instruction stringclasses 1
value | input stringlengths 172 435 | id stringlengths 7 12 | output stringlengths 43 2.84k |
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Below is a description of a material. | The chemical formula is: SbSBr3F6.
The XRD pattern shows main peaks at: 17.2°(0.15), 19.6°(0.19), 20.5°(0.81), 22.1°(0.29), 23.3°(0.19), 25.3°(0.59), 26.0°(0.26), 26.7°(1.0), 28.2°(0.17), 30.6°(0.49), 31.7°(0.11), 32.5°(0.23), 33.0°(0.15), 39.9°(0.2), 41.2°(0.23), 41.6°(0.16), 43.7°(0.12), 44.1°(0.13), 45.9°(0.11), 47.... | JVASP-97448 | 8.04 9.04 12.55
90 90 90
Sb 0.314 0.966 0.185
Sb 0.686 0.466 0.315
Sb 0.186 0.034 0.685
Sb 0.814 0.534 0.815
S 0.645 0.025 0.476
S 0.355 0.525 0.024
S 0.145 0.475 0.524
S 0.855 0.975 0.976
Br 0.209 0.315 0.399
Br 0.709 0.185 0.601
Br 0.640 0.813 0.562
Br 0.791 0.815 0.101
Br 0.133 0.504 0.128
Br 0.860 0.187 0.062
Br 0.... |
Below is a description of a material. | The chemical formula is: LaBeCl4.
The XRD pattern shows main peaks at: 18.6°(0.4), 21.5°(0.4), 30.5°(0.41), 36.0°(1.0), 37.6°(0.28), 47.9°(0.12), 49.2°(0.19), 54.3°(0.16), 57.9°(0.31), 63.6°(0.17), 66.8°(0.08), 67.9°(0.09), 72.1°(0.06), 75.3°(0.1), 76.3°(0.1), 88.3°(0.08).
Generate atomic structure description with lat... | JVASP-65124 | 5.86 5.86 5.86
60 60 60
La 0.250 0.250 0.250
Be 0.000 0.000 0.000
Cl 0.126 0.625 0.625
Cl 0.625 0.625 0.625
Cl 0.625 0.126 0.625
Cl 0.625 0.625 0.126 |
Below is a description of a material. | The chemical formula is: Ba2VP2O11.
The XRD pattern shows main peaks at: 13.2°(0.48), 17.2°(0.15), 19.1°(0.17), 19.7°(0.29), 20.3°(0.21), 22.0°(0.2), 24.3°(0.22), 26.4°(1.0), 28.1°(0.86), 31.9°(0.65), 32.8°(0.21), 34.9°(0.35), 35.7°(0.28), 37.2°(0.16), 40.3°(0.37), 41.7°(0.15), 42.2°(0.23), 44.2°(0.2), 45.9°(0.24), 48.... | JVASP-88376 | 5.15 8.74 10.49
90 90 90
Ba 0.973 0.983 0.947
Ba 0.027 0.483 0.053
Ba -0.006 0.344 0.614
Ba 0.006 0.844 0.386
V 0.560 0.003 0.673
V 0.440 0.503 0.327
P 0.530 0.645 0.591
P 0.470 0.145 0.409
P 0.498 0.290 0.853
P 0.502 0.790 0.147
O 0.643 0.948 0.151
O 0.763 0.132 0.420
O 0.237 0.632 0.580
O 0.346 0.068 0.289
O 0.654 0.... |
Below is a description of a material. | The chemical formula is: Ba3Si4.
The XRD pattern shows main peaks at: 20.8°(0.25), 23.2°(0.13), 24.4°(0.24), 24.8°(0.48), 25.7°(1.0), 26.9°(0.18), 27.7°(0.4), 29.5°(0.56), 30.5°(0.14), 32.2°(0.45), 33.2°(0.31), 33.6°(0.22), 37.4°(0.13), 38.4°(0.21), 44.5°(0.16), 45.0°(0.33), 45.3°(0.32), 47.5°(0.32), 50.0°(0.21), 58.7°... | JVASP-98197 | 8.57 8.57 11.87
90 90 90
Ba 0.335 0.335 0.000
Ba 0.835 0.165 0.500
Ba 0.665 0.665 0.000
Ba 0.000 0.000 0.169
Ba 0.500 0.500 0.669
Ba 0.500 0.500 0.331
Ba 0.000 0.000 0.831
Ba 0.000 0.500 0.250
Ba 0.000 0.500 0.750
Ba 0.500 0.000 0.250
Ba 0.500 0.000 0.750
Ba 0.165 0.835 0.500
Si 0.401 0.199 0.500
Si 0.801 0.599 0.500
S... |
Below is a description of a material. | The chemical formula is: Ce6B2C3Br3.
The XRD pattern shows main peaks at: 26.2°(0.37), 26.9°(0.28), 28.3°(0.3), 29.1°(0.92), 30.3°(0.17), 31.2°(0.32), 32.1°(1.0), 33.5°(0.45), 34.5°(0.35), 34.8°(0.46), 36.2°(0.57), 40.4°(0.19), 43.7°(0.32), 44.1°(0.24), 49.7°(0.28), 51.3°(0.3), 53.8°(0.16), 58.6°(0.29), 61.5°(0.21), 61... | JVASP-86281 | 3.67 8.57 10.11
114 90 90
Ce 0.000 0.289 0.484
Ce 0.500 0.939 0.158
Ce 0.500 0.369 0.219
Ce 0.000 0.711 0.516
Ce 0.500 0.061 0.842
Ce 0.500 0.631 0.781
B 0.000 0.102 0.064
B 0.000 0.898 0.936
C 0.000 0.164 0.229
C 0.000 0.836 0.771
C 0.500 0.500 0.500
Br 0.000 0.353 0.815
Br 0.500 -0.000 0.500
Br 0.000 0.647 0.185 |
Below is a description of a material. | The chemical formula is: Ba4CrBr.
The XRD pattern shows main peaks at: 14.8°(0.33), 24.3°(0.1), 28.5°(1.0), 29.8°(0.64), 34.6°(0.17), 37.8°(0.1), 45.4°(0.37), 49.7°(0.36), 52.1°(0.08), 58.3°(0.13), 59.0°(0.26), 69.6°(0.22), 72.9°(0.06), 80.1°(0.07), 80.7°(0.06).
Generate atomic structure description with lattice length... | JVASP-64411 | 7.34 7.34 7.34
60 60 60
Ba 0.122 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.122 0.626
Ba 0.626 0.626 0.122
Cr 0.000 0.000 0.000
Br 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: HfAsRu.
The XRD pattern shows main peaks at: 31.3°(0.14), 35.6°(1.0), 39.0°(0.84), 41.8°(0.46), 46.4°(0.25), 47.7°(0.15), 58.2°(0.15), 63.3°(0.26), 64.3°(0.25), 68.8°(0.11), 76.7°(0.2), 77.5°(0.12), 79.0°(0.1), 81.1°(0.11).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-89908 | 3.91 6.60 6.60
119 90 90
Hf 0.500 0.582 0.000
Hf 0.500 0.418 0.418
Hf 0.500 -0.000 0.582
As 0.000 0.333 0.667
As 0.000 0.667 0.333
As 0.500 -0.000 -0.000
Ru 0.000 0.246 0.000
Ru 0.000 0.754 0.754
Ru 0.000 1.000 0.246 |
Below is a description of a material. | The chemical formula is: Ba4SnCl.
The XRD pattern shows main peaks at: 15.4°(0.3), 25.2°(0.14), 29.7°(1.0), 31.0°(0.61), 36.0°(0.14), 39.3°(0.09), 44.4°(0.06), 47.3°(0.38), 51.8°(0.35), 54.3°(0.07), 60.8°(0.14), 61.6°(0.26), 72.7°(0.24), 76.3°(0.05), 83.9°(0.08), 84.6°(0.05).
Generate atomic structure description with ... | JVASP-64706 | 7.06 7.06 7.06
60 60 60
Ba 0.123 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.123 0.626
Ba 0.626 0.626 0.123
Sn 0.000 0.000 0.000
Cl 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ti4H5.
The XRD pattern shows main peaks at: 35.9°(1.0), 39.3°(0.18), 42.8°(0.28), 59.5°(0.22), 62.1°(0.09), 69.1°(0.12), 73.8°(0.21), 76.0°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90121 | 4.23 4.23 4.58
90 90 90
Ti 0.243 0.257 0.254
Ti 0.757 0.743 0.254
Ti 0.757 0.257 0.746
Ti 0.243 0.743 0.746
H 0.000 0.000 0.000
H 0.000 0.000 0.500
H 0.500 0.500 0.000
H 0.500 0.500 0.500
H 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4ScCu.
The XRD pattern shows main peaks at: 15.1°(0.43), 24.8°(0.08), 29.2°(1.0), 30.5°(0.68), 35.4°(0.21), 38.7°(0.13), 46.5°(0.36), 50.9°(0.36), 53.4°(0.1), 59.8°(0.12), 60.5°(0.28), 63.5°(0.05), 65.7°(0.06), 71.4°(0.22), 74.9°(0.05), 82.3°(0.07), 83.0°(0.06).
Generate atomic structure desc... | JVASP-64840 | 7.18 7.18 7.18
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
Sc 0.000 0.000 0.000
Cu 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: LiDyP4O12.
The XRD pattern shows main peaks at: 13.4°(0.43), 15.7°(0.49), 20.7°(1.0), 23.1°(0.63), 23.6°(0.2), 27.9°(0.32), 28.8°(0.14), 30.9°(0.23), 31.5°(0.2), 33.1°(0.46), 34.6°(0.16), 39.1°(0.14), 39.7°(0.09), 40.3°(0.07), 41.5°(0.1), 48.1°(0.12).
Generate atomic structure description with ... | JVASP-97516 | 7.02 8.85 8.86
65 66 66
Li 0.206 0.750 0.250
Li 0.794 0.250 0.750
Dy 0.703 0.750 0.250
Dy 0.297 0.250 0.750
P 0.915 0.115 0.160
P 0.190 0.385 0.340
P 0.085 0.885 0.840
P 0.810 0.615 0.660
P 0.503 0.196 0.097
P 0.796 0.304 0.403
P 0.497 0.804 0.903
P 0.204 0.696 0.597
O 0.746 0.473 0.265
O 0.967 0.737 0.578
O 0.282 0.76... |
Below is a description of a material. | The chemical formula is: Ba2SiO4.
The XRD pattern shows main peaks at: 21.0°(0.23), 25.9°(0.8), 28.1°(0.21), 28.6°(0.19), 29.4°(1.0), 30.2°(0.88), 30.6°(0.69), 35.3°(0.18), 36.7°(0.37), 37.4°(0.2), 40.0°(0.24), 42.4°(0.2), 42.9°(0.28), 45.7°(0.16), 47.4°(0.18), 48.5°(0.23), 51.6°(0.23), 53.2°(0.35), 54.2°(0.16), 56.0°(... | JVASP-98461 | 5.84 7.57 10.30
90 90 90
Ba 0.750 0.840 0.915
Ba 0.750 0.340 0.585
Ba 0.250 0.660 0.415
Ba 0.750 0.009 0.306
Ba 0.250 0.991 0.694
Ba 0.750 0.509 0.194
Ba 0.250 0.491 0.806
Ba 0.250 0.160 0.085
Si 0.750 0.772 0.580
Si 0.250 0.228 0.420
Si 0.750 0.272 0.920
Si 0.250 0.728 0.080
O 0.250 0.511 0.084
O 0.750 0.489 0.916
O 0... |
Below is a description of a material. | The chemical formula is: MgTiBi2O6.
The XRD pattern shows main peaks at: 22.3°(1.0), 31.6°(0.86), 31.9°(0.81), 38.7°(0.1), 39.3°(0.37), 45.5°(0.4), 51.0°(0.31), 51.5°(0.23), 56.1°(0.16), 56.7°(0.39), 66.7°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-107752 | 5.66 5.66 5.66
59 59 59
Mg 0.787 0.787 0.787
Ti 0.285 0.285 0.285
Bi 0.507 0.507 0.507
Bi 0.013 0.013 0.013
O 0.120 0.985 0.558
O 0.558 0.120 0.985
O 0.985 0.558 0.120
O 0.080 0.457 0.621
O 0.621 0.080 0.457
O 0.457 0.621 0.080 |
Below is a description of a material. | The chemical formula is: ZnSeO4.
The XRD pattern shows main peaks at: 20.4°(0.19), 23.5°(0.39), 24.3°(1.0), 32.9°(0.53), 33.6°(0.39), 34.6°(0.54), 36.3°(0.18), 37.7°(0.14), 41.7°(0.1), 45.3°(0.14), 48.0°(0.09), 49.8°(0.27), 54.2°(0.15), 56.5°(0.07), 60.5°(0.26), 61.7°(0.09), 63.6°(0.14), 65.9°(0.17), 67.0°(0.07), 88.9°... | JVASP-44097 | 4.94 6.77 9.15
90 90 90
Zn 0.000 0.000 0.000
Zn 0.000 0.500 0.000
Zn 0.500 0.000 0.500
Zn 0.500 0.500 0.500
Se 0.528 0.750 0.181
Se 0.028 0.250 0.319
Se 0.972 0.750 0.681
Se 0.472 0.250 0.819
O 0.328 0.458 0.875
O 0.930 0.750 0.866
O 0.430 0.250 0.634
O 0.828 0.542 0.625
O 0.297 0.750 0.625
O 0.828 0.958 0.625
O 0.172 ... |
Below is a description of a material. | The chemical formula is: CoOF.
The XRD pattern shows main peaks at: 23.4°(0.14), 26.5°(1.0), 28.9°(0.85), 30.2°(0.06), 32.9°(0.06), 36.8°(0.87), 39.4°(0.05), 41.2°(0.11), 42.8°(0.16), 52.2°(0.14), 53.7°(0.17), 56.4°(0.14), 59.0°(0.07), 64.4°(0.16), 70.4°(0.13), 71.0°(0.09), 72.1°(0.1).
Generate atomic structure descrip... | JVASP-42729 | 4.59 2.89 18.15
90 94 90
Co 0.107 0.000 0.123
Co 0.893 0.000 0.877
Co 0.963 0.000 0.627
Co 0.037 0.000 0.373
Co 0.500 0.500 -0.000
Co 0.431 0.500 0.753
Co 0.500 0.500 0.500
Co 0.569 0.500 0.247
O 0.256 0.500 0.075
O 0.317 0.000 0.451
O 0.395 0.000 0.197
O 0.242 0.000 0.703
O 0.605 0.000 0.803
O 0.758 0.000 0.297
O 0.68... |
Below is a description of a material. | The chemical formula is: MnGaPt.
The XRD pattern shows main peaks at: 23.6°(0.24), 28.8°(0.54), 32.8°(0.27), 40.8°(0.73), 41.5°(1.0), 51.3°(0.12), 53.9°(0.41), 56.1°(0.09), 59.6°(0.23), 68.7°(0.07), 75.3°(0.22), 75.7°(0.15), 83.6°(0.26), 85.0°(0.12).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-86216 | 4.35 4.35 5.46
90 90 120
Mn 0.000 0.000 0.000
Mn 0.000 0.000 0.500
Ga 0.333 0.667 0.750
Ga 0.667 0.333 0.250
Pt 0.667 0.333 0.750
Pt 0.333 0.667 0.250 |
Below is a description of a material. | The chemical formula is: Ca2PN3.
The XRD pattern shows main peaks at: 17.2°(0.11), 29.4°(0.14), 30.6°(0.2), 31.8°(0.28), 32.2°(0.39), 34.5°(1.0), 35.1°(0.95), 35.7°(0.35), 37.3°(0.31), 38.4°(0.24), 39.5°(0.11), 43.9°(0.38), 46.0°(0.14), 47.6°(0.33), 55.9°(0.17), 57.0°(0.23), 59.1°(0.1), 62.2°(0.17), 65.6°(0.12), 72.8°(... | JVASP-97767 | 5.20 5.78 11.26
90 90 116
Ca 0.051 0.103 0.858
Ca 0.449 0.897 0.358
Ca 0.551 0.103 0.642
Ca 0.363 0.726 0.926
Ca 0.863 0.726 0.574
Ca 0.137 0.274 0.426
Ca 0.637 0.274 0.074
Ca 0.949 0.897 0.142
P 0.745 0.490 0.835
P 0.755 0.510 0.335
P 0.255 0.510 0.165
P 0.245 0.490 0.665
N 0.541 0.582 0.750
N 0.160 0.320 0.049
N 0.84... |
Below is a description of a material. | The chemical formula is: Ba4SrMn.
The XRD pattern shows main peaks at: 14.6°(0.3), 24.0°(0.12), 28.2°(1.0), 29.5°(0.6), 34.2°(0.16), 37.3°(0.09), 42.2°(0.05), 44.9°(0.36), 49.1°(0.35), 51.5°(0.07), 57.6°(0.13), 58.3°(0.26), 68.7°(0.23), 72.0°(0.05), 79.0°(0.07), 79.6°(0.05).
Generate atomic structure description with l... | JVASP-64361 | 7.42 7.42 7.42
60 60 60
Ba 0.131 0.623 0.623
Ba 0.623 0.623 0.623
Ba 0.623 0.131 0.623
Ba 0.623 0.623 0.131
Sr 0.000 0.000 0.000
Mn 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4BeSb.
The XRD pattern shows main peaks at: 15.5°(0.44), 17.9°(0.07), 25.4°(0.1), 29.8°(1.0), 31.2°(0.7), 36.2°(0.19), 39.6°(0.12), 40.6°(0.05), 47.6°(0.37), 52.1°(0.36), 54.7°(0.11), 61.2°(0.14), 62.0°(0.29), 67.3°(0.06), 73.2°(0.24), 76.8°(0.06), 84.5°(0.07), 85.2°(0.06).
Generate atomic st... | JVASP-64299 | 7.02 7.02 7.02
60 60 60
Ba 0.122 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.122 0.626
Ba 0.626 0.626 0.122
Be 0.250 0.250 0.250
Sb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: CaTiBe2.
The XRD pattern shows main peaks at: 24.7°(0.99), 38.8°(1.0), 40.8°(0.23), 44.7°(0.32), 45.9°(0.14), 51.7°(0.22), 62.2°(0.11), 63.1°(0.06), 65.1°(0.09), 66.0°(0.18), 78.4°(0.2), 80.2°(0.1), 83.3°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-64967 | 4.88 4.88 4.88
130 130 71
Ca 0.500 0.500 0.000
Ti 0.750 0.250 0.500
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: UCu2P2.
The XRD pattern shows main peaks at: 13.9°(0.21), 26.4°(0.14), 28.0°(0.05), 29.9°(1.0), 38.8°(0.56), 42.5°(0.1), 46.6°(0.36), 48.8°(0.06), 50.7°(0.14), 55.2°(0.06), 56.4°(0.16), 62.2°(0.14), 64.8°(0.16), 76.0°(0.15), 81.1°(0.13), 86.4°(0.06).
Generate atomic structure description with l... | JVASP-97354 | 3.90 3.90 6.38
90 90 120
U 0.000 0.000 0.000
Cu 0.333 0.667 0.632
Cu 0.667 0.333 0.368
P 0.333 0.667 0.254
P 0.667 0.333 0.746 |
Below is a description of a material. | The chemical formula is: Mg2GeB2Rh5.
The XRD pattern shows main peaks at: 18.9°(0.17), 21.1°(0.27), 30.1°(0.16), 30.5°(0.47), 34.4°(0.37), 37.4°(0.31), 38.3°(0.16), 39.6°(0.58), 41.1°(0.26), 43.1°(0.48), 43.4°(1.0), 46.7°(0.4), 50.8°(0.31), 51.8°(0.08), 53.7°(0.11), 63.5°(0.2), 72.0°(0.12), 77.5°(0.16), 79.2°(0.13), 79... | JVASP-98377 | 2.93 9.39 9.39
90 90 90
Mg 0.000 0.674 0.174
Mg 0.000 0.826 0.674
Mg 0.000 0.174 0.326
Mg 0.000 0.326 0.826
Ge 0.000 0.500 0.500
Ge 0.000 0.000 0.000
B 0.000 0.875 0.375
B 0.000 0.625 0.875
B 0.000 0.375 0.125
B 0.000 0.125 0.625
Rh 0.500 0.213 0.073
Rh 0.500 0.427 0.287
Rh 0.500 0.573 0.713
Rh 0.500 0.287 0.573
Rh 0.5... |
Below is a description of a material. | The chemical formula is: Ba2BiP.
The XRD pattern shows main peaks at: 18.6°(0.27), 30.5°(1.0), 36.0°(0.17), 43.7°(0.19), 47.9°(0.08), 54.3°(0.43), 57.9°(0.06), 63.6°(0.13), 66.9°(0.06), 72.2°(0.18), 88.4°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64044 | 5.85 5.85 5.85
60 60 60
Ba 0.750 0.750 0.750
Ba 0.250 0.250 0.250
Bi 0.000 0.000 0.000
P 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: KBa4Mn.
The XRD pattern shows main peaks at: 14.4°(0.56), 23.6°(0.07), 27.8°(1.0), 29.0°(0.78), 33.6°(0.25), 36.8°(0.16), 44.2°(0.36), 48.3°(0.4), 50.7°(0.14), 56.6°(0.13), 57.3°(0.31), 60.2°(0.06), 62.2°(0.08), 67.5°(0.24), 70.7°(0.06), 77.6°(0.07), 78.2°(0.07).
Generate atomic structure descr... | JVASP-64569 | 7.54 7.54 7.54
60 60 60
K 0.250 0.250 0.250
Ba 0.119 0.627 0.627
Ba 0.627 0.627 0.627
Ba 0.627 0.119 0.627
Ba 0.627 0.627 0.119
Mn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4InCu.
The XRD pattern shows main peaks at: 15.3°(0.18), 25.2°(0.15), 29.6°(1.0), 30.9°(0.49), 35.9°(0.11), 39.2°(0.05), 44.3°(0.07), 47.2°(0.34), 51.6°(0.31), 60.6°(0.11), 61.4°(0.22), 72.5°(0.22), 83.6°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-64638 | 7.08 7.08 7.08
60 60 60
Ba 0.124 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.124 0.625
Ba 0.625 0.625 0.124
In 0.000 0.000 0.000
Cu 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4GePb.
The XRD pattern shows main peaks at: 15.5°(0.09), 17.9°(0.06), 25.4°(0.26), 29.9°(1.0), 31.3°(0.36), 44.8°(0.12), 47.7°(0.35), 52.2°(0.31), 58.9°(0.05), 61.3°(0.13), 62.1°(0.17), 71.2°(0.06), 73.4°(0.21), 84.7°(0.07).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-64502 | 7.01 7.01 7.01
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
Ge 0.250 0.250 0.250
Pb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4MnMo.
The XRD pattern shows main peaks at: 15.7°(0.26), 25.8°(0.12), 30.4°(1.0), 31.8°(0.59), 36.9°(0.14), 40.3°(0.08), 45.6°(0.05), 48.5°(0.35), 53.1°(0.32), 55.8°(0.06), 62.5°(0.11), 63.3°(0.22), 74.8°(0.22), 78.5°(0.05), 86.4°(0.07).
Generate atomic structure description with lattice leng... | JVASP-63997 | 6.90 6.90 6.90
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
Mn 0.250 0.250 0.250
Mo 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: ZnS.
The XRD pattern shows main peaks at: 27.4°(0.26), 28.1°(1.0), 29.2°(0.74), 47.3°(0.91), 56.0°(0.15), 56.6°(0.11), 88.1°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-22623 | 3.84 3.84 31.40
90 90 120
Zn 0.667 0.333 0.200
Zn 0.000 0.000 0.300
Zn 0.333 0.667 0.400
Zn 0.000 0.000 0.000
Zn 0.667 0.333 0.600
Zn 0.000 0.000 0.500
Zn 0.333 0.667 0.700
Zn 0.667 0.333 0.900
Zn 0.000 0.000 0.800
Zn 0.333 0.667 0.100
S 0.667 0.333 0.975
S 0.667 0.333 0.275
S 0.000 0.000 0.075
S 0.667 0.333 0.675
S 0.... |
Below is a description of a material. | The chemical formula is: Ba4GaBi.
The XRD pattern shows main peaks at: 15.3°(0.09), 17.7°(0.06), 25.2°(0.25), 29.6°(1.0), 30.9°(0.36), 44.3°(0.11), 47.2°(0.36), 51.7°(0.28), 58.3°(0.05), 60.7°(0.12), 61.4°(0.15), 70.4°(0.06), 72.5°(0.22), 83.7°(0.07).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-64171 | 7.08 7.08 7.08
60 60 60
Ba 0.127 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.127 0.624
Ba 0.624 0.624 0.127
Ga 0.000 0.000 0.000
Bi 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ca2MgSi2O7.
The XRD pattern shows main peaks at: 22.7°(0.35), 24.5°(0.12), 28.8°(0.26), 29.6°(0.47), 30.0°(0.45), 31.1°(0.82), 31.4°(0.92), 31.8°(1.0), 36.5°(0.62), 38.7°(0.2), 39.5°(0.27), 40.2°(0.14), 43.5°(0.16), 45.5°(0.14), 48.2°(0.32), 49.8°(0.21), 52.5°(0.16), 55.8°(0.18), 63.3°(0.17), 6... | JVASP-97873 | 7.73 9.10 9.34
115 90 90
Ca 0.441 0.716 0.800
Ca 0.283 0.454 0.026
Ca 0.217 0.954 0.526
Ca 0.941 0.784 0.700
Ca 0.559 0.284 0.200
Ca 0.059 0.216 0.300
Ca 0.783 0.046 0.474
Ca 0.717 0.546 0.974
Mg 0.103 0.825 0.111
Mg 0.397 0.325 0.611
Mg 0.897 0.175 0.889
Mg 0.603 0.675 0.389
Si 0.457 0.875 0.212
Si 0.770 0.968 0.081
S... |
Below is a description of a material. | The chemical formula is: H8C3O2.
The XRD pattern shows main peaks at: 15.8°(0.14), 19.5°(0.08), 20.9°(0.08), 22.9°(0.61), 23.9°(1.0), 24.4°(0.55), 27.9°(0.35), 30.4°(0.09), 31.6°(0.21), 34.0°(0.09), 44.2°(0.07), 45.4°(0.05), 54.4°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-98058 | 5.97 7.76 8.97
90 108 90
H 0.095 0.801 0.018
H 0.127 0.982 0.442
H 0.334 0.738 0.651
H 0.120 0.428 0.115
H 0.261 0.972 0.971
H 0.595 0.699 0.518
H 0.761 0.528 0.471
H 0.381 0.942 0.755
H 0.239 0.472 0.529
H 0.380 0.928 0.385
H 0.881 0.558 0.255
H 0.166 0.238 0.849
H 0.106 0.979 0.239
H 0.894 0.021 0.761
H 0.373 0.482 0... |
Below is a description of a material. | The chemical formula is: SrY2S4.
The XRD pattern shows main peaks at: 14.8°(0.07), 19.3°(0.18), 23.2°(0.11), 24.9°(0.44), 25.5°(1.0), 26.7°(0.65), 29.2°(0.09), 30.1°(0.57), 32.4°(0.5), 34.5°(0.24), 36.9°(0.67), 37.6°(0.34), 38.1°(0.24), 38.7°(0.11), 39.7°(0.07), 45.5°(0.69), 46.0°(0.24), 52.9°(0.28), 57.0°(0.08), 78.4°... | JVASP-97823 | 3.98 11.98 14.33
90 90 90
Sr 0.750 0.742 0.838
Sr 0.250 0.258 0.162
Sr 0.750 0.242 0.662
Sr 0.250 0.758 0.338
Y 0.750 0.581 0.101
Y 0.750 0.081 0.399
Y 0.250 0.919 0.601
Y 0.750 0.068 0.890
Y 0.250 0.932 0.110
Y 0.750 0.568 0.610
Y 0.250 0.432 0.390
Y 0.250 0.419 0.899
S 0.250 0.522 0.216
S 0.750 0.478 0.784
S 0.250 0.... |
Below is a description of a material. | The chemical formula is: CrGeTe3.
The XRD pattern shows main peaks at: 12.9°(0.1), 26.0°(0.3), 28.8°(1.0), 30.1°(0.1), 36.8°(0.18), 43.0°(0.06), 45.3°(0.31), 47.6°(0.25), 53.0°(0.16), 54.6°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-12013 | 7.95 7.95 7.95
51 51 51
Cr 0.334 0.334 0.334
Cr 0.666 0.666 0.666
Ge 0.059 0.059 0.059
Ge 0.941 0.941 0.941
Te 0.919 0.542 0.288
Te 0.288 0.919 0.542
Te 0.542 0.288 0.919
Te 0.081 0.458 0.712
Te 0.712 0.081 0.458
Te 0.458 0.712 0.081 |
Below is a description of a material. | The chemical formula is: Ce3Al2I2.
The XRD pattern shows main peaks at: 14.8°(0.08), 18.4°(0.09), 24.5°(0.1), 26.6°(0.33), 27.4°(0.12), 28.9°(0.52), 29.8°(1.0), 30.9°(0.3), 34.5°(0.18), 37.7°(0.24), 39.7°(0.08), 40.4°(0.5), 42.9°(0.24), 43.6°(0.14), 45.9°(0.08), 49.5°(0.1), 52.5°(0.19), 56.2°(0.12), 70.5°(0.08), 76.9°(... | JVASP-98867 | 4.22 10.00 10.90
69 78 77
Ce 0.191 0.040 0.573
Ce 0.465 0.374 0.693
Ce 0.246 0.317 0.187
Ce 0.748 0.685 0.816
Ce 0.530 0.627 0.310
Ce 0.803 0.961 0.428
Al 0.924 0.615 0.533
Al 0.071 0.387 0.467
Al 0.658 0.281 0.400
Al 0.337 0.720 0.601
I 0.862 0.331 0.942
I 0.581 0.021 0.813
I 0.132 0.670 0.062
I 0.414 0.980 0.189 |
Below is a description of a material. | The chemical formula is: Ca4ScBe.
The XRD pattern shows main peaks at: 16.6°(0.36), 19.2°(0.09), 27.3°(0.13), 32.1°(1.0), 33.6°(0.57), 39.0°(0.12), 42.6°(0.08), 51.4°(0.28), 56.3°(0.28), 59.1°(0.06), 66.3°(0.1), 67.2°(0.18), 79.7°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-65042 | 6.54 6.54 6.54
60 60 60
Ca 0.126 0.625 0.625
Ca 0.625 0.625 0.625
Ca 0.625 0.126 0.625
Ca 0.625 0.625 0.126
Sc 0.250 0.250 0.250
Be 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: LiInI4.
The XRD pattern shows main peaks at: 16.1°(0.12), 16.9°(0.12), 23.7°(0.71), 24.1°(0.47), 25.0°(0.66), 26.7°(0.91), 27.0°(1.0), 27.8°(0.14), 29.3°(0.1), 34.5°(0.14), 35.0°(0.29), 42.2°(0.7), 45.5°(0.72), 49.5°(0.22), 49.8°(0.2), 50.4°(0.14), 51.2°(0.16), 63.6°(0.12), 63.9°(0.13), 79.5°(0... | JVASP-98515 | 7.38 8.29 14.98
92 90 90
Li 0.015 0.140 0.376
Li 0.515 0.860 0.124
Li 0.985 0.860 0.624
Li 0.485 0.140 0.876
In 0.173 0.308 0.600
In 0.673 0.692 0.900
In 0.827 0.692 0.400
In 0.327 0.308 0.100
I 0.681 0.410 0.797
I 0.181 0.590 0.703
I 0.168 0.054 0.190
I 0.668 0.946 0.310
I 0.832 0.946 0.810
I 0.332 0.054 0.690
I 0.330... |
Below is a description of a material. | The chemical formula is: Li3TiNi2O6.
The XRD pattern shows main peaks at: 18.6°(1.0), 36.1°(0.29), 37.7°(0.14), 44.0°(0.48), 63.6°(0.14), 67.1°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-43063 | 15.23 9.69 9.69
17 16 16
Li 0.167 0.500 0.500
Li 0.491 0.501 0.501
Li 0.843 0.499 0.499
Ti 0.667 -0.000 -0.000
Ni 0.996 0.004 0.004
Ni 0.338 0.996 0.996
O 0.258 0.250 0.250
O 0.569 0.267 0.267
O 0.076 0.750 0.750
O 0.887 0.275 0.275
O 0.446 0.725 0.725
O 0.765 0.733 0.733 |
Below is a description of a material. | The chemical formula is: FeO.
The XRD pattern shows main peaks at: 36.2°(0.62), 42.1°(1.0), 61.0°(0.52), 73.1°(0.25), 76.9°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-87132 | 5.26 5.26 5.26
33 33 33
Fe 0.000 0.000 0.000
Fe 0.500 0.500 0.500
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: Ba4ScGe.
The XRD pattern shows main peaks at: 15.3°(0.4), 25.2°(0.09), 29.6°(1.0), 30.9°(0.62), 35.9°(0.2), 39.2°(0.12), 47.2°(0.35), 51.6°(0.31), 54.2°(0.1), 60.7°(0.12), 61.4°(0.26), 66.7°(0.05), 72.5°(0.22), 76.1°(0.05), 83.7°(0.06), 84.3°(0.05).
Generate atomic structure description with la... | JVASP-64707 | 7.08 7.08 7.08
60 60 60
Ba 0.128 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.128 0.624
Ba 0.624 0.624 0.128
Sc 0.000 0.000 0.000
Ge 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: PrOs2.
The XRD pattern shows main peaks at: 19.0°(0.14), 33.2°(0.19), 35.0°(0.66), 38.7°(1.0), 39.2°(0.25), 39.8°(0.98), 43.4°(0.3), 43.9°(0.16), 49.0°(0.1), 60.5°(0.23), 63.0°(0.24), 64.4°(0.32), 66.8°(0.12), 69.7°(0.29), 80.4°(0.12), 83.0°(0.17), 83.4°(0.11).
Generate atomic structure descrip... | JVASP-86039 | 5.40 5.40 9.20
90 90 120
Pr 0.333 0.667 0.435
Pr 0.667 0.333 0.565
Pr 0.667 0.333 0.935
Pr 0.333 0.667 0.065
Os 0.170 0.339 0.750
Os 0.170 0.830 0.750
Os 0.339 0.170 0.250
Os 0.830 0.661 0.250
Os 0.661 0.830 0.750
Os 0.000 0.000 0.000
Os 0.830 0.170 0.250
Os 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Mg4BeTe.
The XRD pattern shows main peaks at: 18.8°(0.6), 21.7°(0.49), 30.9°(0.51), 36.4°(1.0), 38.1°(0.28), 48.5°(0.15), 49.9°(0.22), 55.0°(0.2), 58.7°(0.35), 64.5°(0.19), 67.8°(0.11), 68.9°(0.11), 73.2°(0.09), 76.4°(0.12), 77.4°(0.1), 84.7°(0.06), 89.8°(0.1).
Generate atomic structure descrip... | JVASP-65125 | 5.78 5.78 5.78
60 60 60
Mg 0.124 0.625 0.625
Mg 0.625 0.625 0.625
Mg 0.625 0.124 0.625
Mg 0.625 0.625 0.124
Be 0.000 0.000 0.000
Te 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4MgCr.
The XRD pattern shows main peaks at: 14.9°(0.63), 24.5°(0.05), 28.8°(1.0), 30.1°(0.77), 34.9°(0.28), 38.2°(0.2), 45.9°(0.38), 50.2°(0.34), 52.7°(0.16), 59.0°(0.13), 59.7°(0.35), 62.7°(0.07), 64.8°(0.09), 70.4°(0.23), 73.8°(0.06), 81.1°(0.07), 81.7°(0.07).
Generate atomic structure desc... | JVASP-64412 | 7.26 7.26 7.26
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
Mg 0.000 0.000 0.000
Cr 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Mg3FeO4.
The XRD pattern shows main peaks at: 20.9°(0.19), 29.7°(0.16), 36.6°(0.26), 42.5°(1.0), 47.8°(0.07), 52.7°(0.05), 61.7°(0.56), 73.9°(0.13), 77.8°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90635 | 4.25 4.25 4.25
90 90 90
Mg 0.000 0.500 0.500
Mg 0.500 0.000 0.500
Mg 0.500 0.500 0.000
Fe 0.000 0.000 0.000
O 0.500 0.000 0.000
O 0.500 0.500 0.500
O 0.000 0.000 0.500
O 0.000 0.500 0.000 |
Below is a description of a material. | The chemical formula is: RbCoH24C14N8.
The XRD pattern shows main peaks at: 14.5°(0.32), 20.5°(1.0), 29.2°(0.33), 31.9°(0.18), 32.7°(0.38), 36.0°(0.15), 41.8°(0.18), 44.4°(0.14), 46.9°(0.11), 51.8°(0.06), 54.0°(0.06), 56.3°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom ... | JVASP-98628 | 8.64 8.64 8.64
119 119 90
Rb 0.500 0.500 0.000
Co 0.000 0.000 0.000
H 0.464 0.189 0.391
H 0.798 0.072 0.609
H 0.072 0.464 0.274
H 0.536 0.811 0.609
H 0.202 0.928 0.391
H 0.811 0.202 0.274
H 0.928 0.536 0.726
H 0.633 0.293 0.677
H 0.616 0.956 0.323
H 0.293 0.616 0.660
H 0.956 0.633 0.340
H 0.189 0.798 0.726
H 0.384 0.04... |
Below is a description of a material. | The chemical formula is: Ba4NaSn.
The XRD pattern shows main peaks at: 14.9°(0.37), 24.5°(0.11), 28.8°(1.0), 30.1°(0.62), 34.9°(0.16), 38.1°(0.09), 43.1°(0.05), 45.8°(0.37), 50.2°(0.32), 52.6°(0.08), 58.9°(0.12), 59.6°(0.27), 70.3°(0.24), 73.7°(0.05), 80.9°(0.07), 81.6°(0.05).
Generate atomic structure description with... | JVASP-64771 | 7.28 7.28 7.28
60 60 60
Ba 0.119 0.627 0.627
Ba 0.627 0.627 0.627
Ba 0.627 0.119 0.627
Ba 0.627 0.627 0.119
Na 0.250 0.250 0.250
Sn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: HfScBe2.
The XRD pattern shows main peaks at: 20.4°(0.24), 25.7°(1.0), 33.5°(0.13), 39.1°(0.33), 39.6°(0.56), 41.5°(0.11), 48.2°(0.16), 52.8°(0.08), 54.3°(0.07), 55.4°(0.25), 58.3°(0.11), 63.7°(0.16), 65.4°(0.13), 70.5°(0.05), 74.3°(0.11), 78.9°(0.09), 84.0°(0.15), 85.2°(0.06).
Generate atomic ... | JVASP-64889 | 5.11 5.11 5.11
136 136 63
Hf 0.500 0.500 0.000
Sc 0.750 0.250 0.500
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: Mn5Si2.
The XRD pattern shows main peaks at: 23.4°(0.13), 31.2°(0.11), 39.4°(0.27), 42.9°(0.73), 43.5°(0.19), 44.0°(0.58), 44.3°(0.98), 45.6°(1.0), 46.1°(0.81), 47.0°(0.32), 47.8°(0.16), 48.2°(0.5), 49.7°(0.57), 53.9°(0.07), 54.7°(0.09), 71.0°(0.08), 73.3°(0.1), 74.3°(0.14), 77.7°(0.08), 81.6°(... | JVASP-98116 | 8.47 8.69 8.69
90 90 90
Mn 0.000 0.867 0.867
Mn 0.849 0.221 0.175
Mn 0.535 0.868 0.043
Mn 0.285 0.543 0.632
Mn 0.329 0.422 0.184
Mn 0.929 0.006 0.399
Mn 0.250 0.633 0.367
Mn 0.679 0.899 0.494
Mn 0.821 0.506 0.101
Mn 0.571 0.601 0.994
Mn 0.421 0.922 0.316
Mn 0.401 0.279 0.675
Mn 0.099 0.325 0.721
Mn 0.429 0.994 0.601
Mn... |
Below is a description of a material. | The chemical formula is: ZrBe2V.
The XRD pattern shows main peaks at: 21.8°(0.08), 26.7°(0.98), 41.4°(1.0), 44.4°(0.16), 49.9°(0.22), 57.5°(0.24), 62.3°(0.09), 66.8°(0.13), 69.0°(0.16), 73.3°(0.06), 79.6°(0.12), 83.8°(0.06), 87.8°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-64925 | 4.83 4.83 4.83
135 135 64
Zr 0.750 0.250 0.500
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500
V 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Ba4SiBr.
The XRD pattern shows main peaks at: 15.6°(0.47), 25.6°(0.08), 30.1°(1.0), 31.4°(0.67), 36.5°(0.21), 39.9°(0.14), 48.0°(0.35), 52.5°(0.36), 55.1°(0.11), 61.7°(0.13), 62.5°(0.3), 65.6°(0.05), 67.9°(0.06), 73.9°(0.21), 77.5°(0.06), 85.3°(0.07), 86.0°(0.06).
Generate atomic structure desc... | JVASP-64127 | 6.97 6.97 6.97
60 60 60
Ba 0.123 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.123 0.626
Ba 0.626 0.626 0.123
Si 0.000 0.000 0.000
Br 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: KBaCd.
The XRD pattern shows main peaks at: 18.4°(0.66), 30.3°(1.0), 35.6°(0.35), 43.3°(0.19), 47.4°(0.16), 53.8°(0.37), 57.3°(0.13), 62.9°(0.12), 66.2°(0.12), 71.4°(0.17), 82.4°(0.06), 87.3°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64174 | 5.91 5.91 5.91
60 60 60
K 0.500 0.500 0.500
Ba 0.750 0.750 0.750
Cd 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Na8SnO6.
The XRD pattern shows main peaks at: 15.7°(0.27), 17.1°(0.57), 19.3°(0.43), 26.7°(0.19), 31.1°(0.21), 32.5°(1.0), 33.2°(0.12), 43.0°(0.79), 44.2°(0.12), 45.2°(0.16), 48.4°(0.09), 50.1°(0.44), 61.0°(0.05), 68.1°(0.14).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-42669 | 6.31 6.71 6.31
118 60 118
Na 0.341 0.023 0.341
Na 0.093 0.347 0.499
Na 0.246 0.653 0.907
Na 0.501 0.653 0.246
Na 0.499 0.347 0.754
Na 0.754 0.347 0.093
Na 0.907 0.653 0.501
Na 0.659 0.977 0.659
Sn 0.000 0.000 0.000
O 0.221 0.781 0.647
O 0.353 0.219 0.087
O 0.087 0.219 0.779
O 0.913 0.781 0.221
O 0.647 0.781 0.913
O 0.7... |
Below is a description of a material. | The chemical formula is: LiMg3.
The XRD pattern shows main peaks at: 17.6°(0.13), 18.5°(0.22), 29.5°(0.08), 31.2°(0.07), 32.6°(0.24), 35.6°(0.33), 37.3°(1.0), 49.1°(0.17), 58.1°(0.08), 58.5°(0.15), 70.0°(0.09), 70.4°(0.17), 71.2°(0.12), 71.7°(0.06).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-90588 | 3.18 10.09 5.45
90 90 90
Li 0.500 0.000 0.834
Li 0.000 0.500 0.334
Mg 0.000 0.000 0.340
Mg 0.000 0.753 0.997
Mg 0.500 0.747 0.497
Mg 0.500 0.500 0.840
Mg 0.500 0.253 0.497
Mg 0.000 0.247 0.997 |
Below is a description of a material. | The chemical formula is: Ba4BeTe.
The XRD pattern shows main peaks at: 15.4°(0.45), 17.8°(0.08), 25.2°(0.11), 29.7°(1.0), 31.0°(0.72), 36.0°(0.17), 39.3°(0.14), 40.4°(0.05), 47.3°(0.38), 51.8°(0.34), 54.3°(0.11), 60.8°(0.14), 61.6°(0.28), 66.9°(0.06), 72.7°(0.25), 76.2°(0.06), 83.9°(0.07), 84.5°(0.06).
Generate atomic ... | JVASP-64504 | 7.07 7.07 7.07
60 60 60
Ba 0.122 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.122 0.626
Ba 0.626 0.626 0.122
Be 0.250 0.250 0.250
Te 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: PrMo6O12.
The XRD pattern shows main peaks at: 17.8°(0.42), 24.2°(0.16), 25.2°(0.37), 28.2°(1.0), 37.2°(0.94), 38.2°(0.11), 40.4°(0.17), 41.5°(0.15), 45.5°(0.07), 46.3°(0.05), 49.2°(0.88), 53.5°(0.32), 55.2°(0.26), 59.3°(0.15), 65.0°(0.08), 68.4°(0.06).
Generate atomic structure description wit... | JVASP-98306 | 8.27 8.27 8.27
105 105 117
Pr 0.794 0.794 -0.000
Pr 0.206 0.206 0.000
Mo 0.816 0.664 0.480
Mo 0.336 0.816 0.151
Mo 0.184 0.336 0.520
Mo 0.524 0.676 0.523
Mo 0.676 0.153 0.153
Mo 0.664 0.184 0.849
Mo 0.153 0.000 0.477
Mo 0.476 0.324 0.477
Mo 0.324 0.847 0.847
Mo 1.000 0.476 0.153
Mo 0.847 1.000 0.523
Mo 0.000 0.524 0.84... |
Below is a description of a material. | The chemical formula is: Ba4SbW.
The XRD pattern shows main peaks at: 25.7°(0.32), 30.3°(1.0), 31.6°(0.37), 45.4°(0.13), 48.3°(0.38), 52.9°(0.32), 59.7°(0.06), 62.1°(0.13), 62.9°(0.15), 72.2°(0.07), 74.4°(0.24), 78.0°(0.05), 85.9°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-63998 | 6.93 6.93 6.93
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 0.250 0.250 0.250
W 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Y2AlNi2.
The XRD pattern shows main peaks at: 19.5°(0.1), 23.9°(0.09), 27.0°(0.53), 32.9°(0.05), 34.7°(1.0), 36.3°(0.28), 39.0°(0.58), 39.6°(0.54), 41.1°(0.74), 43.6°(0.48), 55.2°(0.13), 58.0°(0.19), 60.3°(0.33), 61.0°(0.12), 63.2°(0.11), 69.0°(0.09), 70.0°(0.37), 77.0°(0.07), 85.3°(0.09).
Gene... | JVASP-85373 | 8.33 5.39 5.39
45 39 39
Y 0.297 0.500 0.500
Y 0.703 0.500 0.500
Al 0.000 0.000 0.000
Ni 0.731 0.769 0.769
Ni 0.269 0.231 0.231 |
Below is a description of a material. | The chemical formula is: Ba4CrCl.
The XRD pattern shows main peaks at: 14.9°(0.55), 24.4°(0.06), 28.7°(1.0), 30.0°(0.77), 34.7°(0.26), 38.0°(0.18), 45.6°(0.35), 50.0°(0.34), 52.4°(0.15), 58.6°(0.13), 59.4°(0.31), 62.3°(0.07), 64.4°(0.08), 70.0°(0.22), 73.3°(0.06), 80.5°(0.07), 81.2°(0.07).
Generate atomic structure des... | JVASP-64571 | 7.30 7.30 7.30
60 60 60
Ba 0.122 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.122 0.626
Ba 0.626 0.626 0.122
Cr 0.000 0.000 0.000
Cl 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: LaIn2Pd.
The XRD pattern shows main peaks at: 31.4°(1.0), 33.5°(0.66), 35.2°(0.27), 38.3°(0.43), 39.4°(0.49), 41.0°(0.1), 41.4°(0.2), 48.0°(0.1), 51.5°(0.08), 53.0°(0.18), 56.1°(0.14), 59.6°(0.13), 63.4°(0.22), 65.0°(0.11), 66.2°(0.09), 70.3°(0.13), 83.3°(0.07), 84.0°(0.07), 87.0°(0.07), 89.0°(... | JVASP-98013 | 4.70 5.90 7.58
90 90 113
La 0.577 0.155 0.250
La 0.423 0.845 0.750
In 0.138 0.276 0.550
In 0.862 0.724 0.450
In 0.138 0.276 0.950
In 0.862 0.724 0.050
Pd 0.705 0.410 0.750
Pd 0.295 0.590 0.250 |
Below is a description of a material. | The chemical formula is: CuAg5As3O11.
The XRD pattern shows main peaks at: 8.6°(0.06), 29.7°(0.26), 30.0°(1.0), 30.6°(0.47), 31.1°(0.37), 32.2°(0.34), 33.3°(0.63), 34.2°(0.49), 35.3°(0.24), 37.3°(0.33), 41.7°(0.06), 44.5°(0.15), 48.8°(0.14), 49.6°(0.07), 53.8°(0.17), 54.9°(0.15), 56.6°(0.16), 58.8°(0.08), 62.5°(0.06), ... | JVASP-98246 | 5.96 9.01 10.39
97 91 93
Cu 0.500 0.000 0.500
Cu 0.000 0.000 0.000
Ag 0.798 0.322 0.655
Ag 0.701 0.328 0.306
Ag 0.433 0.976 0.829
Ag 0.753 0.671 0.160
Ag 0.743 0.647 0.867
Ag 0.202 0.678 0.345
Ag 0.299 0.672 0.694
Ag 0.567 0.024 0.171
Ag 0.257 0.353 0.133
Ag 0.247 0.329 0.840
As 0.738 0.295 0.984
As 0.272 0.323 0.481
A... |
Below is a description of a material. | The chemical formula is: Ba4TePb.
The XRD pattern shows main peaks at: 25.2°(0.31), 29.7°(1.0), 31.0°(0.32), 44.5°(0.14), 47.3°(0.36), 51.8°(0.31), 58.5°(0.06), 60.9°(0.12), 61.6°(0.13), 70.6°(0.07), 72.8°(0.23), 84.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-64640 | 7.06 7.06 7.06
60 60 60
Ba 0.124 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.124 0.625
Ba 0.625 0.625 0.124
Te 0.000 0.000 0.000
Pb 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: BaSn2H2O4.
The XRD pattern shows main peaks at: 12.8°(0.23), 23.9°(0.22), 25.5°(0.64), 28.5°(1.0), 29.3°(0.16), 30.1°(0.76), 30.7°(0.55), 31.2°(0.32), 39.3°(0.17), 39.9°(0.16), 42.4°(0.15), 44.3°(0.31), 44.8°(0.16), 49.0°(0.15), 51.6°(0.23), 52.9°(0.17), 53.2°(0.17), 54.2°(0.16), 55.0°(0.17), 6... | JVASP-85795 | 7.62 5.82 7.27
90 107 90
Ba 0.566 0.504 0.812
Ba 0.434 0.004 0.188
Sn 0.852 0.504 0.354
Sn 0.148 0.004 0.646
Sn 0.107 0.504 0.912
Sn 0.893 0.004 0.088
H 0.785 0.004 0.703
H 0.215 0.504 0.297
H 0.512 0.505 0.365
H 0.488 0.005 0.635
O 0.288 0.505 0.207
O 0.277 0.253 0.854
O 0.723 0.753 0.146
O 0.723 0.255 0.146
O 0.277 0... |
Below is a description of a material. | The chemical formula is: LiV2O5.
The XRD pattern shows main peaks at: 16.7°(1.0), 18.2°(0.2), 19.0°(0.2), 20.0°(0.07), 26.1°(0.14), 26.8°(0.31), 27.7°(0.84), 28.7°(0.36), 31.4°(0.46), 32.2°(0.24), 35.3°(0.16), 40.7°(0.15), 43.7°(0.16), 46.4°(0.27), 50.7°(0.33), 57.3°(0.08), 59.3°(0.07), 59.8°(0.14), 69.1°(0.08), 70.5°(... | JVASP-97597 | 3.60 9.78 10.60
90 90 90
Li 0.750 0.845 0.774
Li 0.250 0.155 0.226
Li 0.750 0.345 0.726
Li 0.250 0.655 0.274
V 0.250 0.873 -0.000
V 0.750 0.936 0.399
V 0.250 0.064 0.601
V 0.750 0.436 0.101
V 0.250 0.564 0.899
V 0.750 0.627 0.500
V 0.750 0.127 0.000
V 0.250 0.373 0.500
O 0.750 0.754 0.370
O 0.750 0.522 0.234
O 0.250 0.... |
Below is a description of a material. | The chemical formula is: Ho4InRh.
The XRD pattern shows main peaks at: 28.8°(0.26), 32.5°(0.54), 34.5°(1.0), 37.7°(0.34), 58.0°(0.36), 59.3°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-97643 | 9.54 9.54 9.54
60 60 60
Ho 0.062 0.438 0.438
Ho 0.650 0.050 0.650
Ho 0.650 0.650 0.650
Ho 0.438 0.438 0.062
Ho 0.190 0.810 0.810
Ho 0.050 0.650 0.650
Ho 0.438 0.062 0.062
Ho 0.190 0.810 0.190
Ho 0.190 0.190 0.810
Ho 0.810 0.810 0.190
Ho 0.062 0.438 0.062
Ho 0.438 0.062 0.438
Ho 0.810 0.190 0.190
Ho 0.810 0.190 0.810
Ho... |
Below is a description of a material. | The chemical formula is: YAlO3.
The XRD pattern shows main peaks at: 23.9°(0.6), 33.8°(0.91), 34.3°(1.0), 41.9°(0.52), 42.7°(0.22), 49.0°(0.78), 54.9°(0.05), 60.5°(0.27), 60.9°(0.42), 61.8°(0.19), 71.2°(0.18), 72.4°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-50410 | 5.22 5.22 5.22
60 60 60
Y 0.250 0.250 0.250
Y 0.750 0.750 0.750
Al 0.000 0.000 0.000
Al 0.500 0.500 0.500
O 0.175 0.750 0.325
O 0.325 0.175 0.750
O 0.250 0.675 0.825
O 0.750 0.325 0.175
O 0.675 0.825 0.250
O 0.825 0.250 0.675 |
Below is a description of a material. | The chemical formula is: IrCl3.
The XRD pattern shows main peaks at: 15.8°(1.0), 16.8°(0.24), 17.5°(0.41), 20.0°(0.3), 23.1°(0.21), 26.9°(0.13), 29.8°(0.48), 36.2°(0.61), 36.7°(0.29), 39.5°(0.08), 40.0°(0.16), 47.9°(0.16), 48.5°(0.07), 52.0°(0.3), 53.0°(0.19), 54.5°(0.11), 65.3°(0.1).
Generate atomic structure descript... | JVASP-3831 | 6.10 6.10 5.95
99 99 120
Ir 0.167 0.833 0.000
Ir 0.833 0.167 -0.000
Cl 0.923 0.573 0.231
Cl 0.427 0.077 0.769
Cl 0.776 0.776 0.767
Cl 0.224 0.224 0.233
Cl 0.573 0.923 0.231
Cl 0.077 0.427 0.769 |
Below is a description of a material. | The chemical formula is: LiVGeO5.
The XRD pattern shows main peaks at: 19.5°(0.85), 23.9°(0.29), 27.5°(1.0), 33.9°(0.82), 38.8°(0.06), 39.7°(0.07), 42.1°(0.09), 43.7°(0.13), 44.6°(0.2), 46.4°(0.09), 48.9°(0.1), 56.7°(0.29), 57.3°(0.09), 60.5°(0.23), 61.0°(0.08), 63.5°(0.06), 64.7°(0.12), 67.1°(0.1), 68.3°(0.09), 78.6°(... | JVASP-48109 | 6.50 6.50 4.55
90 90 88
Li -0.000 0.500 0.000
Li 0.500 0.000 0.000
V 0.250 0.250 0.618
V 0.750 0.750 0.382
Ge 0.250 0.750 0.500
Ge 0.750 0.250 0.500
O 0.030 0.742 0.269
O 0.250 0.250 0.260
O 0.242 0.530 0.731
O 0.258 0.970 0.731
O 0.470 0.758 0.269
O 0.530 0.242 0.731
O 0.742 0.030 0.269
O 0.758 0.470 0.269
O 0.750 0.7... |
Below is a description of a material. | The chemical formula is: KMg6Nb.
The XRD pattern shows main peaks at: 15.7°(0.32), 23.5°(0.28), 27.4°(0.13), 31.7°(0.26), 32.6°(0.06), 35.1°(0.23), 36.4°(1.0), 38.7°(0.07), 45.1°(0.06), 46.1°(0.13), 48.1°(0.15), 56.5°(0.17), 63.9°(0.17), 68.3°(0.18), 69.1°(0.13).
Generate atomic structure description with lattice lengt... | JVASP-90451 | 6.51 6.51 5.11
90 90 119
K 0.083 0.417 0.250
Mg 0.108 0.929 0.250
Mg 0.571 0.392 0.250
Mg 0.571 0.929 0.250
Mg 0.433 0.591 0.750
Mg 0.909 0.067 0.750
Mg 0.909 0.591 0.750
Nb 0.417 0.083 0.750 |
Below is a description of a material. | The chemical formula is: Ti3In.
The XRD pattern shows main peaks at: 17.4°(0.08), 25.5°(0.24), 30.4°(0.1), 35.2°(0.24), 37.6°(0.27), 40.1°(1.0), 49.1°(0.05), 51.1°(0.07), 52.4°(0.13), 63.2°(0.16), 69.5°(0.18), 75.9°(0.18), 77.5°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-90545 | 4.79 5.89 5.89
120 90 90
Ti 0.750 0.164 0.328
Ti 0.750 0.164 0.836
Ti 0.750 0.672 0.836
Ti 0.250 0.836 0.672
Ti 0.250 0.836 0.164
Ti 0.250 0.328 0.164
In 0.750 0.667 0.333
In 0.250 0.333 0.667 |
Below is a description of a material. | The chemical formula is: MnPtF6.
The XRD pattern shows main peaks at: 18.7°(0.17), 21.2°(0.41), 23.8°(1.0), 32.4°(0.41), 35.5°(0.2), 37.7°(0.09), 40.4°(0.23), 43.2°(0.18), 48.8°(0.17), 53.0°(0.31), 55.9°(0.09), 57.1°(0.18), 61.8°(0.08), 63.7°(0.12).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-91855 | 5.56 5.56 5.56
54 54 54
Mn 0.000 0.000 0.000
Pt 0.500 0.500 0.500
F 0.892 0.601 0.255
F 0.601 0.255 0.892
F 0.745 0.108 0.399
F 0.399 0.745 0.108
F 0.108 0.399 0.745
F 0.255 0.892 0.601 |
Below is a description of a material. | The chemical formula is: SrWO4.
The XRD pattern shows main peaks at: 17.9°(0.19), 27.5°(1.0), 29.8°(0.15), 32.8°(0.21), 44.9°(0.29), 47.1°(0.12), 51.5°(0.17), 55.4°(0.27), 56.7°(0.11), 71.8°(0.07), 72.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-89050 | 5.46 5.46 7.13
112 112 90
Sr 0.625 0.875 0.250
Sr 0.375 0.125 0.750
W 0.125 0.375 0.250
W 0.875 0.625 0.750
O 0.195 0.565 0.916
O 0.351 0.695 0.416
O 0.065 0.221 0.416
O 0.721 0.851 0.916
O 0.279 0.149 0.084
O 0.935 0.779 0.584
O 0.649 0.305 0.584
O 0.805 0.435 0.084 |
Below is a description of a material. | The chemical formula is: ZrBeBi4.
The XRD pattern shows main peaks at: 17.0°(0.79), 33.0°(1.0), 34.5°(0.89), 40.0°(0.35), 43.8°(0.25), 52.8°(0.38), 57.9°(0.39), 60.8°(0.2), 68.2°(0.12), 69.1°(0.36), 72.7°(0.09), 75.3°(0.11), 82.2°(0.22), 86.4°(0.07).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-64927 | 6.37 6.37 6.37
60 60 60
Zr 0.250 0.250 0.250
Be 0.000 0.000 0.000
Bi 0.625 0.124 0.625
Bi 0.124 0.625 0.625
Bi 0.625 0.625 0.625
Bi 0.625 0.625 0.124 |
Below is a description of a material. | The chemical formula is: Ba4CaTc.
The XRD pattern shows main peaks at: 15.5°(0.33), 25.4°(0.12), 29.9°(1.0), 31.2°(0.55), 36.2°(0.15), 39.6°(0.09), 47.7°(0.33), 52.2°(0.34), 54.8°(0.07), 61.3°(0.13), 62.1°(0.26), 73.3°(0.21), 76.9°(0.05), 84.6°(0.06).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-64413 | 7.01 7.01 7.01
60 60 60
Ba 0.119 0.627 0.627
Ba 0.627 0.627 0.627
Ba 0.627 0.119 0.627
Ba 0.627 0.627 0.119
Ca 0.250 0.250 0.250
Tc 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4ZrBi.
The XRD pattern shows main peaks at: 15.3°(0.06), 25.1°(0.29), 29.5°(1.0), 30.8°(0.33), 44.2°(0.13), 47.0°(0.36), 51.5°(0.31), 58.1°(0.06), 60.5°(0.12), 61.2°(0.15), 70.1°(0.06), 72.3°(0.23), 83.3°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-64772 | 7.10 7.10 7.10
60 60 60
Ba 0.127 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.127 0.624
Ba 0.624 0.624 0.127
Zr 0.000 0.000 0.000
Bi 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: LaDy.
The XRD pattern shows main peaks at: 28.3°(0.23), 30.6°(0.26), 32.2°(1.0), 42.1°(0.16), 50.0°(0.18), 55.4°(0.22), 59.8°(0.23), 60.8°(0.16), 77.9°(0.08), 82.5°(0.14), 85.1°(0.09), 89.3°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-107753 | 3.65 3.65 5.85
90 90 120
La 0.000 0.000 0.000
Dy 0.333 0.667 0.500 |
Below is a description of a material. | The chemical formula is: KAgCO3.
The XRD pattern shows main peaks at: 8.6°(1.0), 17.2°(0.14), 25.9°(0.22), 32.8°(0.34), 34.7°(0.48), 36.2°(0.15), 36.9°(0.22), 40.9°(0.11), 43.8°(0.09), 46.5°(0.11), 47.6°(0.12), 53.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-98759 | 5.67 5.87 11.11
105 104 89
K 0.182 0.932 0.363
K 0.318 0.568 0.637
K 0.818 0.068 0.637
K 0.682 0.432 0.363
Ag 0.250 0.866 -0.000
Ag 0.750 0.634 -0.000
Ag 0.750 0.134 0.000
Ag 0.250 0.366 0.000
C 0.128 0.378 0.255
C 0.372 0.122 0.745
C 0.872 0.622 0.745
C 0.628 0.878 0.255
O 0.549 0.017 0.805
O 0.810 0.560 0.620
O 0.690... |
Below is a description of a material. | The chemical formula is: Ba4YZr.
The XRD pattern shows main peaks at: 15.3°(0.17), 25.1°(0.16), 29.5°(1.0), 30.8°(0.51), 35.8°(0.1), 39.1°(0.05), 44.2°(0.07), 47.0°(0.36), 51.5°(0.31), 60.4°(0.12), 61.2°(0.22), 72.2°(0.21), 83.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-64506 | 7.10 7.10 7.10
60 60 60
Ba 0.123 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.123 0.626
Ba 0.626 0.626 0.123
Y 0.250 0.250 0.250
Zr 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4ScBe.
The XRD pattern shows main peaks at: 15.2°(0.88), 29.3°(1.0), 30.6°(0.88), 35.5°(0.37), 38.8°(0.27), 46.7°(0.35), 51.1°(0.38), 53.6°(0.21), 60.0°(0.13), 60.8°(0.35), 63.8°(0.09), 66.0°(0.11), 71.7°(0.22), 75.2°(0.06), 82.6°(0.07), 83.3°(0.08), 86.0°(0.06), 88.0°(0.05).
Generate atomic ... | JVASP-64225 | 7.15 7.15 7.15
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
Sc 0.000 0.000 0.000
Be 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: BeGe4Pt.
The XRD pattern shows main peaks at: 20.2°(0.29), 23.3°(0.32), 33.2°(0.3), 39.2°(1.0), 41.0°(0.37), 52.3°(0.08), 53.8°(0.13), 59.4°(0.11), 63.4°(0.32), 69.8°(0.2), 73.5°(0.05), 74.7°(0.07), 79.5°(0.05), 83.0°(0.11), 84.2°(0.14).
Generate atomic structure description with lattice length... | JVASP-65180 | 5.39 5.39 5.39
60 60 60
Be 0.000 0.000 0.000
Ge 0.125 0.625 0.625
Ge 0.625 0.625 0.625
Ge 0.625 0.125 0.625
Ge 0.625 0.625 0.125
Pt 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4TaHg.
The XRD pattern shows main peaks at: 25.6°(0.37), 30.1°(1.0), 31.4°(0.3), 45.0°(0.16), 47.9°(0.35), 52.5°(0.33), 59.3°(0.08), 61.7°(0.14), 62.5°(0.13), 71.6°(0.09), 73.8°(0.24), 85.2°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64083 | 6.97 6.97 6.97
60 60 60
Ba 0.124 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.124 0.625
Ba 0.625 0.625 0.124
Ta 0.000 0.000 0.000
Hg 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Na4BeSn.
The XRD pattern shows main peaks at: 18.0°(0.51), 20.8°(0.41), 29.6°(0.44), 34.9°(1.0), 36.5°(0.26), 46.4°(0.14), 47.7°(0.22), 52.6°(0.2), 56.1°(0.31), 61.5°(0.17), 64.7°(0.12), 65.7°(0.11), 69.8°(0.09), 72.7°(0.11), 73.7°(0.09), 80.5°(0.06), 85.2°(0.11), 88.0°(0.22).
Generate atomic s... | JVASP-65126 | 6.03 6.03 6.03
60 60 60
Na 0.125 0.625 0.625
Na 0.625 0.625 0.625
Na 0.625 0.125 0.625
Na 0.625 0.625 0.125
Be 0.000 0.000 0.000
Sn 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4BeNb.
The XRD pattern shows main peaks at: 15.6°(0.56), 18.0°(0.07), 25.6°(0.07), 30.1°(1.0), 31.4°(0.72), 36.5°(0.22), 39.9°(0.16), 48.0°(0.34), 52.5°(0.37), 55.1°(0.13), 61.7°(0.13), 62.5°(0.32), 65.6°(0.06), 67.9°(0.07), 73.8°(0.22), 77.5°(0.05), 85.3°(0.07), 86.0°(0.06).
Generate atomic ... | JVASP-63999 | 6.97 6.97 6.97
60 60 60
Ba 0.125 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.125 0.625
Ba 0.625 0.625 0.125
Be 0.250 0.250 0.250
Nb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ti3Sn.
The XRD pattern shows main peaks at: 17.6°(0.1), 25.3°(0.17), 25.8°(0.33), 29.9°(0.15), 31.1°(0.06), 34.2°(0.09), 35.6°(0.35), 37.9°(0.46), 39.3°(0.76), 40.5°(1.0), 49.1°(0.08), 50.2°(0.06), 53.0°(0.21), 62.2°(0.21), 64.9°(0.09), 69.4°(0.13), 70.3°(0.21), 75.2°(0.28), 77.7°(0.11), 78.6°(... | JVASP-91528 | 4.74 5.75 5.98
118 90 90
Ti 0.750 0.823 0.647
Ti 0.250 0.177 0.353
Ti 0.750 0.833 0.146
Ti 0.250 0.687 0.854
Ti 0.250 0.167 0.854
Ti 0.750 0.313 0.146
Sn 0.750 0.333 0.665
Sn 0.250 0.667 0.335 |
Below is a description of a material. | The chemical formula is: BeNbW.
The XRD pattern shows main peaks at: 15.0°(0.46), 30.2°(0.43), 33.9°(0.69), 40.4°(1.0), 46.0°(0.13), 47.4°(0.36), 50.0°(0.1), 51.2°(0.06), 57.3°(0.26), 65.0°(0.25), 68.2°(0.16), 69.3°(0.11), 77.4°(0.1), 79.5°(0.12), 81.3°(0.08), 83.4°(0.26), 87.3°(0.08).
Generate atomic structure descrip... | JVASP-65139 | 6.22 6.22 6.22
154 154 35
Be 0.004 0.004 0.000
Nb 0.350 0.350 0.000
W 0.646 0.646 0.000 |
Below is a description of a material. | The chemical formula is: Ba4InBi.
The XRD pattern shows main peaks at: 25.0°(0.32), 29.4°(1.0), 30.7°(0.31), 44.0°(0.13), 46.9°(0.35), 51.3°(0.31), 57.9°(0.06), 60.2°(0.12), 61.0°(0.14), 69.9°(0.07), 72.0°(0.23), 75.5°(0.05), 83.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-64574 | 7.12 7.12 7.12
60 60 60
Ba 0.128 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.128 0.624
Ba 0.624 0.624 0.128
In 0.000 0.000 0.000
Bi 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: ReBiO4.
The XRD pattern shows main peaks at: 11.7°(0.07), 23.7°(0.1), 28.6°(1.0), 32.1°(0.3), 37.7°(0.24), 39.1°(0.07), 43.8°(0.17), 46.9°(0.15), 48.0°(0.07), 50.3°(0.39), 55.1°(0.23), 55.8°(0.28), 58.0°(0.12), 58.9°(0.07), 62.3°(0.19), 75.1°(0.12), 76.0°(0.06), 78.5°(0.06), 79.6°(0.07), 80.8°(... | JVASP-97692 | 3.87 5.58 7.83
90 104 90
Re 0.917 0.250 0.833
Re 0.083 0.750 0.167
Bi 0.688 0.250 0.377
Bi 0.312 0.750 0.623
O 0.813 0.016 0.627
O 0.187 0.984 0.373
O 0.187 0.516 0.373
O 0.813 0.484 0.627
O 0.000 0.000 0.000
O 0.000 0.500 0.000
O 0.410 0.250 0.820
O 0.590 0.750 0.180 |
Below is a description of a material. | The chemical formula is: Ba4HgP.
The XRD pattern shows main peaks at: 15.7°(0.18), 18.1°(0.14), 25.7°(0.22), 30.2°(1.0), 31.6°(0.49), 36.7°(0.07), 40.1°(0.07), 41.2°(0.06), 45.3°(0.1), 48.2°(0.37), 52.8°(0.31), 62.1°(0.14), 62.9°(0.2), 72.1°(0.05), 74.3°(0.24), 78.0°(0.05), 85.9°(0.07).
Generate atomic structure descri... | JVASP-64128 | 6.93 6.93 6.93
60 60 60
Ba 0.121 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.121 0.626
Ba 0.626 0.626 0.121
Hg 0.250 0.250 0.250
P 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: K6Na3AlSb4.
The XRD pattern shows main peaks at: 19.7°(0.37), 20.2°(0.53), 24.4°(0.18), 26.5°(0.38), 27.5°(0.12), 31.9°(1.0), 34.2°(0.2), 35.4°(0.33), 40.1°(0.24), 41.1°(0.12), 50.0°(0.21), 53.8°(0.1), 54.5°(0.1), 55.1°(0.15).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-97400 | 10.16 10.16 10.48
90 90 120
K 0.207 0.415 0.541
K 0.793 0.207 0.041
K 0.415 0.207 0.041
K 0.585 0.793 0.541
K 0.207 0.793 0.541
K 0.793 0.585 0.459
K 0.793 0.207 0.459
K 0.793 0.585 0.041
K 0.415 0.207 0.459
K 0.585 0.793 0.959
K 0.207 0.415 0.959
K 0.207 0.793 0.959
Na 0.769 0.884 0.250
Na 0.231 0.116 0.750
Na 0.884 0... |
Below is a description of a material. | The chemical formula is: LiBS2O8.
The XRD pattern shows main peaks at: 14.1°(0.41), 15.1°(0.4), 20.8°(0.2), 21.9°(0.69), 22.5°(0.09), 23.4°(1.0), 24.5°(0.36), 25.1°(0.3), 26.3°(0.08), 27.9°(0.07), 28.5°(0.11), 31.3°(0.07), 31.9°(0.13), 32.6°(0.06), 37.1°(0.07), 40.6°(0.07).
Generate atomic structure description with la... | JVASP-97311 | 7.61 9.25 8.53
90 92 90
Li 0.238 0.119 0.534
Li 0.238 0.881 0.034
Li 0.720 0.673 0.869
Li 0.720 0.327 0.369
B 0.217 0.404 0.019
B 0.217 0.596 0.519
B 0.733 0.851 0.397
B 0.733 0.149 0.897
S 0.087 0.836 0.372
S 0.643 0.947 0.102
S 0.643 0.053 0.602
S 0.087 0.164 0.872
S 0.120 0.380 0.320
S 0.574 0.618 0.517
S 0.574 0.38... |
Below is a description of a material. | The chemical formula is: HfBe2Ru.
The XRD pattern shows main peaks at: 26.5°(1.0), 41.5°(0.68), 43.0°(0.28), 47.7°(0.11), 48.6°(0.21), 56.2°(0.25), 66.1°(0.07), 66.9°(0.15), 70.5°(0.13), 71.2°(0.07), 84.5°(0.08), 85.9°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-65002 | 4.64 4.64 4.64
132 132 69
Hf 0.500 0.500 0.000
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500
Ru 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: Ba4VHg.
The XRD pattern shows main peaks at: 15.5°(0.14), 17.9°(0.08), 25.5°(0.23), 30.0°(1.0), 31.3°(0.4), 44.9°(0.1), 47.8°(0.37), 52.4°(0.28), 61.5°(0.13), 62.3°(0.18), 71.4°(0.05), 73.6°(0.23), 77.2°(0.05), 85.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-64643 | 6.99 6.99 6.99
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
V 0.000 0.000 0.000
Hg 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Li4BeW.
The XRD pattern shows main peaks at: 22.7°(1.0), 26.3°(0.54), 37.5°(0.48), 44.3°(0.63), 46.4°(0.16), 54.1°(0.07), 59.4°(0.22), 61.1°(0.2), 67.7°(0.18), 72.4°(0.18), 80.1°(0.07), 84.6°(0.16), 86.0°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-65090 | 4.79 4.79 4.79
60 60 60
Li 0.124 0.625 0.625
Li 0.625 0.625 0.625
Li 0.625 0.124 0.625
Li 0.625 0.625 0.124
Be 0.000 0.000 0.000
W 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: LaNbO4.
The XRD pattern shows main peaks at: 18.6°(0.06), 27.3°(1.0), 28.7°(0.89), 30.9°(0.23), 32.1°(0.22), 34.2°(0.14), 42.7°(0.06), 45.1°(0.26), 45.8°(0.16), 46.8°(0.28), 49.4°(0.12), 52.8°(0.13), 53.5°(0.22), 56.3°(0.19), 58.8°(0.12), 59.5°(0.08), 73.5°(0.06).
Generate atomic structure desc... | JVASP-98385 | 5.25 5.59 6.87
112 110 94
La 0.379 0.129 0.759
La 0.621 0.871 0.241
Nb 0.854 0.604 0.708
Nb 0.146 0.396 0.292
O 0.803 0.143 0.088
O 0.284 0.445 0.088
O 0.197 0.857 0.912
O 0.716 0.555 0.912
O 0.582 0.771 0.565
O 0.983 0.293 0.565
O 0.418 0.229 0.435
O 0.017 0.707 0.435 |
Below is a description of a material. | The chemical formula is: YH16C4N9O16.
The XRD pattern shows main peaks at: 8.4°(0.48), 14.5°(0.97), 16.6°(1.0), 19.4°(0.62), 22.8°(0.82), 24.5°(0.47), 25.3°(0.23), 28.0°(0.43), 28.5°(0.39), 29.2°(0.46), 30.2°(0.69), 31.4°(0.44), 32.8°(0.2), 33.3°(0.2), 38.1°(0.3), 38.7°(0.32), 39.8°(0.31), 41.9°(0.27), 43.3°(0.2), 46.1... | JVASP-97944 | 11.02 11.02 6.24
88 91 33
Y -0.018 0.018 0.980
H 0.701 0.937 0.016
H 0.063 0.299 0.016
H 0.896 0.032 0.509
H 0.968 0.104 0.509
H 0.547 0.330 0.751
H 0.576 0.648 0.281
H 0.352 0.424 0.281
H 0.670 0.453 0.751
H 0.297 0.339 0.179
H 0.170 0.615 0.969
H 0.385 0.830 0.969
H 0.033 0.745 0.735
H 0.255 -0.033 0.735
H 0.713 0.47... |
Below is a description of a material. | The chemical formula is: ZrNi5.
The XRD pattern shows main peaks at: 38.0°(0.34), 44.9°(1.0), 47.0°(0.33), 73.5°(0.28), 81.3°(0.23).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14553 | 4.73 4.73 4.73
60 60 60
Zr 0.000 0.000 0.000
Ni 0.250 0.250 0.250
Ni 0.624 0.624 0.624
Ni 0.624 0.624 0.128
Ni 0.128 0.624 0.624
Ni 0.624 0.128 0.624 |
Below is a description of a material. | The chemical formula is: S2N2Cl.
The XRD pattern shows main peaks at: 14.7°(0.24), 17.2°(0.76), 20.2°(1.0), 21.3°(0.32), 24.2°(0.22), 24.9°(0.18), 25.4°(0.16), 26.2°(0.24), 27.6°(0.32), 28.4°(0.83), 29.5°(0.31), 30.4°(0.57), 31.3°(0.52), 31.7°(0.93), 32.9°(0.99), 34.4°(0.49), 35.1°(0.17), 35.7°(0.3), 37.4°(0.28), 54.5°... | JVASP-97824 | 6.47 9.43 13.22
114 90 90
S 0.374 0.047 0.715
S 0.193 0.326 0.567
S 0.739 0.638 0.212
S 0.807 0.674 0.433
S 0.126 0.047 0.215
S 0.307 0.326 0.067
S 0.065 0.734 0.847
S 0.693 0.674 0.933
S 0.761 0.638 0.712
S 0.239 0.362 0.288
S 0.874 0.953 0.785
S 0.435 0.734 0.347
S 0.935 0.266 0.153
S 0.565 0.266 0.653
S 0.261 0.362 ... |
Below is a description of a material. | The chemical formula is: Ba4TiBr.
The XRD pattern shows main peaks at: 14.9°(0.39), 24.4°(0.1), 28.7°(1.0), 30.0°(0.63), 34.8°(0.19), 38.1°(0.12), 45.8°(0.37), 50.1°(0.38), 52.6°(0.09), 58.8°(0.14), 59.5°(0.29), 64.6°(0.05), 70.2°(0.24), 73.5°(0.05), 80.8°(0.08), 81.4°(0.06).
Generate atomic structure description with ... | JVASP-64843 | 7.28 7.28 7.28
60 60 60
Ba 0.123 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.123 0.626
Ba 0.626 0.626 0.123
Ti 0.000 0.000 0.000
Br 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: H5N3O3.
The XRD pattern shows main peaks at: 15.7°(0.39), 19.4°(0.15), 21.9°(0.11), 22.5°(0.41), 27.3°(0.87), 27.8°(0.97), 29.9°(0.26), 31.6°(0.13), 32.3°(0.12), 34.3°(1.0), 35.8°(0.5), 37.0°(0.1), 37.9°(0.08), 38.7°(0.3), 43.9°(0.13), 47.7°(0.09), 49.2°(0.06), 51.4°(0.06), 59.8°(0.06), 62.1°(0... | JVASP-98060 | 5.54 7.89 8.11
90 90 90
H 0.573 0.524 0.188
H 0.481 0.680 0.739
H 0.427 0.476 0.812
H 0.701 0.452 0.365
H 0.981 0.820 0.761
H 0.793 0.326 0.038
H 0.299 0.548 0.635
H 0.972 0.455 0.146
H 0.519 0.320 0.261
H 0.799 0.952 0.865
H 0.073 0.976 0.312
H 0.528 0.955 0.646
H 0.293 0.174 0.462
H 0.207 0.674 0.962
H 0.028 0.545 0.... |
Below is a description of a material. | The chemical formula is: Mg2Al4Si5O18.
The XRD pattern shows main peaks at: 10.4°(1.0), 18.0°(0.14), 18.9°(0.08), 21.6°(0.37), 26.2°(0.33), 28.3°(0.39), 29.2°(0.34), 33.6°(0.14), 38.3°(0.08), 53.8°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-98581 | 9.41 9.78 9.89
119 90 90
Mg 0.250 0.662 0.325
Mg 0.250 0.338 0.675
Mg 0.750 0.338 0.675
Mg 0.750 0.662 0.325
Al 0.750 0.000 0.500
Al 0.250 0.500 0.500
Al 0.250 0.000 0.500
Al 0.750 0.500 0.500
Al 0.500 0.359 0.102
Al 0.000 0.743 0.102
Al 0.000 0.257 0.898
Al 0.500 0.641 0.898
Si 0.500 0.103 0.730
Si 0.500 0.271 0.386
S... |
Below is a description of a material. | The chemical formula is: LaCN2F.
The XRD pattern shows main peaks at: 20.3°(0.46), 22.7°(0.43), 23.3°(0.09), 27.7°(1.0), 30.6°(0.46), 34.2°(0.19), 40.4°(0.54), 43.1°(0.49), 45.3°(0.11), 46.5°(0.13), 46.9°(0.16), 47.6°(0.1), 51.2°(0.09), 51.6°(0.09), 52.7°(0.28), 54.7°(0.06), 57.1°(0.17), 65.3°(0.1), 68.2°(0.08), 72.8°(... | JVASP-98247 | 3.87 4.79 7.82
90 90 113
La 0.778 0.556 0.250
La 0.222 0.444 0.750
C 0.500 0.000 0.500
C 0.500 0.000 0.000
N 0.368 0.736 0.052
N 0.632 0.264 0.552
N 0.368 0.736 0.448
N 0.632 0.264 0.948
F 0.919 0.838 0.750
F 0.081 0.162 0.250 |
Below is a description of a material. | The chemical formula is: V2CuO6.
The XRD pattern shows main peaks at: 20.5°(0.18), 26.5°(0.43), 27.7°(0.18), 29.4°(1.0), 31.3°(0.27), 34.0°(0.17), 38.2°(0.15), 39.0°(0.12), 39.3°(0.11), 41.8°(0.1), 44.9°(0.14), 48.1°(0.06), 49.5°(0.09), 51.3°(0.24), 54.6°(0.07), 57.9°(0.11), 61.1°(0.16), 62.6°(0.25), 64.8°(0.09), 73.4°... | JVASP-87222 | 3.58 5.02 6.50
107 93 112
V 0.205 0.379 0.651
V 0.791 0.621 0.349
Cu 0.998 -0.000 -0.000
O 0.029 0.052 0.720
O 0.967 0.948 0.280
O 0.407 0.685 0.891
O 0.589 0.315 0.109
O 0.299 0.614 0.432
O 0.697 0.386 0.568 |
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