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: AlAg4.
The XRD pattern shows main peaks at: 7.7°(0.26), 15.4°(0.07), 31.1°(0.06), 37.6°(1.0), 39.1°(0.27), 39.8°(0.06), 44.1°(0.58), 63.1°(0.21), 75.8°(0.11), 80.2°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-102810 | 11.63 11.63 11.63
14 14 14
Al 0.000 0.000 0.000
Ag 0.603 0.603 0.603
Ag 0.201 0.201 0.201
Ag 0.799 0.799 0.799
Ag 0.397 0.397 0.397 |
Below is a description of a material. | The chemical formula is: CePd2.
The XRD pattern shows main peaks at: 20.7°(0.06), 24.8°(0.47), 38.5°(1.0), 42.1°(0.19), 46.0°(0.31), 53.0°(0.12), 61.8°(0.07), 64.1°(0.22), 67.1°(0.1), 74.5°(0.14), 80.1°(0.24), 82.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-78829 | 3.95 3.95 5.12
112 112 90
Ce 0.000 0.000 0.000
Pd 0.250 0.750 0.500
Pd 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: Lu3Mn3Ga2Si.
The XRD pattern shows main peaks at: 14.8°(0.08), 23.3°(0.08), 25.7°(0.28), 29.8°(0.11), 35.0°(1.0), 38.2°(0.52), 39.7°(0.33), 45.3°(0.13), 46.6°(0.09), 47.7°(0.16), 55.2°(0.18), 60.7°(0.29), 63.7°(0.16), 67.9°(0.09), 73.1°(0.14), 75.9°(0.13), 80.4°(0.09).
Generate atomic structure... | JVASP-150362 | 6.93 6.93 3.82
90 90 120
Lu -0.000 0.406 0.500
Lu 0.594 0.594 0.500
Lu 0.406 -0.000 0.500
Mn -0.000 0.779 0.000
Mn 0.221 0.221 0.000
Mn 0.779 -0.000 0.000
Ga 0.667 0.333 0.000
Ga 0.333 0.667 0.000
Si -0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: FeGeRu2.
The XRD pattern shows main peaks at: 29.8°(0.06), 42.6°(1.0), 61.9°(0.16), 78.0°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41385 | 4.24 4.24 4.24
60 60 60
Fe 0.250 0.250 0.250
Ge 0.750 0.750 0.750
Ru 0.500 0.500 0.500
Ru 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Mn4CoNi3Ge4.
The XRD pattern shows main peaks at: 27.3°(0.09), 29.3°(0.09), 30.0°(0.09), 38.3°(0.44), 39.0°(0.36), 41.0°(1.0), 45.6°(0.5), 47.6°(0.13), 48.2°(0.34), 49.6°(0.48), 51.4°(0.08), 52.7°(0.17), 54.1°(0.13), 55.4°(0.06), 66.3°(0.08), 71.2°(0.08), 75.5°(0.12), 76.3°(0.06), 76.7°(0.07), ... | JVASP-140020 | 3.67 5.95 7.11
89 90 90
Mn 0.000 0.536 0.683
Mn 0.000 0.036 0.821
Mn 0.500 0.466 0.317
Mn 0.500 0.963 0.180
Co 0.000 0.646 0.060
Ni 0.000 0.142 0.440
Ni 0.500 0.354 0.939
Ni 0.500 0.855 0.560
Ge 0.000 0.255 0.125
Ge 0.000 0.749 0.373
Ge 0.500 0.748 0.877
Ge 0.500 0.250 0.624 |
Below is a description of a material. | The chemical formula is: NaNbO3.
The XRD pattern shows main peaks at: 22.2°(0.96), 31.6°(1.0), 45.3°(0.44), 51.1°(0.34), 56.3°(0.38), 66.1°(0.27), 70.6°(0.15), 75.1°(0.17), 83.8°(0.09), 88.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-135506 | 4.00 4.00 4.00
90 90 90
Na 0.000 0.000 0.000
Nb 0.500 0.500 0.500
O 0.000 0.500 0.500
O 0.500 0.000 0.500
O 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Cr4OF11.
The XRD pattern shows main peaks at: 25.0°(1.0), 25.3°(0.54), 34.5°(0.32), 37.1°(0.06), 42.3°(0.28), 42.8°(0.14), 45.2°(0.12), 51.2°(0.16), 52.0°(0.06), 56.1°(0.31), 56.6°(0.15), 59.8°(0.11), 65.0°(0.06), 66.6°(0.08), 67.2°(0.07).
Generate atomic structure description with lattice leng... | JVASP-147688 | 4.84 5.26 8.44
74 90 62
Cr 0.780 0.483 0.257
Cr 0.475 0.017 0.489
Cr 0.244 0.504 0.749
Cr 0.004 0.997 0.002
O 0.195 0.250 0.306
F 0.797 0.756 0.691
F 0.807 0.748 0.057
F 0.765 0.751 0.376
F 0.739 0.248 0.128
F 0.695 0.250 0.804
F 0.693 0.250 0.448
F 0.301 0.751 0.552
F 0.316 0.744 0.195
F 0.268 0.750 0.874
F 0.226 0.25... |
Below is a description of a material. | The chemical formula is: Li3Pd.
The XRD pattern shows main peaks at: 25.2°(1.0), 29.2°(0.43), 41.8°(0.5), 49.5°(0.35), 51.8°(0.14), 60.7°(0.06), 66.7°(0.14), 68.7°(0.11), 76.3°(0.13), 81.9°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38539 | 4.33 4.33 4.33
120 120 89
Li 0.750 0.250 0.500
Li 0.250 0.750 0.500
Li 0.500 0.500 -0.000
Pd 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: MnZnCr4S8.
The XRD pattern shows main peaks at: 15.3°(0.11), 25.0°(0.37), 29.5°(1.0), 35.7°(0.52), 46.9°(0.46), 51.4°(0.99), 75.6°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-172646 | 7.11 7.11 7.11
90 60 120
Mn 0.750 0.375 0.375
Zn 0.250 0.625 0.625
Cr 0.500 0.501 1.000
Cr 0.500 1.000 1.000
Cr 1.000 1.000 0.501
Cr 1.000 1.000 1.000
S 0.021 0.781 0.240
S 0.021 0.240 0.240
S 0.479 0.240 0.781
S 0.479 0.240 0.240
S 0.980 0.220 0.760
S 0.980 0.760 0.760
S 0.520 0.760 0.220
S 0.520 0.760 0.760 |
Below is a description of a material. | The chemical formula is: SmCuSe2.
The XRD pattern shows main peaks at: 21.0°(0.22), 22.7°(0.56), 29.7°(0.65), 30.9°(1.0), 32.2°(0.56), 33.4°(0.14), 34.9°(0.81), 36.4°(0.49), 37.5°(0.11), 38.5°(0.19), 38.8°(0.34), 39.2°(0.26), 39.9°(0.38), 40.4°(0.17), 41.4°(0.12), 46.1°(0.45), 47.6°(0.3), 51.0°(0.29), 55.8°(0.11), 66.1... | JVASP-10874 | 6.67 7.43 7.16
90 96 90
Sm 0.306 0.544 0.701
Sm 0.694 0.044 0.799
Sm 0.694 0.456 0.299
Sm 0.306 0.956 0.201
Cu 0.930 0.840 0.455
Cu 0.070 0.160 0.545
Cu 0.930 0.660 0.955
Cu 0.070 0.340 0.045
Se 0.577 0.724 0.999
Se 0.577 0.776 0.499
Se 0.423 0.224 0.501
Se 0.423 0.276 0.001
Se 0.101 0.611 0.283
Se 0.899 0.111 0.217
Se... |
Below is a description of a material. | The chemical formula is: MgGa.
The XRD pattern shows main peaks at: 27.3°(0.46), 31.7°(1.0), 45.4°(0.77), 53.8°(0.22), 56.4°(0.27), 66.1°(0.12), 73.0°(0.08), 75.2°(0.32), 83.9°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90593 | 5.65 5.65 5.65
90 90 90
Mg 0.500 0.000 0.000
Mg 0.500 0.500 0.500
Mg 0.000 0.000 0.500
Mg 0.000 0.500 0.000
Ga 0.500 0.000 0.500
Ga 0.500 0.500 0.000
Ga 0.000 0.000 0.000
Ga 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: BaAlBO3F2.
The XRD pattern shows main peaks at: 18.9°(0.12), 20.8°(0.42), 28.3°(1.0), 36.5°(0.51), 38.2°(0.2), 41.4°(0.48), 42.4°(0.09), 44.0°(0.17), 46.8°(0.24), 53.9°(0.24), 57.2°(0.08), 58.4°(0.09), 60.8°(0.23), 65.7°(0.12), 70.9°(0.11), 78.7°(0.12), 84.5°(0.11).
Generate atomic structure de... | JVASP-24860 | 4.92 4.92 9.41
90 90 120
Ba 0.000 0.000 0.750
Ba 0.000 0.000 0.250
Al 0.667 0.333 0.000
Al 0.333 0.667 0.500
B 0.333 0.667 0.000
B 0.667 0.333 0.500
O 0.944 0.327 0.500
O 0.056 0.383 0.000
O 0.383 0.056 0.500
O 0.327 0.944 0.000
O 0.617 0.673 0.000
O 0.673 0.617 0.500
F 0.667 0.333 0.802
F 0.333 0.667 0.698
F 0.333 0.6... |
Below is a description of a material. | The chemical formula is: KTlCo4Se4.
The XRD pattern shows main peaks at: 6.6°(0.48), 13.3°(0.08), 20.0°(0.06), 23.0°(0.08), 26.7°(0.18), 30.7°(1.0), 32.8°(0.14), 33.5°(0.07), 35.6°(0.36), 41.2°(0.09), 42.9°(0.09), 47.1°(0.33), 47.7°(0.06), 55.0°(0.07), 57.3°(0.32), 68.8°(0.1), 77.2°(0.07), 79.9°(0.06).
Generate atomic ... | JVASP-101179 | 3.86 3.86 13.31
90 90 90
K 0.500 0.500 0.500
Tl 0.000 0.000 0.000
Co 0.000 0.500 0.253
Co 0.500 0.000 0.747
Co 0.500 0.000 0.253
Co 0.000 0.500 0.747
Se 0.500 0.500 0.152
Se 0.000 0.000 0.646
Se 0.000 0.000 0.354
Se 0.500 0.500 0.848 |
Below is a description of a material. | The chemical formula is: La2AsI2.
The XRD pattern shows main peaks at: 8.1°(0.14), 23.4°(0.13), 28.6°(1.0), 32.7°(0.06), 40.6°(0.34), 41.0°(0.32), 50.8°(0.2), 53.5°(0.08), 59.1°(0.11), 67.2°(0.17), 74.5°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-102308 | 4.40 4.40 10.94
90 90 120
La 0.333 0.667 0.152
La 0.667 0.333 0.848
As 0.000 0.000 0.000
I 0.333 0.667 0.656
I 0.667 0.333 0.344 |
Below is a description of a material. | The chemical formula is: Nd2InHg.
The XRD pattern shows main peaks at: 32.9°(1.0), 47.2°(0.18), 58.8°(0.34), 69.0°(0.12), 78.6°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-100612 | 5.44 5.44 5.44
60 59 60
Nd 0.250 0.250 0.250
Nd 0.750 0.750 0.750
In 0.000 0.000 0.000
Hg 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ti2AsC.
The XRD pattern shows main peaks at: 14.7°(0.07), 32.3°(0.24), 35.6°(0.06), 39.5°(1.0), 50.1°(0.07), 57.6°(0.23), 72.0°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-193113 | 3.20 3.20 12.07
90 90 120
As 0.333 0.667 0.750
As 0.667 0.333 0.250
C -0.000 -0.000 0.500
C -0.000 -0.000 -0.000
Ti 0.667 0.333 0.594
Ti 0.333 0.667 0.094
Ti 0.333 0.667 0.406
Ti 0.667 0.333 0.906 |
Below is a description of a material. | The chemical formula is: Na2LiYBr6.
The XRD pattern shows main peaks at: 14.2°(0.11), 16.5°(0.62), 28.7°(0.96), 33.3°(1.0), 37.3°(0.28), 47.8°(0.7), 56.7°(0.4), 59.5°(0.23), 69.9°(0.11), 79.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-105674 | 7.61 7.61 7.61
60 60 60
Na 0.750 0.750 0.750
Na 0.250 0.250 0.250
Li 0.500 0.500 0.500
Y 0.000 0.000 0.000
Br 0.745 0.255 0.255
Br 0.255 0.255 0.745
Br 0.255 0.745 0.745
Br 0.255 0.745 0.255
Br 0.745 0.255 0.745
Br 0.745 0.745 0.255 |
Below is a description of a material. | The chemical formula is: K2TiCuF6.
The XRD pattern shows main peaks at: 21.3°(0.27), 30.3°(1.0), 37.3°(0.09), 43.4°(0.66), 48.8°(0.05), 53.8°(0.34), 63.0°(0.35), 79.6°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-106224 | 5.90 5.90 5.90
60 60 60
K 0.750 0.750 0.750
K 0.250 0.250 0.250
Ti 0.000 0.000 0.000
Cu 0.500 0.500 0.500
F 0.762 0.238 0.238
F 0.238 0.238 0.762
F 0.238 0.762 0.762
F 0.238 0.762 0.238
F 0.762 0.238 0.762
F 0.762 0.762 0.238 |
Below is a description of a material. | The chemical formula is: LiLuPd2.
The XRD pattern shows main peaks at: 23.7°(0.48), 39.2°(1.0), 46.3°(0.24), 56.6°(0.18), 62.2°(0.1), 71.0°(0.35), 76.0°(0.08), 84.2°(0.11), 89.0°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38774 | 4.60 4.60 4.60
60 59 60
Li 0.250 0.250 0.250
Lu 0.750 0.750 0.750
Pd 0.000 0.000 1.000
Pd 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: LiScPd2.
The XRD pattern shows main peaks at: 24.3°(0.06), 28.2°(0.53), 40.3°(1.0), 49.9°(0.14), 58.3°(0.16), 66.0°(0.17), 73.2°(0.34), 87.0°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41379 | 4.48 4.48 4.48
60 60 60
Li 0.250 0.250 0.250
Sc 0.750 0.750 0.750
Pd 0.000 0.000 0.000
Pd 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: BeGeMo2.
The XRD pattern shows main peaks at: 16.0°(0.27), 27.9°(0.11), 32.3°(0.37), 39.9°(0.63), 43.2°(1.0), 57.7°(0.22), 65.3°(0.07), 67.7°(0.13), 74.7°(0.37), 81.6°(0.14), 86.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-74060 | 3.20 3.20 5.53
90 90 90
Be 0.000 0.000 0.493
Ge 0.500 0.500 0.732
Mo 0.000 0.000 0.012
Mo 0.500 0.500 0.263 |
Below is a description of a material. | The chemical formula is: Cr2RuIr.
The XRD pattern shows main peaks at: 23.6°(0.1), 24.4°(0.21), 33.6°(0.19), 34.2°(0.08), 41.9°(1.0), 48.2°(0.33), 49.9°(0.14), 54.7°(0.1), 61.5°(0.07), 70.6°(0.1), 71.9°(0.18), 85.6°(0.25), 88.2°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-188323 | 3.65 3.78 3.78
90 90 90
Ru 0.500 0.000 0.500
Ir 0.500 0.500 0.000
Cr 0.000 -0.000 0.000
Cr 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ho2TeO2.
The XRD pattern shows main peaks at: 29.3°(1.0), 36.6°(0.48), 37.6°(0.17), 46.8°(0.37), 56.2°(0.18), 58.3°(0.13), 60.9°(0.11), 61.5°(0.23), 76.1°(0.14), 86.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-46049 | 3.88 3.88 7.18
89 90 120
Ho 0.333 0.667 0.305
Ho 0.667 0.333 0.695
Te 0.000 0.000 -0.000
O 0.333 0.667 0.620
O 0.667 0.333 0.380 |
Below is a description of a material. | The chemical formula is: BaMn2P2.
The XRD pattern shows main peaks at: 24.3°(0.44), 27.8°(0.32), 31.4°(1.0), 33.2°(0.08), 36.1°(0.93), 42.4°(0.19), 47.7°(0.36), 54.7°(0.47), 56.1°(0.18), 57.3°(0.07), 58.2°(0.33), 69.7°(0.12), 77.7°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-7922 | 3.82 3.82 6.97
105 105 90
Ba 0.000 0.000 0.000
Mn 0.250 0.750 0.500
Mn 0.750 0.250 0.500
P 0.653 0.653 0.306
P 0.347 0.347 0.694 |
Below is a description of a material. | The chemical formula is: Mo3PO2.
The XRD pattern shows main peaks at: 11.9°(0.05), 32.8°(0.82), 36.3°(0.2), 39.2°(1.0), 48.1°(0.14), 54.2°(0.44), 58.9°(0.21), 64.8°(0.12), 67.0°(0.19), 68.9°(0.18), 71.2°(0.1), 76.1°(0.06), 84.2°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-183308 | 3.39 3.39 7.42
90 90 120
Mo 0.667 0.333 0.697
Mo 0.333 0.667 0.303
Mo -0.000 -0.000 -0.000
P -0.000 -0.000 0.500
O 0.667 0.333 0.103
O 0.333 0.667 0.897 |
Below is a description of a material. | The chemical formula is: Na5Zr2F13.
The XRD pattern shows main peaks at: 15.3°(0.15), 17.8°(0.9), 19.7°(0.34), 20.2°(0.18), 21.2°(0.36), 24.6°(0.12), 27.0°(0.14), 28.5°(0.78), 29.2°(1.0), 31.3°(0.09), 45.4°(0.1), 45.8°(0.19), 47.7°(0.64), 49.6°(0.21), 50.3°(0.1), 55.4°(0.11), 55.8°(0.15), 57.3°(0.1), 58.4°(0.09), 67.8°... | JVASP-26645 | 5.53 6.44 8.47
96 90 115
Na 0.337 0.673 0.072
Na 0.778 0.556 0.345
Na 0.500 0.000 0.500
Na 0.222 0.444 0.655
Na 0.663 0.327 0.928
Zr 0.927 0.853 0.755
Zr 0.073 0.147 0.245
F 0.177 0.875 0.251
F 0.907 0.268 0.431
F 0.361 0.268 0.431
F 0.639 0.732 0.569
F 0.057 0.636 0.857
F 0.943 0.364 0.143
F 0.302 0.125 0.749
F 0.093 ... |
Below is a description of a material. | The chemical formula is: LaMgZn2.
The XRD pattern shows main peaks at: 21.7°(0.32), 35.8°(1.0), 42.3°(0.17), 51.6°(0.18), 56.6°(0.07), 64.4°(0.36), 68.8°(0.05), 75.9°(0.1), 80.1°(0.06), 86.9°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41946 | 5.01 5.01 5.01
60 60 60
La 0.250 0.250 0.250
Mg 0.750 0.750 0.750
Zn 0.000 0.000 0.000
Zn 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Mn2PO5.
The XRD pattern shows main peaks at: 17.7°(0.32), 26.5°(0.19), 27.4°(1.0), 27.9°(0.14), 29.5°(0.13), 32.5°(0.08), 35.8°(0.21), 36.2°(0.18), 38.3°(0.14), 42.0°(0.18), 44.0°(0.14), 44.8°(0.11), 48.4°(0.09), 54.6°(0.19), 54.9°(0.13), 56.5°(0.26), 57.7°(0.17), 68.1°(0.16).
Generate atomic s... | JVASP-143931 | 5.52 7.28 5.52
66 94 113
Mn 0.500 0.000 0.500
Mn -0.000 0.000 0.500
Mn 0.500 0.500 0.000
Mn 0.500 0.500 0.500
P 0.125 0.750 0.125
P 0.875 0.250 0.875
O 0.375 0.250 0.375
O 0.625 0.750 0.625
O 0.811 0.111 0.180
O 0.291 0.611 0.200
O 0.820 0.611 0.189
O 0.201 0.889 0.291
O 0.799 0.111 0.709
O 0.709 0.389 0.799
O 0.180 0.... |
Below is a description of a material. | The chemical formula is: TbSi2Ir2.
The XRD pattern shows main peaks at: 17.8°(0.22), 23.5°(0.12), 30.8°(0.06), 34.7°(0.14), 35.8°(1.0), 44.2°(0.34), 48.1°(0.15), 58.3°(0.18), 64.6°(0.18), 75.8°(0.27).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15635 | 4.10 4.10 5.77
110 110 90
Tb 0.000 0.000 0.000
Si 0.621 0.621 0.243
Si 0.379 0.379 0.757
Ir 0.750 0.250 0.500
Ir 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: Ar3Se.
The XRD pattern shows main peaks at: 16.8°(0.12), 23.9°(0.11), 29.4°(1.0), 34.0°(0.51), 38.2°(0.07), 42.0°(0.06), 48.9°(0.34), 58.1°(0.36), 60.9°(0.11), 79.2°(0.14), 81.7°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-125067 | 5.27 5.27 5.27
90 90 90
Ar 0.000 0.500 0.500
Ar 0.500 0.000 0.500
Ar 0.500 0.500 0.000
Se 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Te2Mo3WSe6.
The XRD pattern shows main peaks at: 3.3°(1.0), 6.6°(0.21), 9.9°(0.09), 13.2°(0.65), 30.5°(0.48), 33.3°(0.14), 54.1°(0.38), 63.4°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28767 | 3.39 3.39 26.88
89 90 120
Te 0.333 0.667 0.821
Te 0.334 0.668 0.680
Mo 0.332 0.664 0.008
Mo 0.335 0.671 0.493
Mo 0.666 0.332 0.251
W 0.667 0.334 0.751
Se 0.332 0.665 0.312
Se 0.665 0.330 0.947
Se 0.669 0.337 0.432
Se 0.665 0.330 0.070
Se 0.669 0.337 0.555
Se 0.333 0.665 0.189 |
Below is a description of a material. | The chemical formula is: Be2FePb.
The XRD pattern shows main peaks at: 23.1°(0.87), 26.8°(0.8), 34.4°(0.66), 41.9°(1.0), 43.0°(0.27), 47.3°(0.18), 49.5°(0.31), 55.3°(0.36), 57.2°(0.24), 59.8°(0.29), 65.8°(0.08), 67.6°(0.15), 70.9°(0.21), 72.6°(0.1), 77.4°(0.14), 79.0°(0.05), 82.9°(0.12), 84.2°(0.13), 86.6°(0.08), 87.5°... | JVASP-73033 | 4.64 4.64 4.64
133 133 68
Be 0.000 0.000 0.000
Be 0.500 0.500 0.000
Fe 0.250 0.750 0.500
Pb 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: Nd2AlNi2.
The XRD pattern shows main peaks at: 19.0°(0.13), 26.6°(0.76), 32.3°(0.12), 33.8°(1.0), 35.0°(0.36), 37.7°(0.53), 38.6°(0.52), 40.3°(0.44), 41.6°(0.12), 42.9°(0.34), 54.3°(0.14), 55.5°(0.12), 56.5°(0.17), 58.6°(0.15), 59.1°(0.27), 67.5°(0.33), 72.7°(0.15), 76.0°(0.1), 80.2°(0.11), 83.... | JVASP-92651 | 4.22 5.56 5.56
59 67 67
Nd 0.202 0.298 0.298
Nd 0.798 0.702 0.702
Al 0.000 0.000 0.000
Ni 0.500 0.264 0.736
Ni 0.500 0.736 0.264 |
Below is a description of a material. | The chemical formula is: VBr5.
The XRD pattern shows main peaks at: 10.9°(1.0), 14.7°(0.31), 18.3°(0.08), 21.4°(0.08), 21.9°(0.06), 28.7°(0.31), 29.7°(0.12), 31.7°(0.12), 33.0°(0.14), 34.6°(0.21), 36.4°(0.07), 44.6°(0.07), 45.0°(0.11), 52.1°(0.09), 54.5°(0.06), 55.9°(0.07), 63.5°(0.07).
Generate atomic structure descri... | JVASP-185438 | 6.02 8.13 8.13
90 90 90
V 0.827 -0.000 0.500
Br 0.728 -0.000 0.216
Br 0.728 0.716 0.500
Br 0.728 0.284 0.500
Br 0.204 -0.000 0.500
Br 0.728 -0.000 0.784 |
Below is a description of a material. | The chemical formula is: Ca2SiO4.
The XRD pattern shows main peaks at: 25.5°(0.11), 30.2°(0.48), 31.8°(1.0), 32.5°(0.58), 34.2°(0.55), 35.9°(0.07), 38.6°(0.07), 40.6°(0.08), 41.4°(0.1), 46.0°(0.26), 46.3°(0.41), 52.3°(0.09), 54.3°(0.19), 55.1°(0.12), 55.6°(0.12), 58.5°(0.11), 59.8°(0.13), 60.2°(0.17), 66.5°(0.15).
Gene... | JVASP-143209 | 5.65 5.65 7.01
86 86 55
Ca 0.631 0.687 0.303
Ca 0.313 0.369 0.697
Ca 0.978 0.022 0.500
Ca 0.019 0.981 0.000
Si 0.662 0.683 0.787
Si 0.317 0.338 0.213
O 0.419 0.761 0.630
O 0.922 0.339 0.751
O 0.780 0.891 0.732
O 0.661 0.078 0.249
O 0.239 0.581 0.370
O 0.109 0.220 0.268
O 0.520 0.756 0.001
O 0.244 0.480 0.999 |
Below is a description of a material. | The chemical formula is: Mg2GeRu.
The XRD pattern shows main peaks at: 20.1°(0.91), 26.0°(0.64), 31.5°(0.12), 39.1°(0.85), 41.0°(0.16), 42.1°(1.0), 47.1°(0.63), 50.2°(0.11), 58.8°(0.25), 60.2°(0.32), 75.0°(0.21), 77.0°(0.16), 80.6°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-187888 | 4.29 4.29 8.81
90 90 120
Ru 0.333 0.667 0.250
Ru 0.667 0.333 0.750
Ge 0.000 -0.000 0.250
Ge 0.000 0.000 0.750
Mg 0.667 0.333 0.420
Mg 0.333 0.667 0.920
Mg 0.333 0.667 0.580
Mg 0.667 0.333 0.080 |
Below is a description of a material. | The chemical formula is: BaInMo2.
The XRD pattern shows main peaks at: 35.9°(1.0), 37.4°(0.42), 49.5°(0.1), 53.9°(0.15), 63.6°(0.18), 66.5°(0.29), 76.1°(0.1), 83.7°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-68941 | 4.81 4.81 3.68
90 90 90
Ba 0.500 0.500 0.500
In 0.000 0.000 0.500
Mo 0.500 0.000 0.000
Mo 0.000 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Ta2BeGe.
The XRD pattern shows main peaks at: 12.3°(0.35), 24.8°(0.1), 33.2°(0.84), 37.5°(0.29), 39.8°(1.0), 43.9°(0.49), 45.8°(0.06), 51.1°(0.06), 59.1°(0.32), 60.5°(0.11), 63.9°(0.16), 69.4°(0.06), 73.4°(0.17), 73.9°(0.18), 76.5°(0.15), 78.0°(0.27).
Generate atomic structure description with ... | JVASP-68276 | 2.91 2.91 7.19
90 90 90
Ta 0.000 0.000 0.972
Ta 0.500 0.500 0.302
Be 0.000 0.000 0.520
Ge 0.500 0.500 0.705 |
Below is a description of a material. | The chemical formula is: DyBiRh.
The XRD pattern shows main peaks at: 32.4°(1.0), 35.2°(0.6), 35.8°(0.46), 40.8°(0.36), 42.6°(0.23), 45.6°(0.21), 49.5°(0.09), 54.9°(0.09), 59.3°(0.22), 62.8°(0.21), 65.6°(0.3), 76.0°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18577 | 7.67 7.67 3.98
90 90 120
Dy 0.601 0.601 0.000
Dy 0.399 -0.000 0.000
Dy -0.000 0.399 0.000
Bi 0.267 0.267 0.500
Bi 0.733 0.000 0.500
Bi 0.000 0.733 0.500
Rh 0.667 0.333 0.500
Rh 0.000 0.000 0.000
Rh 0.333 0.667 0.500 |
Below is a description of a material. | The chemical formula is: LiBeTe.
The XRD pattern shows main peaks at: 12.1°(1.0), 24.3°(0.21), 27.2°(0.42), 29.8°(0.51), 36.7°(0.36), 38.8°(0.17), 40.8°(0.22), 46.3°(0.35), 54.5°(0.12), 56.0°(0.05), 57.6°(0.15), 61.9°(0.06), 63.4°(0.07), 64.8°(0.16), 68.9°(0.15), 75.5°(0.08), 84.5°(0.07).
Generate atomic structure desc... | JVASP-117691 | 3.28 3.28 7.34
90 90 90
Li 0.000 0.000 0.646
Be 0.000 0.000 0.325
Te 0.000 0.000 0.005 |
Below is a description of a material. | The chemical formula is: MgTe2.
The XRD pattern shows main peaks at: 22.2°(0.82), 24.3°(0.9), 28.0°(0.84), 28.3°(0.88), 28.5°(1.0), 36.5°(0.47), 37.8°(0.64), 40.6°(0.72), 43.4°(0.3), 47.2°(0.13), 48.4°(0.15), 48.8°(0.14), 49.7°(0.16), 52.8°(0.38), 57.2°(0.18), 57.5°(0.16), 58.3°(0.19), 58.7°(0.17), 59.1°(0.28), 66.7°(0... | JVASP-139460 | 4.17 3.13 7.61
90 74 90
Mg 0.467 0.000 0.133
Te 0.100 0.000 -0.140
Te -0.167 0.000 0.407 |
Below is a description of a material. | The chemical formula is: Li4TiTe3O12.
The XRD pattern shows main peaks at: 19.9°(0.48), 20.5°(1.0), 31.4°(0.39), 32.8°(0.33), 35.0°(0.19), 36.1°(0.06), 39.0°(0.06), 39.5°(0.12), 40.4°(0.09), 41.8°(0.13), 48.9°(0.11), 50.2°(0.14), 52.1°(0.12), 52.9°(0.08), 55.1°(0.09), 55.6°(0.06), 59.3°(0.08), 61.2°(0.06), 62.4°(0.1), ... | JVASP-42654 | 4.99 8.85 5.18
90 94 90
Li 0.000 0.308 0.000
Li 0.500 0.132 0.000
Li 0.000 0.695 0.500
Li 0.500 0.838 0.500
Ti 0.000 0.894 0.000
Te 0.500 0.599 0.000
Te 0.000 0.079 0.500
Te 0.500 0.396 0.500
O 0.784 0.056 0.797
O 0.293 0.577 0.665
O 0.200 0.911 0.686
O 0.215 0.226 0.696
O 0.785 0.226 0.304
O 0.280 0.440 0.146
O 0.707 ... |
Below is a description of a material. | The chemical formula is: ZnSn7.
The XRD pattern shows main peaks at: 23.7°(1.0), 39.1°(0.9), 46.2°(0.56), 56.5°(0.15), 62.1°(0.23), 70.9°(0.29), 75.9°(0.17), 84.0°(0.1), 88.9°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-130287 | 6.52 6.52 6.52
90 90 90
Zn 0.000 0.000 0.500
Sn 0.238 0.238 0.738
Sn 0.000 0.500 0.000
Sn 0.238 0.762 0.262
Sn 0.500 0.000 0.000
Sn 0.762 0.238 0.262
Sn 0.500 0.500 0.500
Sn 0.762 0.762 0.738 |
Below is a description of a material. | The chemical formula is: BeAlH5.
The XRD pattern shows main peaks at: 14.2°(1.0), 19.0°(0.09), 28.2°(0.48), 28.6°(0.24), 31.2°(0.4), 32.1°(0.36), 38.6°(0.06), 39.8°(0.17), 40.6°(0.1), 41.3°(0.13), 42.0°(0.1), 43.5°(0.09), 44.4°(0.15), 51.7°(0.1), 53.5°(0.08), 58.2°(0.08), 69.8°(0.05), 75.1°(0.07).
Generate atomic struc... | JVASP-12562 | 4.67 4.32 6.25
90 92 90
Be -0.003 0.230 0.381
Be 0.003 0.730 0.619
Al 0.244 0.990 0.001
Al 0.756 0.490 -0.001
H 0.125 0.466 0.517
H 0.875 -0.034 0.483
H 0.748 0.339 0.256
H 0.252 0.839 0.744
H 0.238 0.144 0.257
H 0.762 0.644 0.743
H 0.057 0.682 0.089
H 0.943 0.182 0.911
H 0.553 0.797 0.081
H 0.447 0.297 0.919 |
Below is a description of a material. | The chemical formula is: Y2ZnCu.
The XRD pattern shows main peaks at: 36.2°(1.0), 52.2°(0.17), 65.2°(0.33), 76.9°(0.11), 88.1°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109088 | 4.96 4.96 4.96
60 60 60
Y 0.750 0.750 0.750
Y 0.250 0.250 0.250
Zn 0.000 0.000 0.000
Cu 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ti13Sb3.
The XRD pattern shows main peaks at: 8.5°(0.08), 25.5°(0.25), 26.1°(0.14), 30.8°(0.07), 34.6°(0.13), 35.1°(0.19), 36.6°(0.29), 38.0°(0.67), 39.6°(1.0), 40.1°(0.89), 41.4°(0.61), 50.0°(0.08), 52.7°(0.11), 53.7°(0.17), 65.2°(0.09), 69.7°(0.18), 70.9°(0.11), 77.4°(0.08), 78.0°(0.11), 80.8... | JVASP-176390 | 4.74 5.73 10.38
92 90 90
Ti 0.750 0.026 0.176
Ti 0.750 0.490 0.678
Ti 0.750 0.773 0.410
Ti 0.750 0.246 0.933
Ti 0.750 0.309 0.427
Ti 0.750 0.759 0.937
Ti 0.250 0.508 0.317
Ti 0.250 0.983 0.824
Ti 0.250 0.755 0.079
Ti 0.250 0.223 0.583
Ti 0.250 0.241 0.073
Ti 0.250 0.694 0.566
Ti 0.750 0.507 0.165
Sb 0.750 -0.014 0.666
... |
Below is a description of a material. | The chemical formula is: Zr5GeSb3.
The XRD pattern shows main peaks at: 30.4°(0.13), 35.0°(0.84), 35.8°(0.79), 36.9°(1.0), 46.1°(0.27), 52.3°(0.22), 57.0°(0.2), 63.1°(0.09), 70.2°(0.08), 74.7°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-139996 | 8.69 8.69 5.89
90 90 120
Zr 0.667 0.333 0.000
Zr 0.000 0.735 0.250
Zr 0.265 0.265 0.250
Zr -0.000 0.265 0.750
Zr 0.265 -0.000 0.750
Zr 0.735 0.000 0.250
Zr 0.667 0.333 0.500
Zr 0.333 0.667 0.500
Zr 0.333 0.667 0.000
Zr 0.735 0.735 0.750
Ge 0.000 0.000 0.000
Ge 0.000 0.000 0.500
Sb 0.393 0.000 0.250
Sb 0.393 0.393 0.750... |
Below is a description of a material. | The chemical formula is: TiVSe2.
The XRD pattern shows main peaks at: 13.5°(0.17), 27.3°(0.36), 30.0°(0.42), 38.1°(1.0), 38.5°(0.71), 47.5°(0.32), 50.0°(0.53), 55.0°(0.33), 62.4°(0.13), 63.3°(0.07), 63.9°(0.11), 69.1°(0.22), 77.5°(0.28), 78.5°(0.06), 81.5°(0.1), 84.7°(0.12), 87.9°(0.06), 88.7°(0.06).
Generate atomic st... | JVASP-185326 | 3.34 3.34 6.54
90 90 90
Ti 0.500 0.500 0.628
V -0.000 -0.000 0.869
Se 0.000 0.000 0.466
Se 0.500 0.500 0.031 |
Below is a description of a material. | The chemical formula is: Te4MoW3Se2S2.
The XRD pattern shows main peaks at: 2.2°(1.0), 11.1°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28994 | 3.41 3.41 39.90
89 90 120
Te 0.333 0.667 0.328
Te 0.667 0.333 0.424
Te 0.667 0.333 0.518
Te 0.333 0.667 0.234
Mo 0.333 0.667 0.094
W 0.333 0.667 0.471
W 0.667 0.333 0.281
W 0.667 0.333 0.658
Se 0.667 0.333 0.053
Se 0.667 0.333 0.135
S 0.333 0.667 0.695
S 0.333 0.667 0.620 |
Below is a description of a material. | The chemical formula is: LiSiNiRh.
The XRD pattern shows main peaks at: 27.2°(0.14), 31.5°(0.6), 45.2°(1.0), 56.1°(0.14), 65.8°(0.15), 74.8°(0.18), 83.4°(0.29).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-192638 | 4.01 4.01 4.01
60 60 60
Ni 0.500 0.500 0.500
Si 0.250 0.250 0.250
Rh 0.000 -0.000 -0.000
Li 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: SnRh3.
The XRD pattern shows main peaks at: 39.4°(1.0), 45.0°(0.34), 47.5°(0.15), 65.6°(0.12), 67.5°(0.22), 79.3°(0.28), 82.9°(0.11), 84.9°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37349 | 4.77 4.77 4.77
130 130 73
Sn 0.000 0.000 0.000
Rh 0.750 0.250 0.500
Rh 0.250 0.750 0.500
Rh 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: TmBi5.
The XRD pattern shows main peaks at: 27.5°(1.0), 39.3°(0.48), 48.6°(0.24), 56.9°(0.14), 64.2°(0.21), 71.2°(0.18), 84.4°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-131630 | 4.59 4.59 11.16
90 90 120
Tm 0.000 0.000 0.250
Bi 0.667 0.333 0.094
Bi 0.667 0.333 0.580
Bi 0.333 0.667 0.406
Bi 0.333 0.667 0.920
Bi 0.000 0.000 0.750 |
Below is a description of a material. | The chemical formula is: TiCo3.
The XRD pattern shows main peaks at: 43.9°(1.0), 51.2°(0.5), 75.3°(0.28).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-8107 | 3.57 3.57 3.57
90 90 90
Ti 0.000 0.000 0.000
Co 0.500 0.500 0.000
Co 0.500 0.000 0.500
Co 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: MnBe2Nb.
The XRD pattern shows main peaks at: 23.6°(0.99), 25.1°(0.12), 34.7°(0.1), 35.9°(0.59), 43.4°(1.0), 48.3°(0.18), 51.6°(0.31), 57.5°(0.32), 61.6°(0.24), 73.3°(0.19), 76.0°(0.09), 80.9°(0.11), 86.7°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-69635 | 3.54 3.54 3.77
90 90 90
Mn 0.500 0.500 0.500
Be 0.500 0.000 0.000
Be 0.000 0.500 0.000
Nb 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: CuPbO.
The XRD pattern shows main peaks at: 18.3°(0.17), 30.2°(0.3), 35.5°(1.0), 37.1°(0.19), 48.5°(0.19), 53.6°(0.18), 57.1°(0.06), 65.9°(0.27), 66.9°(0.2), 75.1°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-180589 | 3.42 3.42 4.85
90 90 120
Cu 0.333 0.667 0.500
Pb -0.000 0.000 0.000
O 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: ScMn2Si2.
The XRD pattern shows main peaks at: 17.2°(0.24), 34.9°(0.13), 35.4°(0.27), 38.0°(1.0), 48.2°(0.43), 49.2°(0.27), 50.5°(0.14), 51.6°(0.05), 61.2°(0.1), 64.6°(0.13), 70.5°(0.12), 72.4°(0.1), 73.7°(0.05), 83.0°(0.18).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-158142 | 5.79 5.79 5.79
141 141 54
Sc 0.000 0.000 0.000
Mn 0.750 0.250 0.500
Mn 0.250 0.750 0.500
Si 0.385 0.385 -0.000
Si 0.615 0.615 -0.000 |
Below is a description of a material. | The chemical formula is: PrCdNi4.
The XRD pattern shows main peaks at: 21.5°(0.06), 35.5°(0.53), 41.8°(1.0), 43.8°(0.22), 63.7°(0.19), 68.0°(0.31), 75.0°(0.23), 85.8°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-93796 | 5.06 5.06 5.06
60 60 60
Pr 0.750 0.750 0.750
Cd 0.000 0.000 0.000
Ni 0.879 0.374 0.374
Ni 0.374 0.879 0.374
Ni 0.374 0.374 0.879
Ni 0.374 0.374 0.374 |
Below is a description of a material. | The chemical formula is: Mg2Sc.
The XRD pattern shows main peaks at: 10.8°(0.15), 20.4°(0.05), 27.8°(0.09), 31.9°(0.21), 32.7°(0.14), 34.9°(0.33), 36.5°(1.0), 37.2°(0.42), 48.0°(0.11), 48.6°(0.08), 56.4°(0.08), 57.9°(0.14), 63.7°(0.18), 68.1°(0.09), 69.4°(0.24).
Generate atomic structure description with lattice length... | JVASP-99427 | 8.38 8.38 5.14
90 90 157
Mg 0.109 0.891 0.250
Mg 0.776 0.224 0.250
Mg 0.891 0.109 0.750
Mg 0.224 0.776 0.750
Sc 0.443 0.557 0.250
Sc 0.557 0.443 0.750 |
Below is a description of a material. | The chemical formula is: CeMg2As2.
The XRD pattern shows main peaks at: 12.4°(0.29), 26.8°(1.0), 34.6°(0.69), 37.8°(0.07), 41.6°(0.51), 43.6°(0.07), 45.1°(0.25), 50.1°(0.16), 55.2°(0.19), 57.4°(0.12), 63.0°(0.09), 67.1°(0.15), 68.0°(0.12), 70.5°(0.08), 71.4°(0.18), 75.9°(0.08), 78.3°(0.1).
Generate atomic structure des... | JVASP-156309 | 4.34 4.34 7.14
89 90 119
Ce 0.000 0.000 0.000
Mg 0.333 0.667 0.363
Mg 0.667 0.333 0.637
As 0.667 0.333 0.253
As 0.333 0.667 0.747 |
Below is a description of a material. | The chemical formula is: Zr5S8.
The XRD pattern shows main peaks at: 14.6°(0.46), 16.8°(0.3), 23.9°(0.05), 28.1°(1.0), 34.0°(0.63), 44.7°(0.62), 48.9°(0.79), 71.7°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-144157 | 7.45 7.45 7.45
60 60 60
Zr 0.078 0.641 0.641
Zr 0.641 0.078 0.641
Zr 0.641 0.641 0.078
Zr 0.641 0.641 0.641
Zr 0.250 0.250 0.250
S 0.847 0.384 0.384
S 0.384 0.847 0.384
S 0.384 0.384 0.847
S 0.384 0.384 0.384
S 0.360 0.880 0.880
S 0.880 0.360 0.880
S 0.880 0.880 0.360
S 0.880 0.880 0.880 |
Below is a description of a material. | The chemical formula is: NaTa3N5.
The XRD pattern shows main peaks at: 17.3°(0.47), 23.7°(0.82), 25.2°(0.17), 29.3°(0.29), 31.1°(0.81), 34.4°(1.0), 35.2°(0.94), 39.2°(0.44), 43.9°(0.22), 45.0°(0.39), 47.1°(0.13), 49.5°(0.3), 53.1°(0.16), 55.7°(0.32), 56.6°(0.16), 61.1°(0.22), 64.7°(0.13), 68.3°(0.13), 70.8°(0.24), 88.5... | JVASP-163419 | 4.03 5.51 10.41
90 90 111
Na 0.494 0.989 0.750
Na 0.506 0.011 0.250
Ta 0.860 0.719 0.547
Ta 0.202 0.404 0.750
Ta 0.140 0.281 0.047
Ta 0.140 0.281 0.453
Ta 0.798 0.596 0.250
Ta 0.860 0.719 0.953
N 0.680 0.359 0.079
N 0.045 0.090 0.878
N 0.045 0.090 0.622
N 0.955 0.910 0.378
N 0.680 0.359 0.421
N 0.748 0.496 0.750
N 0.32... |
Below is a description of a material. | The chemical formula is: FeSe.
The XRD pattern shows main peaks at: 41.7°(1.0), 60.4°(0.17), 76.0°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-35726 | 4.34 4.34 3.07
90 90 90
Fe 0.000 0.500 0.500
Fe 0.500 0.000 0.500
Se 0.500 0.500 0.000
Se 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: YNi3.
The XRD pattern shows main peaks at: 40.6°(1.0), 47.2°(0.48), 69.0°(0.28), 83.2°(0.33), 87.8°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-126354 | 3.85 3.85 3.85
90 90 90
Y 0.000 0.000 0.000
Ni 0.000 0.500 0.500
Ni 0.500 0.000 0.500
Ni 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: MoPd3.
The XRD pattern shows main peaks at: 39.6°(1.0), 46.0°(0.48), 67.1°(0.3), 80.8°(0.36), 85.2°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-126491 | 3.94 3.94 3.94
90 90 90
Mo 0.500 0.000 0.000
Pd 0.500 0.500 0.500
Pd 0.000 0.000 0.500
Pd 0.000 0.500 0.000 |
Below is a description of a material. | The chemical formula is: RbEr.
The XRD pattern shows main peaks at: 12.3°(0.18), 24.7°(0.39), 28.2°(0.28), 30.9°(1.0), 37.8°(0.23), 47.5°(0.3), 49.9°(0.17), 50.7°(0.06), 56.5°(0.24), 59.0°(0.07), 59.9°(0.15), 71.4°(0.09), 72.0°(0.09), 73.9°(0.11), 81.6°(0.13).
Generate atomic structure description with lattice lengths,... | JVASP-126820 | 3.65 3.65 7.20
90 90 120
Rb 0.667 0.333 0.750
Er 0.333 0.667 0.250 |
Below is a description of a material. | The chemical formula is: LiMn4O8.
The XRD pattern shows main peaks at: 18.4°(1.0), 36.9°(0.31), 38.5°(0.06), 44.4°(0.48), 48.4°(0.08), 58.2°(0.13), 63.7°(0.11), 65.4°(0.13), 68.6°(0.11), 82.4°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-46194 | 5.71 5.85 5.84
58 60 90
Li 0.500 0.500 -0.000
Mn 0.500 0.500 0.500
Mn 0.500 0.000 0.000
Mn -0.000 0.500 0.500
Mn 0.000 0.000 0.000
O 0.732 0.762 0.030
O 0.762 0.731 0.476
O 0.734 0.266 0.532
O 0.238 0.762 0.030
O 0.762 0.238 0.970
O 0.266 0.734 0.468
O 0.238 0.269 0.524
O 0.268 0.238 0.970 |
Below is a description of a material. | The chemical formula is: CeYFe17.
The XRD pattern shows main peaks at: 30.7°(0.21), 37.6°(0.27), 38.5°(0.17), 43.7°(1.0), 44.2°(0.28), 44.7°(0.09), 49.2°(0.26), 80.1°(0.13), 81.0°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-169102 | 6.30 6.30 6.30
82 82 82
Ce 0.657 0.657 0.657
Y 0.341 0.341 0.341
Fe 0.840 0.341 0.341
Fe 0.341 0.341 0.840
Fe 0.341 0.840 0.341
Fe 0.157 0.659 0.659
Fe 0.659 0.659 0.157
Fe 0.659 0.157 0.659
Fe 0.294 0.706 0.001
Fe 0.706 0.001 0.294
Fe 0.001 0.294 0.706
Fe 0.294 0.001 0.706
Fe 0.001 0.706 0.294
Fe 0.706 0.294 0.001
Fe ... |
Below is a description of a material. | The chemical formula is: ScMo3O8.
The XRD pattern shows main peaks at: 17.8°(0.17), 18.3°(1.0), 25.6°(0.67), 36.0°(0.39), 37.1°(0.11), 40.6°(0.4), 52.7°(0.49), 64.6°(0.08), 65.0°(0.14), 69.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-12703 | 4.84 5.74 5.74
119 89 90
Sc 0.265 0.676 0.325
Mo 0.747 0.148 0.852
Mo 0.743 0.691 0.837
Mo 0.743 0.163 0.309
O 0.530 0.008 0.508
O 0.952 0.332 0.668
O -0.005 0.832 0.665
O 0.976 0.836 0.164
O 0.530 0.493 0.992
O 0.461 -0.013 0.014
O 0.522 0.500 0.500
O 0.995 0.336 0.168 |
Below is a description of a material. | The chemical formula is: Tb2Co3Si5.
The XRD pattern shows main peaks at: 18.7°(0.15), 24.0°(0.27), 24.4°(0.27), 25.2°(0.08), 31.3°(0.22), 32.3°(0.23), 35.8°(0.42), 36.7°(1.0), 37.0°(0.31), 38.1°(0.23), 45.6°(0.49), 53.0°(0.12), 54.0°(0.08), 58.7°(0.1), 59.3°(0.17), 61.0°(0.1), 65.2°(0.06), 67.6°(0.14), 78.8°(0.07).
Gen... | JVASP-172934 | 5.55 7.88 7.88
93 109 109
Tb 0.235 0.869 0.599
Tb 0.265 0.401 0.131
Tb 0.765 0.131 0.401
Tb 0.735 0.599 0.869
Co 0.875 0.536 0.260
Co 0.750 0.996 0.004
Co 0.375 0.260 0.536
Co 0.125 0.464 0.740
Co 0.625 0.740 0.464
Co 0.250 0.004 0.996
Si 0.250 0.768 0.232
Si 0.750 0.232 0.768
Si 0.250 0.510 0.490
Si 0.750 0.490 0.510
... |
Below is a description of a material. | The chemical formula is: LuSi2Rh2.
The XRD pattern shows main peaks at: 23.8°(0.28), 35.2°(0.26), 36.3°(1.0), 44.8°(0.32), 51.5°(0.11), 58.2°(0.14), 59.0°(0.14), 65.4°(0.16), 77.0°(0.26).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-92513 | 4.05 4.05 5.70
110 110 89
Lu 0.000 0.000 0.000
Si 0.620 0.620 0.241
Si 0.380 0.380 0.759
Rh 0.250 0.750 0.500
Rh 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: Nb2TcMo.
The XRD pattern shows main peaks at: 39.7°(1.0), 57.3°(0.18), 71.9°(0.33), 85.4°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-156964 | 4.55 4.55 4.55
60 60 60
Nb 0.000 0.000 0.000
Nb 0.500 0.500 0.500
Tc 0.750 0.750 0.750
Mo 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Er2CdCu2.
The XRD pattern shows main peaks at: 26.7°(0.2), 29.8°(0.1), 34.0°(0.14), 34.4°(0.51), 36.5°(1.0), 38.2°(0.42), 43.8°(0.05), 50.1°(0.15), 50.5°(0.14), 52.0°(0.06), 56.8°(0.17), 58.3°(0.17), 64.7°(0.16), 69.2°(0.11), 73.1°(0.1), 73.8°(0.09), 85.0°(0.09).
Generate atomic structure descr... | JVASP-110923 | 7.46 7.46 3.64
90 90 90
Er 0.673 0.173 0.500
Er 0.327 0.827 0.500
Er 0.173 0.327 0.500
Er 0.827 0.673 0.500
Cd 0.000 0.000 0.000
Cd 0.500 0.500 0.000
Cu 0.121 0.621 0.000
Cu 0.879 0.379 0.000
Cu 0.621 0.879 0.000
Cu 0.379 0.121 0.000 |
Below is a description of a material. | The chemical formula is: Li3MnCoO5.
The XRD pattern shows main peaks at: 14.6°(0.09), 16.9°(0.06), 18.8°(1.0), 37.2°(0.34), 38.8°(0.09), 45.0°(0.6), 49.1°(0.09), 59.4°(0.09), 65.0°(0.14), 65.9°(0.21), 83.3°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-118984 | 4.91 5.75 6.39
103 97 106
Li 0.197 0.897 0.406
Li 0.992 0.501 0.001
Li 0.410 0.305 0.788
Li 0.607 0.692 0.214
Li 0.798 0.109 0.593
Li 0.797 0.593 0.592
Mn -0.000 0.999 0.999
Mn 0.396 0.792 0.792
Co 0.201 0.402 0.403
Co 0.600 0.201 0.202
O 0.480 0.741 0.512
O 0.295 0.863 0.085
O 0.124 0.467 0.697
O 0.488 0.252 0.478
O 0... |
Below is a description of a material. | The chemical formula is: NdTe2BrO5.
The XRD pattern shows main peaks at: 9.4°(0.12), 30.0°(1.0), 32.9°(0.34), 38.3°(0.12), 44.1°(0.08), 47.3°(0.21), 51.4°(0.21), 57.0°(0.33), 62.4°(0.08), 69.1°(0.06), 77.1°(0.07), 78.7°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom type... | JVASP-25624 | 5.44 5.44 10.16
105 105 89
Nd 1.000 0.000 0.000
Nd 0.500 0.500 -0.000
Te 0.623 0.123 0.246
Te 0.145 0.645 0.290
Te 0.877 0.377 0.754
Te 0.355 0.855 0.710
Br 0.750 0.750 0.500
Br 0.250 0.250 0.500
O 0.174 0.674 0.815
O 0.641 0.674 0.815
O 0.980 0.480 0.961
O 0.326 0.826 0.185
O 0.859 0.826 0.185
O 0.641 0.141 0.815
O 0.... |
Below is a description of a material. | The chemical formula is: ThGeO4.
The XRD pattern shows main peaks at: 18.7°(0.28), 28.8°(1.0), 30.9°(0.16), 34.5°(0.2), 39.6°(0.08), 47.0°(0.28), 49.6°(0.11), 53.6°(0.16), 58.4°(0.27), 59.6°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-99256 | 5.19 5.19 6.86
112 112 90
Th 0.375 0.125 0.750
Th 0.625 0.875 0.250
Ge 0.875 0.625 0.750
Ge 0.125 0.375 0.250
O 0.946 0.290 0.591
O 0.301 0.446 0.091
O 0.790 0.145 0.091
O 0.645 0.801 0.591
O 0.355 0.199 0.409
O 0.210 0.855 0.909
O 0.699 0.554 0.909
O 0.054 0.710 0.409 |
Below is a description of a material. | The chemical formula is: Sm2ZnAg.
The XRD pattern shows main peaks at: 24.3°(0.06), 34.7°(1.0), 49.9°(0.17), 62.2°(0.36), 73.2°(0.11), 83.6°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37383 | 5.17 5.17 5.17
60 60 60
Sm 0.000 0.000 0.000
Sm 0.500 0.500 0.500
Zn 0.750 0.750 0.750
Ag 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: MoO2.
The XRD pattern shows main peaks at: 25.8°(1.0), 36.9°(0.4), 52.9°(0.22), 53.7°(0.14), 59.8°(0.09), 66.3°(0.09), 78.1°(0.06), 78.8°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-177920 | 4.89 5.57 5.62
119 90 90
Mo 0.003 0.766 0.035
Mo 0.503 0.234 0.965
Mo 0.517 0.266 0.535
Mo 0.017 0.734 0.465
O 0.728 0.016 0.628
O 0.228 0.984 0.372
O 0.792 0.516 0.128
O 0.292 0.484 0.872
O 0.707 0.048 0.157
O 0.207 0.952 0.843
O 0.813 0.548 0.657
O 0.313 0.452 0.343 |
Below is a description of a material. | The chemical formula is: La3Cl2.
The XRD pattern shows main peaks at: 4.9°(1.0), 28.3°(0.11), 31.2°(0.12), 34.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-180118 | 3.72 3.72 17.96
90 90 90
La 0.500 0.500 0.356
La 0.000 -0.000 0.500
La 0.500 0.500 0.644
Cl 0.000 0.000 0.730
Cl -0.000 -0.000 0.270 |
Below is a description of a material. | The chemical formula is: CePIrO.
The XRD pattern shows main peaks at: 10.8°(0.79), 21.8°(0.28), 25.0°(0.33), 31.5°(0.58), 32.9°(0.41), 33.8°(1.0), 39.0°(0.99), 45.8°(0.55), 47.2°(0.09), 50.3°(0.08), 51.3°(0.13), 52.9°(0.09), 55.7°(0.52), 56.7°(0.21), 57.6°(0.33), 66.2°(0.09), 66.8°(0.18), 76.5°(0.15), 77.1°(0.22), 80.2... | JVASP-159711 | 3.96 3.96 8.17
90 90 90
Ce 0.250 0.250 0.153
Ce 0.750 0.750 0.847
P 0.750 0.750 0.335
P 0.250 0.250 0.665
Ir 0.750 0.250 0.500
Ir 0.250 0.750 0.500
O 0.750 0.250 0.000
O 0.250 0.750 0.000 |
Below is a description of a material. | The chemical formula is: SmCrO4.
The XRD pattern shows main peaks at: 18.5°(0.34), 24.5°(1.0), 33.1°(0.66), 34.9°(0.22), 39.8°(0.13), 48.8°(0.62), 50.1°(0.15), 56.6°(0.13), 61.4°(0.17), 63.7°(0.11), 69.3°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-11725 | 6.05 6.05 6.05
106 106 116
Sm 0.375 0.625 0.750
Sm 0.625 0.375 0.250
Cr 0.875 0.125 0.750
Cr 0.125 0.875 0.250
O 0.296 0.227 0.431
O 0.866 0.296 0.569
O 0.227 0.296 0.931
O 0.296 0.866 0.069
O 0.134 0.704 0.431
O 0.704 0.773 0.569
O 0.773 0.704 0.069
O 0.704 0.134 0.931 |
Below is a description of a material. | The chemical formula is: BaCo2P2H2O9.
The XRD pattern shows main peaks at: 21.7°(0.36), 22.3°(0.27), 23.0°(0.73), 23.3°(0.44), 28.4°(0.39), 29.5°(0.17), 30.0°(1.0), 32.3°(0.13), 34.4°(0.68), 36.7°(0.21), 38.3°(0.17), 40.3°(0.16), 43.4°(0.21), 47.1°(0.3), 48.6°(0.23), 49.6°(0.18), 57.1°(0.1), 58.3°(0.13), 59.8°(0.19), 7... | JVASP-51818 | 5.23 5.23 8.33
88 91 124
Ba 0.229 0.229 0.500
Co 0.503 0.835 0.855
Co 0.835 0.503 0.145
P 0.891 0.582 0.761
P 0.582 0.891 0.239
H 0.215 0.337 0.067
H 0.337 0.215 0.933
O 0.393 0.393 -0.000
O 0.680 0.047 0.067
O 0.047 0.680 0.933
O 0.781 0.796 0.710
O 0.796 0.781 0.290
O 0.153 0.643 0.652
O 0.643 0.153 0.348
O 0.605 0.2... |
Below is a description of a material. | The chemical formula is: HoCu4Ag.
The XRD pattern shows main peaks at: 21.7°(0.07), 35.8°(0.48), 42.2°(1.0), 44.2°(0.19), 64.2°(0.18), 68.7°(0.27), 75.7°(0.2), 86.7°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-149133 | 5.02 5.02 5.02
60 60 60
Ho 0.000 0.000 0.000
Cu 0.624 0.128 0.624
Cu 0.624 0.624 0.128
Cu 0.128 0.624 0.624
Cu 0.624 0.624 0.624
Ag 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba2YNb.
The XRD pattern shows main peaks at: 30.5°(1.0), 43.6°(0.19), 54.1°(0.39), 63.4°(0.13), 71.9°(0.16), 88.1°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65738 | 5.87 5.87 5.87
60 60 60
Ba 0.250 0.250 0.250
Ba 0.750 0.750 0.750
Y 0.500 0.500 0.500
Nb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Li2TiCoO4.
The XRD pattern shows main peaks at: 24.4°(1.0), 38.0°(0.19), 38.8°(0.26), 42.4°(0.35), 45.0°(0.61), 51.9°(0.24), 58.8°(0.09), 60.9°(0.12), 63.6°(0.35), 65.6°(0.15), 81.3°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-47537 | 5.13 4.03 4.03
90 66 66
Li 0.500 0.750 0.250
Li -0.000 0.500 0.500
Ti 0.500 0.250 0.750
Co 0.000 0.000 0.000
O 0.966 0.017 0.517
O 0.503 0.748 0.748
O 0.497 0.252 0.252
O 0.034 0.483 0.983 |
Below is a description of a material. | The chemical formula is: FeSi.
The XRD pattern shows main peaks at: 32.4°(0.18), 46.5°(1.0), 67.8°(0.15), 86.2°(0.32).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-190906 | 2.76 2.76 2.76
90 90 90
Si 0.000 0.000 0.000
Fe 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: RuF3.
The XRD pattern shows main peaks at: 24.4°(1.0), 33.2°(0.42), 36.2°(0.16), 41.3°(0.1), 44.2°(0.17), 50.0°(0.14), 54.3°(0.32), 57.3°(0.08), 58.4°(0.17), 63.3°(0.13), 65.2°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14889 | 5.44 5.44 5.44
54 54 54
Ru 0.500 0.500 0.500
Ru 0.000 0.000 0.000
F 0.750 0.089 0.411
F 0.089 0.411 0.750
F 0.589 0.250 0.911
F 0.911 0.589 0.250
F 0.250 0.911 0.589
F 0.411 0.750 0.089 |
Below is a description of a material. | The chemical formula is: VAs2.
The XRD pattern shows main peaks at: 27.3°(0.11), 34.8°(1.0), 35.8°(0.3), 36.2°(0.45), 39.7°(0.35), 40.4°(0.5), 41.6°(0.37), 43.8°(0.42), 44.4°(0.21), 45.8°(0.28), 47.4°(0.38), 55.6°(0.29), 57.6°(0.14), 58.9°(0.15), 61.8°(0.13), 70.5°(0.12), 71.7°(0.11), 74.8°(0.13), 78.7°(0.21), 84.2°(0.... | JVASP-93745 | 3.31 4.87 6.78
78 75 70
V 0.155 0.885 0.806
V 0.845 0.115 0.194
As 0.405 0.296 0.894
As 0.595 0.704 0.106
As 0.852 0.760 0.535
As 0.148 0.240 0.465 |
Below is a description of a material. | The chemical formula is: ThBRh3.
The XRD pattern shows main peaks at: 20.8°(0.11), 29.5°(0.14), 36.4°(1.0), 42.3°(0.49), 47.5°(0.06), 52.4°(0.06), 61.3°(0.35), 73.4°(0.38), 77.3°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-104652 | 4.28 4.28 4.28
90 90 90
Th 0.500 0.500 0.500
B 0.000 0.000 0.000
Rh 0.500 0.000 0.000
Rh 0.000 0.500 0.000
Rh 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: LaB2C2.
The XRD pattern shows main peaks at: 22.2°(0.24), 23.2°(0.83), 32.4°(1.0), 33.0°(0.32), 40.2°(0.58), 45.4°(0.13), 47.4°(0.15), 51.6°(0.2), 53.0°(0.21), 53.4°(0.25), 57.3°(0.15), 58.6°(0.25), 67.7°(0.1), 72.7°(0.2), 73.8°(0.11), 78.6°(0.1), 83.3°(0.11).
Generate atomic structure descript... | JVASP-87011 | 3.83 3.83 7.99
90 90 90
La 0.000 0.000 0.750
La 0.000 0.000 0.250
B 0.500 0.784 0.500
B 0.216 0.500 0.000
B 0.500 0.216 0.500
B 0.784 0.500 0.000
C 0.500 0.814 0.000
C 0.814 0.500 0.500
C 0.186 0.500 0.500
C 0.500 0.186 0.000 |
Below is a description of a material. | The chemical formula is: NbPSe.
The XRD pattern shows main peaks at: 14.1°(0.15), 19.5°(0.51), 26.3°(0.33), 33.3°(1.0), 34.5°(0.66), 36.8°(0.41), 39.6°(0.26), 40.4°(0.71), 42.8°(0.87), 45.8°(0.58), 47.2°(0.1), 50.4°(0.18), 52.0°(0.3), 54.6°(0.16), 65.4°(0.14), 67.9°(0.29), 68.7°(0.13), 70.4°(0.25), 78.2°(0.08), 84.7°(0... | JVASP-15819 | 3.52 4.89 6.95
110 104 90
Nb 0.883 0.383 0.767
Nb 0.117 0.617 0.233
P 0.500 0.765 0.000
P 0.500 0.235 -0.000
Se 0.213 0.213 0.426
Se 0.787 0.787 0.574 |
Below is a description of a material. | The chemical formula is: Tb5SbAu2.
The XRD pattern shows main peaks at: 20.6°(0.11), 27.5°(1.0), 31.1°(0.35), 31.9°(0.22), 34.4°(0.09), 37.7°(0.44), 38.6°(0.5), 45.9°(0.26), 50.3°(0.22), 62.4°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86204 | 7.38 7.38 10.09
111 111 90
Tb 0.997 0.497 0.667
Tb 0.003 0.503 0.333
Tb 0.503 0.329 0.333
Tb 0.829 0.003 0.333
Tb 0.497 0.671 0.667
Tb 0.671 0.171 0.667
Tb 0.171 0.997 0.667
Tb 0.000 0.000 0.000
Tb 0.500 0.500 -0.000
Tb 0.329 0.829 0.333
Sb 0.750 0.750 0.500
Sb 0.250 0.250 0.500
Au 0.128 0.628 0.000
Au 0.372 0.128 0.00... |
Below is a description of a material. | The chemical formula is: CuWO3F2.
The XRD pattern shows main peaks at: 17.6°(0.18), 18.3°(0.18), 24.8°(0.09), 25.5°(1.0), 26.5°(0.5), 27.8°(0.31), 32.1°(0.12), 35.6°(0.14), 37.2°(0.11), 38.5°(0.14), 41.4°(0.07), 44.8°(0.14), 47.1°(0.08), 48.9°(0.09), 50.6°(0.06), 52.4°(0.14), 53.8°(0.1), 54.6°(0.16), 58.0°(0.07), 72.1°... | JVASP-57358 | 3.73 9.67 5.26
90 106 90
Cu -0.000 0.500 0.500
Cu -0.000 0.000 0.500
W 0.785 0.250 0.969
W 0.215 0.750 0.031
O 0.125 0.608 0.808
O 0.875 0.392 0.192
O 0.875 0.108 0.192
O 0.255 0.250 0.888
O 0.745 0.750 0.112
O 0.125 0.892 0.808
F 0.346 0.889 0.357
F 0.654 0.111 0.643
F 0.654 0.389 0.643
F 0.346 0.611 0.357 |
Below is a description of a material. | The chemical formula is: YNiO3.
The XRD pattern shows main peaks at: 26.4°(0.19), 32.2°(0.2), 33.9°(1.0), 34.6°(0.31), 40.3°(0.05), 43.9°(0.08), 48.0°(0.21), 49.5°(0.26), 54.0°(0.15), 58.5°(0.06), 60.3°(0.08), 61.6°(0.25), 65.6°(0.07), 71.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-164000 | 5.18 5.56 7.37
90 90 90
Y 0.480 0.424 0.750
Y 0.020 0.924 0.750
Y 0.520 0.576 0.250
Y 0.980 0.076 0.250
Ni 0.000 0.500 0.000
Ni 0.500 0.000 0.500
Ni 0.000 0.500 0.500
Ni 0.500 0.000 0.000
O 0.693 0.303 0.450
O 0.807 0.803 0.050
O 0.307 0.697 0.550
O 0.193 0.197 0.950
O 0.193 0.197 0.550
O 0.307 0.697 0.950
O 0.807 0.80... |
Below is a description of a material. | The chemical formula is: GaSiH.
The XRD pattern shows main peaks at: 13.9°(0.82), 28.0°(0.71), 34.3°(1.0), 37.2°(0.34), 42.6°(0.12), 44.9°(0.74), 49.3°(0.34), 51.5°(0.13), 55.8°(0.21), 57.7°(0.36), 67.2°(0.11), 69.1°(0.14), 72.3°(0.11), 79.3°(0.15), 82.5°(0.14), 84.6°(0.09), 87.7°(0.06), 89.3°(0.21).
Generate atomic st... | JVASP-134901 | 2.61 2.61 6.37
90 90 90
Ga 0.000 0.000 0.294
Si 0.000 0.000 0.733
H 0.000 0.000 -0.017 |
Below is a description of a material. | The chemical formula is: NaZrO.
The XRD pattern shows main peaks at: 12.1°(0.96), 24.4°(0.38), 27.9°(1.0), 30.5°(0.4), 37.4°(0.49), 39.9°(0.37), 41.9°(0.16), 47.0°(0.14), 47.3°(0.25), 50.0°(0.08), 55.5°(0.1), 57.7°(0.12), 58.2°(0.18), 63.6°(0.1), 65.3°(0.16), 65.8°(0.13), 66.7°(0.09), 70.8°(0.16), 79.8°(0.07), 86.5°(0.... | JVASP-137089 | 3.20 3.20 7.30
90 90 90
Na 0.000 0.000 -0.084
Zr 0.000 0.000 0.451
O 0.000 0.000 0.205 |
Below is a description of a material. | The chemical formula is: SrHBr3.
The XRD pattern shows main peaks at: 14.8°(0.18), 15.9°(0.19), 17.7°(0.24), 20.7°(0.12), 21.6°(0.24), 23.9°(0.39), 25.3°(0.4), 26.0°(0.23), 27.9°(0.21), 29.0°(1.0), 30.5°(0.82), 31.0°(0.65), 31.7°(0.21), 40.2°(0.39), 41.6°(0.3), 43.6°(0.3), 45.6°(0.21), 47.5°(0.15), 49.0°(0.2), 52.0°(0.... | JVASP-120029 | 4.51 5.93 6.57
107 104 94
Sr 0.646 0.210 0.083
H 0.888 0.803 0.806
Br 0.701 0.686 0.016
Br 0.283 0.337 0.401
Br 0.988 0.975 0.692 |
Below is a description of a material. | The chemical formula is: SmH3O3.
The XRD pattern shows main peaks at: 16.0°(0.93), 28.0°(0.75), 29.3°(1.0), 32.4°(0.18), 40.9°(0.73), 43.3°(0.13), 49.5°(0.27), 50.3°(0.68), 52.7°(0.06), 58.1°(0.22), 66.1°(0.21), 72.9°(0.15), 79.6°(0.12), 80.2°(0.18), 87.3°(0.05).
Generate atomic structure description with lattice lengt... | JVASP-54693 | 6.38 6.38 3.66
90 90 120
Sm 0.333 0.667 0.750
Sm 0.667 0.333 0.250
H 0.863 0.136 0.750
H 0.864 0.727 0.750
H 0.273 0.137 0.750
H 0.137 0.864 0.250
H 0.136 0.273 0.250
H 0.727 0.863 0.250
O 0.918 0.309 0.750
O 0.691 0.608 0.750
O 0.392 0.082 0.750
O 0.082 0.691 0.250
O 0.309 0.392 0.250
O 0.608 0.918 0.250 |
Below is a description of a material. | The chemical formula is: CdCu2SnTe4.
The XRD pattern shows main peaks at: 24.6°(1.0), 31.8°(0.06), 40.7°(0.5), 47.9°(0.33), 48.4°(0.13), 58.6°(0.09), 64.9°(0.1), 73.8°(0.17), 79.0°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-94799 | 6.30 6.30 7.66
114 114 90
Cd 0.000 0.000 0.000
Cu 0.750 0.250 0.500
Cu 0.250 0.750 0.500
Sn 0.500 0.500 0.000
Te 0.891 0.891 0.284
Te 0.393 0.393 0.284
Te 0.109 0.607 0.716
Te 0.607 0.109 0.716 |
Below is a description of a material. | The chemical formula is: Ti2O3.
The XRD pattern shows main peaks at: 31.6°(0.99), 33.3°(0.37), 34.9°(0.33), 35.3°(0.19), 36.0°(0.45), 39.1°(0.32), 40.3°(0.63), 45.2°(0.26), 46.1°(0.45), 47.6°(1.0), 48.5°(0.47), 50.4°(0.17), 52.5°(0.23), 56.7°(0.22), 58.2°(0.15), 61.7°(0.46), 65.6°(0.28), 66.7°(0.21), 67.6°(0.21), 74.6°... | JVASP-140724 | 2.85 7.86 8.17
90 90 90
Ti 0.250 0.030 0.685
Ti 0.250 0.530 0.815
Ti 0.750 0.970 0.315
Ti 0.750 0.470 0.185
Ti 0.250 0.196 0.018
Ti 0.250 0.696 0.482
Ti 0.750 0.804 0.982
Ti 0.750 0.304 0.518
O 0.250 0.292 0.691
O 0.250 0.792 0.809
O 0.750 0.379 0.947
O 0.750 0.879 0.553
O 0.250 0.621 0.053
O 0.250 0.443 0.375
O 0.750 ... |
Below is a description of a material. | The chemical formula is: TeMoWS3.
The XRD pattern shows main peaks at: 2.3°(1.0), 4.6°(0.18), 11.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-29032 | 3.29 3.29 38.68
89 90 120
Te 0.667 0.333 0.419
Te 0.667 0.333 0.519
Mo 0.333 0.667 0.469
Mo 0.667 0.333 0.281
W 0.333 0.667 0.094
W 0.667 0.333 0.659
S 0.333 0.666 0.321
S 0.333 0.667 0.699
S 0.667 0.333 0.054
S 0.667 0.333 0.134
S 0.333 0.666 0.241
S 0.333 0.667 0.619 |
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