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: TiOF.
The XRD pattern shows main peaks at: 24.5°(1.0), 29.8°(0.88), 30.3°(0.41), 34.8°(0.12), 35.5°(0.09), 36.4°(0.14), 39.9°(0.26), 40.5°(0.18), 41.3°(0.21), 43.4°(0.32), 51.8°(0.21), 52.6°(0.32), 53.1°(0.33), 53.8°(0.35), 55.5°(0.07), 59.1°(0.17), 62.3°(0.1), 63.1°(0.12), 64.0°(0.2), 65.4°(0.... | JVASP-50788 | 5.15 4.72 5.71
90 91 90
Ti 0.216 0.514 0.642
Ti 0.216 0.986 0.142
Ti 0.784 0.014 0.858
Ti 0.784 0.486 0.358
O 0.090 0.764 0.873
O 0.090 0.736 0.373
O 0.910 0.264 0.627
O 0.910 0.236 0.127
F 0.417 0.232 0.877
F 0.417 0.268 0.377
F 0.583 0.732 0.623
F 0.583 0.768 0.123 |
Below is a description of a material. | The chemical formula is: KBeBr2.
The XRD pattern shows main peaks at: 20.5°(0.07), 23.7°(0.42), 33.7°(1.0), 41.6°(0.12), 48.5°(0.18), 54.6°(0.16), 60.4°(0.36), 71.0°(0.12), 76.0°(0.07), 80.9°(0.15), 85.8°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-74763 | 5.31 5.31 5.31
119 119 90
K 0.250 0.750 0.500
Be 0.750 0.250 0.500
Br 0.000 0.000 0.000
Br 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Tl2PdCl4.
The XRD pattern shows main peaks at: 12.5°(0.2), 17.7°(0.44), 24.5°(0.08), 25.1°(0.32), 27.6°(1.0), 33.0°(0.43), 35.8°(0.4), 40.2°(0.12), 42.8°(0.12), 45.8°(0.5), 50.3°(0.11), 51.5°(0.14), 57.0°(0.21), 59.4°(0.12), 60.2°(0.08), 62.5°(0.12), 69.2°(0.14), 71.4°(0.13), 80.5°(0.09), 82.5°... | JVASP-4110 | 7.10 7.10 4.22
90 90 90
Tl 0.000 0.500 0.500
Tl 0.500 0.000 0.500
Pd 0.000 0.000 0.000
Cl 0.768 0.768 0.000
Cl 0.768 0.232 0.000
Cl 0.232 0.768 0.000
Cl 0.232 0.232 0.000 |
Below is a description of a material. | The chemical formula is: Ta3In2Se6.
The XRD pattern shows main peaks at: 11.0°(1.0), 14.6°(0.1), 18.3°(0.24), 29.6°(0.91), 31.6°(0.2), 33.1°(0.12), 35.0°(0.79), 52.4°(0.62), 53.8°(0.12), 61.4°(0.11), 64.6°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-139857 | 3.49 3.49 24.23
90 90 120
Ta 0.333 0.667 0.000
Ta 0.333 0.667 0.642
Ta 0.333 0.667 0.358
In 0.333 0.667 0.181
In 0.333 0.667 0.819
Se 0.000 0.000 0.069
Se 0.000 0.000 0.712
Se 0.000 0.000 0.426
Se 0.000 0.000 0.931
Se 0.000 0.000 0.574
Se 0.000 0.000 0.288 |
Below is a description of a material. | The chemical formula is: Co3OF5.
The XRD pattern shows main peaks at: 26.8°(1.0), 35.2°(0.54), 38.3°(0.08), 40.2°(0.17), 43.0°(0.05), 53.0°(0.58), 55.3°(0.18), 62.5°(0.09), 67.2°(0.19), 80.1°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-48095 | 4.70 4.70 9.10
90 90 90
Co 0.780 0.021 0.000
Co 0.752 0.990 0.347
Co 0.752 0.990 0.653
Co 0.248 0.490 0.153
Co 0.248 0.490 0.847
Co 0.220 0.521 0.500
O 0.946 0.795 0.500
O 0.054 0.295 0.000
F 0.560 0.193 0.172
F 0.440 0.693 0.328
F 0.477 0.714 0.000
F 0.440 0.693 0.672
F 0.956 0.802 0.169
F 0.044 0.302 0.331
F 0.956 0.... |
Below is a description of a material. | The chemical formula is: K.
The XRD pattern shows main peaks at: 22.1°(0.21), 23.5°(0.26), 25.1°(1.0), 32.5°(0.16), 38.9°(0.16), 42.3°(0.2), 45.9°(0.2), 46.8°(0.13), 58.8°(0.06), 62.4°(0.08), 63.5°(0.07), 72.8°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-25374 | 4.65 4.63 7.56
90 90 59
K 0.832 0.336 0.250
K 0.168 0.664 0.750 |
Below is a description of a material. | The chemical formula is: YV2O4.
The XRD pattern shows main peaks at: 28.6°(0.32), 31.5°(0.36), 36.2°(1.0), 49.0°(0.19), 53.9°(0.21), 55.7°(0.16), 59.1°(0.24), 65.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-9658 | 5.74 5.74 6.37
116 116 90
Y 0.875 0.125 0.750
Y 0.125 0.875 0.250
V 0.500 0.000 0.000
V 0.500 0.500 0.000
V 0.000 0.500 0.500
V 0.500 0.500 0.500
O 0.728 0.518 0.852
O 0.124 0.833 0.852
O 0.272 0.482 0.148
O 0.876 0.167 0.148
O 0.518 0.124 0.352
O 0.833 0.728 0.352
O 0.167 0.272 0.648
O 0.482 0.876 0.648 |
Below is a description of a material. | The chemical formula is: AlSCl2.
The XRD pattern shows main peaks at: 29.6°(1.0), 38.1°(0.22), 42.3°(0.33), 49.0°(0.42), 58.3°(0.23), 61.4°(0.1), 69.6°(0.14), 74.6°(0.11), 82.3°(0.16), 89.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-138983 | 4.27 4.27 4.72
90 90 90
Al 0.500 0.500 0.253
S 0.000 0.000 0.253
Cl 0.000 0.000 0.752
Cl 0.500 0.500 -0.248 |
Below is a description of a material. | The chemical formula is: Ba4MgBi.
The XRD pattern shows main peaks at: 15.0°(0.23), 17.3°(0.11), 24.6°(0.2), 29.0°(1.0), 30.3°(0.48), 35.1°(0.07), 38.4°(0.06), 39.4°(0.08), 43.4°(0.09), 46.1°(0.36), 50.5°(0.32), 53.0°(0.05), 59.3°(0.14), 60.0°(0.2), 68.7°(0.05), 70.8°(0.25), 74.2°(0.05), 81.5°(0.07).
Generate atomic st... | JVASP-64427 | 7.23 7.23 7.23
60 60 60
Ba 0.129 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.129 0.624
Ba 0.624 0.624 0.129
Mg 0.000 0.000 0.000
Bi 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: LiVF4.
The XRD pattern shows main peaks at: 15.0°(1.0), 19.0°(0.09), 25.0°(0.57), 25.4°(0.48), 28.7°(0.06), 30.3°(0.11), 33.2°(0.09), 38.8°(0.07), 41.9°(0.11), 45.0°(0.13), 46.2°(0.09), 49.2°(0.13), 51.3°(0.07), 54.4°(0.07), 55.1°(0.09), 58.1°(0.07), 59.7°(0.07), 62.3°(0.07).
Generate atomic st... | JVASP-121791 | 6.43 6.43 5.39
92 92 46
Li 0.002 0.998 0.750
Li 0.998 0.002 0.250
V -0.000 0.500 0.500
V 0.500 -0.000 -0.000
F 0.765 0.050 0.990
F 0.050 0.765 0.490
F 0.653 0.776 0.691
F 0.224 0.347 0.809
F 0.776 0.653 0.191
F 0.347 0.224 0.309
F 0.950 0.235 0.510
F 0.235 0.950 0.010 |
Below is a description of a material. | The chemical formula is: P3Ru.
The XRD pattern shows main peaks at: 17.1°(0.35), 17.5°(0.2), 20.5°(0.21), 22.9°(0.34), 24.0°(0.19), 24.9°(0.42), 25.4°(0.32), 28.2°(0.19), 30.5°(0.74), 32.7°(1.0), 35.5°(0.23), 36.6°(0.27), 38.3°(0.22), 40.3°(0.17), 42.6°(0.34), 45.4°(0.17), 47.6°(0.2), 49.0°(0.28), 49.4°(0.24), 50.4°(0.... | JVASP-12909 | 5.94 6.00 8.19
68 70 72
P 0.830 0.083 0.319
P 0.170 0.917 0.681
P 0.193 0.529 0.448
P 0.807 0.471 0.552
P 0.340 0.218 0.657
P 0.660 0.782 0.343
P 0.678 0.662 0.766
P 0.322 0.338 0.234
P 0.683 0.053 0.941
P 0.317 0.947 0.059
P 0.153 0.317 0.914
P 0.847 0.683 0.086
Ru 0.277 0.634 0.956
Ru 0.723 0.366 0.044
Ru 0.227 0.931... |
Below is a description of a material. | The chemical formula is: Sr3Fe2Cl2O5.
The XRD pattern shows main peaks at: 7.4°(0.34), 14.8°(0.09), 29.5°(0.17), 32.3°(0.67), 34.8°(1.0), 39.6°(0.23), 46.4°(0.41), 59.3°(0.45), 67.7°(0.12), 77.0°(0.11), 78.4°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-12627 | 3.92 3.92 12.28
99 99 90
Sr 0.656 0.656 0.312
Sr 0.344 0.344 0.688
Sr 0.500 0.500 -0.000
Fe 0.921 0.921 0.841
Fe 0.079 0.079 0.159
Cl 0.205 0.205 0.410
Cl 0.795 0.795 0.590
O 0.912 0.412 0.825
O 0.412 0.912 0.825
O 0.088 0.588 0.175
O 0.000 0.000 0.000
O 0.588 0.088 0.175 |
Below is a description of a material. | The chemical formula is: Sr4FeMoO8.
The XRD pattern shows main peaks at: 13.8°(0.11), 31.4°(1.0), 33.3°(0.61), 42.2°(0.18), 43.9°(0.12), 47.8°(0.34), 54.7°(0.19), 58.3°(0.33), 65.6°(0.18), 69.9°(0.08), 78.6°(0.08), 79.6°(0.09), 85.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates... | JVASP-119481 | 6.97 6.97 5.38
90 90 134
Sr 0.351 0.649 0.000
Sr 0.854 0.146 0.500
Sr 0.146 0.854 0.500
Sr 0.649 0.351 0.000
Fe 0.000 0.000 0.000
Mo 0.500 0.500 0.500
O 0.161 0.839 0.000
O 0.659 0.341 0.500
O 0.341 0.659 0.500
O 0.839 0.161 0.000
O 0.248 0.248 0.249
O 0.752 0.752 0.751
O 0.248 0.248 0.751
O 0.752 0.752 0.249 |
Below is a description of a material. | The chemical formula is: TcMo.
The XRD pattern shows main peaks at: 40.9°(1.0), 59.2°(0.16), 74.5°(0.33), 88.7°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-127517 | 3.12 3.12 3.12
90 90 90
Tc 0.000 0.000 0.000
Mo 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: MnV2O6.
The XRD pattern shows main peaks at: 13.6°(0.2), 18.5°(0.41), 18.9°(0.1), 19.6°(0.45), 23.8°(0.25), 25.6°(0.2), 28.2°(1.0), 30.2°(0.59), 32.9°(0.43), 33.7°(0.09), 35.5°(0.24), 38.9°(0.1), 45.0°(0.23), 51.2°(0.18), 52.9°(0.11), 54.9°(0.19), 63.0°(0.12), 65.9°(0.12), 66.6°(0.1), 71.6°(0.1... | JVASP-133637 | 5.83 6.76 6.76
96 74 105
Mn 0.750 0.085 0.085
Mn 0.250 0.915 0.915
V 0.758 0.206 0.609
V 0.258 0.391 0.794
V 0.742 0.609 0.206
V 0.242 0.794 0.391
O 0.055 0.351 0.629
O 0.555 0.371 0.649
O 0.224 0.915 0.624
O 0.276 0.624 0.915
O 0.724 0.376 0.085
O 0.861 0.806 0.036
O 0.361 0.964 0.194
O 0.945 0.649 0.371
O 0.139 0.194... |
Below is a description of a material. | The chemical formula is: LiDyS2.
The XRD pattern shows main peaks at: 14.4°(0.97), 26.9°(0.72), 28.2°(0.25), 29.1°(0.08), 32.9°(1.0), 36.1°(0.36), 43.7°(0.19), 44.3°(0.07), 46.6°(0.37), 47.9°(0.33), 49.1°(0.28), 54.6°(0.11), 58.2°(0.17), 60.4°(0.06), 69.0°(0.1).
Generate atomic structure description with lattice length... | JVASP-1822 | 6.53 6.53 6.53
34 34 34
Li 0.500 0.500 0.500
Dy 0.000 0.000 0.000
S 0.249 0.249 0.249
S 0.751 0.751 0.751 |
Below is a description of a material. | The chemical formula is: NpO2.
The XRD pattern shows main peaks at: 28.7°(1.0), 33.2°(0.38), 47.7°(0.51), 56.6°(0.49), 59.4°(0.1), 69.7°(0.07), 77.1°(0.2), 88.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14982 | 3.81 3.81 3.81
60 60 60
Np 0.000 0.000 0.000
O 0.750 0.750 0.750
O 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: NbCrO4.
The XRD pattern shows main peaks at: 19.1°(0.22), 26.9°(0.8), 27.3°(0.83), 35.0°(1.0), 38.7°(0.23), 40.0°(0.21), 43.7°(0.11), 52.9°(0.5), 53.4°(0.53), 55.4°(0.14), 56.3°(0.13), 60.4°(0.13), 62.8°(0.11), 63.4°(0.08), 67.6°(0.36), 74.0°(0.07), 80.1°(0.07), 81.3°(0.07), 86.4°(0.07), 87.2°(... | JVASP-93455 | 3.07 4.66 4.66
90 90 90
Nb 0.000 0.000 0.000
Cr 0.500 0.500 0.500
O 0.000 0.693 0.693
O 0.500 0.799 0.201
O 0.500 0.201 0.799
O 0.000 0.307 0.307 |
Below is a description of a material. | The chemical formula is: Nd2Ga5Cu3.
The XRD pattern shows main peaks at: 22.8°(0.05), 29.9°(0.22), 33.7°(0.76), 34.8°(1.0), 42.8°(0.67), 46.7°(0.11), 49.4°(0.3), 55.6°(0.37), 56.4°(0.06), 62.1°(0.2), 67.4°(0.23), 72.6°(0.08), 73.2°(0.24), 83.2°(0.06), 88.1°(0.1).
Generate atomic structure description with lattice lengt... | JVASP-107745 | 4.22 4.22 10.25
90 90 90
Nd 0.500 0.000 0.743
Nd 0.000 0.500 0.257
Ga 0.000 0.500 0.863
Ga 0.500 0.000 0.381
Ga 0.500 0.000 0.137
Ga 0.000 0.500 0.619
Ga 0.500 0.500 0.000
Cu 0.000 0.000 0.500
Cu 0.000 0.000 0.000
Cu 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Mg3Al9FeSi5.
The XRD pattern shows main peaks at: 11.2°(0.25), 15.4°(0.2), 19.0°(0.15), 26.8°(0.12), 27.3°(0.15), 35.2°(0.87), 38.6°(1.0), 41.4°(0.34), 45.9°(0.31), 47.3°(0.45), 47.6°(0.53), 63.5°(0.13), 68.0°(0.28), 75.8°(0.3).
Generate atomic structure description with lattice lengths, angles... | JVASP-58352 | 6.66 6.66 7.91
90 90 120
Mg 0.000 0.585 0.500
Mg 0.585 0.000 0.500
Mg 0.415 0.415 0.500
Al 0.750 0.750 0.777
Al 0.750 0.750 0.223
Al 0.250 -0.000 0.777
Al 0.250 -0.000 0.223
Al -0.000 0.250 0.777
Al -0.000 0.250 0.223
Al 0.626 0.000 0.000
Al 0.374 0.374 0.000
Al 0.000 0.626 0.000
Fe 0.000 0.000 0.000
Si 0.333 0.667 0.2... |
Below is a description of a material. | The chemical formula is: Sr2FeSnO6.
The XRD pattern shows main peaks at: 25.0°(0.11), 31.9°(1.0), 45.4°(0.34), 46.2°(0.15), 47.3°(0.06), 56.5°(0.38), 57.1°(0.16), 66.1°(0.11), 66.7°(0.19), 75.2°(0.07), 84.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-141522 | 4.00 8.00 7.86
90 90 90
Sr 0.000 0.000 0.981
Sr 0.000 0.500 0.981
Sr -0.000 0.000 0.519
Sr -0.000 0.500 0.519
Fe 0.500 0.750 0.750
Fe 0.500 0.250 0.750
Sn 0.500 0.250 0.250
Sn 0.500 0.750 0.250
O 0.500 0.500 0.750
O 0.500 0.000 0.750
O 0.000 0.750 0.250
O 0.000 0.250 0.250
O 0.500 0.500 0.250
O 0.500 0.750 0.985
O 0.50... |
Below is a description of a material. | The chemical formula is: LaCI.
The XRD pattern shows main peaks at: 8.2°(0.17), 16.4°(0.15), 23.3°(0.14), 24.4°(0.48), 27.8°(0.68), 29.2°(0.42), 29.5°(0.28), 30.0°(1.0), 33.2°(0.24), 41.0°(0.42), 41.7°(0.42), 42.1°(0.14), 43.6°(0.22), 52.5°(0.24), 53.5°(0.11), 55.8°(0.19), 57.5°(0.08), 62.2°(0.08), 66.7°(0.09), 71.6°(0... | JVASP-109333 | 4.35 4.35 10.83
86 86 57
La 0.855 0.855 0.139
La 0.145 0.145 0.861
C 0.574 0.574 0.029
C 0.426 0.426 0.971
I 0.827 0.827 0.659
I 0.173 0.173 0.341 |
Below is a description of a material. | The chemical formula is: USi2Ir2.
The XRD pattern shows main peaks at: 17.6°(0.08), 23.6°(0.26), 34.7°(0.19), 36.0°(1.0), 44.6°(0.33), 50.6°(0.08), 58.4°(0.19), 64.3°(0.18), 64.9°(0.11), 76.5°(0.25).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-17649 | 4.06 4.06 5.80
110 110 90
U 0.000 0.000 0.000
Si 0.617 0.617 0.234
Si 0.383 0.383 0.766
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: AlGeMo.
The XRD pattern shows main peaks at: 24.9°(0.31), 34.1°(0.15), 36.9°(0.13), 39.4°(1.0), 40.2°(0.34), 42.9°(0.08), 46.0°(0.56), 55.8°(0.08), 60.3°(0.06), 67.8°(0.18), 68.2°(0.19), 73.0°(0.16), 78.7°(0.13), 81.8°(0.11).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-110612 | 4.87 4.87 6.72
90 90 120
Al 0.667 0.833 0.000
Al 0.167 0.833 0.667
Al 0.167 0.333 0.333
Ge 0.006 0.503 0.000
Ge 0.497 0.503 0.667
Ge 0.497 0.994 0.333
Mo 0.339 0.170 0.000
Mo 0.830 0.170 0.667
Mo 0.830 0.661 0.333 |
Below is a description of a material. | The chemical formula is: Bi4Au.
The XRD pattern shows main peaks at: 22.7°(0.33), 27.9°(1.0), 32.4°(0.22), 35.4°(0.44), 42.4°(0.46), 46.4°(0.46).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-101068 | 7.83 7.83 7.83
60 60 60
Bi 0.398 0.398 0.398
Bi 0.398 0.398 0.806
Bi 0.398 0.806 0.398
Bi 0.852 0.852 0.444
Bi 0.852 0.852 0.852
Bi 0.806 0.398 0.398
Bi 0.852 0.444 0.852
Bi 0.444 0.852 0.852
Au 0.000 0.000 0.000
Au 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: LiNiBi.
The XRD pattern shows main peaks at: 25.3°(1.0), 29.3°(0.24), 42.0°(0.75), 49.7°(0.54), 52.0°(0.07), 60.9°(0.12), 67.0°(0.23), 69.0°(0.11), 76.7°(0.26), 82.3°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-179781 | 4.30 4.30 4.30
60 60 60
Li 0.250 0.250 0.250
Ni -0.000 0.000 -0.000
Bi 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: DyScZn2.
The XRD pattern shows main peaks at: 22.3°(0.25), 36.9°(1.0), 43.5°(0.14), 53.1°(0.16), 66.4°(0.33), 78.5°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-103247 | 4.88 4.88 4.88
60 60 60
Dy 0.500 0.500 0.500
Sc 0.000 0.000 0.000
Zn 0.250 0.250 0.250
Zn 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Mn4CrGa5Co10.
The XRD pattern shows main peaks at: 45.0°(1.0), 83.0°(0.24).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-176458 | 4.03 4.03 16.61
96 83 120
Mn 0.600 0.400 0.200
Mn 0.200 0.800 0.400
Mn 0.800 0.200 0.600
Mn 0.400 0.600 0.800
Cr 0.000 0.000 -0.000
Ga 0.700 0.300 0.899
Ga 0.500 0.500 0.500
Ga 0.100 0.900 0.700
Ga 0.300 0.700 0.101
Ga 0.900 0.100 0.300
Co 0.050 0.950 0.851
Co 0.850 0.150 0.450
Co 0.450 0.550 0.650
Co 0.650 0.350 0.049... |
Below is a description of a material. | The chemical formula is: Tm4Ge6Ir7.
The XRD pattern shows main peaks at: 15.0°(0.09), 26.1°(0.23), 30.3°(0.12), 37.3°(1.0), 40.4°(0.39), 43.3°(0.68), 46.1°(0.06), 51.3°(0.19), 62.9°(0.37), 69.3°(0.09), 71.4°(0.05), 75.5°(0.31), 77.5°(0.12), 85.4°(0.05).
Generate atomic structure description with lattice lengths, angles... | JVASP-159530 | 7.23 7.23 7.23
109 109 109
Tm 0.000 0.500 -0.000
Tm 0.500 0.500 0.500
Tm 0.500 0.000 0.000
Tm -0.000 -0.000 0.500
Ge 0.000 0.316 0.316
Ge 0.316 0.316 -0.000
Ge 0.684 -0.000 0.684
Ge 0.316 -0.000 0.316
Ge 0.684 0.684 -0.000
Ge 0.000 0.684 0.684
Ir 0.250 0.750 0.500
Ir 0.750 0.250 0.500
Ir 0.250 0.500 0.750
Ir 0.500 0.75... |
Below is a description of a material. | The chemical formula is: Rb2NaTlF6.
The XRD pattern shows main peaks at: 17.3°(0.49), 20.0°(0.07), 28.5°(1.0), 33.6°(0.28), 40.7°(0.36), 44.6°(0.14), 50.5°(0.41), 53.8°(0.11), 59.0°(0.25), 62.0°(0.11), 66.8°(0.19), 74.2°(0.08), 76.9°(0.06), 81.3°(0.21), 83.9°(0.07).
Generate atomic structure description with lattice le... | JVASP-38085 | 6.26 6.26 6.26
60 60 60
Rb 0.250 0.250 0.250
Rb 0.750 0.750 0.750
Na 0.000 0.000 0.000
Tl 0.500 0.500 0.500
F 0.253 0.747 0.747
F 0.253 0.747 0.253
F 0.747 0.253 0.747
F 0.747 0.747 0.253
F 0.253 0.253 0.747
F 0.747 0.253 0.253 |
Below is a description of a material. | The chemical formula is: Mg6SiW.
The XRD pattern shows main peaks at: 16.9°(1.0), 18.6°(0.22), 25.2°(0.64), 29.4°(0.25), 34.1°(0.36), 35.0°(0.29), 37.6°(0.22), 39.1°(0.97), 41.5°(0.22), 48.5°(0.14), 49.7°(0.28), 51.7°(0.23), 61.1°(0.14), 68.9°(0.18), 74.0°(0.16), 75.0°(0.11).
Generate atomic structure description with ... | JVASP-93089 | 6.07 6.07 4.78
90 90 120
Mg 0.174 0.844 0.250
Mg 0.656 0.326 0.250
Mg 0.669 0.831 0.250
Mg 0.327 0.669 0.750
Mg 0.831 0.173 0.750
Mg 0.830 0.670 0.750
Si 0.195 0.305 0.250
W 0.318 0.182 0.750 |
Below is a description of a material. | The chemical formula is: RbCa3.
The XRD pattern shows main peaks at: 15.4°(0.1), 21.8°(0.1), 26.8°(1.0), 31.0°(0.45), 34.8°(0.06), 44.5°(0.35), 52.7°(0.41), 55.2°(0.11), 64.7°(0.05), 71.4°(0.15), 73.5°(0.14), 81.9°(0.1), 88.1°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and at... | JVASP-129884 | 5.76 5.76 5.76
90 90 90
Rb 0.000 0.000 0.000
Ca 0.000 0.500 0.500
Ca 0.500 0.000 0.500
Ca 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: LiHf2Tc.
The XRD pattern shows main peaks at: 23.6°(0.11), 27.3°(0.37), 39.0°(1.0), 46.1°(0.05), 48.3°(0.11), 56.4°(0.17), 63.8°(0.14), 70.7°(0.36), 83.8°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38611 | 4.62 4.62 4.62
60 60 60
Li 0.250 0.250 0.250
Hf 0.000 0.000 0.000
Hf 0.500 0.500 0.500
Tc 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: CaCo2P2.
The XRD pattern shows main peaks at: 18.4°(0.48), 36.4°(0.36), 37.3°(0.12), 37.9°(1.0), 47.2°(0.48), 50.6°(0.31), 51.0°(0.11), 61.6°(0.09), 67.7°(0.21), 68.9°(0.15), 81.4°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15165 | 3.85 3.85 5.54
110 110 90
Ca 0.000 0.000 0.000
Co 0.750 0.250 0.500
Co 0.250 0.750 0.500
P 0.632 0.632 0.263
P 0.368 0.368 0.737 |
Below is a description of a material. | The chemical formula is: Sr3Y2N4.
The XRD pattern shows main peaks at: 11.6°(0.18), 26.7°(0.14), 27.5°(1.0), 28.6°(0.77), 29.8°(0.5), 30.2°(0.47), 32.7°(0.27), 36.0°(0.18), 36.6°(0.24), 37.7°(0.15), 38.6°(0.26), 40.2°(0.26), 41.6°(0.16), 43.8°(0.23), 44.6°(0.14), 47.7°(0.13), 55.2°(0.17), 55.9°(0.2), 58.0°(0.15), 58.5°... | JVASP-119685 | 7.65 10.52 6.46
90 91 133
Sr 0.222 0.920 0.078
Sr 0.778 0.698 0.422
Sr 0.778 0.080 0.922
Sr 0.222 0.302 0.578
Sr 0.000 0.588 0.750
Sr -0.000 0.412 0.250
Y 0.525 0.369 0.092
Y 0.475 0.844 0.408
Y 0.525 0.156 0.592
Y 0.475 0.631 0.908
N 0.379 0.770 0.063
N 0.214 0.868 0.499
N 0.786 0.654 0.001
N 0.786 0.132 0.501
N 0.214... |
Below is a description of a material. | The chemical formula is: NCl.
The XRD pattern shows main peaks at: 33.1°(0.45), 38.4°(1.0), 55.5°(0.62), 66.2°(0.18), 69.5°(0.18), 82.4°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-78356 | 3.31 3.31 3.31
60 60 60
N 0.000 0.000 0.000
Cl 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: NaBeGe.
The XRD pattern shows main peaks at: 17.0°(0.68), 28.2°(1.0), 34.4°(0.3), 37.5°(0.92), 38.4°(0.57), 42.3°(0.25), 51.8°(0.14), 52.5°(0.37), 55.4°(0.19), 58.4°(0.1), 63.3°(0.2), 66.9°(0.19), 68.8°(0.28), 69.2°(0.18), 79.3°(0.08), 80.0°(0.05), 82.2°(0.06).
Generate atomic structure descrip... | JVASP-67607 | 5.71 5.71 5.71
146 146 48
Na 0.669 0.669 0.000
Be 0.946 0.946 0.000
Ge 0.385 0.385 0.000 |
Below is a description of a material. | The chemical formula is: TaSeN.
The XRD pattern shows main peaks at: 10.3°(1.0), 14.0°(0.13), 20.2°(0.2), 23.7°(0.73), 26.9°(0.47), 28.2°(0.57), 31.1°(0.33), 32.8°(0.19), 33.5°(0.14), 35.3°(0.27), 37.3°(0.12), 38.3°(0.37), 38.9°(0.13), 40.1°(0.27), 41.2°(0.14), 42.0°(0.33), 46.1°(0.27), 51.2°(0.13), 52.6°(0.17), 62.7°(... | JVASP-119677 | 7.08 3.93 9.27
90 69 73
Ta 0.635 0.682 0.855
Ta 0.365 0.318 0.145
Ta 0.210 0.395 0.884
Ta 0.790 0.605 0.116
Se 0.808 0.596 0.555
Se 0.192 0.404 0.445
Se 0.325 0.838 0.704
Se 0.675 0.162 0.296
N 0.912 0.544 0.879
N 0.088 0.456 0.121
N 0.526 0.237 0.886
N 0.474 0.763 0.114 |
Below is a description of a material. | The chemical formula is: MnNCl3.
The XRD pattern shows main peaks at: 19.8°(1.0), 28.1°(0.16), 34.6°(0.22), 40.1°(0.7), 45.1°(0.42), 49.7°(0.06), 58.1°(0.44), 62.0°(0.19), 69.4°(0.06), 73.0°(0.13), 76.5°(0.08), 86.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-92644 | 4.49 4.49 4.49
90 90 90
Mn 0.500 0.500 0.500
N 0.000 0.000 0.000
Cl 0.500 0.000 0.500
Cl 0.000 0.500 0.500
Cl 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Co3O2F4.
The XRD pattern shows main peaks at: 26.0°(1.0), 28.7°(0.91), 36.4°(0.94), 39.1°(0.17), 40.5°(0.14), 42.4°(0.16), 45.7°(0.05), 53.0°(0.48), 53.6°(0.23), 55.9°(0.47), 59.4°(0.14), 61.9°(0.13), 63.5°(0.16), 65.9°(0.07), 69.1°(0.31), 69.9°(0.07), 71.2°(0.1), 84.1°(0.07).
Generate atomic s... | JVASP-48361 | 7.45 5.47 5.47
69 68 68
Co 0.841 0.649 0.670
Co 0.335 0.693 0.646
Co 0.665 0.354 0.307
Co 0.159 0.330 0.351
Co 0.500 0.989 0.011
Co -0.000 0.990 0.010
O -0.000 0.687 0.313
O 0.000 0.293 0.707
O 0.333 0.980 0.358
O 0.667 0.642 0.020
F 0.034 0.766 0.772
F 0.331 0.374 0.968
F 0.669 0.032 0.626
F 0.633 0.563 0.568
F 0.312 ... |
Below is a description of a material. | The chemical formula is: VF4.
The XRD pattern shows main peaks at: 19.8°(1.0), 24.5°(0.2), 29.3°(0.13), 31.3°(0.12), 35.6°(0.22), 40.4°(0.11), 43.4°(0.43), 50.2°(0.15), 58.6°(0.11), 60.8°(0.08), 68.5°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-47196 | 4.62 4.62 3.05
89 90 76
V 0.000 0.000 0.000
F 0.242 0.242 0.000
F 0.215 0.785 0.501
F 0.785 0.215 0.499
F 0.758 0.758 -0.000 |
Below is a description of a material. | The chemical formula is: ErCu4Au.
The XRD pattern shows main peaks at: 21.7°(0.16), 35.8°(0.63), 42.2°(1.0), 44.2°(0.14), 64.3°(0.23), 68.7°(0.3), 75.8°(0.22), 86.7°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-93852 | 5.02 5.02 5.02
60 60 60
Er 0.000 0.000 0.000
Cu 0.873 0.376 0.376
Cu 0.376 0.873 0.376
Cu 0.376 0.376 0.873
Cu 0.376 0.376 0.376
Au 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Al2OsPt.
The XRD pattern shows main peaks at: 28.4°(0.36), 29.9°(0.68), 41.7°(1.0), 42.8°(0.46), 52.2°(0.27), 58.7°(0.09), 62.2°(0.14), 67.3°(0.13), 69.7°(0.13), 70.5°(0.12), 75.3°(0.18), 77.7°(0.29).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-188462 | 4.22 4.22 3.15
90 90 90
Os 0.500 -0.000 0.500
Al 0.000 0.000 -0.000
Al 0.500 0.500 -0.000
Pt 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: CoSnO3.
The XRD pattern shows main peaks at: 22.8°(0.08), 23.4°(0.14), 32.9°(1.0), 33.5°(0.23), 46.6°(0.12), 47.8°(0.21), 53.6°(0.07), 58.6°(0.12), 59.0°(0.25), 59.5°(0.22), 69.0°(0.13), 79.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-47056 | 5.35 5.41 7.79
89 89 90
Co 0.025 0.986 0.750
Co 0.525 0.514 0.750
Co 0.475 0.486 0.250
Co 0.975 0.014 0.250
Sn 0.500 0.000 0.000
Sn 0.500 0.000 0.500
Sn 1.000 0.500 0.000
Sn -0.000 0.500 0.500
O 0.165 0.837 0.069
O 0.665 0.663 0.431
O 0.665 0.663 0.069
O 0.902 0.629 0.750
O 0.098 0.371 0.250
O 0.835 0.163 0.569
O 0.335... |
Below is a description of a material. | The chemical formula is: LiFe3O6.
The XRD pattern shows main peaks at: 18.2°(1.0), 37.8°(0.27), 39.3°(0.07), 45.0°(0.33), 49.0°(0.06), 58.4°(0.09), 64.0°(0.08), 67.1°(0.11), 70.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-106186 | 4.83 4.83 5.12
81 81 120
Li 0.000 0.000 0.000
Fe 0.500 0.500 0.500
Fe 0.171 0.829 0.500
Fe 0.829 0.171 0.500
O 0.426 0.098 0.710
O 0.098 0.426 0.710
O 0.773 0.773 0.704
O 0.574 0.902 0.290
O 0.227 0.227 0.296
O 0.902 0.574 0.290 |
Below is a description of a material. | The chemical formula is: Te4Mo2WSe2.
The XRD pattern shows main peaks at: 4.2°(0.75), 8.5°(0.22), 12.7°(0.91), 29.6°(0.59), 30.1°(0.16), 32.9°(0.14), 35.0°(0.68), 35.8°(1.0), 37.6°(0.1), 52.5°(0.58), 64.6°(0.11), 65.2°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-28469 | 3.49 3.49 21.01
85 90 120
Te 0.804 0.609 0.933
Te 0.588 0.175 0.584
Te 0.745 0.491 0.109
Te 0.528 0.056 0.761
Mo 0.442 0.883 0.021
Mo 0.667 0.334 0.347
W 0.224 0.449 0.673
Se 0.308 0.616 0.424
Se 0.360 0.720 0.269 |
Below is a description of a material. | The chemical formula is: LiF3.
The XRD pattern shows main peaks at: 24.5°(0.13), 33.5°(0.95), 34.0°(1.0), 45.1°(0.49), 47.6°(0.21), 51.7°(0.31), 53.3°(0.21), 58.9°(0.13), 60.0°(0.13), 62.3°(0.08), 65.8°(0.08), 66.7°(0.07), 70.5°(0.12), 71.6°(0.08).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-120282 | 3.82 4.06 3.64
50 79 93
Li 0.622 0.218 0.209
F 0.822 0.868 0.952
F 0.517 0.576 0.553
F 0.092 0.165 0.353 |
Below is a description of a material. | The chemical formula is: InCuPd2.
The XRD pattern shows main peaks at: 40.4°(1.0), 58.4°(0.15), 73.4°(0.3), 87.3°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-80074 | 4.47 4.47 4.47
60 60 60
In 0.750 0.750 0.750
Cu 0.250 0.250 0.250
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: TiO2.
The XRD pattern shows main peaks at: 25.1°(1.0), 36.6°(0.07), 37.3°(0.21), 38.3°(0.08), 47.8°(0.32), 53.3°(0.22), 54.7°(0.19), 62.2°(0.15), 68.0°(0.08), 69.9°(0.08), 74.3°(0.12), 82.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-8810 | 3.81 3.81 5.52
110 110 89
Ti 0.375 0.125 0.250
Ti 0.625 0.875 0.750
O 0.583 0.333 0.666
O 0.417 0.667 0.334
O 0.167 0.917 0.834
O 0.833 0.083 0.166 |
Below is a description of a material. | The chemical formula is: ThAs12Os4.
The XRD pattern shows main peaks at: 14.5°(0.12), 20.5°(0.32), 29.2°(1.0), 32.7°(0.92), 35.9°(0.1), 38.9°(0.53), 41.7°(0.18), 46.9°(0.5), 51.7°(0.85), 54.0°(0.37), 60.5°(0.1), 62.6°(0.06), 66.6°(0.05), 68.6°(0.29), 72.4°(0.1), 74.3°(0.14), 79.9°(0.09), 83.6°(0.05), 85.4°(0.09).
Gener... | JVASP-63295 | 7.50 7.50 7.50
109 109 109
Th 0.000 0.000 0.000
As 0.505 0.851 0.654
As 0.803 0.149 0.654
As 0.197 0.851 0.346
As 0.654 0.803 0.149
As 0.654 0.505 0.851
As 0.149 0.654 0.803
As 0.346 0.197 0.851
As 0.851 0.346 0.197
As 0.149 0.346 0.495
As 0.851 0.654 0.505
As 0.346 0.495 0.149
As 0.495 0.149 0.346
Os 0.000 0.500 -0.00... |
Below is a description of a material. | The chemical formula is: Zr2OsRu.
The XRD pattern shows main peaks at: 23.5°(0.08), 27.2°(0.06), 38.8°(1.0), 56.1°(0.18), 70.3°(0.36), 83.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38858 | 4.64 4.64 4.64
59 59 59
Zr 0.000 0.000 -0.000
Zr 0.500 0.500 0.500
Os 0.250 0.250 0.250
Ru 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: OsC3I2O3.
The XRD pattern shows main peaks at: 9.6°(0.31), 14.2°(1.0), 16.8°(0.26), 19.3°(0.15), 21.9°(0.26), 22.9°(0.1), 26.1°(0.22), 27.0°(0.21), 30.2°(0.73), 32.6°(0.32), 33.9°(0.06), 37.4°(0.12), 39.3°(0.14), 44.7°(0.2), 45.4°(0.25), 46.8°(0.12), 50.0°(0.09), 52.6°(0.07), 58.2°(0.1).
Genera... | JVASP-85463 | 6.72 6.72 9.64
75 75 70
Os 0.430 0.430 0.727
Os 0.570 0.570 0.273
C 0.585 0.219 0.865
C 0.744 0.744 0.279
C 0.219 0.585 0.865
C 0.415 0.781 0.135
C 0.256 0.256 0.721
C 0.781 0.415 0.135
I 0.742 0.258 0.500
I 0.681 0.681 0.737
I 0.258 0.742 0.500
I 0.319 0.319 0.263
O 0.910 0.313 0.056
O 0.313 0.910 0.056
O 0.849 0.849 ... |
Below is a description of a material. | The chemical formula is: MnNi3.
The XRD pattern shows main peaks at: 44.3°(1.0), 51.6°(0.47), 76.0°(0.26).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-126310 | 3.54 3.54 3.54
90 90 90
Mn 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: CaP.
The XRD pattern shows main peaks at: 23.3°(0.07), 28.1°(1.0), 31.3°(0.13), 39.4°(0.59), 41.0°(0.64), 50.4°(0.14), 53.7°(0.14), 58.1°(0.16), 66.9°(0.1), 73.6°(0.15), 80.0°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-9089 | 7.63 7.63 5.72
90 90 120
Ca 0.357 0.357 0.500
Ca 0.643 0.000 0.500
Ca 0.000 0.643 0.500
Ca 0.691 0.691 0.000
Ca 0.309 0.000 0.000
Ca 0.000 0.309 0.000
P 0.667 0.333 0.204
P 0.667 0.333 0.796
P 0.333 0.667 0.796
P 0.333 0.667 0.204
P 0.000 0.000 0.698
P 0.000 0.000 0.302 |
Below is a description of a material. | The chemical formula is: TaBePd.
The XRD pattern shows main peaks at: 24.5°(0.69), 41.1°(1.0), 43.1°(0.55), 50.2°(0.09), 61.1°(0.31), 68.3°(0.08), 73.5°(0.07), 77.7°(0.31), 79.1°(0.1), 84.0°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-186010 | 4.19 4.19 2.76
90 90 120
Ta 0.000 0.000 -0.000
Be 0.333 0.667 0.500
Pd 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: KFe4Sb12.
The XRD pattern shows main peaks at: 30.6°(1.0), 36.3°(0.42), 43.8°(0.19), 46.0°(0.09), 48.2°(0.16), 50.3°(0.23), 58.1°(0.14), 60.0°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-173740 | 8.01 8.01 8.01
109 109 109
K 0.000 0.000 0.000
Fe 0.500 0.500 0.500
Fe 0.500 0.000 0.000
Fe 0.000 0.500 0.000
Fe 0.000 0.000 0.500
Sb 0.838 0.664 0.502
Sb 0.162 0.336 0.498
Sb 0.162 0.664 0.826
Sb 0.838 0.336 0.174
Sb 0.664 0.502 0.838
Sb 0.336 0.498 0.162
Sb 0.664 0.826 0.162
Sb 0.336 0.174 0.838
Sb 0.502 0.838 0.664
... |
Below is a description of a material. | The chemical formula is: PuPd.
The XRD pattern shows main peaks at: 22.7°(0.15), 37.5°(1.0), 44.3°(0.09), 54.1°(0.18), 67.7°(0.37), 80.1°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18158 | 4.79 4.79 6.78
90 90 90
Pu 0.750 1.000 0.125
Pu 0.250 0.000 0.875
Pu 0.250 0.500 0.625
Pu 0.750 0.500 0.375
Pd 0.750 1.000 0.625
Pd 0.250 0.000 0.375
Pd 0.250 0.500 0.125
Pd 0.750 0.500 0.875 |
Below is a description of a material. | The chemical formula is: Li4MnCrO6.
The XRD pattern shows main peaks at: 18.8°(1.0), 20.8°(0.2), 21.7°(0.31), 24.2°(0.23), 28.2°(0.14), 32.9°(0.07), 36.9°(0.25), 44.6°(0.56), 48.9°(0.09), 58.8°(0.06), 64.7°(0.19), 65.6°(0.18), 82.8°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates ... | JVASP-146980 | 4.92 4.94 5.02
99 99 119
Li 0.003 0.506 0.001
Li 0.498 -0.002 0.501
Li 0.657 0.836 0.000
Li 0.340 0.161 0.001
Mn 0.833 0.665 0.500
Cr 0.164 0.330 0.500
O 0.780 0.280 0.269
O 0.224 0.726 0.732
O 0.423 0.569 0.273
O 0.931 0.075 0.723
O 0.576 0.433 0.724
O 0.068 0.922 0.276 |
Below is a description of a material. | The chemical formula is: Ho2Pt.
The XRD pattern shows main peaks at: 30.6°(0.74), 31.6°(0.29), 32.6°(0.22), 33.3°(1.0), 36.3°(0.66), 38.1°(0.61), 39.6°(0.12), 40.1°(0.12), 41.4°(0.14), 43.6°(0.21), 44.1°(0.24), 44.7°(0.26), 51.0°(0.12), 51.5°(0.11), 56.1°(0.15), 57.5°(0.11), 59.3°(0.15), 61.1°(0.15), 65.8°(0.12), 70.2°... | JVASP-144504 | 4.73 7.08 8.72
90 90 90
Ho 0.250 0.855 0.919
Ho 0.250 0.355 0.581
Ho 0.750 0.145 0.081
Ho 0.750 0.645 0.419
Ho 0.250 0.990 0.331
Ho 0.250 0.490 0.169
Ho 0.750 0.010 0.669
Ho 0.750 0.510 0.831
Pt 0.250 0.259 0.906
Pt 0.250 0.759 0.594
Pt 0.750 0.741 0.094
Pt 0.750 0.241 0.406 |
Below is a description of a material. | The chemical formula is: HF.
The XRD pattern shows main peaks at: 31.0°(0.53), 38.8°(0.79), 39.4°(0.86), 40.3°(1.0), 49.2°(0.32), 55.1°(0.09), 62.8°(0.12), 64.6°(0.1), 66.7°(0.1), 70.3°(0.09), 70.9°(0.06), 73.0°(0.13), 80.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom... | JVASP-118404 | 2.95 3.71 4.63
39 84 92
H 0.986 0.047 0.238
H 0.923 0.485 0.301
F 0.758 0.542 0.465
F 0.151 0.431 0.074 |
Below is a description of a material. | The chemical formula is: MgMnO2.
The XRD pattern shows main peaks at: 12.4°(0.28), 23.9°(0.07), 31.8°(0.07), 35.8°(0.5), 38.1°(0.06), 41.3°(0.55), 41.6°(1.0), 60.2°(0.47), 71.8°(0.06), 75.8°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-11042 | 3.06 7.52 7.56
70 90 90
Mg 0.762 0.948 0.198
Mg 0.262 0.072 0.830
Mg 0.262 0.321 0.075
Mg 0.762 0.699 0.954
Mn 0.262 0.825 0.580
Mn 0.262 0.573 0.321
Mn 0.762 0.447 0.707
Mn 0.762 0.195 0.449
O 0.262 0.315 0.584
O 0.262 0.573 0.839
O 0.762 0.447 0.189
O 0.762 0.705 0.444
O 0.762 0.947 0.715
O 0.262 0.828 0.071
O 0.262 ... |
Below is a description of a material. | The chemical formula is: Sr3BiSb.
The XRD pattern shows main peaks at: 20.5°(0.72), 25.2°(0.66), 29.2°(1.0), 36.0°(0.35), 41.8°(0.71), 47.0°(0.17), 49.4°(0.33), 51.8°(0.26), 56.3°(0.2), 60.5°(0.12), 64.6°(0.1), 66.6°(0.13), 68.6°(0.35), 76.3°(0.23), 80.0°(0.11), 81.8°(0.11), 87.3°(0.07).
Generate atomic structure descr... | JVASP-36486 | 6.12 6.12 6.12
90 90 90
Sr 0.000 0.500 0.500
Sr 0.500 0.000 0.500
Sr 0.500 0.500 0.000
Bi 0.000 0.000 0.000
Sb 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: NaBe2V.
The XRD pattern shows main peaks at: 18.8°(0.6), 25.3°(0.79), 28.0°(0.62), 38.1°(1.0), 39.7°(0.24), 41.0°(0.07), 44.2°(0.1), 47.6°(0.46), 49.3°(0.43), 51.9°(0.19), 56.2°(0.3), 57.9°(0.12), 60.0°(0.12), 64.1°(0.09), 67.3°(0.08), 72.4°(0.06), 74.4°(0.23), 78.1°(0.2), 81.4°(0.08), 88.8°(0.... | JVASP-71077 | 4.75 4.75 2.27
90 90 95
Na 0.500 -0.000 0.500
Be 0.000 0.000 0.000
Be 0.500 0.500 0.000
V -0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: TaSn.
The XRD pattern shows main peaks at: 26.1°(0.05), 37.2°(1.0), 53.7°(0.2), 67.2°(0.38), 79.4°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-128291 | 3.41 3.41 3.41
90 90 90
Ta 0.000 0.000 0.000
Sn 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: CaFe4S8.
The XRD pattern shows main peaks at: 13.8°(1.0), 31.4°(0.13), 36.4°(0.81), 45.6°(0.21), 49.4°(0.23), 55.3°(0.23), 57.3°(0.12), 62.1°(0.11), 68.0°(0.11), 77.3°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-57891 | 7.47 7.47 7.47
52 52 52
Ca 0.500 0.500 0.500
Fe 0.500 1.000 0.500
Fe 1.000 0.500 0.500
Fe 0.500 0.500 -0.000
Fe 0.000 0.000 0.000
S 0.771 0.264 0.771
S 0.229 0.229 0.736
S 0.229 0.736 0.229
S 0.736 0.229 0.229
S 0.267 0.267 0.267
S 0.733 0.733 0.733
S 0.264 0.771 0.771
S 0.771 0.771 0.264 |
Below is a description of a material. | The chemical formula is: Cd3Hg.
The XRD pattern shows main peaks at: 22.7°(0.11), 31.5°(0.61), 33.1°(0.42), 36.8°(1.0), 38.1°(0.67), 46.3°(0.31), 58.2°(0.11), 59.6°(0.23), 60.5°(0.18), 61.0°(0.14), 63.4°(0.06), 65.7°(0.07), 67.7°(0.13), 70.3°(0.19), 71.7°(0.2), 75.6°(0.08), 81.6°(0.07), 88.9°(0.13).
Generate atomic str... | JVASP-173607 | 6.08 6.08 5.68
90 90 117
Cd 0.180 0.322 0.250
Cd 0.678 0.820 0.250
Cd 0.177 0.823 0.250
Cd 0.820 0.678 0.750
Cd 0.322 0.180 0.750
Cd 0.823 0.177 0.750
Hg 0.320 0.680 0.750
Hg 0.680 0.320 0.250 |
Below is a description of a material. | The chemical formula is: CrTcW2.
The XRD pattern shows main peaks at: 29.0°(0.23), 41.4°(1.0), 51.4°(0.07), 60.1°(0.17), 68.0°(0.08), 75.6°(0.38).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-188071 | 4.36 4.36 4.36
60 60 60
Cr -0.000 -0.000 -0.000
Tc 0.500 0.500 0.500
W 0.250 0.250 0.250
W 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: U2PS.
The XRD pattern shows main peaks at: 27.9°(1.0), 32.4°(0.87), 46.4°(0.7), 55.0°(0.48), 57.7°(0.25), 67.7°(0.11), 74.8°(0.22), 77.1°(0.33), 86.1°(0.26).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-99443 | 3.91 3.91 5.53
90 90 90
U 0.000 0.000 0.500
U 0.500 0.500 0.000
P 0.000 0.000 0.000
S 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: BeSnBr.
The XRD pattern shows main peaks at: 10.9°(0.13), 21.8°(0.67), 26.6°(1.0), 28.8°(0.06), 33.0°(0.06), 34.7°(0.88), 38.0°(0.4), 42.9°(0.11), 44.3°(0.44), 51.2°(0.07), 52.6°(0.23), 54.9°(0.13), 59.8°(0.22), 62.0°(0.2), 63.5°(0.06), 66.6°(0.25), 73.2°(0.09), 79.5°(0.15), 85.4°(0.07), 88.8°(... | JVASP-134017 | 3.35 3.35 8.14
90 90 90
Be 0.000 0.000 0.366
Sn 0.000 0.000 0.065
Br 0.000 0.000 0.605 |
Below is a description of a material. | The chemical formula is: Ba2HoCu3O6.
The XRD pattern shows main peaks at: 7.3°(0.46), 22.1°(0.09), 23.0°(0.13), 32.1°(1.0), 32.7°(0.62), 37.8°(0.24), 39.8°(0.15), 44.7°(0.06), 46.9°(0.31), 58.0°(0.37), 61.8°(0.11), 68.5°(0.09), 78.0°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates... | JVASP-54489 | 3.87 3.87 12.07
90 90 90
Ba 0.500 0.500 0.802
Ba 0.500 0.500 0.198
Ho 0.500 0.500 0.500
Cu 0.000 0.000 0.370
Cu 0.000 0.000 0.630
Cu 0.000 0.000 -0.000
O 0.500 0.000 0.382
O 0.000 0.000 0.150
O 0.500 0.000 0.618
O 0.000 0.500 0.618
O 0.000 0.500 0.382
O 0.000 0.000 0.850 |
Below is a description of a material. | The chemical formula is: Ta2W.
The XRD pattern shows main peaks at: 39.0°(1.0), 55.9°(0.08), 56.6°(0.15), 70.4°(0.17), 70.8°(0.35), 83.6°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-192993 | 3.25 3.25 5.44
107 107 89
W 0.500 0.500 -0.000
Ta 0.161 0.161 0.322
Ta 0.839 0.839 0.678 |
Below is a description of a material. | The chemical formula is: N.
The XRD pattern shows main peaks at: 50.3°(1.0), 58.8°(0.4), 87.9°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-78343 | 2.22 2.22 2.22
60 60 60
N 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: SnH5CI3N2.
The XRD pattern shows main peaks at: 13.7°(0.5), 14.2°(0.7), 24.1°(0.38), 24.7°(0.42), 27.6°(0.47), 28.6°(1.0), 31.2°(0.39), 31.8°(0.36), 32.4°(0.12), 40.2°(0.82), 41.5°(0.19), 42.5°(0.2), 43.1°(0.17), 48.6°(0.11), 49.5°(0.15), 50.6°(0.18), 51.6°(0.11), 65.0°(0.16), 66.5°(0.14), 74.8... | JVASP-121405 | 6.25 6.25 6.46
90 90 91
Sn 0.627 0.373 0.500
H 0.267 0.733 0.193
H 0.267 0.733 0.807
H 0.091 0.909 0.311
H 0.091 0.909 0.689
H 0.963 0.037 0.000
C 0.085 0.915 0.000
I 0.648 0.874 0.500
I 0.126 0.352 0.500
I 0.600 0.400 0.000
N 0.154 0.846 0.179
N 0.154 0.846 0.821 |
Below is a description of a material. | The chemical formula is: BeTl2Co.
The XRD pattern shows main peaks at: 11.0°(0.11), 22.0°(0.25), 31.1°(1.0), 33.3°(0.27), 36.7°(0.46), 41.5°(0.38), 44.7°(0.14), 47.5°(0.14), 54.3°(0.38), 60.2°(0.13), 64.9°(0.05), 69.3°(0.21), 70.5°(0.13), 72.6°(0.13), 78.0°(0.06), 85.4°(0.12), 87.6°(0.06).
Generate atomic structure des... | JVASP-71586 | 3.08 3.08 8.08
90 90 90
Be 0.000 0.000 0.597
Tl 0.000 0.000 0.931
Tl 0.500 0.500 0.312
Co 0.500 0.500 0.660 |
Below is a description of a material. | The chemical formula is: CuAu3.
The XRD pattern shows main peaks at: 26.1°(0.14), 36.5°(0.24), 38.0°(0.28), 41.3°(1.0), 53.7°(0.16), 65.7°(0.17), 70.9°(0.21), 78.5°(0.19), 80.6°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109036 | 5.69 5.69 4.74
90 90 120
Cu 0.333 0.667 0.750
Cu 0.667 0.333 0.250
Au 0.169 0.339 0.250
Au 0.661 0.831 0.250
Au 0.169 0.831 0.250
Au 0.831 0.661 0.750
Au 0.339 0.169 0.750
Au 0.831 0.169 0.750 |
Below is a description of a material. | The chemical formula is: LuSnRh.
The XRD pattern shows main peaks at: 34.0°(1.0), 36.3°(0.37), 36.7°(0.69), 41.4°(0.42), 44.1°(0.17), 49.4°(0.2), 50.3°(0.15), 56.5°(0.14), 62.9°(0.16), 66.4°(0.21), 67.4°(0.3), 73.2°(0.09), 77.4°(0.12), 82.5°(0.09).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-90237 | 3.69 7.55 7.55
119 90 90
Lu 0.500 0.599 -0.000
Lu 0.500 0.401 0.401
Lu 0.500 1.000 0.599
Sn 0.000 0.268 0.000
Sn 0.000 0.732 0.732
Sn 0.000 1.000 0.268
Rh 0.000 0.333 0.667
Rh 0.000 0.667 0.333
Rh 0.500 1.000 -0.000 |
Below is a description of a material. | The chemical formula is: Sr2SnTe2F2.
The XRD pattern shows main peaks at: 20.7°(0.14), 22.4°(0.43), 26.8°(1.0), 29.4°(0.25), 30.7°(0.15), 32.9°(0.65), 34.1°(0.81), 40.1°(0.2), 42.1°(0.49), 42.8°(0.13), 48.1°(0.16), 50.6°(0.34), 52.8°(0.1), 54.5°(0.31), 59.6°(0.12), 61.1°(0.17), 61.6°(0.18), 65.8°(0.1), 71.9°(0.17), 77.... | JVASP-155574 | 4.29 4.29 10.56
90 90 90
Sr 0.000 0.500 0.373
Sr 0.500 0.000 0.627
Sn 0.000 0.000 0.000
Te 0.500 0.000 0.212
Te 0.000 0.500 0.788
F 0.000 0.000 0.500
F 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: NiGeN2.
The XRD pattern shows main peaks at: 32.4°(0.37), 33.3°(0.24), 34.7°(0.46), 36.9°(1.0), 37.7°(0.4), 48.2°(0.15), 48.9°(0.11), 57.3°(0.13), 58.9°(0.24), 63.7°(0.3), 64.2°(0.12), 68.7°(0.11), 70.3°(0.22), 72.6°(0.08).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-117235 | 5.38 6.44 5.16
90 90 90
Ni 0.576 0.877 0.997
Ni 0.424 0.123 0.497
Ni 0.924 0.377 0.497
Ni 0.076 0.623 0.997
Ge 0.578 0.376 0.998
Ge 0.422 0.624 0.498
Ge 0.922 0.876 0.498
Ge 0.078 0.124 0.998
N 0.573 0.385 0.364
N 0.427 0.615 0.864
N 0.927 0.885 0.864
N 0.073 0.115 0.364
N 0.592 0.863 0.382
N 0.408 0.137 0.882
N 0.908 ... |
Below is a description of a material. | The chemical formula is: Li5MnO3F.
The XRD pattern shows main peaks at: 19.1°(0.59), 23.4°(1.0), 27.1°(0.4), 33.2°(0.46), 33.7°(0.27), 35.9°(0.35), 43.4°(0.2), 45.6°(0.25), 46.2°(0.11), 55.6°(0.34), 56.3°(0.33).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-48169 | 4.65 6.59 6.56
90 89 89
Li 0.965 0.308 0.249
Li 0.985 0.725 0.675
Li 0.958 0.007 0.474
Li 0.468 0.045 0.471
Li 0.515 0.225 0.775
Li 0.479 0.802 0.748
Li 0.535 0.808 0.201
Li 0.542 0.507 0.976
Li 0.032 0.545 0.979
Li 0.021 0.302 0.701
Mn 0.966 0.012 0.966
Mn 0.534 0.512 0.484
O 0.813 0.293 0.973
O 0.745 0.255 0.494
O 0.... |
Below is a description of a material. | The chemical formula is: AlVO3.
The XRD pattern shows main peaks at: 14.8°(0.17), 29.8°(0.47), 34.0°(1.0), 36.5°(0.16), 45.2°(0.07), 50.9°(0.32), 59.2°(0.39), 67.7°(0.24), 70.0°(0.09), 81.8°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-11275 | 3.12 3.12 11.98
90 90 120
Al 0.000 0.000 0.500
Al 0.000 0.000 0.000
V 0.667 0.333 0.750
V 0.333 0.667 0.250
O 0.333 0.667 0.423
O 0.667 0.333 0.923
O 0.667 0.333 0.577
O 0.333 0.667 0.077
O 0.000 0.000 0.250
O 0.000 0.000 0.750 |
Below is a description of a material. | The chemical formula is: LiH2IO.
The XRD pattern shows main peaks at: 20.4°(0.29), 21.3°(0.6), 28.2°(0.27), 29.7°(1.0), 32.2°(0.18), 35.1°(0.2), 38.4°(0.16), 41.6°(0.1), 43.3°(0.18), 46.1°(0.08), 47.2°(0.16), 48.4°(0.13), 50.9°(0.26), 53.5°(0.08), 55.8°(0.15), 61.6°(0.12), 63.8°(0.07), 68.6°(0.08), 71.1°(0.07), 72.1°(0... | JVASP-111242 | 4.34 5.57 6.32
90 90 90
Li 0.500 0.000 0.500
Li 0.500 0.000 0.000
H 0.678 0.346 0.750
H 0.322 0.346 0.750
H 0.678 0.654 0.250
H 0.322 0.654 0.250
I 0.000 0.741 0.750
I 0.000 0.259 0.250
O 0.500 0.235 0.750
O 0.500 0.765 0.250 |
Below is a description of a material. | The chemical formula is: Tb3Nd.
The XRD pattern shows main peaks at: 28.6°(0.23), 31.3°(0.25), 32.7°(1.0), 42.9°(0.15), 50.7°(0.2), 56.6°(0.21), 60.8°(0.23), 61.6°(0.15), 79.4°(0.08), 87.1°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38900 | 7.20 7.20 5.71
90 90 120
Tb 0.166 0.331 0.750
Tb 0.669 0.834 0.750
Tb 0.834 0.166 0.250
Tb 0.834 0.669 0.250
Tb 0.331 0.166 0.250
Tb 0.166 0.834 0.750
Nd 0.667 0.333 0.750
Nd 0.333 0.667 0.250 |
Below is a description of a material. | The chemical formula is: LiHfGa2.
The XRD pattern shows main peaks at: 21.7°(0.63), 31.6°(0.47), 38.6°(1.0), 44.3°(0.33), 46.2°(0.16), 49.8°(0.14), 51.6°(0.13), 55.4°(0.2), 64.4°(0.11), 65.9°(0.22), 70.3°(0.1), 77.7°(0.26), 80.5°(0.12), 82.8°(0.1).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-190929 | 3.93 4.09 4.09
90 90 90
Hf 0.500 0.000 0.000
Ga -0.000 -0.000 0.500
Ga 0.000 0.500 0.000
Li 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ba4SbP.
The XRD pattern shows main peaks at: 15.9°(0.31), 26.0°(0.12), 30.6°(1.0), 32.0°(0.6), 37.2°(0.14), 40.6°(0.09), 45.9°(0.05), 48.9°(0.38), 53.6°(0.33), 56.2°(0.07), 63.0°(0.13), 63.8°(0.26), 75.4°(0.22), 79.2°(0.05), 87.2°(0.07), 88.0°(0.05).
Generate atomic structure description with l... | JVASP-66319 | 6.84 6.84 6.84
60 60 60
Ba 0.126 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.126 0.625
Ba 0.625 0.625 0.126
Sb 0.000 0.000 0.000
P 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: NaZr2O3.
The XRD pattern shows main peaks at: 11.0°(0.76), 22.1°(0.06), 31.8°(0.11), 33.8°(0.61), 39.1°(1.0), 46.9°(0.11), 56.3°(0.27), 56.7°(0.27), 67.1°(0.13), 67.5°(0.17), 71.1°(0.15), 84.1°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-137090 | 3.24 3.24 8.03
90 90 120
Na 0.000 0.000 0.500
Zr 0.667 0.333 0.155
Zr 0.333 0.667 0.845
O 0.667 0.333 0.691
O 0.000 0.000 0.000
O 0.333 0.667 0.309 |
Below is a description of a material. | The chemical formula is: TbAs.
The XRD pattern shows main peaks at: 26.4°(0.21), 30.6°(1.0), 43.9°(0.77), 52.0°(0.09), 54.5°(0.26), 63.8°(0.13), 72.4°(0.35), 80.6°(0.24).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14993 | 4.13 4.13 4.13
60 60 60
Tb 0.500 0.500 0.500
As 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba2YCo3O8.
The XRD pattern shows main peaks at: 23.0°(0.08), 32.6°(1.0), 40.3°(0.15), 47.0°(0.25), 58.4°(0.34), 68.7°(0.08), 78.2°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-122496 | 3.86 3.86 11.71
90 90 90
Ba 0.500 0.500 0.172
Ba 0.500 0.500 0.828
Y 0.500 0.500 0.500
Co 0.000 0.000 0.348
Co -0.000 0.000 0.000
Co -0.000 1.000 0.652
O 0.000 0.500 0.380
O 0.500 0.000 0.380
O 0.500 -0.000 0.000
O 1.000 0.000 0.186
O -0.000 0.500 0.620
O 0.500 1.000 0.620
O 1.000 -0.000 0.814
O 0.000 0.500 0.000 |
Below is a description of a material. | The chemical formula is: BSe2.
The XRD pattern shows main peaks at: 13.4°(0.09), 23.2°(1.0), 27.0°(0.55), 31.8°(0.38), 32.6°(0.35), 35.9°(0.54), 39.8°(0.41), 40.4°(0.41), 47.5°(0.15), 50.3°(0.11), 51.8°(0.11), 55.5°(0.19), 56.1°(0.15), 57.5°(0.16), 58.3°(0.13), 58.8°(0.13), 61.1°(0.1), 65.6°(0.1), 71.6°(0.09), 72.9°(0.... | JVASP-119924 | 3.07 3.83 7.21
90 66 90
B 0.333 0.000 0.098
Se 0.004 0.000 -0.084
Se 0.063 0.000 0.386 |
Below is a description of a material. | The chemical formula is: CrSe3.
The XRD pattern shows main peaks at: 14.5°(0.22), 23.1°(0.1), 28.6°(0.66), 29.8°(0.11), 31.0°(1.0), 32.3°(0.34), 35.4°(0.09), 42.8°(0.3), 44.5°(0.27), 45.0°(0.52), 45.7°(0.48), 52.1°(0.44), 56.5°(0.17), 61.7°(0.1), 63.6°(0.09), 64.5°(0.13), 66.6°(0.08), 67.7°(0.11), 73.4°(0.11), 74.6°(0.... | JVASP-181406 | 4.55 6.48 3.26
104 69 106
Cr 0.314 0.423 0.986
Se 0.000 0.044 0.954
Se 0.360 0.708 0.605
Se 0.703 0.353 0.257 |
Below is a description of a material. | The chemical formula is: AuF2.
The XRD pattern shows main peaks at: 21.1°(1.0), 22.4°(0.98), 30.4°(0.62), 31.0°(0.56), 37.4°(0.52), 38.1°(0.49), 43.1°(0.25), 44.0°(0.46), 45.7°(0.2), 49.1°(0.25), 50.9°(0.23), 53.7°(0.24), 55.9°(0.21), 58.9°(0.27), 60.5°(0.27), 64.6°(0.14), 72.2°(0.12), 73.1°(0.21), 79.6°(0.19), 85.5°(0... | JVASP-138194 | 4.20 2.94 3.97
90 89 90
Au 0.633 0.000 -0.033
F -0.367 0.000 -0.533
F 0.133 0.000 0.967 |
Below is a description of a material. | The chemical formula is: ScC.
The XRD pattern shows main peaks at: 30.1°(0.27), 32.2°(0.93), 35.7°(0.07), 44.6°(1.0), 57.4°(0.28), 62.6°(0.06), 66.2°(0.16), 67.4°(0.09), 72.1°(0.15), 75.5°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37098 | 3.21 3.21 5.94
90 90 119
Sc 0.000 0.000 0.500
Sc 0.000 0.000 0.000
C 0.333 0.667 0.250
C 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: Ta5Ge3B.
The XRD pattern shows main peaks at: 26.7°(0.14), 28.5°(0.16), 33.3°(0.08), 35.5°(0.43), 36.0°(0.28), 39.4°(1.0), 40.5°(0.37), 40.9°(0.79), 58.9°(0.22), 63.7°(0.37), 65.8°(0.22), 70.0°(0.08), 80.1°(0.11), 84.1°(0.1).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-166264 | 5.37 7.72 7.72
120 90 90
Ta 0.500 0.333 0.667
Ta 0.500 0.667 0.333
Ta 0.000 0.667 0.333
Ta 0.000 0.333 0.667
Ta 0.750 0.243 -0.000
Ta 0.750 0.757 0.757
Ta 0.750 0.000 0.243
Ta 0.250 0.757 0.000
Ta 0.250 0.243 0.243
Ta 0.250 1.000 0.757
Ge 0.750 0.599 -0.000
Ge 0.750 0.401 0.401
Ge 0.750 0.000 0.599
Ge 0.250 0.401 0.000... |
Below is a description of a material. | The chemical formula is: HfNbFeTc.
The XRD pattern shows main peaks at: 24.4°(0.11), 28.2°(0.09), 40.4°(1.0), 58.4°(0.18), 73.4°(0.35), 87.2°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-189211 | 4.47 4.47 4.47
60 60 60
Nb 0.000 -0.000 0.000
Hf 0.500 0.500 0.500
Tc 0.250 0.250 0.250
Fe 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Ba4ZrTi.
The XRD pattern shows main peaks at: 15.6°(0.34), 25.5°(0.12), 30.0°(1.0), 31.4°(0.68), 36.4°(0.17), 39.8°(0.1), 45.0°(0.05), 47.9°(0.39), 52.5°(0.37), 55.1°(0.08), 61.7°(0.13), 62.5°(0.26), 73.8°(0.24), 77.4°(0.06), 85.2°(0.08), 85.9°(0.06).
Generate atomic structure description with ... | JVASP-64185 | 6.98 6.98 6.98
60 60 60
Ba 0.125 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.125 0.625
Ba 0.625 0.625 0.125
Zr 0.000 0.000 0.000
Ti 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Sr2HoRuO6.
The XRD pattern shows main peaks at: 21.7°(0.15), 30.9°(1.0), 44.2°(0.37), 54.8°(0.34), 64.5°(0.11), 73.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-167024 | 5.78 5.82 8.19
90 90 90
Sr 0.008 0.035 0.249
Sr 0.492 0.535 0.251
Sr 0.508 0.465 0.749
Sr 0.992 0.965 0.751
Ho 0.000 0.500 0.500
Ho 0.500 -0.000 -0.000
Ru 0.500 -0.000 0.500
Ru 0.000 0.500 -0.000
O 0.427 0.017 0.734
O 0.073 0.517 0.766
O 0.573 0.983 0.266
O 0.927 0.483 0.234
O 0.697 0.728 0.540
O 0.803 0.228 0.960
O 0.... |
Below is a description of a material. | The chemical formula is: Fe4Se3Br.
The XRD pattern shows main peaks at: 16.1°(0.58), 29.1°(1.0), 38.2°(0.29), 48.1°(0.76), 49.4°(0.35), 52.3°(0.1), 56.0°(0.15), 58.4°(0.27), 68.3°(0.06), 72.4°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-101723 | 6.62 6.62 6.62
133 133 67
Fe 0.249 0.249 0.497
Fe 0.752 0.752 0.503
Fe 0.249 0.752 -0.000
Fe 0.752 0.249 -0.000
Se 0.873 0.873 0.000
Se 0.627 0.127 0.500
Se 0.127 0.627 0.500
Br 0.372 0.372 0.000 |
Below is a description of a material. | The chemical formula is: AcAgHg2.
The XRD pattern shows main peaks at: 20.5°(0.05), 33.8°(1.0), 48.5°(0.2), 60.4°(0.41), 71.0°(0.13), 81.0°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-42097 | 5.31 5.31 5.31
60 60 60
Ac 0.250 0.250 0.250
Ag 0.750 0.750 0.750
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: HoMgIn.
The XRD pattern shows main peaks at: 13.7°(0.12), 19.2°(0.13), 23.8°(0.17), 27.6°(0.26), 30.8°(0.47), 33.8°(1.0), 36.8°(0.15), 38.9°(0.22), 41.8°(0.21), 48.3°(0.11), 48.8°(0.12), 50.9°(0.14), 54.9°(0.18), 58.5°(0.09), 64.1°(0.1), 65.9°(0.12), 67.2°(0.13).
Generate atomic structure descr... | JVASP-17742 | 7.47 7.47 4.63
90 90 120
Ho -0.000 0.566 0.000
Ho 0.434 0.434 0.000
Ho 0.566 -0.000 0.000
Mg 0.758 0.758 0.500
Mg 0.242 0.000 0.500
Mg 0.000 0.242 0.500
In 0.667 0.333 0.500
In 0.000 0.000 0.000
In 0.333 0.667 0.500 |
Below is a description of a material. | The chemical formula is: PrAgAs2.
The XRD pattern shows main peaks at: 8.3°(0.15), 23.2°(0.08), 27.5°(0.1), 35.2°(1.0), 44.0°(0.14), 44.3°(0.17), 64.2°(0.09), 75.1°(0.08), 75.7°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-20983 | 4.09 4.12 21.29
90 90 90
Pr 0.250 0.774 0.616
Pr 0.750 0.226 0.384
Pr 0.750 0.274 0.884
Pr 0.250 0.726 0.116
Ag 0.250 0.224 0.250
Ag 0.750 0.724 0.250
Ag 0.750 0.776 0.750
Ag 0.250 0.276 0.750
As 0.250 0.775 0.839
As 0.750 0.225 0.161
As 0.750 0.275 0.661
As 0.250 0.725 0.339
As 0.250 0.298 0.502
As 0.250 0.202 0.002
A... |
Below is a description of a material. | The chemical formula is: MnCrSi2.
The XRD pattern shows main peaks at: 27.6°(0.25), 33.9°(0.18), 39.3°(0.06), 44.3°(1.0), 48.8°(0.56), 68.0°(0.1), 78.2°(0.21), 84.4°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-100649 | 4.56 4.59 4.59
89 90 90
Mn 0.363 0.862 0.385
Mn 0.863 0.138 0.615
Cr 0.636 0.633 0.891
Cr 0.136 0.367 0.109
Si 0.346 0.343 0.591
Si 0.846 0.657 0.409
Si 0.655 0.149 0.097
Si 0.155 0.851 0.903 |
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