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: Be2CoSi.
The XRD pattern shows main peaks at: 26.4°(0.1), 29.8°(1.0), 38.1°(0.08), 46.9°(0.79), 48.8°(0.22), 54.3°(0.12), 54.9°(0.23), 63.8°(0.18), 80.9°(0.15), 81.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-189738 | 4.12 4.12 3.34
66 66 47
Be 0.000 0.000 -0.000
Be 0.750 0.750 0.750
Si 0.250 0.250 0.250
Co 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: CoSiNi.
The XRD pattern shows main peaks at: 31.0°(0.08), 32.8°(0.22), 39.7°(0.47), 42.5°(0.32), 43.5°(0.77), 44.1°(0.36), 45.5°(0.86), 45.9°(1.0), 49.7°(0.65), 53.3°(0.28), 56.2°(0.11), 67.4°(0.14), 68.7°(0.17), 69.3°(0.08), 75.9°(0.18), 76.7°(0.09), 78.3°(0.08), 83.8°(0.2), 86.0°(0.13), 89.0°... | JVASP-152115 | 3.67 5.05 7.04
90 90 90
Co 0.250 0.039 0.296
Co 0.750 0.461 0.796
Co 0.750 0.961 0.704
Co 0.250 0.539 0.204
Si 0.250 0.213 0.613
Si 0.750 0.287 0.113
Si 0.750 0.787 0.387
Si 0.250 0.713 0.887
Ni 0.250 0.165 0.937
Ni 0.750 0.335 0.437
Ni 0.750 0.835 0.063
Ni 0.250 0.665 0.563 |
Below is a description of a material. | The chemical formula is: RbCdN3O6.
The XRD pattern shows main peaks at: 16.5°(0.29), 23.2°(0.95), 23.5°(0.84), 29.1°(0.06), 33.3°(1.0), 37.1°(0.07), 40.9°(0.78), 41.5°(0.27), 47.4°(0.23), 48.1°(0.18), 53.6°(0.16), 54.1°(0.13), 64.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates ... | JVASP-10727 | 5.39 5.39 5.39
90 90 90
Rb 0.548 0.548 0.548
Cd 0.012 0.012 0.012
N 0.072 0.465 0.028
N 0.465 0.028 0.072
N 0.028 0.072 0.465
O 0.581 0.231 0.070
O 0.070 0.581 0.231
O 0.833 0.062 0.595
O 0.595 0.833 0.062
O 0.062 0.595 0.833
O 0.231 0.070 0.581 |
Below is a description of a material. | The chemical formula is: Ba2NdCu3O6.
The XRD pattern shows main peaks at: 7.3°(0.27), 22.1°(0.06), 22.7°(0.11), 31.9°(1.0), 32.3°(0.55), 37.6°(0.18), 39.5°(0.14), 46.4°(0.32), 57.4°(0.38), 61.2°(0.08), 67.7°(0.1), 77.0°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-97905 | 3.91 3.91 12.09
90 90 90
Ba 0.500 0.500 0.806
Ba 0.500 0.500 0.194
Nd 0.500 0.500 0.500
Cu 0.000 1.000 0.361
Cu 1.000 0.000 0.639
Cu 0.000 0.000 -0.000
O -0.000 0.000 0.851
O 0.000 -0.000 0.149
O 0.500 0.000 0.627
O -0.000 0.500 0.627
O 0.500 -0.000 0.373
O 0.000 0.500 0.373 |
Below is a description of a material. | The chemical formula is: BeHg4Ru.
The XRD pattern shows main peaks at: 19.3°(0.75), 37.5°(1.0), 39.3°(0.82), 45.7°(0.29), 50.0°(0.22), 60.5°(0.33), 66.6°(0.32), 70.0°(0.16), 79.0°(0.13), 80.1°(0.34), 84.4°(0.07), 87.7°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65129 | 5.62 5.62 5.62
60 60 60
Be 0.000 0.000 0.000
Hg 0.126 0.625 0.625
Hg 0.625 0.625 0.625
Hg 0.625 0.126 0.625
Hg 0.625 0.625 0.126
Ru 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: U2InCo2.
The XRD pattern shows main peaks at: 26.9°(0.3), 32.0°(0.09), 34.3°(0.07), 36.4°(0.23), 38.5°(1.0), 50.9°(0.09), 52.5°(0.07), 55.5°(0.11), 58.5°(0.15), 60.0°(0.12), 62.8°(0.06), 69.6°(0.11), 74.8°(0.13), 78.7°(0.05).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-59623 | 7.40 7.40 3.31
90 90 90
U 0.333 0.833 0.500
U 0.833 0.667 0.500
U 0.167 0.333 0.500
U 0.667 0.167 0.500
In 0.000 0.000 0.000
In 0.500 0.500 0.000
Co 0.367 0.133 0.000
Co 0.867 0.367 0.000
Co 0.133 0.633 0.000
Co 0.633 0.867 0.000 |
Below is a description of a material. | The chemical formula is: LiNiRhF6.
The XRD pattern shows main peaks at: 19.2°(0.29), 21.4°(0.83), 27.1°(1.0), 33.5°(0.28), 34.9°(0.53), 38.8°(0.09), 40.1°(0.22), 43.6°(0.21), 44.7°(0.23), 48.2°(0.07), 53.2°(0.78), 56.0°(0.24), 63.3°(0.12), 66.8°(0.07), 67.7°(0.29), 80.9°(0.07), 89.5°(0.06).
Generate atomic structure de... | JVASP-141753 | 4.65 4.65 9.24
90 90 90
Li 0.500 0.500 0.499
Li 0.000 0.000 0.999
Ni 0.500 0.500 0.169
Ni 0.000 0.000 0.669
Rh 0.500 0.500 0.832
Rh 0.000 0.000 0.332
F 0.196 0.804 0.835
F 0.804 0.196 0.835
F 0.696 0.696 0.666
F 0.304 0.304 0.666
F 0.804 0.196 0.166
F 0.304 0.304 0.999
F 0.696 0.696 0.999
F 0.696 0.696 0.335
F 0.804 0.... |
Below is a description of a material. | The chemical formula is: YbAsPd.
The XRD pattern shows main peaks at: 29.8°(0.14), 33.6°(0.95), 36.9°(1.0), 39.8°(0.54), 43.3°(0.32), 45.5°(0.21), 55.3°(0.14), 59.9°(0.29), 60.3°(0.32), 64.6°(0.11), 72.4°(0.22), 73.3°(0.11), 75.3°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-16112 | 6.92 6.92 4.18
90 90 120
Yb -0.000 0.579 0.500
Yb 0.421 0.421 0.500
Yb 0.579 -0.000 0.500
As 0.667 0.333 0.000
As 0.333 0.667 0.000
As 0.000 0.000 0.500
Pd 0.242 -0.000 0.000
Pd 0.758 0.758 0.000
Pd -0.000 0.242 0.000 |
Below is a description of a material. | The chemical formula is: Cu2PbO3.
The XRD pattern shows main peaks at: 15.1°(0.4), 23.8°(0.26), 29.2°(0.77), 32.2°(0.65), 34.6°(1.0), 39.8°(0.32), 41.1°(0.11), 45.9°(0.23), 46.6°(0.2), 50.9°(0.16), 52.1°(0.27), 55.3°(0.25), 61.5°(0.2), 62.3°(0.19), 66.0°(0.17), 67.4°(0.12), 70.9°(0.1), 71.4°(0.1), 77.6°(0.1), 89.2°(0.1... | JVASP-186353 | 6.18 6.18 3.59
90 90 142
Cu 0.664 0.336 0.000
Cu 0.336 0.664 0.000
Pb -0.000 0.000 0.500
O 0.173 0.827 0.000
O 0.827 0.173 0.000
O 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: P3Ru.
The XRD pattern shows main peaks at: 16.5°(0.6), 25.6°(0.44), 29.6°(0.4), 33.4°(0.59), 35.5°(0.09), 37.7°(1.0), 41.2°(0.14), 41.7°(0.11), 48.8°(0.16), 49.9°(0.21), 50.9°(0.28), 51.6°(0.56), 58.7°(0.15), 62.0°(0.1), 69.2°(0.12), 73.9°(0.09), 79.7°(0.07), 80.6°(0.1), 85.5°(0.07), 87.5°(0.09... | JVASP-123613 | 3.15 3.65 5.91
109 105 90
P 0.587 0.125 0.173
P 0.138 0.574 0.277
P 0.909 0.424 0.818
Ru 0.366 0.877 0.732 |
Below is a description of a material. | The chemical formula is: MgGa2S4.
The XRD pattern shows main peaks at: 14.8°(0.82), 28.6°(0.76), 34.6°(1.0), 45.5°(0.41), 49.8°(0.86), 62.0°(0.2), 73.0°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-140500 | 7.33 7.33 7.33
60 59 60
Mg 0.875 0.875 0.875
Mg 0.125 0.125 0.125
Ga 0.500 0.500 0.500
Ga 0.500 0.500 1.000
Ga 1.000 0.500 0.500
Ga 0.500 0.000 0.500
S 0.739 0.739 0.739
S 0.261 0.261 0.718
S 0.261 0.718 0.261
S 0.718 0.261 0.261
S 0.739 0.282 0.739
S 0.282 0.739 0.739
S 0.261 0.261 0.261
S 0.739 0.739 0.282 |
Below is a description of a material. | The chemical formula is: Sb3Pb.
The XRD pattern shows main peaks at: 21.5°(0.07), 30.3°(0.22), 30.9°(0.25), 34.1°(1.0), 43.8°(0.15), 53.8°(0.18), 57.1°(0.23), 63.3°(0.2), 65.2°(0.15), 82.3°(0.08), 88.8°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-12185 | 6.82 6.82 5.78
90 90 120
Sb 0.164 0.328 0.250
Sb 0.672 0.836 0.250
Sb 0.164 0.836 0.250
Sb 0.836 0.672 0.750
Sb 0.328 0.164 0.750
Sb 0.836 0.164 0.750
Pb 0.333 0.667 0.750
Pb 0.667 0.333 0.250 |
Below is a description of a material. | The chemical formula is: Mg2Co3O8.
The XRD pattern shows main peaks at: 18.3°(0.22), 18.7°(1.0), 22.2°(0.21), 29.2°(0.3), 31.6°(0.09), 32.7°(0.23), 37.0°(0.14), 37.5°(0.14), 38.0°(0.15), 39.0°(0.49), 40.0°(0.25), 47.3°(0.07), 49.0°(0.49), 50.3°(0.23), 59.1°(0.12), 59.6°(0.23), 64.6°(0.09), 66.0°(0.13), 67.4°(0.22), 87.... | JVASP-9472 | 4.79 5.66 5.77
119 106 89
Mg 0.654 0.725 0.450
Mg 0.346 0.275 0.550
Co 0.500 1.000 0.000
Co 1.000 0.741 0.000
Co 1.000 0.259 -0.000
O 0.071 0.395 0.790
O 0.929 0.605 0.210
O 0.088 0.896 0.792
O 0.912 0.104 0.208
O 0.400 0.339 0.225
O 0.400 0.886 0.225
O 0.600 0.114 0.775
O 0.600 0.661 0.775 |
Below is a description of a material. | The chemical formula is: SeOF.
The XRD pattern shows main peaks at: 28.5°(0.71), 30.4°(0.3), 42.2°(1.0), 50.5°(0.49), 59.0°(0.1), 60.1°(0.26), 63.3°(0.07), 67.9°(0.22), 70.9°(0.12), 81.3°(0.08), 85.1°(0.18), 89.3°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-181461 | 3.61 3.61 2.94
90 90 120
Se 0.667 0.333 0.500
O 0.333 0.667 0.500
F 0.000 0.000 -0.000 |
Below is a description of a material. | The chemical formula is: BeGaW2.
The XRD pattern shows main peaks at: 15.9°(0.57), 32.0°(0.46), 39.4°(0.62), 42.9°(1.0), 56.9°(0.2), 59.5°(0.08), 64.7°(0.06), 66.8°(0.11), 73.9°(0.34), 80.9°(0.12), 85.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-74023 | 3.23 3.23 5.56
90 90 90
Be 0.000 0.000 0.504
Ga 0.500 0.500 0.724
W 0.000 0.000 0.021
W 0.500 0.500 0.251 |
Below is a description of a material. | The chemical formula is: NeV.
The XRD pattern shows main peaks at: 27.7°(0.19), 39.6°(1.0), 57.2°(0.13), 64.8°(0.06), 71.9°(0.24), 85.3°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-122957 | 3.22 3.22 3.22
90 90 90
Ne 0.000 0.000 0.000
V 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Li2BN2.
The XRD pattern shows main peaks at: 14.1°(1.0), 41.7°(0.07), 49.0°(0.39), 70.6°(0.1), 73.0°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-113961 | 2.67 2.67 6.26
90 90 120
Li 0.667 0.333 0.322
Li 0.333 0.667 0.678
B 0.000 0.000 0.000
N 0.667 0.333 0.850
N 0.333 0.667 0.150 |
Below is a description of a material. | The chemical formula is: MnNiO3.
The XRD pattern shows main peaks at: 24.8°(0.42), 34.0°(1.0), 36.8°(0.78), 42.1°(0.2), 50.9°(0.35), 55.6°(0.65), 64.4°(0.29), 66.2°(0.35), 73.8°(0.14), 78.2°(0.09), 85.4°(0.08), 88.1°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-151336 | 5.30 5.30 5.30
54 54 54
Mn 0.847 0.847 0.847
Mn 0.153 0.153 0.153
Ni 0.646 0.646 0.646
Ni 0.354 0.354 0.354
O 0.440 0.768 0.054
O 0.768 0.054 0.440
O 0.054 0.440 0.768
O 0.560 0.232 0.946
O 0.232 0.946 0.560
O 0.946 0.560 0.232 |
Below is a description of a material. | The chemical formula is: HoZnGe.
The XRD pattern shows main peaks at: 24.3°(0.17), 33.7°(1.0), 42.8°(0.48), 55.5°(0.22), 72.6°(0.22), 78.4°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-133048 | 4.22 4.22 15.52
90 90 120
Ho -0.000 0.000 0.250
Ho 0.000 -0.000 0.750
Ho 0.000 0.000 -0.000
Ho 0.000 0.000 0.500
Zn 0.333 0.667 0.151
Zn 0.667 0.333 0.849
Zn 0.667 0.333 0.651
Zn 0.333 0.667 0.349
Ge 0.333 0.667 0.612
Ge 0.667 0.333 0.388
Ge 0.667 0.333 0.112
Ge 0.333 0.667 0.888 |
Below is a description of a material. | The chemical formula is: RbAgTe.
The XRD pattern shows main peaks at: 24.6°(0.55), 30.7°(1.0), 39.8°(0.87), 50.5°(0.08), 54.6°(0.19), 60.3°(0.27), 60.8°(0.25), 63.9°(0.11), 69.6°(0.18), 77.6°(0.12), 85.7°(0.1), 87.7°(0.09), 88.9°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-114755 | 5.82 5.82 3.61
90 90 120
Rb 0.333 0.667 0.000
Ag 0.000 0.000 0.000
Te 0.667 0.333 0.000 |
Below is a description of a material. | The chemical formula is: Nb5SnSe8.
The XRD pattern shows main peaks at: 12.0°(0.16), 19.4°(0.19), 31.4°(0.43), 32.3°(1.0), 33.0°(0.2), 33.8°(0.32), 35.6°(0.11), 36.7°(0.12), 37.6°(0.29), 38.6°(0.29), 39.0°(0.37), 39.7°(0.86), 42.8°(0.14), 44.6°(0.16), 51.2°(0.45), 52.9°(0.5), 55.8°(0.14), 62.8°(0.11), 67.7°(0.16), 68.3... | JVASP-121980 | 9.54 9.54 9.40
77 77 20
Nb 0.000 0.000 0.000
Nb 0.359 0.359 0.001
Nb 0.641 0.641 -0.001
Nb 0.287 0.287 0.370
Nb 0.713 0.713 0.630
Sn 0.500 0.500 0.500
Se 0.569 0.569 0.798
Se 0.431 0.431 0.202
Se 0.085 0.085 0.193
Se 0.915 0.915 0.807
Se 0.150 0.150 0.489
Se 0.850 0.850 0.511
Se 0.242 0.242 0.840
Se 0.758 0.758 0.160 |
Below is a description of a material. | The chemical formula is: GeSe.
The XRD pattern shows main peaks at: 15.9°(0.06), 25.5°(0.2), 30.4°(0.17), 31.5°(1.0), 32.1°(0.49), 39.1°(0.24), 40.3°(0.08), 41.1°(0.08), 44.8°(0.11), 46.6°(0.2), 47.5°(0.1), 49.7°(0.14), 51.4°(0.33), 52.4°(0.06), 53.9°(0.05), 57.7°(0.18), 67.6°(0.06), 76.9°(0.08), 86.1°(0.06).
Generate ... | JVASP-85124 | 3.90 4.48 11.15
90 90 90
Ge 0.250 0.121 0.125
Ge 0.750 0.879 0.875
Ge 0.750 0.621 0.375
Ge 0.250 0.379 0.625
Se 0.250 0.493 0.854
Se 0.750 0.507 0.146
Se 0.750 -0.007 0.646
Se 0.250 0.007 0.354 |
Below is a description of a material. | The chemical formula is: Ca3O.
The XRD pattern shows main peaks at: 18.7°(0.1), 26.6°(0.08), 32.7°(1.0), 37.9°(0.48), 54.7°(0.29), 65.2°(0.32), 68.5°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-129872 | 4.75 4.75 4.75
90 90 90
Ca 0.000 0.500 0.500
Ca 0.500 0.000 0.500
Ca 0.500 0.500 0.000
O 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: ZrGa3.
The XRD pattern shows main peaks at: 37.9°(1.0), 41.0°(0.19), 45.5°(0.3), 62.9°(0.21), 66.3°(0.09), 79.0°(0.22), 81.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90673 | 3.99 3.99 9.24
102 102 90
Zr 0.882 0.882 0.764
Zr 0.118 0.118 0.236
Ga 0.500 0.000 0.000
Ga 0.000 0.500 0.000
Ga 0.250 0.750 0.500
Ga 0.750 0.250 0.500
Ga 0.624 0.624 0.247
Ga 0.376 0.376 0.753 |
Below is a description of a material. | The chemical formula is: Mn7PbO12.
The XRD pattern shows main peaks at: 16.8°(0.35), 23.9°(0.07), 29.4°(0.16), 34.0°(1.0), 38.2°(0.21), 42.0°(0.08), 48.9°(0.27), 60.9°(0.49), 71.7°(0.14), 81.8°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-146305 | 6.45 6.45 6.45
109 109 109
Mn 0.500 0.000 0.500
Mn 0.000 0.500 0.500
Mn 0.500 0.500 0.000
Mn 0.000 0.000 0.500
Mn 0.500 0.000 0.000
Mn 0.000 0.500 0.000
Mn 0.500 0.500 0.500
Pb 0.000 0.000 0.000
O 0.314 0.819 0.133
O 0.686 0.181 0.867
O 0.495 0.314 0.181
O 0.505 0.686 0.819
O 0.133 0.314 0.819
O 0.819 0.133 0.314
O 0.1... |
Below is a description of a material. | The chemical formula is: Te2Au.
The XRD pattern shows main peaks at: 17.1°(0.17), 23.6°(0.1), 29.3°(1.0), 29.9°(0.43), 41.0°(0.18), 42.3°(0.69), 42.7°(0.24), 45.9°(0.08), 51.6°(0.15), 53.0°(0.15), 58.8°(0.06), 60.7°(0.15), 67.6°(0.06), 69.1°(0.12), 75.6°(0.08).
Generate atomic structure description with lattice lengths... | JVASP-164529 | 4.40 8.98 8.97
109 90 90
Te 0.439 0.364 0.423
Te -0.022 0.136 0.070
Te 0.022 0.636 0.570
Te 0.439 0.388 0.824
Te 0.561 0.888 0.324
Te 0.561 0.864 0.923
Te 0.022 0.117 0.676
Te 0.978 0.617 0.176
Au 0.484 0.376 0.123
Au -0.000 0.626 0.873
Au 0.000 0.126 0.373
Au 0.516 0.876 0.623 |
Below is a description of a material. | The chemical formula is: GeSe2.
The XRD pattern shows main peaks at: 17.8°(0.26), 28.3°(1.0), 31.1°(0.16), 44.5°(0.25), 48.3°(0.36), 53.6°(0.31), 60.3°(0.11), 64.7°(0.08), 84.7°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-7634 | 5.76 5.76 6.43
116 116 90
Ge 0.000 0.000 0.000
Ge 0.250 0.750 0.500
Se 0.380 0.375 0.250
Se 0.125 0.620 0.750
Se 0.625 0.130 0.750
Se 0.870 0.875 0.250 |
Below is a description of a material. | The chemical formula is: CeSb.
The XRD pattern shows main peaks at: 28.2°(1.0), 40.2°(0.81), 49.8°(0.3), 58.2°(0.14), 65.9°(0.39), 73.1°(0.28).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14686 | 4.48 4.48 4.48
60 60 60
Ce 0.000 0.000 0.000
Sb 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Be2InPd.
The XRD pattern shows main peaks at: 14.9°(0.44), 30.0°(0.11), 33.2°(1.0), 42.2°(0.41), 42.5°(0.54), 45.0°(0.12), 45.6°(0.14), 52.6°(0.09), 61.2°(0.13), 63.9°(0.21), 70.4°(0.11), 71.4°(0.21), 77.4°(0.19), 79.6°(0.11), 88.0°(0.06).
Generate atomic structure description with lattice leng... | JVASP-69944 | 3.03 3.03 5.97
90 90 90
Be 0.000 0.000 0.006
Be 0.500 0.500 0.193
In 0.000 0.000 0.483
Pd 0.500 0.500 0.818 |
Below is a description of a material. | The chemical formula is: BaYSe3.
The XRD pattern shows main peaks at: 17.1°(0.76), 19.0°(0.27), 23.2°(0.77), 24.6°(0.48), 31.3°(1.0), 32.1°(0.69), 32.8°(0.63), 34.7°(0.69), 38.2°(0.66), 41.8°(0.33), 45.5°(0.57), 47.4°(0.57), 50.5°(0.12), 53.1°(0.18), 56.7°(0.13), 59.5°(0.15), 65.3°(0.12), 67.3°(0.18), 68.8°(0.2), 76.0°... | JVASP-133987 | 5.72 5.61 5.61
67 90 90
Ba 0.988 0.880 0.878
Y 0.488 0.530 0.528
Se 0.488 0.032 0.527
Se 0.988 0.529 0.527
Se 0.488 0.529 0.030 |
Below is a description of a material. | The chemical formula is: BaIn2Au2.
The XRD pattern shows main peaks at: 19.9°(0.15), 23.5°(0.24), 25.4°(0.11), 28.2°(0.43), 30.1°(1.0), 30.9°(0.17), 33.4°(0.32), 36.3°(0.29), 37.1°(0.2), 37.5°(0.56), 38.4°(0.14), 39.8°(0.14), 40.5°(0.24), 41.8°(0.24), 43.1°(0.12), 44.8°(0.18), 45.6°(0.24), 51.1°(0.18), 53.8°(0.13), 63.... | JVASP-165538 | 4.80 8.91 12.56
90 90 90
Ba 0.750 0.219 0.834
Ba 0.250 0.281 0.334
Ba 0.250 0.781 0.166
Ba 0.750 0.719 0.666
In 0.250 0.862 0.857
In 0.250 0.362 0.643
In 0.750 0.100 0.549
In 0.750 0.138 0.143
In 0.750 0.638 0.357
In 0.250 0.400 0.049
In 0.750 0.600 0.951
In 0.250 0.900 0.451
Au 0.250 0.593 0.479
Au 0.750 0.971 0.335
A... |
Below is a description of a material. | The chemical formula is: V2TcW.
The XRD pattern shows main peaks at: 14.5°(0.09), 29.3°(0.28), 32.8°(0.06), 41.9°(1.0), 51.9°(0.08), 60.8°(0.12), 68.9°(0.09), 76.5°(0.27).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-190883 | 3.05 3.05 6.11
90 90 90
Tc 0.500 0.500 -0.000
W 0.500 0.500 0.500
V -0.000 -0.000 0.754
V 0.000 -0.000 0.246 |
Below is a description of a material. | The chemical formula is: ThAl3.
The XRD pattern shows main peaks at: 15.6°(0.3), 24.8°(1.0), 27.2°(0.53), 31.5°(0.2), 37.1°(0.76), 38.8°(0.16), 42.1°(0.17), 46.6°(0.3), 48.0°(0.31), 50.8°(0.1), 56.1°(0.14), 58.6°(0.1), 62.2°(0.27), 63.4°(0.09), 69.2°(0.22), 70.3°(0.15), 75.9°(0.1), 89.7°(0.12).
Generate atomic structur... | JVASP-61986 | 6.56 6.56 4.64
90 90 120
Th 0.667 0.333 0.250
Th 0.333 0.667 0.750
Al 0.141 0.859 0.250
Al 0.141 0.281 0.250
Al 0.719 0.859 0.250
Al 0.859 0.141 0.750
Al 0.859 0.719 0.750
Al 0.281 0.141 0.750 |
Below is a description of a material. | The chemical formula is: ScBN2.
The XRD pattern shows main peaks at: 18.0°(0.76), 31.0°(0.25), 32.3°(0.36), 36.1°(1.0), 48.6°(0.53), 55.1°(0.35), 58.4°(0.16), 67.6°(0.14), 76.5°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-106149 | 3.33 3.33 9.84
90 90 119
Sc -0.000 0.000 1.000
Sc 1.000 1.000 0.500
B 0.667 0.333 0.250
B 0.333 0.667 0.750
N 0.667 0.333 0.114
N 0.333 0.667 0.886
N 0.333 0.667 0.614
N 0.667 0.333 0.386 |
Below is a description of a material. | The chemical formula is: SnF4.
The XRD pattern shows main peaks at: 18.8°(1.0), 25.0°(0.82), 25.4°(0.81), 32.0°(0.07), 32.6°(0.09), 34.5°(0.1), 36.5°(0.3), 37.4°(0.37), 40.1°(0.32), 41.1°(0.31), 47.8°(0.13), 49.9°(0.12), 50.6°(0.13), 51.3°(0.23), 53.3°(0.21), 54.2°(0.09), 54.7°(0.09), 56.1°(0.09), 56.7°(0.09), 63.1°(0.... | JVASP-12193 | 5.59 5.20 7.46
132 112 89
Sn 0.943 0.499 -0.001
Sn 0.554 -0.001 -0.001
F 0.956 0.385 0.219
F 0.541 0.114 0.778
F 0.215 0.574 0.738
F 0.022 0.074 0.738
F 0.282 0.924 0.259
F 0.475 0.424 0.259
F 0.762 0.885 0.219
F 0.735 0.614 0.778 |
Below is a description of a material. | The chemical formula is: UBC.
The XRD pattern shows main peaks at: 25.7°(0.65), 29.8°(0.55), 30.9°(1.0), 33.4°(0.71), 37.6°(0.93), 43.4°(0.27), 45.4°(0.12), 50.4°(0.18), 53.6°(0.69), 55.5°(0.13), 59.7°(0.3), 60.3°(0.34), 62.1°(0.14), 64.3°(0.14), 66.4°(0.2), 76.7°(0.16), 78.3°(0.1), 82.6°(0.16), 83.8°(0.08), 86.0°(0.29... | JVASP-93334 | 3.31 3.62 6.26
106 90 90
U 0.750 0.138 0.276
U 0.250 0.862 0.724
B 0.750 0.466 0.931
B 0.250 0.534 0.069
C 0.750 0.334 0.668
C 0.250 0.666 0.332 |
Below is a description of a material. | The chemical formula is: Yb2ZnIn.
The XRD pattern shows main peaks at: 24.1°(0.1), 34.4°(1.0), 49.4°(0.18), 61.6°(0.36), 72.5°(0.11), 82.7°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109619 | 5.22 5.22 5.22
59 60 60
Yb 0.250 0.250 0.250
Yb 0.750 0.750 0.750
Zn 0.000 0.000 0.000
In 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: KNO2.
The XRD pattern shows main peaks at: 20.7°(0.08), 27.2°(1.0), 28.5°(0.54), 30.4°(0.08), 39.8°(0.49), 40.8°(0.28), 42.2°(0.11), 45.9°(0.17), 48.6°(0.12), 54.9°(0.1), 59.1°(0.07), 60.4°(0.07), 69.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-78841 | 4.73 4.73 3.95
65 65 77
K 0.016 0.016 0.001
N 0.482 0.482 0.536
O 0.773 0.409 0.426
O 0.409 0.773 0.426 |
Below is a description of a material. | The chemical formula is: HoV.
The XRD pattern shows main peaks at: 25.9°(0.32), 36.9°(1.0), 45.6°(0.11), 53.2°(0.17), 60.0°(0.13), 66.5°(0.34), 78.5°(0.1), 84.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-122896 | 3.45 3.45 3.45
90 90 90
Ho 0.000 0.000 0.000
V 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Rb3AlI6.
The XRD pattern shows main peaks at: 14.5°(0.21), 25.2°(1.0), 29.2°(0.88), 38.3°(0.08), 41.8°(0.61), 49.5°(0.36), 51.8°(0.19), 60.6°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-103206 | 8.64 8.64 8.64
60 60 60
Rb 0.750 0.750 0.750
Rb 0.250 0.250 0.250
Rb 0.500 0.500 0.500
Al 0.000 0.000 0.000
I 0.774 0.226 0.226
I 0.226 0.226 0.774
I 0.226 0.774 0.774
I 0.226 0.774 0.226
I 0.774 0.226 0.774
I 0.774 0.774 0.226 |
Below is a description of a material. | The chemical formula is: SbPbF7.
The XRD pattern shows main peaks at: 12.4°(0.18), 22.1°(0.23), 23.8°(1.0), 24.4°(0.8), 24.9°(0.85), 25.1°(0.98), 25.7°(0.6), 28.1°(0.6), 29.7°(0.22), 31.1°(0.52), 38.2°(0.25), 38.8°(0.21), 40.2°(0.28), 41.3°(0.35), 44.7°(0.19), 45.5°(0.21), 46.6°(0.42), 47.3°(0.18), 48.6°(0.33), 51.9°(0... | JVASP-121802 | 4.73 7.45 7.66
106 101 90
Sb 0.352 0.183 0.283
Sb 0.648 0.817 0.717
Pb 0.831 0.647 0.204
Pb 0.169 0.353 0.796
F 0.792 0.582 0.599
F 0.208 0.418 0.401
F 0.345 0.685 0.774
F 0.655 0.315 0.226
F 0.413 0.801 0.475
F 0.587 0.199 0.525
F 0.485 0.946 0.169
F 0.112 0.185 0.047
F 0.952 0.947 0.659
F 0.048 0.053 0.341
F 0.282 0.... |
Below is a description of a material. | The chemical formula is: Ba4NbBi.
The XRD pattern shows main peaks at: 15.4°(0.06), 25.3°(0.32), 29.7°(1.0), 31.1°(0.4), 44.6°(0.13), 47.4°(0.4), 51.9°(0.33), 58.6°(0.06), 61.0°(0.14), 61.8°(0.16), 70.8°(0.07), 72.9°(0.24), 76.5°(0.06), 84.2°(0.07).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-64861 | 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
Nb 0.000 0.000 0.000
Bi 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Rb3Pd.
The XRD pattern shows main peaks at: 15.4°(0.06), 24.5°(0.16), 24.9°(0.18), 27.2°(1.0), 29.3°(0.21), 31.1°(0.09), 31.7°(0.36), 38.6°(0.12), 45.5°(0.12), 47.4°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-146352 | 9.83 9.83 9.83
109 109 108
Rb 0.302 0.302 0.604
Rb 0.698 0.698 0.396
Rb 0.302 0.698 -0.000
Rb 0.698 0.302 0.000
Rb 0.811 0.068 0.257
Rb 0.811 0.555 0.743
Rb 0.068 0.811 0.257
Rb 0.555 0.811 0.743
Rb 0.189 0.932 0.743
Rb 0.189 0.445 0.257
Rb 0.932 0.189 0.743
Rb 0.445 0.189 0.257
Pd 0.000 0.000 0.000
Pd 0.500 0.500 -0.0... |
Below is a description of a material. | The chemical formula is: SmBPd3.
The XRD pattern shows main peaks at: 35.8°(1.0), 41.5°(0.49), 60.2°(0.36), 72.0°(0.35), 75.8°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15203 | 4.35 4.35 4.35
90 90 90
Sm 0.000 0.000 0.000
B 0.500 0.500 0.500
Pd 0.000 0.500 0.500
Pd 0.500 0.500 0.000
Pd 0.500 0.000 0.500 |
Below is a description of a material. | The chemical formula is: ErB4Ir4.
The XRD pattern shows main peaks at: 23.3°(0.1), 29.1°(0.52), 33.5°(0.09), 35.3°(1.0), 39.2°(0.74), 39.8°(0.55), 44.7°(0.39), 47.6°(0.25), 49.8°(0.1), 53.9°(0.12), 56.7°(0.11), 63.3°(0.18), 63.8°(0.15), 67.3°(0.11), 69.6°(0.19), 70.5°(0.29), 72.2°(0.2), 77.1°(0.09), 80.5°(0.21), 83.3°(... | JVASP-119022 | 5.40 5.40 7.47
90 90 90
Er 0.000 0.000 0.000
Er 0.500 0.500 0.500
B 0.500 0.828 0.848
B 0.328 0.000 0.348
B 0.672 0.000 0.348
B 0.500 0.172 0.848
B 0.000 0.328 0.652
B 0.172 0.500 0.152
B 0.828 0.500 0.152
B 0.000 0.672 0.652
Ir 0.500 0.749 0.145
Ir 0.251 0.500 0.855
Ir 0.749 0.500 0.855
Ir 0.000 0.751 0.355
Ir 0.000 0... |
Below is a description of a material. | The chemical formula is: DyInAu2.
The XRD pattern shows main peaks at: 36.4°(1.0), 52.4°(0.17), 65.5°(0.36), 77.3°(0.11), 88.6°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18601 | 4.94 4.94 4.94
60 60 60
Dy 0.000 0.000 0.000
In 0.500 0.500 0.500
Au 0.750 0.750 0.750
Au 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba2FePb.
The XRD pattern shows main peaks at: 18.5°(0.16), 30.4°(1.0), 35.8°(0.1), 43.6°(0.17), 54.0°(0.36), 63.3°(0.12), 71.8°(0.17), 87.9°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-66191 | 5.88 5.88 5.88
60 60 60
Ba 0.750 0.750 0.750
Ba 0.250 0.250 0.250
Fe 0.000 0.000 0.000
Pb 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ge2Mo.
The XRD pattern shows main peaks at: 38.1°(0.67), 42.4°(1.0), 54.9°(0.21), 67.7°(0.06), 71.8°(0.38), 80.4°(0.14), 81.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-194010 | 4.78 4.78 4.78
139 139 59
Mo 0.000 -0.000 -0.000
Ge 0.661 0.661 0.000
Ge 0.339 0.339 -0.000 |
Below is a description of a material. | The chemical formula is: Er2Se3O12.
The XRD pattern shows main peaks at: 13.4°(0.44), 15.0°(0.86), 19.2°(0.93), 19.7°(1.0), 20.7°(0.17), 23.9°(0.31), 25.6°(0.27), 28.3°(0.69), 29.6°(0.74), 30.2°(0.73), 31.0°(0.57), 32.5°(0.36), 36.3°(0.18), 39.6°(0.26), 40.0°(0.17), 43.1°(0.22), 48.0°(0.17), 49.1°(0.16), 50.8°(0.2), 55... | JVASP-122495 | 6.99 6.99 6.62
87 87 64
Er 0.271 0.173 0.173
Er 0.827 0.729 0.827
Se 0.522 0.217 0.643
Se 0.783 0.478 0.357
Se 0.346 0.654 -0.000
O 0.571 0.607 0.868
O 0.393 0.429 0.132
O 0.437 0.060 0.862
O 0.940 0.563 0.138
O 0.155 0.720 0.832
O 0.014 0.405 -0.024
O 0.775 0.043 0.658
O 0.595 -0.014 0.024
O 0.872 0.588 0.529
O 0.412 ... |
Below is a description of a material. | The chemical formula is: Ba3Nb2O8.
The XRD pattern shows main peaks at: 26.6°(1.0), 29.3°(0.98), 40.0°(0.45), 45.3°(0.3), 50.3°(0.35), 51.9°(0.18), 54.9°(0.13), 60.7°(0.16), 63.4°(0.22), 67.5°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-26131 | 8.03 8.03 8.03
44 44 44
Ba 0.000 0.000 0.000
Ba 0.800 0.800 0.800
Ba 0.200 0.200 0.200
Nb 0.406 0.406 0.406
Nb 0.594 0.594 0.594
O 0.267 0.267 0.771
O 0.771 0.267 0.267
O 0.267 0.771 0.267
O 0.733 0.733 0.229
O 0.229 0.733 0.733
O 0.733 0.229 0.733
O 0.320 0.320 0.320
O 0.680 0.680 0.680 |
Below is a description of a material. | The chemical formula is: NaLaHg2.
The XRD pattern shows main peaks at: 20.4°(0.09), 23.6°(0.21), 33.6°(1.0), 41.4°(0.06), 48.2°(0.17), 60.1°(0.35), 70.6°(0.12), 80.5°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-169349 | 5.34 5.34 5.34
60 60 60
Na 0.750 0.750 0.750
La 0.250 0.250 0.250
Hg 0.000 -0.000 -0.000
Hg 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: RbMg6W.
The XRD pattern shows main peaks at: 13.0°(0.42), 18.5°(0.7), 20.8°(0.23), 26.3°(0.31), 28.0°(0.46), 33.8°(1.0), 36.3°(0.14), 37.5°(0.37), 42.4°(0.15), 43.3°(0.18), 45.4°(0.08), 46.6°(0.13), 47.4°(0.27), 50.6°(0.11), 54.0°(0.1), 57.9°(0.2), 58.6°(0.09), 65.3°(0.12), 71.0°(0.1), 72.1°(0.... | JVASP-91909 | 6.79 9.60 4.26
90 90 135
Rb 0.250 0.375 0.250
Mg 0.750 0.375 0.250
Mg 0.750 0.875 0.250
Mg 0.250 0.082 0.750
Mg 0.250 0.668 0.750
Mg 0.664 0.082 0.750
Mg 0.836 0.668 0.750
W 0.250 0.875 0.250 |
Below is a description of a material. | The chemical formula is: Ba2YCoCu2O7.
The XRD pattern shows main peaks at: 22.8°(0.07), 27.6°(0.07), 32.5°(1.0), 38.4°(0.12), 40.1°(0.11), 46.6°(0.13), 58.1°(0.2), 62.1°(0.05), 68.3°(0.07), 77.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-173763 | 3.88 3.90 11.72
90 90 90
Ba 0.500 0.500 0.187
Ba 0.500 0.500 0.813
Y 0.500 0.500 0.500
Co 0.000 0.000 -0.000
Cu -0.000 0.000 0.364
Cu 0.000 -0.000 0.636
O 0.500 -0.000 0.378
O 0.500 0.000 0.622
O -0.000 0.000 0.153
O 0.000 -0.000 0.847
O 0.000 0.500 0.378
O -0.000 0.500 0.622
O 0.000 0.500 -0.000 |
Below is a description of a material. | The chemical formula is: LiC.
The XRD pattern shows main peaks at: 27.2°(0.34), 44.3°(0.09), 52.7°(1.0), 56.0°(0.21), 64.4°(0.24).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-139326 | 2.04 2.89 3.28
90 90 45
Li 0.026 0.888 0.924
C 0.026 0.388 0.424 |
Below is a description of a material. | The chemical formula is: Cu3Ge.
The XRD pattern shows main peaks at: 42.1°(1.0), 49.0°(0.45), 71.9°(0.29), 87.0°(0.34).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-126974 | 3.72 3.72 3.72
90 90 90
Cu 0.000 0.500 0.500
Cu 0.500 0.000 0.500
Cu 0.500 0.500 0.000
Ge 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: VH.
The XRD pattern shows main peaks at: 36.2°(0.71), 36.4°(0.71), 39.1°(1.0), 52.3°(0.46), 54.3°(0.81), 67.3°(0.2), 72.4°(0.07), 76.8°(0.07), 77.4°(0.06), 78.9°(0.23), 83.8°(0.15), 88.1°(0.09), 88.6°(0.08), 89.7°(0.17).
Generate atomic structure description with lattice lengths, angles, coordi... | JVASP-36655 | 2.61 2.79 4.96
90 90 117
V 0.000 0.000 0.500
V 0.000 0.000 0.000
H 0.328 0.656 0.250
H 0.672 0.344 0.750 |
Below is a description of a material. | The chemical formula is: PaZnAu2.
The XRD pattern shows main peaks at: 22.4°(0.11), 36.9°(1.0), 43.6°(0.07), 53.2°(0.18), 66.5°(0.35), 78.6°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-42068 | 4.87 4.87 4.87
60 60 60
Pa 0.250 0.250 0.250
Zn 0.750 0.750 0.750
Au 0.000 0.000 0.000
Au 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: BeSiSb2.
The XRD pattern shows main peaks at: 25.8°(0.7), 36.8°(1.0), 45.5°(0.19), 53.0°(0.16), 59.8°(0.25), 66.2°(0.33), 78.2°(0.1), 84.0°(0.12), 89.7°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-75007 | 4.89 4.89 3.45
90 90 90
Be 0.000 0.000 0.500
Si 0.500 0.500 0.500
Sb 0.500 0.000 0.000
Sb 0.000 0.500 0.000 |
Below is a description of a material. | The chemical formula is: ScUS3.
The XRD pattern shows main peaks at: 14.6°(0.78), 19.4°(0.35), 24.4°(0.93), 26.9°(0.85), 29.4°(0.18), 34.2°(1.0), 35.5°(0.27), 38.9°(0.56), 39.4°(0.19), 44.5°(0.36), 45.7°(0.33), 49.2°(0.28), 50.0°(0.14), 55.5°(0.21), 59.7°(0.13), 61.0°(0.25), 62.0°(0.11), 69.1°(0.13), 72.0°(0.16), 82.1°... | JVASP-58359 | 3.72 6.35 9.14
90 90 107
Sc 0.500 0.000 0.500
Sc 0.500 0.000 0.000
U 0.751 0.502 0.250
U 0.249 0.498 0.750
S 0.858 0.716 0.937
S 0.142 0.284 0.063
S 0.142 0.284 0.437
S 0.858 0.716 0.563
S 0.583 0.167 0.750
S 0.417 0.833 0.250 |
Below is a description of a material. | The chemical formula is: AlZnRh2.
The XRD pattern shows main peaks at: 25.6°(0.05), 29.7°(0.18), 42.5°(1.0), 61.6°(0.15), 69.9°(0.06), 77.7°(0.32).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-39947 | 4.26 4.26 4.26
60 60 60
Al 0.250 0.250 0.250
Zn 0.750 0.750 0.750
Rh 0.000 0.000 0.000
Rh 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: NaGaO.
The XRD pattern shows main peaks at: 22.9°(0.29), 27.2°(0.4), 35.8°(1.0), 46.7°(0.13), 48.1°(0.37), 53.9°(0.17), 54.9°(0.12), 56.1°(0.06), 61.4°(0.2), 69.3°(0.21), 79.5°(0.08), 81.5°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-183072 | 3.78 3.78 3.89
90 90 120
Na 0.000 -0.000 -0.000
Ga 0.333 0.667 0.500
O 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: FeO.
The XRD pattern shows main peaks at: 36.2°(0.63), 42.1°(1.0), 61.0°(0.52), 73.1°(0.25), 76.9°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-53025 | 3.04 3.04 4.29
90 90 90
Fe 0.000 0.000 0.000
Fe 0.500 0.500 0.500
O 0.000 0.000 0.500
O 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Li6FeO3F3.
The XRD pattern shows main peaks at: 17.3°(1.0), 27.1°(0.2), 27.9°(0.64), 35.0°(0.12), 36.2°(0.07), 41.5°(0.39), 42.6°(0.13), 44.3°(0.13), 47.9°(0.14), 53.6°(0.16), 58.1°(0.15), 68.8°(0.08), 71.2°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates ... | JVASP-42298 | 5.34 5.34 5.34
100 100 100
Li 0.999 0.661 0.358
Li 0.999 0.358 0.661
Li 0.358 0.661 0.999
Li 0.661 0.358 0.999
Li 0.358 0.999 0.661
Li 0.661 0.999 0.358
Fe 0.928 0.928 0.928
O 0.106 0.729 0.729
O 0.729 0.729 0.106
O 0.729 0.106 0.729
F 0.288 0.892 0.288
F 0.288 0.288 0.892
F 0.892 0.288 0.288 |
Below is a description of a material. | The chemical formula is: ZnB11.
The XRD pattern shows main peaks at: 19.7°(0.19), 21.1°(0.13), 22.1°(1.0), 24.0°(0.38), 25.9°(0.18), 31.9°(0.13), 34.8°(0.36), 36.4°(0.29), 38.4°(0.19), 40.0°(0.18), 41.6°(0.2), 42.3°(0.31), 43.6°(0.18), 45.1°(0.1), 49.1°(0.08), 52.3°(0.07), 53.2°(0.12), 56.7°(0.07), 57.3°(0.08), 63.0°(0... | JVASP-125176 | 5.22 5.62 5.22
54 56 54
Zn 0.027 0.592 0.027
B 0.002 0.047 0.634
B 0.634 0.047 0.002
B 0.354 0.980 0.997
B 0.976 0.307 0.976
B 0.997 0.980 0.354
B 0.240 0.640 0.240
B 0.216 0.216 0.622
B 0.622 0.216 0.216
B 0.392 0.800 0.777
B 0.762 0.373 0.762
B 0.777 0.800 0.392 |
Below is a description of a material. | The chemical formula is: NdSeO.
The XRD pattern shows main peaks at: 21.9°(0.09), 29.1°(1.0), 29.7°(0.18), 32.7°(0.13), 34.0°(0.07), 36.0°(0.07), 39.2°(0.05), 40.5°(0.15), 42.5°(0.15), 44.8°(0.07), 48.4°(0.19), 51.2°(0.13), 52.4°(0.11), 59.8°(0.11), 60.3°(0.07), 63.5°(0.07), 67.0°(0.09), 70.0°(0.12), 84.2°(0.09).
Gener... | JVASP-50120 | 7.30 7.30 6.01
90 90 131
Nd 0.167 0.833 0.500
Nd 0.333 0.667 0.000
Nd 0.667 0.333 0.000
Nd 0.833 0.167 0.500
Se 0.358 0.358 0.357
Se 0.858 0.858 0.143
Se 0.642 0.642 0.643
Se 0.142 0.142 0.857
O 0.494 0.994 0.250
O 0.006 0.506 0.750
O 0.506 0.006 0.750
O 0.994 0.494 0.250 |
Below is a description of a material. | The chemical formula is: Co5NiO12.
The XRD pattern shows main peaks at: 20.7°(1.0), 37.4°(0.29), 39.4°(0.3), 40.8°(0.06), 44.5°(0.05), 46.6°(0.26), 51.5°(0.22), 63.3°(0.12), 66.1°(0.16), 70.1°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-30359 | 4.89 4.89 8.73
84 79 60
Co 0.167 0.667 0.500
Co 0.667 0.667 0.000
Co 0.333 0.333 0.000
Co 0.833 0.333 0.500
Co 0.500 0.000 0.500
Ni 0.000 0.000 0.000
O 0.036 0.336 0.891
O 0.300 0.000 0.109
O 0.628 0.336 0.109
O 0.798 0.667 0.608
O 0.131 0.000 0.608
O 0.202 0.333 0.392
O 0.536 0.667 0.392
O 0.700 -0.000 0.891
O 0.372 0... |
Below is a description of a material. | The chemical formula is: H.
The XRD pattern shows main peaks at: 33.5°(0.87), 34.7°(1.0), 48.2°(0.15), 60.7°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-25095 | 3.21 3.21 3.21
107 107 112
H 0.894 0.894 0.000
H 0.106 0.106 0.000 |
Below is a description of a material. | The chemical formula is: WS2.
The XRD pattern shows main peaks at: 4.1°(1.0), 12.3°(0.13), 38.7°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28399 | 3.19 3.19 21.51
90 90 60
W 0.667 0.667 0.439
W 0.333 0.333 0.148
S 0.667 0.667 0.074
S 0.333 0.333 0.366
S 0.667 0.667 0.221
S 0.333 0.333 0.512 |
Below is a description of a material. | The chemical formula is: SrSn4.
The XRD pattern shows main peaks at: 31.8°(1.0), 32.3°(0.2), 38.3°(0.21), 39.8°(0.16), 42.9°(0.06), 51.0°(0.11), 52.1°(0.07), 56.4°(0.11), 57.3°(0.05), 61.5°(0.11), 65.2°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-151590 | 9.09 9.09 7.14
90 90 150
Sr 0.388 0.612 0.750
Sr 0.612 0.388 0.250
Sn 0.195 0.805 0.957
Sn 0.805 0.195 0.457
Sn 0.195 0.805 0.543
Sn 0.805 0.195 0.043
Sn 0.589 0.411 0.750
Sn 0.411 0.589 0.250
Sn 0.000 0.000 0.000
Sn 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: NaMgSb.
The XRD pattern shows main peaks at: 11.6°(0.09), 22.4°(1.0), 23.2°(0.19), 27.2°(0.45), 30.3°(0.16), 36.1°(0.66), 38.9°(0.35), 40.4°(0.31), 45.3°(0.29), 45.8°(0.14), 50.1°(0.07), 56.2°(0.11), 57.3°(0.23), 63.0°(0.07), 63.5°(0.08), 64.1°(0.07), 68.6°(0.19), 74.9°(0.07), 77.5°(0.08), 84.4... | JVASP-2529 | 4.63 4.63 7.65
90 90 90
Na 0.000 0.500 0.359
Na 0.500 0.000 0.641
Mg 0.000 0.000 0.000
Mg 0.500 0.500 0.000
Sb 0.000 0.500 0.772
Sb 0.500 0.000 0.228 |
Below is a description of a material. | The chemical formula is: ScSiO.
The XRD pattern shows main peaks at: 16.9°(0.28), 30.2°(0.1), 34.1°(0.34), 34.8°(1.0), 46.2°(0.06), 53.7°(0.24), 61.5°(0.16), 65.2°(0.24), 65.6°(0.14), 86.0°(0.06), 89.7°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-183429 | 3.41 3.41 5.25
90 90 119
Sc 0.667 0.333 0.500
Si 0.000 -0.000 -0.000
O 0.333 0.667 0.500 |
Below is a description of a material. | The chemical formula is: BaScO3.
The XRD pattern shows main peaks at: 21.2°(0.2), 30.1°(1.0), 37.1°(0.28), 43.1°(0.36), 48.5°(0.11), 53.5°(0.39), 62.6°(0.22), 71.0°(0.17), 79.0°(0.07), 86.8°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-135889 | 4.20 4.20 4.20
89 89 89
Ba -0.006 -0.006 -0.006
Sc 0.494 0.494 0.494
O 0.494 -0.006 0.494
O 0.494 0.494 -0.006
O -0.006 0.494 0.494 |
Below is a description of a material. | The chemical formula is: LiCO.
The XRD pattern shows main peaks at: 18.1°(0.49), 30.6°(1.0), 35.8°(0.26), 43.8°(0.3), 47.8°(0.08), 63.7°(0.07), 65.5°(0.07), 72.3°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-136223 | 2.92 2.92 4.89
90 90 90
Li 0.000 0.000 0.652
C 0.000 0.000 0.261
O 0.000 0.000 0.017 |
Below is a description of a material. | The chemical formula is: LiBeCo2.
The XRD pattern shows main peaks at: 26.1°(0.91), 37.2°(0.63), 46.0°(1.0), 53.6°(0.41), 60.5°(0.3), 67.1°(0.21), 79.2°(0.24), 85.1°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-72024 | 4.19 4.19 4.19
131 131 70
Li 0.250 0.750 0.500
Be 0.750 0.250 0.500
Co 0.000 0.000 0.000
Co 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: TiOs3.
The XRD pattern shows main peaks at: 22.8°(0.15), 32.5°(0.14), 40.1°(1.0), 46.6°(0.44), 52.5°(0.07), 58.0°(0.06), 68.1°(0.32), 82.1°(0.37), 86.6°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37556 | 3.89 3.89 3.89
90 90 90
Ti 0.000 0.000 0.000
Os 0.000 0.500 0.500
Os 0.500 0.000 0.500
Os 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: EuF2.
The XRD pattern shows main peaks at: 27.4°(1.0), 31.8°(0.28), 45.6°(0.55), 54.0°(0.48), 56.6°(0.08), 66.4°(0.09), 73.3°(0.18), 84.2°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-88019 | 3.98 3.98 3.98
60 60 60
Eu 0.000 0.000 0.000
F 0.250 0.250 0.250
F 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: TiCo2As.
The XRD pattern shows main peaks at: 43.8°(1.0), 63.6°(0.14), 80.5°(0.27).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-180820 | 4.14 4.14 4.14
60 60 60
Ti 0.500 0.500 0.500
Co 0.250 0.250 0.250
Co 0.750 0.750 0.750
As 0.000 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: CaCrN2.
The XRD pattern shows main peaks at: 12.1°(0.27), 34.5°(1.0), 36.8°(0.06), 44.5°(0.11), 49.6°(0.25), 61.9°(0.27), 68.8°(0.06), 72.8°(0.09), 74.2°(0.06), 83.1°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-102235 | 3.68 3.68 7.34
90 90 90
Ca 0.750 0.750 0.160
Ca 0.250 0.250 0.840
Cr 0.750 0.750 0.594
Cr 0.250 0.250 0.406
N 0.750 0.250 0.500
N 0.250 0.750 0.500
N 0.750 0.750 0.835
N 0.250 0.250 0.165 |
Below is a description of a material. | The chemical formula is: LiV2O2F3.
The XRD pattern shows main peaks at: 18.9°(0.07), 19.6°(1.0), 26.5°(0.13), 27.1°(0.34), 30.5°(0.09), 33.4°(0.09), 34.8°(0.1), 35.6°(0.24), 36.6°(0.11), 38.3°(0.11), 39.7°(0.17), 40.3°(0.15), 42.4°(0.12), 44.7°(0.08), 51.7°(0.24), 52.1°(0.2), 52.7°(0.12), 55.1°(0.2), 63.6°(0.19), 67.0°... | JVASP-141832 | 5.71 5.71 7.12
70 70 53
Li 0.000 0.000 0.000
Li -0.000 0.000 0.500
V 0.375 0.397 0.205
V 0.397 0.375 0.705
V 0.603 0.625 0.295
V 0.625 0.603 0.795
O 0.273 0.558 0.444
O 0.558 0.273 0.944
O 0.442 0.727 0.056
O 0.727 0.442 0.556
F 0.959 0.655 0.157
F 0.345 0.041 0.343
F 0.655 0.959 0.657
F 0.041 0.345 0.843
F 0.804 0.196... |
Below is a description of a material. | The chemical formula is: SrFe2P2.
The XRD pattern shows main peaks at: 15.6°(0.21), 24.6°(0.21), 31.5°(0.3), 33.4°(0.81), 36.9°(1.0), 46.5°(0.13), 47.7°(0.46), 58.3°(0.19), 59.7°(0.49), 65.8°(0.06), 69.8°(0.15), 79.6°(0.07), 81.7°(0.18), 85.2°(0.1).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-190595 | 3.81 3.81 6.29
72 72 90
Sr -0.000 0.000 0.000
Fe 0.750 0.250 0.500
Fe 0.250 0.750 0.500
P 0.347 0.347 0.306
P 0.653 0.653 0.694 |
Below is a description of a material. | The chemical formula is: Ti3Se4.
The XRD pattern shows main peaks at: 10.3°(1.0), 30.8°(0.41), 31.3°(0.55), 32.6°(0.44), 37.4°(0.58), 37.9°(0.3), 44.5°(0.51), 51.0°(0.18), 53.1°(0.34), 55.4°(0.08), 61.1°(0.16), 65.2°(0.12), 83.4°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-22394 | 9.90 9.90 3.58
90 90 120
Ti 0.359 0.870 0.750
Ti 0.489 0.359 0.250
Ti 0.870 0.511 0.250
Ti 0.130 0.489 0.750
Ti 0.511 0.641 0.750
Ti 0.641 0.130 0.250
Se 0.050 0.700 0.750
Se 0.350 0.050 0.250
Se 0.700 0.650 0.250
Se 0.300 0.350 0.750
Se 0.650 0.950 0.750
Se 0.950 0.300 0.250
Se 0.333 0.667 0.250
Se 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: NbH2O.
The XRD pattern shows main peaks at: 20.7°(1.0), 25.0°(0.64), 32.4°(0.59), 38.4°(0.17), 39.0°(0.17), 42.2°(0.14), 44.1°(0.29), 46.4°(0.11), 51.3°(0.15), 57.7°(0.22), 58.4°(0.12), 62.8°(0.08), 64.5°(0.08), 66.1°(0.14), 67.7°(0.06), 69.5°(0.07), 77.3°(0.05), 78.4°(0.05), 81.6°(0.08), 86.1°... | JVASP-121090 | 4.93 4.93 4.93
145 59 133
Nb 0.529 0.029 0.500
H 0.333 0.486 0.847
H 0.639 0.486 0.153
O 0.005 0.505 0.500 |
Below is a description of a material. | The chemical formula is: NbCrF6.
The XRD pattern shows main peaks at: 19.1°(0.07), 22.0°(1.0), 31.4°(0.27), 45.0°(0.26), 50.6°(0.4), 65.5°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-106173 | 5.70 5.70 5.70
119 119 90
Nb 0.000 0.000 0.000
Cr 0.500 0.500 -0.000
F 0.747 0.747 0.494
F 0.253 0.253 0.506
F 0.253 0.253 0.000
F 0.747 0.253 -0.000
F 0.253 0.747 0.000
F 0.747 0.747 -0.000 |
Below is a description of a material. | The chemical formula is: CaH2Pd.
The XRD pattern shows main peaks at: 23.9°(0.27), 25.6°(0.12), 34.0°(0.52), 35.3°(1.0), 43.1°(0.11), 48.9°(0.2), 52.7°(0.08), 55.1°(0.06), 56.0°(0.06), 61.7°(0.33), 64.2°(0.16), 71.6°(0.05), 74.7°(0.11), 81.7°(0.07), 82.5°(0.08), 88.4°(0.07).
Generate atomic structure description with l... | JVASP-166442 | 3.73 3.47 3.73
90 90 90
Ca 0.500 0.500 0.500
H 0.500 -0.000 -0.000
H 0.000 -0.000 0.500
Pd 0.000 -0.000 -0.000 |
Below is a description of a material. | The chemical formula is: Li3MnCoO5.
The XRD pattern shows main peaks at: 11.4°(0.17), 12.3°(0.17), 14.4°(0.07), 18.9°(1.0), 37.0°(0.26), 38.7°(0.06), 44.7°(0.59), 45.2°(0.26), 49.2°(0.07), 59.0°(0.1), 64.6°(0.08), 65.6°(0.16), 83.2°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates ... | JVASP-143545 | 7.61 7.61 8.02
75 75 21
Li 0.804 0.804 0.101
Li 0.000 0.000 0.500
Li 0.196 0.196 0.899
Li 0.401 0.401 0.287
Li 0.599 0.599 0.713
Li 0.000 0.000 0.000
Mn 0.402 0.402 0.807
Mn 0.598 0.598 0.193
Co 0.200 0.200 0.401
Co 0.800 0.800 0.599
O 0.210 0.210 0.634
O 0.990 0.990 0.752
O 0.191 0.191 0.165
O 0.391 0.391 0.562
O 0.60... |
Below is a description of a material. | The chemical formula is: CaSO4.
The XRD pattern shows main peaks at: 25.4°(1.0), 31.4°(0.32), 36.3°(0.07), 38.7°(0.18), 40.8°(0.23), 41.3°(0.07), 43.3°(0.07), 48.7°(0.16), 52.2°(0.11), 55.7°(0.16), 62.3°(0.06), 71.5°(0.06), 74.2°(0.09), 88.4°(0.08).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-20996 | 4.69 4.69 7.01
90 90 96
Ca 0.352 0.352 0.750
Ca 0.648 0.648 0.250
S 0.848 0.848 0.750
S 0.152 0.152 0.250
O 0.160 0.818 0.750
O 0.840 0.182 0.250
O 0.818 0.160 0.750
O 0.182 0.840 0.250
O 0.295 0.295 0.081
O 0.705 0.705 0.581
O 0.295 0.295 0.419
O 0.705 0.705 0.919 |
Below is a description of a material. | The chemical formula is: SmNiSb2.
The XRD pattern shows main peaks at: 22.3°(0.07), 27.6°(0.12), 28.0°(0.12), 30.2°(0.22), 34.4°(1.0), 34.7°(0.31), 37.6°(0.07), 41.1°(0.47), 48.0°(0.07), 50.4°(0.1), 52.1°(0.15), 54.9°(0.16), 56.9°(0.08), 59.5°(0.16), 68.4°(0.14), 70.6°(0.22), 85.2°(0.05), 89.1°(0.05).
Generate atomic s... | JVASP-91519 | 4.40 4.40 9.57
90 90 90
Sm 0.750 0.750 0.739
Sm 0.250 0.250 0.261
Ni 0.250 0.750 0.500
Ni 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 0.361
Sb 0.250 0.250 0.639 |
Below is a description of a material. | The chemical formula is: CrSb2.
The XRD pattern shows main peaks at: 28.7°(0.21), 29.9°(1.0), 32.5°(0.89), 42.1°(0.47), 47.4°(0.36), 48.1°(0.32), 50.0°(0.13), 52.6°(0.17), 53.1°(0.17), 61.7°(0.26), 62.3°(0.09), 63.4°(0.08), 64.0°(0.07), 73.7°(0.11), 74.6°(0.15), 76.0°(0.12), 78.5°(0.17), 85.8°(0.08), 86.4°(0.07), 87.4°... | JVASP-18230 | 3.48 5.95 6.89
90 90 90
Cr 0.000 0.000 0.000
Cr 0.500 0.500 0.500
Sb 0.000 0.184 0.362
Sb 0.000 0.816 0.638
Sb 0.500 0.684 0.138
Sb 0.500 0.316 0.862 |
Below is a description of a material. | The chemical formula is: Nb4C3.
The XRD pattern shows main peaks at: 33.2°(0.23), 34.8°(0.49), 35.9°(1.0), 38.7°(0.91), 40.4°(0.09), 44.2°(0.2), 53.3°(0.11), 58.4°(0.41), 69.8°(0.33), 70.5°(0.13), 72.3°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109702 | 10.46 10.46 10.46
17 17 17
Nb 0.374 0.374 0.374
Nb 0.624 0.624 0.624
Nb 0.209 0.209 0.209
Nb 0.794 0.794 0.794
C 0.503 0.503 0.503
C 0.996 0.996 0.996
C 0.084 0.084 0.084 |
Below is a description of a material. | The chemical formula is: BaZnBi2.
The XRD pattern shows main peaks at: 12.0°(0.27), 24.1°(0.11), 29.5°(0.68), 32.1°(1.0), 38.6°(0.07), 42.3°(0.26), 44.1°(0.06), 49.3°(0.06), 54.1°(0.39), 58.8°(0.08), 61.5°(0.11), 67.2°(0.05), 69.5°(0.13), 70.9°(0.13), 86.1°(0.11).
Generate atomic structure description with lattice leng... | JVASP-69177 | 4.28 4.28 7.35
90 90 90
Ba 0.500 0.500 0.735
Zn 0.000 0.000 0.467
Bi 0.000 0.000 0.061
Bi 0.500 0.500 0.238 |
Below is a description of a material. | The chemical formula is: K2PtS6.
The XRD pattern shows main peaks at: 14.2°(1.0), 18.3°(0.39), 22.3°(0.17), 22.7°(0.31), 23.7°(0.2), 24.2°(0.34), 28.8°(0.11), 32.0°(0.27), 33.0°(0.36), 34.7°(0.35), 37.8°(0.22), 40.5°(0.09), 41.4°(0.09), 42.0°(0.13), 43.2°(0.1), 46.4°(0.17), 48.4°(0.15), 53.2°(0.09), 55.2°(0.09), 56.1°(... | JVASP-89986 | 7.21 7.27 4.86
90 94 120
K 0.392 0.696 0.732
K 0.608 0.304 0.268
Pt 0.000 0.000 0.000
S 0.700 0.850 0.268
S 0.091 0.749 0.187
S 0.091 0.342 0.187
S 0.300 0.150 0.732
S 0.909 0.251 0.813
S 0.909 0.658 0.813 |
Below is a description of a material. | The chemical formula is: PrSbPd.
The XRD pattern shows main peaks at: 22.0°(0.05), 31.4°(1.0), 39.0°(0.63), 44.8°(0.14), 50.9°(0.28), 60.9°(0.33), 65.9°(0.25), 70.6°(0.11), 83.7°(0.07), 87.6°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-35033 | 4.62 4.62 8.09
90 90 120
Pr 0.000 0.000 0.500
Pr 0.000 0.000 0.000
Sb 0.667 0.333 0.750
Sb 0.333 0.667 0.250
Pd 0.667 0.333 0.250
Pd 0.333 0.667 0.750 |
Below is a description of a material. | The chemical formula is: SmBO3.
The XRD pattern shows main peaks at: 14.6°(0.17), 20.6°(0.97), 24.8°(0.77), 25.5°(0.45), 29.4°(1.0), 30.5°(0.76), 31.4°(0.14), 32.1°(0.26), 32.5°(0.35), 35.2°(0.53), 40.5°(0.16), 41.6°(0.29), 45.1°(0.14), 46.2°(0.33), 49.3°(0.22), 50.4°(0.19), 52.2°(0.21), 53.0°(0.16), 53.5°(0.2), 54.3°(... | JVASP-167509 | 6.23 6.53 6.52
93 108 109
Sm 0.433 0.714 0.813
Sm 0.567 0.286 0.187
Sm 0.929 0.142 0.723
Sm 0.071 0.858 0.277
B 0.030 0.293 0.241
B 0.970 0.707 0.759
B 0.497 0.224 0.719
B 0.503 0.776 0.281
O 0.511 0.217 0.515
O 0.489 0.783 0.485
O 0.087 0.859 0.648
O 0.913 0.141 0.352
O 0.987 0.485 0.239
O 0.013 0.515 0.761
O 0.149 0.... |
Below is a description of a material. | The chemical formula is: KGa3.
The XRD pattern shows main peaks at: 11.9°(0.12), 15.3°(1.0), 28.3°(0.25), 30.8°(0.21), 31.4°(0.67), 32.3°(0.79), 33.4°(0.25), 37.4°(0.31), 40.4°(0.11), 42.3°(0.22), 43.4°(0.22), 46.7°(0.36), 47.2°(0.3), 49.1°(0.06), 55.5°(0.16), 58.5°(0.15).
Generate atomic structure description with lat... | JVASP-9106 | 6.31 6.31 8.66
111 111 90
K 0.127 0.627 0.254
K 0.373 0.873 0.746
K 0.000 0.000 0.000
Ga 0.778 0.984 0.556
Ga 0.016 0.222 0.444
Ga 0.700 0.394 0.788
Ga 0.606 0.300 0.212
Ga 0.606 0.912 0.212
Ga 0.088 0.394 0.788
Ga 0.778 0.573 0.556
Ga 0.427 0.222 0.444
Ga 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: TiMn2Al.
The XRD pattern shows main peaks at: 30.1°(0.06), 43.0°(1.0), 62.5°(0.16), 78.9°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41631 | 4.20 4.20 4.20
60 60 60
Ti 0.750 0.750 0.750
Mn 0.000 0.000 0.000
Mn 0.500 0.500 0.500
Al 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: NaNi2H3S2O10.
The XRD pattern shows main peaks at: 13.4°(1.0), 18.4°(0.27), 21.0°(0.14), 22.8°(0.16), 27.1°(0.77), 28.5°(0.44), 31.1°(0.7), 32.1°(0.58), 34.5°(0.17), 36.1°(0.76), 36.7°(0.14), 40.1°(0.38), 42.6°(0.26), 48.1°(0.16), 51.0°(0.16), 52.3°(0.21), 55.8°(0.31), 56.7°(0.33), 60.2°(0.18),... | JVASP-143822 | 5.29 5.29 7.28
70 70 71
Na 0.497 0.497 0.502
Ni 0.997 0.497 0.002
Ni 0.497 0.997 0.002
H 0.303 0.303 0.238
H 0.690 0.690 0.766
H 0.495 0.495 0.003
S 0.906 0.906 0.296
S 0.087 0.087 0.707
O 0.219 0.219 0.500
O 0.775 0.775 0.504
O 0.179 0.779 0.748
O 0.779 0.179 0.748
O 0.343 0.343 0.090
O 0.214 0.814 0.255
O 0.650 0.650... |
Below is a description of a material. | The chemical formula is: PmTlPd.
The XRD pattern shows main peaks at: 22.6°(0.17), 26.2°(0.35), 37.4°(1.0), 44.1°(0.09), 46.2°(0.1), 53.9°(0.18), 60.9°(0.14), 67.4°(0.36), 79.7°(0.12), 85.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-156378 | 4.81 4.81 4.81
60 60 60
Pm 0.250 0.250 0.250
Tl 0.750 0.750 0.750
Pd 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: KBr.
The XRD pattern shows main peaks at: 22.5°(0.13), 32.1°(1.0), 46.0°(0.18), 51.8°(0.06), 57.2°(0.35), 67.1°(0.11), 76.3°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-54807 | 3.95 3.95 3.95
90 90 90
K 0.000 0.000 0.000
Br 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: MgScAl.
The XRD pattern shows main peaks at: 21.8°(0.15), 35.8°(1.0), 38.2°(0.81), 53.3°(0.3), 57.8°(0.07), 67.5°(0.3), 69.1°(0.13), 71.5°(0.24), 81.8°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-178951 | 4.71 4.71 3.19
90 90 120
Mg 0.667 0.333 0.500
Sc -0.000 0.000 0.000
Al 0.333 0.667 0.500 |
Below is a description of a material. | The chemical formula is: TiAlOs2.
The XRD pattern shows main peaks at: 29.0°(0.26), 29.3°(0.55), 41.7°(1.0), 51.8°(0.24), 60.0°(0.09), 60.8°(0.16), 68.2°(0.1), 68.8°(0.13), 75.9°(0.17), 76.4°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-192307 | 3.08 4.31 4.31
90 90 90
Os -0.000 0.000 0.500
Os 0.000 0.500 -0.000
Al 0.500 0.500 0.500
Ti 0.500 0.000 -0.000 |
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