0.28), 67.0°(0.36), 77.1°(0.11), 78.6°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-100273 | 7.52 7.52 3.94
90 90 120
Tb 0.594 -0.000 0.000
Tb -0.000 0.594 0.000
Tb 0.406 0.406 0.000
Sn 0.260 -0.000 0.500
Sn -0.000 0.260 0.500
Sn 0.740 0.740 0.500
Ir 0.333 0.667 0.500
Ir 0.667 0.333 0.500
Ir 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Rb2NaTaF6.
The XRD pattern shows main peaks at: 17.7°(0.5), 29.1°(1.0), 34.3°(0.26), 41.6°(0.37), 51.6°(0.41), 60.4°(0.23), 76.0°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-108600 | 6.13 6.13 6.13
60 60 60
Rb 0.750 0.750 0.750
Rb 0.250 0.250 0.250
Na 0.500 0.500 0.500
Ta 0.000 0.000 0.000
F 0.759 0.241 0.241
F 0.241 0.241 0.759
F 0.241 0.759 0.759
F 0.241 0.759 0.241
F 0.759 0.241 0.759
F 0.759 0.759 0.241 |
Below is a description of a material. | The chemical formula is: LiAsO3.
The XRD pattern shows main peaks at: 18.8°(1.0), 21.9°(0.58), 24.5°(0.39), 33.0°(0.26), 36.8°(0.29), 41.6°(0.66), 50.2°(0.11), 54.0°(0.5), 66.3°(0.19), 71.2°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-10536 | 5.51 5.51 5.51
52 52 52
Li 0.866 0.866 0.866
Li 0.134 0.134 0.134
As 0.661 0.661 0.661
As 0.339 0.339 0.339
O 0.065 0.708 0.449
O 0.449 0.065 0.708
O 0.292 0.551 0.935
O 0.935 0.292 0.551
O 0.551 0.935 0.292
O 0.708 0.449 0.065 |
Below is a description of a material. | The chemical formula is: LiBO.
The XRD pattern shows main peaks at: 17.0°(0.27), 22.6°(1.0), 28.4°(0.29), 32.1°(0.38), 36.6°(0.12), 46.1°(0.1), 51.9°(0.13), 58.1°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-113439 | 3.94 3.94 5.20
90 90 90
Li 0.000 0.000 0.682
B 0.000 0.000 0.259
O 0.000 0.000 0.022 |
Below is a description of a material. | The chemical formula is: CdAu3.
The XRD pattern shows main peaks at: 35.1°(0.24), 36.8°(0.29), 39.8°(1.0), 51.7°(0.15), 62.9°(0.18), 68.3°(0.21), 75.2°(0.21), 77.1°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41341 | 5.91 5.91 4.89
90 90 120
Cd 0.333 0.667 0.250
Cd 0.667 0.333 0.750
Au 0.166 0.834 0.750
Au 0.667 0.834 0.750
Au 0.166 0.333 0.750
Au 0.834 0.166 0.250
Au 0.333 0.166 0.250
Au 0.834 0.667 0.250 |
Below is a description of a material. | The chemical formula is: Ac3Dy.
The XRD pattern shows main peaks at: 27.4°(0.54), 28.7°(0.32), 30.2°(1.0), 34.3°(0.28), 39.4°(0.06), 45.3°(0.14), 46.7°(0.3), 55.0°(0.08), 55.7°(0.34), 56.6°(0.19), 59.2°(0.06), 75.0°(0.07), 76.4°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-124927 | 3.89 3.89 12.46
90 90 120
Ac 0.667 0.333 0.237
Ac 0.000 0.000 0.500
Ac 0.333 0.667 0.763
Dy 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: SrHfN2.
The XRD pattern shows main peaks at: 10.7°(0.49), 24.6°(0.06), 31.1°(1.0), 31.4°(0.66), 33.3°(0.08), 39.7°(0.17), 44.0°(0.07), 45.0°(0.29), 46.4°(0.06), 55.0°(0.17), 55.7°(0.4), 61.6°(0.09), 64.7°(0.09), 65.5°(0.16), 74.4°(0.17).
Generate atomic structure description with lattice length... | JVASP-167908 | 4.03 4.03 8.23
90 90 90
Sr 0.750 0.750 0.143
Sr 0.250 0.250 0.857
Hf 0.750 0.750 0.593
Hf 0.250 0.250 0.407
N 0.750 0.250 0.500
N 0.250 0.750 0.500
N 0.750 0.750 0.836
N 0.250 0.250 0.164 |
Below is a description of a material. | The chemical formula is: GaAgP2Se6.
The XRD pattern shows main peaks at: 13.2°(0.21), 25.5°(0.09), 26.6°(0.12), 30.8°(1.0), 37.2°(0.07), 38.8°(0.36), 49.0°(0.29), 56.6°(0.07), 59.0°(0.13), 64.2°(0.07), 80.1°(0.09), 84.7°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom typ... | JVASP-27498 | 6.44 6.44 13.40
90 90 119
Ga 0.000 0.000 0.750
Ga 0.000 0.000 0.250
Ag 0.667 0.333 0.250
Ag 0.333 0.667 0.750
P 0.333 0.667 0.335
P 0.333 0.667 0.165
P 0.667 0.333 0.665
P 0.667 0.333 0.835
Se 0.680 0.984 0.380
Se 0.304 0.320 0.380
Se 0.016 0.696 0.380
Se 0.680 0.696 0.120
Se 0.304 0.984 0.120
Se 0.984 0.304 0.620
Se 0... |
Below is a description of a material. | The chemical formula is: ThBi2.
The XRD pattern shows main peaks at: 27.2°(0.12), 27.7°(0.19), 28.5°(0.44), 29.3°(1.0), 33.7°(0.95), 34.7°(0.39), 39.5°(0.6), 47.9°(0.1), 48.7°(0.06), 49.4°(0.37), 52.7°(0.14), 53.6°(0.24), 56.7°(0.09), 57.1°(0.2), 65.1°(0.18), 65.5°(0.22), 68.0°(0.28), 68.6°(0.06), 82.2°(0.08), 85.1°(0.... | JVASP-54938 | 4.56 4.56 9.40
90 90 90
Th 0.500 0.000 0.722
Th 0.000 0.500 0.278
Bi 0.000 0.000 0.000
Bi 0.500 0.000 0.364
Bi 0.000 0.500 0.636
Bi 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: TaTiN2.
The XRD pattern shows main peaks at: 20.5°(0.42), 29.0°(0.37), 35.8°(1.0), 41.5°(0.55), 46.7°(0.21), 51.6°(0.16), 60.3°(0.38), 64.2°(0.08), 68.1°(0.07), 72.0°(0.28), 75.9°(0.15), 83.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-101109 | 3.08 3.08 4.33
90 90 90
Ta 0.000 0.000 0.000
Ti 0.500 0.500 0.500
N 0.000 0.000 0.500
N 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: BeCu4Re.
The XRD pattern shows main peaks at: 23.1°(0.34), 26.7°(0.37), 38.1°(0.33), 45.0°(1.0), 47.2°(0.33), 60.4°(0.08), 62.2°(0.14), 68.9°(0.12), 73.7°(0.3), 81.6°(0.19), 86.2°(0.06), 87.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-75004 | 4.72 4.72 4.72
60 60 60
Be 0.000 0.000 0.000
Cu 0.625 0.125 0.625
Cu 0.125 0.625 0.625
Cu 0.625 0.625 0.625
Cu 0.625 0.625 0.125
Re 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: LiCrSnO4.
The XRD pattern shows main peaks at: 17.5°(0.29), 18.1°(1.0), 20.7°(0.1), 33.9°(0.44), 34.8°(0.19), 35.4°(0.16), 36.7°(0.14), 41.7°(0.39), 42.1°(0.21), 45.5°(0.16), 46.9°(0.07), 55.7°(0.19), 58.8°(0.07), 60.8°(0.27), 62.2°(0.08), 74.9°(0.06), 78.0°(0.06).
Generate atomic structure des... | JVASP-44523 | 6.28 6.10 6.10
58 58 58
Li 0.125 0.125 0.125
Li 0.875 0.875 0.875
Cr 0.500 -0.000 0.500
Cr 0.500 0.500 0.000
Sn -0.000 0.500 0.500
Sn 0.500 0.500 0.500
O 0.275 0.258 0.258
O 0.264 0.251 0.722
O 0.264 0.722 0.251
O 0.708 0.258 0.258
O 0.292 0.742 0.742
O 0.736 0.749 0.278
O 0.736 0.278 0.749
O 0.725 0.742 0.742 |
Below is a description of a material. | The chemical formula is: TaMnSi.
The XRD pattern shows main peaks at: 16.1°(0.09), 25.4°(0.29), 28.1°(0.36), 32.5°(0.25), 38.2°(1.0), 41.7°(0.69), 43.5°(0.28), 49.5°(0.07), 52.2°(0.19), 60.5°(0.11), 66.7°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-140197 | 7.26 7.26 7.26
127 122 81
Ta 0.553 0.099 0.046
Ta 0.447 0.493 0.546
Ta 0.969 0.494 0.024
Ta 0.031 0.055 0.524
Ta 0.751 0.914 0.663
Ta 0.249 0.912 0.163
Mn -0.000 0.252 0.252
Mn 0.500 0.252 0.752
Mn 0.408 0.496 0.152
Mn 0.592 0.744 0.088
Mn 0.845 0.496 0.588
Mn 0.155 0.744 0.652
Si 0.338 0.828 0.501
Si 0.662 0.163 0.490... |
Below is a description of a material. | The chemical formula is: YbCdAu.
The XRD pattern shows main peaks at: 23.4°(0.15), 26.3°(0.14), 31.6°(0.42), 32.3°(0.57), 33.9°(1.0), 37.0°(0.42), 39.1°(0.66), 40.5°(0.08), 42.2°(0.43), 42.7°(0.42), 44.0°(0.1), 47.8°(0.08), 50.9°(0.11), 54.7°(0.14), 60.4°(0.15), 61.6°(0.28), 68.5°(0.22), 72.6°(0.11), 75.8°(0.17), 78.2°... | JVASP-151227 | 4.23 7.33 8.90
90 90 90
Yb 0.250 0.054 0.317
Yb 0.750 0.446 0.817
Yb 0.750 0.946 0.683
Yb 0.250 0.554 0.183
Cd 0.250 0.138 0.941
Cd 0.750 0.362 0.441
Cd 0.750 0.862 0.059
Cd 0.250 0.638 0.559
Au 0.250 0.232 0.632
Au 0.750 0.268 0.132
Au 0.750 0.768 0.368
Au 0.250 0.732 0.868 |
Below is a description of a material. | The chemical formula is: MnCo2Te4.
The XRD pattern shows main peaks at: 16.0°(0.09), 30.7°(1.0), 32.4°(0.09), 42.0°(0.32), 46.0°(0.39), 56.6°(0.17), 63.8°(0.07), 75.4°(0.1), 82.2°(0.07), 85.0°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-155224 | 6.77 6.77 6.83
119 119 33
Mn 0.000 0.000 0.000
Co 0.245 0.245 0.237
Co 0.755 0.755 0.763
Te 0.865 0.865 0.206
Te 0.632 0.632 0.310
Te 0.368 0.368 0.690
Te 0.135 0.135 0.794 |
Below is a description of a material. | The chemical formula is: EuC2.
The XRD pattern shows main peaks at: 27.7°(1.0), 28.2°(0.31), 33.9°(0.52), 44.7°(0.4), 48.7°(0.18), 49.7°(0.29), 57.0°(0.3), 69.3°(0.09), 71.4°(0.05), 72.1°(0.18), 78.2°(0.06), 79.4°(0.05), 80.2°(0.08), 81.4°(0.08), 88.3°(0.11).
Generate atomic structure description with lattice lengths, ... | JVASP-85158 | 3.74 3.74 4.12
116 116 90
Eu 0.000 0.000 0.000
C 0.398 0.398 0.795
C 0.602 0.602 0.205 |
Below is a description of a material. | The chemical formula is: Tb7RhI12.
The XRD pattern shows main peaks at: 10.6°(0.1), 11.4°(0.25), 25.3°(0.07), 29.2°(1.0), 41.7°(0.37), 42.0°(0.36), 52.0°(0.18), 68.5°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-143621 | 9.64 9.64 9.64
107 107 107
Tb 0.500 0.500 0.500
Tb 0.900 0.970 0.696
Tb 0.970 0.696 0.900
Tb 0.696 0.900 0.970
Tb 0.100 0.030 0.304
Tb 0.030 0.304 0.100
Tb 0.304 0.100 0.030
Rh 0.000 0.000 0.000
I 0.321 0.768 0.925
I 0.075 0.679 0.232
I 0.232 0.075 0.679
I 0.679 0.232 0.075
I 0.393 0.474 0.156
I 0.844 0.607 0.526
I 0.4... |
Below is a description of a material. | The chemical formula is: TiCu.
The XRD pattern shows main peaks at: 15.0°(0.13), 40.9°(0.58), 42.1°(1.0), 55.2°(0.05), 59.3°(0.17), 62.9°(0.06), 75.4°(0.3), 77.8°(0.13), 88.7°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-20381 | 3.12 3.12 5.91
90 90 90
Ti 0.500 0.000 0.357
Ti 0.000 0.500 0.643
Cu 0.500 0.000 0.889
Cu 0.000 0.500 0.111 |
Below is a description of a material. | The chemical formula is: InI.
The XRD pattern shows main peaks at: 25.6°(1.0), 36.5°(0.76), 45.1°(0.26), 52.6°(0.13), 59.4°(0.37), 65.7°(0.24), 77.6°(0.08), 83.3°(0.16), 89.0°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-115141 | 4.92 4.92 6.96
90 90 90
In 0.000 0.000 0.250
In 0.500 0.500 0.750
I 0.000 0.000 0.750
I 0.500 0.500 0.250 |
Below is a description of a material. | The chemical formula is: Nd2H5.
The XRD pattern shows main peaks at: 28.4°(1.0), 33.0°(0.34), 47.1°(0.27), 55.7°(0.15), 56.1°(0.29), 58.7°(0.13), 76.4°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-121968 | 6.69 6.69 6.69
132 132 70
Nd 0.496 0.996 0.500
Nd 0.746 0.746 0.000
Nd 0.004 0.504 0.500
Nd 0.254 0.254 -0.000
H 0.375 0.355 0.480
H 0.875 0.895 0.520
H 0.645 0.125 0.020
H 0.105 0.625 0.980
H 0.375 0.895 0.020
H 0.875 0.355 0.980
H 0.645 0.625 0.520
H 0.105 0.125 0.480
H 0.250 0.750 0.500
H 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: NaPmAu2.
The XRD pattern shows main peaks at: 21.6°(0.11), 24.9°(0.18), 35.6°(1.0), 42.0°(0.06), 43.9°(0.06), 51.2°(0.18), 57.8°(0.08), 63.9°(0.38), 75.3°(0.12), 86.2°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40854 | 5.05 5.05 5.05
60 60 60
Na 0.250 0.250 0.250
Pm 0.750 0.750 0.750
Au 0.500 0.500 0.500
Au 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Tl2CdGeTe4.
The XRD pattern shows main peaks at: 20.9°(0.18), 26.5°(0.64), 29.0°(0.2), 29.7°(0.52), 32.6°(1.0), 33.3°(0.24), 39.1°(0.15), 42.5°(0.06), 47.8°(0.22), 49.8°(0.23), 50.9°(0.1), 52.2°(0.17), 60.0°(0.13), 65.8°(0.11).
Generate atomic structure description with lattice lengths, angles,... | JVASP-86772 | 7.01 7.01 7.01
105 105 118
Tl -0.000 0.500 0.500
Tl 0.500 0.000 0.500
Cd 0.500 0.500 -0.000
Ge 0.000 0.000 0.000
Te 0.949 0.949 0.351
Te 0.599 0.599 0.649
Te 0.401 0.051 0.000
Te 0.051 0.401 0.000 |
Below is a description of a material. | The chemical formula is: Mn2AlO4.
The XRD pattern shows main peaks at: 18.3°(0.44), 35.4°(1.0), 37.1°(0.1), 43.0°(0.49), 56.9°(0.3), 62.5°(0.57), 78.9°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-58501 | 5.94 5.94 5.94
60 60 60
Mn -0.000 0.500 -0.000
Mn 0.000 0.000 0.000
Mn 0.500 0.000 0.000
Mn -0.000 -0.000 0.500
Al 0.625 0.625 0.625
Al 0.375 0.375 0.375
O 0.250 0.750 0.750
O 0.250 0.250 0.750
O 0.250 0.750 0.250
O 0.250 0.250 0.250
O 0.750 0.750 0.250
O 0.750 0.250 0.250
O 0.750 0.250 0.750
O 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Ni3OF5.
The XRD pattern shows main peaks at: 26.8°(1.0), 27.8°(0.93), 35.2°(0.57), 38.5°(0.13), 39.5°(0.06), 40.1°(0.15), 41.0°(0.07), 52.7°(0.2), 53.3°(0.22), 54.1°(0.27), 54.7°(0.15), 55.2°(0.19), 57.4°(0.15), 60.7°(0.18), 62.2°(0.06), 63.6°(0.06), 67.7°(0.2), 68.7°(0.08), 69.2°(0.08).
Genera... | JVASP-44008 | 4.57 5.61 7.66
85 88 88
Ni 0.500 0.500 -0.000
Ni 0.516 0.816 0.667
Ni 0.484 0.184 0.333
Ni 0.976 0.347 0.677
Ni 0.024 0.653 0.323
Ni 0.000 0.000 0.000
O 0.697 0.540 0.783
O 0.303 0.460 0.217
F 0.217 0.957 0.226
F 0.277 0.780 0.895
F 0.284 0.123 0.567
F 0.716 0.877 0.433
F 0.792 0.378 0.439
F 0.785 0.716 0.106
F 0.783 0... |
Below is a description of a material. | The chemical formula is: Nb6PdRh.
The XRD pattern shows main peaks at: 34.5°(0.36), 38.8°(1.0), 42.6°(0.79), 61.9°(0.07), 64.7°(0.21), 67.5°(0.43), 72.9°(0.15), 83.2°(0.12), 85.7°(0.19), 88.3°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-99945 | 5.19 5.19 5.19
90 90 90
Nb 0.000 0.500 0.752
Nb 0.500 0.248 0.000
Nb 0.752 0.000 0.500
Nb 0.000 0.500 0.248
Nb 0.500 0.752 0.000
Nb 0.248 0.000 0.500
Pd 0.500 0.500 0.500
Rh 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: SmBr.
The XRD pattern shows main peaks at: 19.4°(0.07), 28.3°(0.31), 34.5°(1.0), 39.4°(0.15), 49.2°(0.15), 50.0°(0.22), 62.2°(0.18), 65.5°(0.18), 68.3°(0.14), 83.7°(0.15), 89.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-39085 | 3.65 3.65 4.57
90 90 119
Sm 0.333 0.667 0.000
Br 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: SrCa3V4O12.
The XRD pattern shows main peaks at: 33.4°(1.0), 41.2°(0.1), 47.9°(0.47), 59.6°(0.39), 70.0°(0.2), 89.3°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-140384 | 5.38 5.36 7.61
90 90 90
Sr 0.517 0.503 0.750
Ca 0.025 -0.000 0.750
Ca 0.473 0.494 0.250
Ca 0.976 0.001 0.250
V -0.000 0.501 0.497
V 0.501 0.999 0.497
V -0.000 0.501 0.003
V 0.501 0.999 0.003
O 0.720 0.281 0.026
O 0.720 0.281 0.474
O 0.784 0.784 0.971
O 0.784 0.784 0.529
O 0.277 0.723 0.513
O 0.481 0.037 0.750
O 0.520 0... |
Below is a description of a material. | The chemical formula is: KPb3.
The XRD pattern shows main peaks at: 17.5°(0.16), 24.9°(0.16), 30.6°(1.0), 35.5°(0.53), 39.9°(0.1), 43.9°(0.08), 51.1°(0.39), 54.5°(0.05), 60.8°(0.47), 63.8°(0.14), 75.2°(0.06), 83.3°(0.18), 86.0°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-126394 | 5.05 5.05 5.05
90 90 90
K 0.000 0.500 0.000
Pb 0.000 0.000 0.500
Pb 0.500 0.500 0.500
Pb 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4HgW.
The XRD pattern shows main peaks at: 26.2°(0.37), 30.9°(1.0), 32.3°(0.3), 46.3°(0.18), 49.3°(0.38), 54.0°(0.31), 61.0°(0.08), 63.5°(0.13), 64.3°(0.12), 73.8°(0.09), 76.1°(0.24), 79.9°(0.05), 88.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-66469 | 6.79 6.79 6.79
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
Hg 0.250 0.250 0.250
W 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: ZrH.
The XRD pattern shows main peaks at: 32.6°(1.0), 36.3°(0.17), 38.6°(0.3), 54.0°(0.23), 55.7°(0.11), 62.9°(0.13), 66.1°(0.23), 68.3°(0.11), 89.0°(0.1), 89.6°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-51342 | 3.40 3.40 3.40
121 121 86
Zr 0.000 0.000 0.000
H 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: Sr2UCoO6.
The XRD pattern shows main peaks at: 18.7°(0.33), 21.7°(0.14), 30.8°(1.0), 36.3°(0.18), 44.2°(0.25), 54.8°(0.34), 64.2°(0.11), 72.9°(0.11), 89.2°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-121692 | 5.81 5.80 10.00
54 90 90
Sr 0.468 0.259 0.248
Sr 0.032 0.259 0.748
Sr 0.532 0.741 0.752
Sr 0.968 0.741 0.252
U 0.500 0.000 0.000
U 0.000 0.000 0.500
Co 0.500 0.500 0.500
Co 0.000 0.500 -0.000
O 0.985 0.820 0.751
O 0.485 0.180 0.749
O 0.284 0.322 0.964
O 0.784 0.678 0.536
O 0.716 0.678 0.036
O 0.785 0.254 0.962
O 0.215 ... |
Below is a description of a material. | The chemical formula is: TaBeSi.
The XRD pattern shows main peaks at: 14.3°(1.0), 28.8°(0.24), 36.4°(0.32), 39.3°(0.79), 43.8°(0.11), 47.1°(0.45), 58.2°(0.19), 65.6°(0.11), 67.5°(0.11), 71.9°(0.15), 73.2°(0.1), 79.2°(0.1), 82.2°(0.12), 84.6°(0.09), 88.1°(0.07).
Generate atomic structure description with lattice lengths... | JVASP-69857 | 2.85 2.85 6.21
90 90 120
Ta 0.333 0.667 0.672
Be 0.000 0.000 0.017
Si 0.667 0.333 0.312 |
Below is a description of a material. | The chemical formula is: LuBi2ClO4.
The XRD pattern shows main peaks at: 9.9°(0.11), 19.9°(0.08), 23.1°(0.11), 25.2°(0.2), 30.0°(0.06), 30.7°(1.0), 32.9°(0.36), 40.4°(0.07), 45.2°(0.15), 47.2°(0.19), 53.1°(0.21), 54.3°(0.05), 56.9°(0.13), 57.4°(0.35), 63.9°(0.08), 69.0°(0.06), 77.0°(0.1), 77.4°(0.07), 78.6°(0.07), 86.4... | JVASP-26380 | 3.85 3.85 8.93
90 90 90
Lu 0.000 0.000 0.000
Bi 0.500 0.500 0.722
Bi 0.500 0.500 0.278
Cl 0.000 0.000 0.500
O 0.000 0.500 0.149
O 0.500 0.000 0.149
O 0.000 0.500 0.851
O 0.500 0.000 0.851 |
Below is a description of a material. | The chemical formula is: B2O3.
The XRD pattern shows main peaks at: 26.0°(0.45), 32.1°(1.0), 40.5°(0.41), 43.0°(0.44), 47.2°(0.06), 53.4°(0.1), 61.1°(0.05), 66.6°(0.07), 67.2°(0.09), 79.8°(0.05), 82.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-154389 | 4.35 4.35 8.28
90 90 120
B 0.062 0.569 0.007
B 0.431 0.493 0.341
B 0.507 0.938 0.674
B 0.826 0.098 0.223
B 0.902 0.729 0.557
B 0.271 0.174 0.890
O 0.066 0.886 0.987
O 0.114 0.180 0.321
O 0.820 0.934 0.654
O 0.819 0.333 0.115
O 0.667 0.486 0.449
O 0.514 0.181 0.782
O 0.219 0.733 0.577
O 0.267 0.487 0.910
O 0.513 0.781 0... |
Below is a description of a material. | The chemical formula is: BeTeCl.
The XRD pattern shows main peaks at: 20.6°(1.0), 27.4°(0.42), 34.5°(0.61), 36.2°(0.61), 42.0°(0.18), 45.9°(0.62), 50.9°(0.18), 56.4°(0.05), 60.8°(0.11), 64.0°(0.2), 65.0°(0.1), 68.9°(0.19), 71.9°(0.16), 83.2°(0.1).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-119980 | 4.97 4.97 3.26
90 90 120
Be 0.000 0.000 0.000
Te 0.667 0.333 0.000
Cl 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: Dy8Pd.
The XRD pattern shows main peaks at: 29.0°(0.3), 29.8°(0.18), 31.0°(0.07), 32.6°(1.0), 34.6°(0.55), 51.0°(0.34), 61.8°(0.16), 63.0°(0.1), 84.1°(0.14), 85.2°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-131761 | 3.58 3.58 23.65
90 90 119
Dy 0.000 0.000 0.205
Dy 0.667 0.333 0.083
Dy 0.667 0.333 0.322
Dy 0.667 0.333 0.559
Dy 0.333 0.667 0.441
Dy 0.333 0.667 0.678
Dy 0.333 0.667 0.917
Dy 0.000 0.000 0.795
Pd 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Li2VCrO4.
The XRD pattern shows main peaks at: 24.4°(1.0), 37.7°(0.14), 38.1°(0.15), 41.3°(0.34), 45.1°(0.55), 51.9°(0.22), 57.5°(0.11), 62.8°(0.32), 65.7°(0.14), 80.6°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-43121 | 5.22 5.22 5.22
134 134 66
Li 0.250 0.750 0.500
Li 0.500 0.500 0.000
V 0.000 0.000 0.000
Cr 0.750 0.250 0.500
O 0.519 0.019 0.500
O 0.233 0.233 0.000
O 0.981 0.481 0.500
O 0.767 0.767 -0.000 |
Below is a description of a material. | The chemical formula is: Ti2Se3.
The XRD pattern shows main peaks at: 29.8°(0.09), 32.3°(1.0), 41.7°(0.48), 50.6°(0.32), 59.8°(0.08), 61.3°(0.15), 67.6°(0.1), 83.4°(0.12), 89.1°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-173571 | 6.25 6.25 12.01
90 90 120
Ti 0.667 0.333 0.995
Ti 0.333 0.667 0.005
Ti 0.667 0.333 0.505
Ti 0.333 0.667 0.495
Ti -0.000 -0.000 -0.000
Ti -0.000 -0.000 0.500
Ti 0.667 0.333 0.750
Ti 0.333 0.667 0.250
Se 0.007 0.333 0.871
Se 0.993 0.667 0.129
Se 0.326 0.993 0.871
Se 0.326 0.333 0.629
Se 0.674 0.007 0.129
Se 0.674 0.667 0... |
Below is a description of a material. | The chemical formula is: Sc3N2.
The XRD pattern shows main peaks at: 11.1°(0.29), 22.3°(0.1), 32.4°(0.12), 33.1°(0.12), 33.7°(0.29), 35.6°(0.69), 37.4°(1.0), 44.5°(0.43), 57.4°(0.4), 60.3°(0.32), 68.3°(0.2), 69.4°(0.09), 70.6°(0.11), 75.4°(0.07), 88.1°(0.1).
Generate atomic structure description with lattice lengths, a... | JVASP-191823 | 3.21 3.21 8.19
78 78 60
Sc 0.000 0.000 -0.000
Sc 0.771 0.771 0.687
Sc 0.229 0.229 0.313
N 0.389 0.389 0.832
N 0.611 0.611 0.168 |
Below is a description of a material. | The chemical formula is: CaCr2O4.
The XRD pattern shows main peaks at: 17.5°(0.21), 28.6°(0.18), 29.0°(0.45), 34.0°(0.83), 34.4°(1.0), 41.5°(0.48), 54.5°(0.27), 55.3°(0.1), 59.3°(0.19), 60.2°(0.66), 61.0°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-10062 | 6.15 6.15 6.08
60 60 60
Ca 0.125 0.625 0.625
Ca 0.625 0.125 0.625
Cr 0.994 0.994 0.006
Cr 0.256 0.256 0.244
Cr 0.625 0.625 0.125
Cr 0.625 0.625 0.625
O 0.394 0.394 0.340
O 0.410 0.865 0.363
O 0.394 0.394 0.871
O 0.865 0.410 0.363
O 0.385 0.840 0.887
O 0.840 0.385 0.887
O 0.856 0.856 0.379
O 0.856 0.856 0.910 |
Below is a description of a material. | The chemical formula is: Ba2SnO.
The XRD pattern shows main peaks at: 19.3°(0.16), 22.3°(0.12), 31.8°(1.0), 37.4°(0.09), 45.5°(0.18), 51.3°(0.05), 56.6°(0.4), 66.4°(0.12), 75.5°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-179589 | 5.63 5.63 5.63
60 60 60
Ba 0.250 0.250 0.250
Ba 0.750 0.750 0.750
Sn 0.500 0.500 0.500
O -0.000 0.000 -0.000 |
Below is a description of a material. | The chemical formula is: K3Cu2F7.
The XRD pattern shows main peaks at: 8.4°(0.43), 16.8°(0.32), 22.4°(0.35), 30.6°(1.0), 31.3°(0.78), 37.2°(0.14), 42.8°(0.29), 44.9°(0.71), 54.0°(0.15), 55.3°(0.36), 63.8°(0.16), 65.3°(0.18), 81.3°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-59696 | 4.04 4.04 10.93
100 100 90
K 0.316 0.316 0.632
K 0.684 0.684 0.368
K 0.500 0.500 0.000
Cu 0.096 0.096 0.191
Cu 0.904 0.904 0.809
F 0.406 0.906 0.812
F 0.906 0.406 0.812
F 0.594 0.094 0.188
F 0.094 0.594 0.188
F 0.000 0.000 0.000
F 0.192 0.192 0.384
F 0.808 0.808 0.616 |
Below is a description of a material. | The chemical formula is: PmAu3.
The XRD pattern shows main peaks at: 36.3°(1.0), 52.3°(0.18), 65.3°(0.36), 77.1°(0.11), 88.3°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-102546 | 4.95 4.95 4.95
60 60 60
Pm 0.000 0.000 0.000
Au 0.250 0.250 0.250
Au 0.750 0.750 0.750
Au 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: HfNbMo2.
The XRD pattern shows main peaks at: 13.4°(0.06), 30.6°(0.08), 38.8°(1.0), 55.6°(0.08), 56.5°(0.17), 70.1°(0.17), 70.7°(0.32), 83.3°(0.11), 84.0°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-187109 | 3.26 3.26 6.61
90 90 90
Mo -0.000 0.000 0.761
Mo 0.000 -0.000 0.239
Hf 0.500 0.500 0.500
Nb 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: In5AgSe8.
The XRD pattern shows main peaks at: 16.9°(0.08), 26.3°(1.0), 27.3°(0.08), 34.2°(0.06), 35.1°(0.13), 43.5°(0.51), 47.2°(0.05), 51.7°(0.28), 63.5°(0.07), 70.0°(0.05), 80.1°(0.13), 86.3°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom type... | JVASP-12862 | 5.86 5.86 11.84
90 90 90
In 0.500 0.000 0.255
In 0.500 0.000 0.745
In 0.000 0.500 0.745
In 0.000 0.500 0.255
In 0.500 0.500 0.000
Ag 0.000 0.000 0.500
Se 0.777 0.777 0.111
Se 0.277 0.723 0.386
Se 0.723 0.723 0.614
Se 0.723 0.277 0.386
Se 0.777 0.223 0.889
Se 0.277 0.277 0.614
Se 0.223 0.223 0.111
Se 0.223 0.777 0.889 |
Below is a description of a material. | The chemical formula is: PrFe4As12.
The XRD pattern shows main peaks at: 33.8°(1.0), 40.2°(0.51), 53.5°(0.3), 55.9°(0.29), 66.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-146351 | 7.27 7.27 7.27
109 109 109
Pr 0.000 0.000 0.000
Fe 0.000 0.000 0.500
Fe 0.500 0.000 0.000
Fe 0.000 0.500 0.000
Fe 0.500 0.500 0.500
As 0.156 0.657 0.814
As 0.844 0.343 0.186
As 0.499 0.156 0.343
As 0.501 0.844 0.657
As 0.814 0.156 0.657
As 0.343 0.499 0.156
As 0.844 0.657 0.501
As 0.657 0.501 0.844
As 0.657 0.814 0.156... |
Below is a description of a material. | The chemical formula is: BaInCl2.
The XRD pattern shows main peaks at: 9.4°(0.11), 18.8°(0.35), 23.6°(0.34), 30.4°(1.0), 33.6°(0.47), 38.2°(0.09), 38.8°(0.25), 45.4°(0.26), 48.3°(0.16), 51.8°(0.15), 52.3°(0.1), 54.4°(0.08), 58.1°(0.31), 63.2°(0.08), 68.4°(0.14), 78.8°(0.06), 80.6°(0.07), 83.7°(0.05).
Generate atomic st... | JVASP-135833 | 3.77 3.77 9.42
90 90 90
Ba 0.500 0.500 0.500
In 0.500 0.500 0.000
Cl 0.000 0.000 0.682
Cl 0.000 0.000 0.318 |
Below is a description of a material. | The chemical formula is: CaHoHg2.
The XRD pattern shows main peaks at: 20.8°(0.08), 24.0°(0.12), 34.2°(1.0), 49.2°(0.17), 61.3°(0.35), 72.1°(0.12), 82.3°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109508 | 5.24 5.24 5.24
60 60 60
Ca 0.500 0.500 0.500
Ho 0.000 0.000 0.000
Hg 0.250 0.250 0.250
Hg 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Na3La.
The XRD pattern shows main peaks at: 13.7°(0.34), 20.3°(0.84), 23.8°(0.37), 27.6°(0.25), 30.2°(0.26), 31.5°(1.0), 38.8°(0.22), 39.9°(0.3), 41.4°(0.15), 48.8°(0.2), 54.5°(0.2), 58.5°(0.2), 59.3°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and ato... | JVASP-100611 | 7.47 7.47 5.92
90 90 120
Na 0.837 0.163 0.750
Na 0.327 0.163 0.750
Na 0.837 0.673 0.750
Na 0.163 0.837 0.250
Na 0.673 0.837 0.250
Na 0.163 0.327 0.250
La 0.667 0.333 0.250
La 0.333 0.667 0.750 |
Below is a description of a material. | The chemical formula is: ZnCu2SiSe4.
The XRD pattern shows main peaks at: 27.7°(1.0), 45.7°(0.23), 46.1°(0.46), 54.3°(0.29), 55.0°(0.14), 66.7°(0.07), 73.6°(0.05), 84.9°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-102233 | 6.80 6.80 6.80
131 131 71
Zn 0.750 0.250 0.500
Cu 0.000 0.000 0.000
Cu 0.250 0.750 0.500
Si 0.500 0.500 0.000
Se 0.142 0.134 0.518
Se 0.616 0.624 0.482
Se 0.866 0.384 0.008
Se 0.376 0.858 0.992 |
Below is a description of a material. | The chemical formula is: NpPt3.
The XRD pattern shows main peaks at: 36.1°(0.49), 40.5°(1.0), 51.9°(0.17), 64.7°(0.17), 67.9°(0.23), 76.4°(0.22), 79.2°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-106575 | 5.76 5.76 4.97
90 90 120
Np 0.667 0.333 0.250
Np 0.333 0.667 0.750
Pt 0.835 0.165 0.750
Pt 0.331 0.165 0.750
Pt 0.835 0.669 0.750
Pt 0.165 0.835 0.250
Pt 0.669 0.835 0.250
Pt 0.165 0.331 0.250 |
Below is a description of a material. | The chemical formula is: Li5VCr3O8.
The XRD pattern shows main peaks at: 18.3°(0.77), 18.7°(0.29), 35.5°(0.27), 36.0°(0.14), 37.1°(0.13), 43.3°(1.0), 62.4°(0.29), 63.4°(0.24), 79.0°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-48504 | 5.87 5.87 5.87
60 60 60
Li 0.932 0.932 0.932
Li 0.000 0.000 0.500
Li 0.068 0.068 0.068
Li 0.500 0.000 0.000
Li 0.000 0.500 0.000
V 0.500 0.500 0.500
Cr -0.000 0.500 0.500
Cr 0.500 0.500 -0.000
Cr 0.500 0.000 0.500
O 0.253 0.734 0.253
O 0.743 0.743 0.743
O 0.747 0.266 0.747
O 0.266 0.747 0.747
O 0.747 0.747 0.266
O 0.25... |
Below is a description of a material. | The chemical formula is: Zr2H2Pd.
The XRD pattern shows main peaks at: 14.1°(0.12), 35.2°(1.0), 39.6°(0.4), 43.3°(0.09), 45.9°(0.14), 57.2°(0.14), 60.1°(0.14), 69.0°(0.26), 73.3°(0.07), 74.4°(0.07), 76.3°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-188148 | 3.22 3.22 6.67
76 76 90
H 0.750 0.250 0.500
H 0.250 0.750 0.500
Zr 0.358 0.358 0.285
Zr 0.642 0.642 0.715
Pd -0.000 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: Hf2Al3Cu.
The XRD pattern shows main peaks at: 20.7°(0.54), 21.4°(0.36), 34.0°(1.0), 34.9°(0.62), 40.1°(0.3), 40.5°(0.99), 41.3°(0.47), 60.8°(0.2), 61.4°(0.25), 63.2°(0.18), 65.2°(0.24), 65.8°(0.24), 71.5°(0.19), 73.7°(0.18).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-110582 | 5.14 5.14 5.14
61 61 61
Hf 0.124 0.124 0.124
Hf 0.876 0.876 0.876
Al 0.000 0.500 0.500
Al 0.500 0.500 0.000
Al 0.500 -0.000 0.500
Cu 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: HfCrCuSe4.
The XRD pattern shows main peaks at: 14.3°(0.4), 16.7°(0.1), 23.4°(0.13), 27.7°(0.75), 33.4°(0.7), 43.8°(0.22), 47.8°(0.21), 48.2°(1.0), 59.7°(0.13), 60.1°(0.12), 70.2°(0.12), 70.8°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-140438 | 7.56 7.56 7.56
120 119 90
Hf -0.000 0.500 0.000
Hf 0.000 0.000 0.500
Cr 0.500 0.500 0.000
Cr -0.000 0.500 0.500
Cu 0.630 0.880 0.750
Cu 0.370 0.120 0.250
Se 0.240 0.742 0.498
Se 0.745 0.742 0.002
Se 0.750 0.729 0.480
Se 0.750 0.270 0.020
Se 0.760 0.258 0.502
Se 0.255 0.258 0.998
Se 0.250 0.271 0.520
Se 0.250 0.730 0.98... |
Below is a description of a material. | The chemical formula is: Cd2Sb6S11.
The XRD pattern shows main peaks at: 18.3°(0.21), 22.1°(1.0), 23.9°(0.73), 25.6°(0.21), 26.0°(0.22), 27.9°(0.36), 30.8°(0.28), 31.3°(0.83), 32.2°(0.54), 33.1°(0.34), 35.6°(0.24), 37.1°(0.22), 38.2°(0.19), 43.4°(0.29), 44.2°(0.22), 47.2°(0.34), 47.7°(0.26), 50.6°(0.16), 52.7°(0.22), 5... | JVASP-113112 | 3.85 9.72 12.84
85 90 90
Cd 0.500 0.757 0.268
Cd 0.000 0.281 0.774
Sb 0.500 0.225 0.220
Sb 0.000 0.732 0.722
Sb 0.000 0.567 0.035
Sb 0.500 0.472 0.492
Sb 0.000 0.088 0.493
Sb 0.500 0.028 0.953
S 0.000 0.316 0.382
S 0.000 0.000 0.819
S 0.500 0.016 0.346
S 0.500 0.211 0.602
S 0.500 0.815 0.605
S 0.500 0.283 0.909
S 0.000... |
Below is a description of a material. | The chemical formula is: Y2PdRu.
The XRD pattern shows main peaks at: 36.9°(1.0), 53.1°(0.15), 66.4°(0.31), 78.5°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40044 | 4.87 4.87 4.87
60 60 60
Y 0.500 0.500 0.500
Y 0.000 0.000 0.000
Pd 0.250 0.250 0.250
Ru 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: V6O7F5.
The XRD pattern shows main peaks at: 26.5°(1.0), 27.8°(0.99), 35.5°(0.94), 38.8°(0.1), 40.2°(0.25), 41.1°(0.22), 42.7°(0.11), 52.9°(0.58), 54.3°(0.52), 57.4°(0.18), 61.6°(0.18), 62.3°(0.07), 68.1°(0.44), 68.9°(0.1).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-42415 | 4.65 5.54 7.61
85 88 87
V 0.533 0.851 0.654
V 0.533 0.495 0.011
V 0.491 0.165 0.340
V 0.989 0.327 0.676
V 0.997 0.662 0.321
V 0.953 0.991 0.995
O 0.302 0.463 0.235
O 0.294 0.138 0.568
O 0.710 0.865 0.430
O 0.700 0.197 0.105
O 0.798 0.038 0.768
O 0.805 0.698 0.098
O 0.693 0.545 0.767
F 0.200 0.297 0.906
F 0.797 0.367 0.... |
Below is a description of a material. | The chemical formula is: Sm2AlNO3.
The XRD pattern shows main peaks at: 25.2°(0.51), 28.8°(0.2), 32.5°(1.0), 34.4°(0.61), 43.7°(0.12), 45.4°(0.42), 49.4°(0.31), 56.3°(0.11), 56.8°(0.14), 57.7°(0.17), 58.2°(0.13), 60.4°(0.36), 68.1°(0.12), 72.5°(0.09), 79.3°(0.15), 81.7°(0.08), 82.7°(0.1).
Generate atomic structure desc... | JVASP-35453 | 3.69 3.69 6.73
105 105 90
Sm 0.519 0.519 0.038
Sm 0.808 0.808 0.616
Al 0.157 0.157 0.314
N 0.996 0.996 0.991
O 0.171 0.671 0.341
O 0.671 0.171 0.341
O 0.332 0.332 0.663 |
Below is a description of a material. | The chemical formula is: S.
The XRD pattern shows main peaks at: 16.5°(0.13), 23.2°(0.94), 28.8°(0.36), 33.2°(1.0), 44.6°(0.17), 47.8°(0.14), 50.5°(0.16), 56.4°(0.23), 59.5°(0.14), 62.3°(0.13), 74.9°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-25335 | 6.36 6.36 6.36
115 115 115
S 0.257 0.149 0.915
S 0.915 0.257 0.149
S 0.149 0.915 0.257
S 0.743 0.851 0.085
S 0.085 0.743 0.851
S 0.851 0.085 0.743 |
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