instruction stringclasses 1
value | input stringlengths 172 435 | id stringlengths 7 12 | output stringlengths 43 2.84k |
|---|---|---|---|
Below is a description of a material. | The chemical formula is: V6O7F5.
The XRD pattern shows main peaks at: 26.5°(0.97), 27.7°(1.0), 35.7°(0.55), 38.7°(0.11), 40.0°(0.13), 40.4°(0.11), 41.1°(0.22), 42.7°(0.05), 44.3°(0.07), 52.6°(0.28), 53.1°(0.33), 54.4°(0.43), 57.3°(0.17), 62.2°(0.08), 64.2°(0.07), 67.8°(0.19), 68.2°(0.2), 83.0°(0.06).
Generate atomic st... | JVASP-43842 | 4.66 4.66 9.01
89 90 92
V 0.985 0.003 0.008
V 0.027 0.027 0.333
V 0.003 0.985 0.658
V 0.519 0.457 0.154
V 0.499 0.499 0.833
V 0.457 0.519 0.513
O 0.809 0.192 0.168
O 0.695 0.703 0.668
O 0.703 0.695 0.999
O 0.301 0.287 0.998
O 0.319 0.319 0.333
O 0.192 0.809 0.499
O 0.287 0.301 0.669
F 0.797 0.196 0.832
F 0.210 0.797 0.... |
Below is a description of a material. | The chemical formula is: Nd3S2Br5.
The XRD pattern shows main peaks at: 18.2°(0.23), 19.5°(0.63), 21.4°(0.36), 23.8°(0.27), 24.9°(0.3), 25.9°(0.15), 29.3°(0.13), 30.3°(0.25), 31.2°(1.0), 32.1°(0.24), 33.0°(0.42), 35.1°(0.21), 36.3°(0.25), 38.1°(0.11), 39.6°(0.52), 41.4°(0.31), 43.2°(0.11), 44.5°(0.37), 47.0°(0.1), 68.3... | JVASP-98494 | 6.87 7.24 22.58
90 90 90
Nd 0.056 0.953 0.250
Nd 0.444 0.453 0.250
Nd 0.944 0.047 0.750
Nd 0.054 0.380 0.103
Nd 0.554 0.120 0.897
Nd 0.446 0.880 0.397
Nd 0.946 0.620 0.603
Nd 0.946 0.620 0.897
Nd 0.446 0.880 0.103
Nd 0.554 0.120 0.603
Nd 0.054 0.380 0.397
Nd 0.556 0.547 0.750
S 0.694 0.834 0.826
S 0.194 0.666 0.326
S 0... |
Below is a description of a material. | The chemical formula is: Ho3Co2Ge4.
The XRD pattern shows main peaks at: 24.0°(0.1), 24.8°(0.33), 33.6°(0.58), 34.4°(1.0), 35.2°(0.67), 36.2°(0.1), 39.1°(0.11), 40.3°(0.11), 41.0°(0.17), 43.5°(0.41), 43.7°(0.45), 49.1°(0.1), 52.0°(0.14), 56.8°(0.23), 57.5°(0.18), 61.5°(0.18), 65.9°(0.16), 70.2°(0.11), 74.3°(0.29), 78.4... | JVASP-89901 | 4.14 5.69 7.99
106 90 111
Ho 0.376 0.751 0.307
Ho 0.624 0.249 0.693
Ho 0.000 0.000 0.000
Co 0.307 0.615 0.627
Co 0.693 0.385 0.373
Ge 0.096 0.191 0.397
Ge 0.904 0.809 0.603
Ge 0.706 0.413 0.081
Ge 0.294 0.587 0.919 |
Below is a description of a material. | The chemical formula is: YAl3.
The XRD pattern shows main peaks at: 22.0°(0.62), 24.6°(1.0), 25.5°(0.3), 33.9°(0.33), 40.3°(0.9), 42.9°(0.15), 44.4°(0.12), 44.9°(0.17), 48.7°(0.14), 50.5°(0.09), 55.8°(0.14), 57.0°(0.1), 60.7°(0.08), 61.8°(0.11), 63.8°(0.11), 71.0°(0.12), 76.8°(0.14).
Generate atomic structure descripti... | JVASP-4729 | 8.08 8.08 4.22
90 90 120
Y 0.333 0.667 0.250
Y 0.667 0.333 0.750
Al 0.122 0.245 0.250
Al 0.878 0.122 0.750
Al 0.245 0.122 0.750
Al 0.755 0.878 0.250
Al 0.122 0.878 0.250
Al 0.878 0.755 0.750 |
Below is a description of a material. | The chemical formula is: Sr2TaN3.
The XRD pattern shows main peaks at: 14.1°(0.12), 15.7°(0.58), 21.1°(0.16), 21.5°(0.4), 22.3°(0.19), 26.6°(0.18), 28.4°(0.36), 28.7°(0.14), 29.7°(1.0), 31.2°(0.82), 31.7°(0.93), 32.5°(0.46), 33.7°(0.5), 34.8°(0.22), 39.2°(0.14), 40.7°(0.3), 42.5°(0.12), 53.3°(0.24), 54.4°(0.16), 56.0°(... | JVASP-97336 | 6.02 6.40 12.60
88 87 61
Sr 0.847 0.768 0.077
Sr 0.056 0.404 0.359
Sr 0.944 0.596 0.641
Sr 0.460 0.596 0.859
Sr 0.614 0.232 0.577
Sr 0.153 0.232 0.923
Sr 0.386 0.768 0.423
Sr 0.540 0.404 0.141
Ta 0.768 0.997 0.836
Ta 0.232 0.003 0.164
Ta 0.765 0.003 0.336
Ta 0.235 0.997 0.664
N 0.500 0.999 0.750
N 0.804 0.813 0.460
N 0... |
Below is a description of a material. | The chemical formula is: Ba4YRh.
The XRD pattern shows main peaks at: 15.5°(0.14), 25.5°(0.18), 30.0°(1.0), 31.4°(0.49), 36.4°(0.1), 45.0°(0.07), 47.9°(0.33), 52.4°(0.33), 61.6°(0.12), 62.4°(0.2), 73.7°(0.22), 77.3°(0.05), 85.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-63913 | 6.98 6.98 6.98
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
Y 0.000 0.000 0.000
Rh 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: BaSm2CoO5.
The XRD pattern shows main peaks at: 25.0°(0.09), 27.2°(0.37), 28.3°(0.05), 30.2°(0.41), 32.1°(1.0), 39.6°(0.14), 41.1°(0.09), 43.3°(0.18), 45.4°(0.17), 48.7°(0.13), 51.9°(0.06), 54.9°(0.22), 55.5°(0.18), 56.7°(0.15), 58.4°(0.1), 62.9°(0.06), 83.4°(0.06).
Generate atomic structure de... | JVASP-87903 | 3.74 5.91 6.87
115 105 89
Ba 0.000 0.000 0.000
Sm 0.797 0.297 0.594
Sm 0.203 0.703 0.406
Co 0.500 0.500 0.000
O 0.353 0.596 0.705
O 0.647 0.404 0.295
O 0.647 0.891 0.295
O 0.353 0.109 0.705
O 0.000 0.500 0.000 |
Below is a description of a material. | The chemical formula is: LiTaO3.
The XRD pattern shows main peaks at: 22.6°(0.58), 23.2°(1.0), 32.6°(0.71), 33.1°(0.44), 40.4°(0.28), 46.0°(0.13), 47.5°(0.21), 52.2°(0.25), 53.2°(0.2), 53.6°(0.25), 57.9°(0.18), 58.8°(0.34), 68.3°(0.14), 73.3°(0.19), 74.1°(0.07), 76.7°(0.06), 79.2°(0.08), 83.6°(0.11), 87.4°(0.06).
Gener... | JVASP-49773 | 5.41 5.41 3.94
90 90 89
Li -0.000 0.500 0.500
Li 0.500 -0.000 0.500
Ta 1.000 -0.000 0.000
Ta 0.500 0.500 0.000
O 0.000 0.000 0.500
O 0.176 0.676 0.000
O 0.324 0.176 0.000
O 0.500 0.500 0.500
O 0.676 0.824 0.000
O 0.824 0.324 0.000 |
Below is a description of a material. | The chemical formula is: BiClO.
The XRD pattern shows main peaks at: 12.0°(0.47), 24.0°(0.14), 25.7°(1.0), 32.2°(0.61), 33.3°(0.91), 34.5°(0.07), 36.4°(0.11), 40.6°(0.27), 46.2°(0.29), 49.4°(0.28), 52.8°(0.08), 53.6°(0.29), 54.8°(0.24), 58.1°(0.38), 60.2°(0.14), 67.5°(0.11), 74.5°(0.2), 76.7°(0.11), 77.3°(0.09), 88.0°(... | JVASP-3534 | 3.93 3.93 7.40
90 90 90
Bi 0.000 0.500 0.828
Bi 0.500 0.000 0.172
Cl 0.500 0.000 0.647
Cl 0.000 0.500 0.353
O 0.000 0.000 0.000
O 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: CrS2.
The XRD pattern shows main peaks at: 19.4°(0.71), 30.4°(1.0), 32.2°(0.14), 40.1°(0.15), 49.9°(0.22), 51.2°(0.39), 59.6°(0.23), 61.8°(0.1), 73.2°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15831 | 5.17 5.17 6.14
114 114 90
Cr 0.250 0.750 0.500
Cr 0.000 0.000 0.000
S 0.883 0.875 0.250
S 0.625 0.117 0.750
S 0.367 0.375 0.250
S 0.125 0.633 0.750 |
Below is a description of a material. | The chemical formula is: Li2MnCuO4.
The XRD pattern shows main peaks at: 18.4°(1.0), 18.8°(0.97), 34.3°(0.27), 35.0°(0.09), 36.5°(0.23), 37.2°(0.27), 38.1°(0.2), 41.5°(0.58), 45.0°(0.53), 47.1°(0.1), 48.3°(0.09), 61.7°(0.14), 62.7°(0.28), 64.1°(0.14), 65.4°(0.25), 79.4°(0.12), 81.6°(0.12).
Generate atomic structure des... | JVASP-43424 | 5.94 5.94 6.03
123 123 85
Li 0.000 0.500 0.500
Li 0.500 0.500 0.500
Li 0.500 0.000 0.000
Li 0.500 0.500 0.000
Mn -0.000 0.500 -0.000
Mn 0.500 0.000 0.500
Cu 0.000 0.000 0.500
Cu 0.000 0.000 0.000
O 0.234 0.738 0.018
O 0.271 0.240 0.489
O 0.262 0.766 0.482
O 0.760 0.729 0.011
O 0.240 0.271 0.989
O 0.738 0.234 0.518
O 0.... |
Below is a description of a material. | The chemical formula is: Ba4VMo.
The XRD pattern shows main peaks at: 15.7°(0.28), 25.7°(0.13), 30.2°(1.0), 31.6°(0.63), 36.7°(0.15), 40.1°(0.09), 45.3°(0.05), 48.2°(0.36), 52.8°(0.35), 55.4°(0.07), 62.1°(0.12), 62.9°(0.24), 74.3°(0.23), 77.9°(0.05), 85.8°(0.07), 86.5°(0.05).
Generate atomic structure description with ... | JVASP-64130 | 6.93 6.93 6.93
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
Mo 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Sm2SeO2.
The XRD pattern shows main peaks at: 25.6°(0.12), 26.1°(0.08), 29.1°(1.0), 36.9°(0.44), 38.8°(0.11), 46.1°(0.34), 47.4°(0.19), 53.4°(0.09), 55.4°(0.17), 59.7°(0.09), 60.4°(0.11), 61.8°(0.16), 68.2°(0.06), 72.5°(0.06), 73.5°(0.06), 74.9°(0.13), 79.2°(0.1), 85.3°(0.06), 86.3°(0.06).
Gene... | JVASP-3252 | 3.94 3.94 6.96
90 90 119
Sm 0.333 0.667 0.289
Sm 0.667 0.333 0.711
Se 0.000 0.000 0.000
O 0.333 0.667 0.626
O 0.667 0.333 0.374 |
Below is a description of a material. | The chemical formula is: PdF3.
The XRD pattern shows main peaks at: 23.4°(1.0), 31.5°(0.35), 35.1°(0.16), 42.7°(0.12), 47.9°(0.16), 51.4°(0.28), 53.6°(0.08), 56.4°(0.15), 60.8°(0.11), 63.0°(0.09), 65.7°(0.06), 76.7°(0.05), 79.1°(0.07), 85.6°(0.06).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-14081 | 5.11 5.11 7.42
90 90 119
Pd 0.667 0.333 0.657
Pd 0.333 0.667 0.343
Pd 0.000 0.000 0.000
F 0.661 0.710 0.184
F 0.049 0.339 0.184
F 0.290 0.951 0.184
F 0.648 0.000 0.500
F 0.352 0.352 0.500
F 0.000 0.648 0.500
F 0.951 0.290 0.816
F 0.339 0.049 0.816
F 0.710 0.661 0.816 |
Below is a description of a material. | The chemical formula is: HfTlCuS3.
The XRD pattern shows main peaks at: 22.1°(1.0), 25.2°(0.51), 26.5°(0.37), 30.9°(0.33), 32.1°(0.77), 35.9°(0.36), 36.8°(0.42), 37.3°(0.27), 41.6°(0.28), 42.6°(0.33), 44.4°(0.29), 45.1°(0.28), 49.2°(0.21), 52.4°(0.16), 54.5°(0.18), 56.7°(0.18), 59.3°(0.16), 63.0°(0.17), 67.0°(0.16), 69... | JVASP-98173 | 3.71 7.31 9.76
90 90 104
Hf 0.000 0.000 0.500
Hf 0.000 0.000 0.000
Tl 0.256 0.513 0.250
Tl 0.744 0.487 0.750
Cu 0.458 0.916 0.750
Cu 0.542 0.084 0.250
S 0.377 0.755 0.546
S 0.623 0.245 0.454
S 0.623 0.245 0.046
S 0.060 0.120 0.750
S 0.940 0.880 0.250
S 0.377 0.755 0.954 |
Below is a description of a material. | The chemical formula is: LiYSe2.
The XRD pattern shows main peaks at: 13.7°(0.24), 25.8°(0.2), 27.0°(0.09), 31.5°(1.0), 34.5°(0.1), 44.7°(0.34), 45.5°(0.32), 55.7°(0.18), 57.1°(0.06), 65.8°(0.1), 74.1°(0.15), 75.3°(0.15), 82.5°(0.06), 83.0°(0.11).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-1837 | 6.86 6.86 6.86
34 34 34
Li 0.500 0.500 0.500
Y 0.000 0.000 0.000
Se 0.248 0.248 0.248
Se 0.752 0.752 0.752 |
Below is a description of a material. | The chemical formula is: NaFePO4.
The XRD pattern shows main peaks at: 19.4°(0.23), 23.4°(0.1), 24.8°(0.09), 32.8°(1.0), 33.8°(0.08), 36.0°(0.36), 42.5°(0.07), 47.9°(0.27), 50.9°(0.11), 53.9°(0.1), 58.7°(0.11), 60.8°(0.09), 62.0°(0.14), 63.9°(0.14), 66.5°(0.14), 69.1°(0.07), 83.2°(0.06), 85.5°(0.07).
Generate atomic st... | JVASP-48383 | 5.02 5.02 6.81
90 90 65
Na 0.314 0.314 0.750
Na 0.686 0.686 0.250
Fe 0.000 0.000 0.000
Fe 0.000 0.000 0.500
P 0.337 0.337 0.250
P 0.663 0.663 0.750
O 0.210 0.679 0.250
O 0.321 0.790 0.750
O 0.230 0.230 0.066
O 0.230 0.230 0.434
O 0.770 0.770 0.566
O 0.770 0.770 0.934
O 0.679 0.210 0.250
O 0.790 0.321 0.750 |
Below is a description of a material. | The chemical formula is: LiNiN.
The XRD pattern shows main peaks at: 26.0°(0.14), 28.9°(1.0), 39.2°(0.45), 51.2°(0.21), 53.4°(0.06), 58.2°(0.09), 59.8°(0.11), 61.8°(0.19), 66.3°(0.09), 77.1°(0.11), 82.5°(0.07), 84.3°(0.07), 88.3°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-18544 | 3.57 3.57 3.43
90 90 120
Li 0.000 0.000 0.500
Ni 0.667 0.333 0.000
N 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: MgIn2O4.
The XRD pattern shows main peaks at: 17.0°(0.17), 19.9°(0.15), 28.2°(0.64), 32.9°(1.0), 33.3°(0.91), 34.4°(0.08), 49.8°(0.17), 53.2°(0.31), 57.5°(0.12), 58.3°(0.47), 65.3°(0.07), 86.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-53071 | 6.33 6.33 6.41
59 59 59
Mg 0.125 0.625 0.625
Mg 0.625 0.125 0.625
In 0.994 0.994 0.006
In 0.256 0.256 0.244
In 0.625 0.625 0.125
In 0.625 0.625 0.625
O 0.382 0.382 0.394
O 0.382 0.382 0.843
O 0.376 0.848 0.388
O 0.402 0.874 0.862
O 0.848 0.376 0.388
O 0.874 0.402 0.862
O 0.868 0.868 0.407
O 0.868 0.868 0.856 |
Below is a description of a material. | The chemical formula is: LiH4SNO4.
The XRD pattern shows main peaks at: 14.2°(0.37), 19.3°(0.16), 19.6°(0.12), 20.7°(0.46), 21.9°(1.0), 26.7°(0.08), 27.9°(0.29), 28.5°(0.46), 33.5°(0.2), 34.2°(0.35), 36.6°(0.12), 39.8°(0.08), 40.3°(0.16), 42.2°(0.2), 55.4°(0.05), 60.3°(0.16), 65.5°(0.06).
Generate atomic structure desc... | JVASP-97428 | 5.34 8.57 9.04
90 90 90
Li 0.256 0.809 0.416
Li 0.256 0.309 0.084
Li 0.756 0.191 0.584
Li 0.756 0.691 0.916
H 0.436 0.046 0.776
H 0.436 0.546 0.724
H 0.702 0.507 0.163
H 0.142 0.593 0.678
H 0.702 0.007 0.337
H 0.642 0.407 0.322
H 0.202 0.993 0.663
H 0.202 0.493 0.837
H 0.229 0.404 0.669
H 0.142 0.093 0.822
H 0.229 0.90... |
Below is a description of a material. | The chemical formula is: YbNi5.
The XRD pattern shows main peaks at: 22.6°(0.07), 31.2°(0.53), 37.4°(0.32), 43.4°(0.34), 44.1°(1.0), 46.1°(0.25), 60.8°(0.14), 63.6°(0.15), 65.2°(0.19), 72.1°(0.22), 79.7°(0.15), 83.9°(0.14), 85.5°(0.06), 88.1°(0.06).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-14997 | 4.81 4.81 3.94
90 90 120
Yb 0.000 0.000 0.000
Ni 0.333 0.667 0.000
Ni 0.667 0.333 0.000
Ni 0.500 0.000 0.500
Ni 0.500 0.500 0.500
Ni 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ba4TiNb.
The XRD pattern shows main peaks at: 15.6°(0.34), 25.6°(0.13), 30.1°(1.0), 31.5°(0.66), 36.5°(0.16), 40.0°(0.09), 48.1°(0.37), 52.6°(0.33), 55.3°(0.07), 61.9°(0.12), 62.7°(0.25), 74.0°(0.22), 77.7°(0.06), 85.5°(0.07), 86.2°(0.06).
Generate atomic structure description with lattice leng... | JVASP-64092 | 6.95 6.95 6.95
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
Ti 0.000 0.000 0.000
Nb 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: LiCuS.
The XRD pattern shows main peaks at: 26.1°(1.0), 26.4°(0.7), 29.5°(0.45), 37.5°(0.73), 46.7°(0.68), 48.2°(0.13), 53.6°(0.16), 54.2°(0.78), 56.2°(0.05), 60.7°(0.12), 61.3°(0.18), 73.7°(0.33), 80.4°(0.15), 86.6°(0.12).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-43079 | 3.89 3.89 6.84
90 90 120
Li 0.000 0.000 0.000
Li 0.000 0.000 0.500
Cu 0.333 0.667 0.250
Cu 0.667 0.333 0.750
S 0.333 0.667 0.750
S 0.667 0.333 0.250 |
Below is a description of a material. | The chemical formula is: Ba4NaRh.
The XRD pattern shows main peaks at: 15.3°(0.38), 25.2°(0.1), 29.6°(1.0), 31.0°(0.66), 35.9°(0.18), 39.3°(0.11), 47.2°(0.36), 51.7°(0.35), 54.3°(0.09), 60.7°(0.12), 61.5°(0.28), 66.8°(0.05), 72.6°(0.23), 76.2°(0.05), 83.8°(0.07), 84.5°(0.05).
Generate atomic structure description with ... | JVASP-64428 | 7.07 7.07 7.07
60 60 60
Ba 0.120 0.627 0.627
Ba 0.627 0.627 0.627
Ba 0.627 0.120 0.627
Ba 0.627 0.627 0.120
Na 0.250 0.250 0.250
Rh 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: ZrSn.
The XRD pattern shows main peaks at: 32.0°(0.81), 37.6°(1.0), 45.9°(0.3), 60.8°(0.49), 61.8°(0.05), 66.9°(0.1), 71.3°(0.14), 76.1°(0.14), 79.4°(0.12), 80.3°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90580 | 6.00 5.59 5.59
90 90 90
Zr 0.869 0.500 0.250
Zr 0.131 0.000 0.250
Zr 0.869 1.000 0.750
Zr 0.131 0.500 0.750
Sn 0.644 0.000 0.250
Sn 0.356 0.500 0.250
Sn 0.644 0.500 0.750
Sn 0.356 1.000 0.750 |
Below is a description of a material. | The chemical formula is: AlInO3.
The XRD pattern shows main peaks at: 14.7°(0.82), 29.7°(0.43), 31.5°(0.6), 32.4°(0.17), 35.0°(1.0), 43.9°(0.79), 56.2°(0.35), 58.4°(0.15), 64.8°(0.27), 67.9°(0.16), 73.9°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-50935 | 3.28 3.28 12.02
89 90 60
Al 0.333 0.333 0.250
Al 0.667 0.667 0.750
In -0.000 -0.000 -0.000
In -0.000 0.000 0.500
O 0.000 -0.000 0.250
O 0.000 -0.000 0.750
O 0.333 0.333 0.408
O 0.333 0.333 0.092
O 0.667 0.667 0.592
O 0.667 0.667 0.908 |
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: LiAgF2.
The XRD pattern shows main peaks at: 15.3°(1.0), 30.9°(0.17), 34.8°(0.24), 35.7°(0.53), 38.2°(0.22), 42.1°(0.87), 53.1°(0.21), 62.4°(0.18), 64.6°(0.12), 78.2°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-22698 | 2.98 2.98 11.58
89 90 59
Li -0.000 0.000 0.000
Li 0.000 0.000 0.500
Ag 0.667 0.667 0.250
Ag 0.333 0.333 0.750
F 0.333 0.333 0.095
F 0.667 0.667 0.595
F 0.667 0.667 0.905
F 0.333 0.333 0.405 |
Below is a description of a material. | The chemical formula is: Ba4BiTe.
The XRD pattern shows main peaks at: 25.3°(0.33), 29.8°(1.0), 31.1°(0.32), 44.6°(0.15), 47.5°(0.37), 52.0°(0.31), 58.7°(0.07), 61.1°(0.13), 61.9°(0.13), 70.9°(0.07), 73.0°(0.22), 76.6°(0.05), 84.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-64004 | 7.04 7.04 7.04
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
Bi 0.250 0.250 0.250
Te 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4MgGe.
The XRD pattern shows main peaks at: 15.2°(0.51), 25.0°(0.07), 29.4°(1.0), 30.7°(0.67), 35.6°(0.21), 39.0°(0.15), 46.9°(0.33), 51.3°(0.36), 53.8°(0.11), 60.2°(0.12), 61.0°(0.3), 64.0°(0.05), 66.3°(0.06), 72.0°(0.23), 75.5°(0.06), 83.0°(0.07), 83.7°(0.06).
Generate atomic structure desc... | JVASP-64783 | 7.12 7.12 7.12
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
Ge 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4LiRh.
The XRD pattern shows main peaks at: 15.6°(0.49), 18.0°(0.06), 25.5°(0.08), 30.0°(1.0), 31.4°(0.73), 36.4°(0.22), 39.8°(0.15), 47.9°(0.37), 52.4°(0.32), 55.0°(0.11), 61.6°(0.13), 62.4°(0.3), 65.5°(0.05), 67.8°(0.07), 73.7°(0.22), 77.3°(0.05), 85.1°(0.07), 85.8°(0.06).
Generate atomic s... | JVASP-64046 | 6.98 6.98 6.98
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
Li 0.250 0.250 0.250
Rh 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: YTi.
The XRD pattern shows main peaks at: 24.5°(0.12), 34.9°(1.0), 50.2°(0.17), 56.6°(0.05), 62.6°(0.34), 73.7°(0.1), 84.2°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37168 | 3.64 3.64 3.64
90 90 90
Y 0.000 0.000 0.000
Ti 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: KBaNb.
The XRD pattern shows main peaks at: 18.3°(0.65), 30.1°(1.0), 35.4°(0.38), 43.0°(0.18), 47.1°(0.17), 53.4°(0.4), 56.9°(0.13), 62.5°(0.12), 65.7°(0.13), 70.9°(0.17), 81.8°(0.07), 86.7°(0.19), 89.6°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-64315 | 5.94 5.94 5.94
60 60 60
K 0.000 0.000 0.000
Ba 0.750 0.750 0.750
Nb 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Mg3In.
The XRD pattern shows main peaks at: 16.2°(0.28), 23.5°(0.69), 28.3°(0.28), 32.7°(0.21), 34.3°(0.27), 37.1°(1.0), 45.0°(0.17), 47.3°(0.21), 48.1°(0.15), 58.5°(0.15), 63.2°(0.19), 63.9°(0.09), 69.5°(0.18), 71.3°(0.14).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-91653 | 5.23 6.32 6.32
119 90 90
Mg 0.750 0.166 0.333
Mg 0.750 0.166 0.834
Mg 0.750 0.667 0.834
Mg 0.250 0.834 0.667
Mg 0.250 0.834 0.166
Mg 0.250 0.333 0.166
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: Ho6ReO12.
The XRD pattern shows main peaks at: 28.8°(0.32), 29.6°(1.0), 34.1°(0.45), 48.5°(0.24), 49.4°(0.28), 57.4°(0.11), 58.2°(0.25), 58.6°(0.13), 61.4°(0.1), 71.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-50807 | 6.43 6.43 6.43
98 98 98
Ho 0.389 0.856 0.685
Ho 0.315 0.611 0.144
Ho 0.144 0.315 0.611
Ho 0.856 0.685 0.389
Ho 0.685 0.389 0.856
Ho 0.611 0.144 0.315
Re 0.000 0.000 0.000
O 0.823 0.410 0.568
O 0.432 0.177 0.590
O 0.926 0.702 0.036
O 0.590 0.432 0.177
O 0.410 0.568 0.823
O 0.177 0.590 0.432
O 0.568 0.823 0.410
O 0.702 0... |
Below is a description of a material. | The chemical formula is: Zr5Sb4.
The XRD pattern shows main peaks at: 30.0°(0.08), 34.4°(0.51), 35.1°(0.86), 36.3°(1.0), 45.3°(0.23), 51.4°(0.24), 56.1°(0.12), 62.2°(0.08), 63.8°(0.2), 73.5°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86899 | 8.85 8.85 5.97
90 90 120
Zr 0.282 0.282 0.750
Zr 0.667 0.333 0.000
Zr 0.333 0.667 0.000
Zr 0.000 0.718 0.750
Zr 0.667 0.333 0.500
Zr 0.282 0.000 0.250
Zr -0.000 0.282 0.250
Zr 0.718 0.000 0.750
Zr 0.718 0.718 0.250
Zr 0.333 0.667 0.500
Sb 0.000 0.388 0.750
Sb 0.000 0.000 0.500
Sb 0.612 0.612 0.750
Sb 0.388 0.000 0.750
... |
Below is a description of a material. | The chemical formula is: Ba4NbHg.
The XRD pattern shows main peaks at: 15.4°(0.05), 25.4°(0.26), 29.8°(1.0), 31.2°(0.37), 44.7°(0.13), 47.5°(0.34), 52.1°(0.29), 58.8°(0.05), 61.2°(0.12), 61.9°(0.15), 71.0°(0.06), 73.2°(0.21), 84.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-64721 | 7.03 7.03 7.03
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
Nb 0.000 0.000 0.000
Hg 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: RbTaO3.
The XRD pattern shows main peaks at: 21.8°(0.23), 31.1°(1.0), 44.5°(0.3), 55.3°(0.4), 64.8°(0.18), 73.6°(0.18), 82.0°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-50006 | 4.07 4.07 4.07
89 89 89
Rb 0.024 0.024 0.024
Ta 0.516 0.516 0.516
O 0.034 0.531 0.531
O 0.531 0.034 0.531
O 0.531 0.531 0.034 |
Below is a description of a material. | The chemical formula is: PH5N2O4.
The XRD pattern shows main peaks at: 17.4°(0.09), 17.9°(0.6), 21.5°(0.09), 24.0°(0.18), 25.5°(0.18), 26.4°(1.0), 28.8°(0.32), 29.8°(0.07), 30.7°(0.07), 33.8°(0.17), 35.3°(0.16), 37.3°(0.05), 39.3°(0.1), 40.8°(0.1), 50.6°(0.06).
Generate atomic structure description with lattice lengths... | JVASP-98438 | 5.68 7.43 10.18
90 90 90
P 0.950 0.688 0.332
P 0.550 0.312 0.832
P 0.450 0.812 0.668
P 0.050 0.188 0.168
H 0.191 0.648 0.988
H 0.809 0.148 0.512
H 0.691 0.852 0.012
H 0.555 0.468 0.433
H 0.945 0.532 0.933
H 0.055 0.032 0.567
H 0.445 0.968 0.067
H 0.342 0.399 0.326
H 0.158 0.601 0.826
H 0.309 0.352 0.488
H 0.658 0.899 0... |
Below is a description of a material. | The chemical formula is: AlFeO3.
The XRD pattern shows main peaks at: 24.2°(0.1), 25.3°(0.11), 28.1°(0.13), 35.3°(1.0), 37.0°(0.14), 41.2°(0.08), 43.0°(0.22), 45.1°(0.11), 49.6°(0.16), 51.9°(0.24), 53.5°(0.11), 58.7°(0.15), 62.2°(0.14), 63.1°(0.11), 63.5°(0.12), 65.6°(0.26), 69.9°(0.06), 74.6°(0.08), 87.1°(0.06).
Gener... | JVASP-43622 | 4.86 5.12 7.35
90 90 90
Al 0.000 0.500 0.000
Al 0.000 0.500 0.500
Al 0.500 0.000 0.000
Al 0.500 0.000 0.500
Fe 0.025 0.945 0.750
Fe 0.475 0.445 0.750
Fe 0.525 0.555 0.250
Fe 0.975 0.055 0.250
O 0.809 0.805 0.072
O 0.691 0.305 0.428
O 0.691 0.305 0.072
O 0.638 0.058 0.750
O 0.362 0.942 0.250
O 0.191 0.195 0.572
O 0.309 ... |
Below is a description of a material. | The chemical formula is: Ba4MgIn.
The XRD pattern shows main peaks at: 15.0°(0.34), 24.6°(0.11), 28.9°(1.0), 30.2°(0.62), 35.0°(0.16), 38.3°(0.1), 46.0°(0.37), 50.4°(0.31), 52.8°(0.08), 59.1°(0.13), 59.8°(0.24), 70.6°(0.22), 74.0°(0.05), 81.3°(0.07), 81.9°(0.05).
Generate atomic structure description with lattice lengt... | JVASP-64515 | 7.25 7.25 7.25
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
Mg 0.000 0.000 0.000
In 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4MgTc.
The XRD pattern shows main peaks at: 15.8°(0.41), 25.9°(0.1), 30.4°(1.0), 31.8°(0.68), 36.9°(0.2), 40.4°(0.11), 48.6°(0.36), 53.2°(0.36), 55.8°(0.09), 62.5°(0.13), 63.3°(0.27), 68.8°(0.05), 74.9°(0.23), 78.6°(0.05), 86.5°(0.07), 87.3°(0.05).
Generate atomic structure description with l... | JVASP-63957 | 6.89 6.89 6.89
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
Mg 0.250 0.250 0.250
Tc 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: K3CaP2HO8.
The XRD pattern shows main peaks at: 12.0°(0.1), 21.2°(0.08), 24.1°(0.09), 29.1°(0.3), 29.6°(0.08), 30.7°(0.42), 31.3°(1.0), 36.5°(0.18), 38.7°(0.09), 41.5°(0.06), 43.1°(0.49), 45.7°(0.14), 53.4°(0.1), 55.5°(0.11), 59.5°(0.09), 64.9°(0.08), 65.3°(0.12).
Generate atomic structure desc... | JVASP-52881 | 5.73 5.73 7.41
86 93 119
K -0.000 0.000 0.500
K 0.668 0.332 0.187
K 0.332 0.668 0.813
Ca 0.000 0.000 0.000
P 0.662 0.338 0.746
P 0.338 0.662 0.254
H 0.500 0.500 0.500
O 0.818 0.182 0.777
O 0.182 0.818 0.223
O 0.622 0.378 0.536
O 0.378 0.622 0.464
O 0.821 0.619 0.829
O 0.381 0.179 0.829
O 0.179 0.381 0.171
O 0.619 0.821... |
Below is a description of a material. | The chemical formula is: Ba9Y2Si6O24.
The XRD pattern shows main peaks at: 21.3°(0.49), 29.8°(0.89), 30.7°(1.0), 36.2°(0.16), 37.7°(0.29), 43.4°(0.47), 48.2°(0.19), 49.4°(0.1), 52.4°(0.15), 54.1°(0.29), 54.6°(0.14), 64.0°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom ty... | JVASP-98354 | 9.45 9.45 9.45
64 64 64
Ba 0.000 0.000 0.000
Ba 0.662 0.662 0.662
Ba 0.338 0.338 0.338
Ba 0.249 0.559 0.861
Ba 0.559 0.861 0.249
Ba 0.861 0.249 0.559
Ba 0.751 0.441 0.139
Ba 0.441 0.139 0.751
Ba 0.139 0.751 0.441
Y 0.835 0.835 0.835
Y 0.165 0.165 0.165
Si 0.411 0.754 0.054
Si 0.054 0.411 0.754
Si 0.754 0.054 0.411
Si 0... |
Below is a description of a material. | The chemical formula is: Sm2ZnS4.
The XRD pattern shows main peaks at: 21.4°(0.28), 25.2°(0.88), 26.0°(1.0), 32.2°(0.44), 34.1°(0.7), 39.0°(0.5), 40.8°(0.09), 46.5°(0.27), 48.4°(0.21), 49.0°(0.12), 50.2°(0.35), 56.5°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-53435 | 7.36 7.36 7.36
111 106 111
Sm 0.250 0.647 0.397
Sm 0.603 0.353 0.250
Sm 0.750 0.853 0.103
Sm 0.897 0.147 0.750
Zn 0.125 0.750 0.875
Zn 0.375 0.250 0.625
S 0.021 0.902 0.491
S 0.479 0.970 0.881
S 0.119 0.098 0.089
S 0.381 0.470 0.979
S 0.589 0.598 0.619
S 0.509 0.030 0.411
S 0.911 0.530 0.009
S 0.991 0.402 0.521 |
Below is a description of a material. | The chemical formula is: Li2FeO2F.
The XRD pattern shows main peaks at: 6.3°(1.0), 12.6°(0.28), 19.0°(0.53), 25.4°(0.07), 36.7°(0.07), 37.3°(0.27), 39.0°(0.05), 41.6°(0.07), 45.2°(0.6), 49.4°(0.09), 66.1°(0.16), 69.4°(0.06), 83.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-42398 | 2.83 2.83 14.02
90 90 120
Li 0.667 0.333 0.835
Li 0.333 0.667 0.165
Li 0.000 0.000 0.500
Li 0.000 0.000 0.000
Fe 0.667 0.333 0.333
Fe 0.333 0.667 0.667
O 0.667 0.333 0.592
O 0.333 0.667 0.408
O 0.000 0.000 0.258
O 0.000 0.000 0.742
F 0.667 0.333 0.083
F 0.333 0.667 0.917 |
Below is a description of a material. | The chemical formula is: VS2.
The XRD pattern shows main peaks at: 13.9°(1.0), 33.7°(0.54), 40.3°(0.61), 46.8°(0.29), 57.7°(0.23), 58.8°(0.15), 68.5°(0.05), 72.7°(0.1), 77.3°(0.06), 86.3°(0.12), 87.0°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-16930 | 6.63 6.63 6.63
27 27 27
V 0.000 0.000 0.000
S 0.590 0.590 0.590
S 0.410 0.410 0.410 |
Below is a description of a material. | The chemical formula is: LiCu2F6.
The XRD pattern shows main peaks at: 19.6°(0.2), 21.6°(0.59), 27.3°(1.0), 33.8°(0.2), 35.5°(0.41), 40.6°(0.28), 43.9°(0.13), 45.0°(0.15), 53.7°(0.68), 56.3°(0.22), 63.7°(0.08), 67.3°(0.05), 68.3°(0.27).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-50690 | 4.62 4.62 9.08
90 90 89
Li 1.000 0.000 0.000
Li 0.500 0.500 0.500
Cu -0.000 -0.000 0.668
Cu 0.000 1.000 0.332
Cu 0.500 0.500 0.832
Cu 0.500 0.500 0.168
F 0.801 0.199 0.170
F 0.699 0.699 0.330
F 0.699 0.699 0.670
F 0.693 0.693 -0.000
F 0.307 0.307 -0.000
F 0.199 0.801 0.170
F 0.301 0.301 0.670
F 0.801 0.199 0.830
F 0.19... |
Below is a description of a material. | The chemical formula is: HfSnRh.
The XRD pattern shows main peaks at: 34.8°(1.0), 37.2°(0.35), 37.6°(0.62), 42.4°(0.43), 45.2°(0.15), 50.6°(0.19), 51.6°(0.11), 56.0°(0.08), 58.0°(0.11), 64.5°(0.14), 68.1°(0.22), 69.2°(0.25), 75.1°(0.08), 79.6°(0.11), 84.8°(0.09).
Generate atomic structure description with lattice lengt... | JVASP-90040 | 3.61 7.38 7.38
120 90 90
Hf 0.500 0.605 0.000
Hf 0.500 0.395 0.395
Hf 0.500 -0.000 0.605
Sn 0.000 0.270 0.000
Sn 0.000 0.730 0.730
Sn 0.000 -0.000 0.270
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: Ba4HfCl.
The XRD pattern shows main peaks at: 15.1°(0.2), 17.4°(0.09), 24.7°(0.21), 29.0°(1.0), 30.4°(0.52), 35.2°(0.09), 38.5°(0.06), 39.5°(0.06), 43.5°(0.09), 46.3°(0.39), 50.6°(0.32), 59.4°(0.13), 60.2°(0.23), 71.0°(0.26), 74.4°(0.05), 81.8°(0.08).
Generate atomic structure description with ... | JVASP-64241 | 7.21 7.21 7.21
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
Hf 0.000 0.000 0.000
Cl 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Li4VCr3O8.
The XRD pattern shows main peaks at: 18.4°(1.0), 36.3°(0.4), 37.9°(0.1), 43.9°(0.81), 48.0°(0.12), 57.8°(0.12), 63.4°(0.21), 64.2°(0.21), 67.4°(0.12), 81.0°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-43523 | 5.03 5.10 5.81
90 90 109
Li 0.000 0.000 0.000
Li -0.000 -0.000 0.500
Li 0.500 0.000 0.748
Li 0.500 -0.000 0.252
V 0.500 0.500 -0.000
Cr 0.000 0.500 0.753
Cr -0.000 0.500 0.247
Cr 0.500 0.500 0.500
O 0.241 0.735 0.000
O 0.242 0.723 0.500
O 0.256 0.268 0.748
O 0.744 0.732 0.748
O 0.256 0.268 0.252
O 0.759 0.265 -0.000
O ... |
Below is a description of a material. | The chemical formula is: Mg6ZnFe.
The XRD pattern shows main peaks at: 16.9°(0.25), 18.6°(0.17), 25.2°(0.14), 29.0°(0.06), 33.8°(0.31), 34.2°(0.15), 34.7°(0.07), 37.7°(0.38), 38.8°(1.0), 39.2°(0.51), 49.5°(0.07), 51.5°(0.18), 60.2°(0.09), 60.9°(0.16), 68.8°(0.18), 73.2°(0.09), 73.9°(0.18), 75.1°(0.06).
Generate atomic ... | JVASP-92194 | 6.08 6.15 4.77
90 90 120
Mg 0.668 0.335 0.250
Mg 0.668 0.832 0.250
Mg 0.322 0.153 0.750
Mg 0.322 0.669 0.750
Mg 0.841 0.170 0.750
Mg 0.848 0.674 0.750
Zn 0.167 0.333 0.250
Fe 0.164 0.832 0.250 |
Below is a description of a material. | The chemical formula is: Ba4ZrPb.
The XRD pattern shows main peaks at: 15.3°(0.06), 25.1°(0.29), 29.6°(1.0), 30.9°(0.39), 44.3°(0.13), 47.1°(0.38), 51.6°(0.33), 58.2°(0.06), 60.6°(0.14), 61.4°(0.16), 70.3°(0.07), 72.4°(0.23), 76.0°(0.05), 83.6°(0.07).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-64668 | 7.09 7.09 7.09
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
Zr 0.000 0.000 0.000
Pb 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Tb2SeO2.
The XRD pattern shows main peaks at: 26.1°(0.11), 26.7°(0.08), 29.8°(1.0), 37.6°(0.41), 39.5°(0.11), 47.1°(0.36), 48.3°(0.18), 54.6°(0.1), 56.7°(0.17), 60.9°(0.09), 61.8°(0.1), 63.1°(0.15), 69.8°(0.06), 75.0°(0.06), 76.8°(0.13), 81.2°(0.1), 87.6°(0.06), 88.5°(0.06).
Generate atomic str... | JVASP-50107 | 3.86 3.86 6.84
90 90 120
Tb 0.667 0.333 0.290
Tb 0.333 0.667 0.710
Se 0.000 0.000 0.000
O 0.667 0.333 0.626
O 0.333 0.667 0.374 |
Below is a description of a material. | The chemical formula is: RbAuN12.
The XRD pattern shows main peaks at: 11.9°(1.0), 16.6°(0.53), 17.0°(0.69), 22.6°(0.49), 23.9°(0.59), 25.8°(0.36), 26.4°(0.22), 28.1°(0.6), 28.8°(0.73), 32.8°(0.47), 33.4°(0.21), 34.5°(0.1), 34.9°(0.17), 36.1°(0.17), 37.9°(0.14), 38.5°(0.29), 41.1°(0.09), 42.1°(0.1), 43.2°(0.15), 44.6°(... | JVASP-88701 | 7.46 7.46 7.89
90 90 91
Rb 0.922 0.078 0.250
Rb 0.078 0.922 0.750
Au 0.488 0.512 0.750
Au 0.512 0.488 0.250
N 0.248 0.474 0.319
N 0.223 0.535 0.821
N 0.777 0.465 0.179
N 0.920 0.281 0.584
N 0.465 0.777 0.679
N 0.719 0.080 0.916
N 0.843 0.593 0.106
N 0.710 0.914 0.538
N 0.290 0.086 0.462
N 0.593 0.843 0.606
N 0.535 0.22... |
Below is a description of a material. | The chemical formula is: Li3CrSiO5.
The XRD pattern shows main peaks at: 15.0°(0.12), 18.8°(0.98), 21.7°(0.59), 26.3°(0.11), 30.2°(0.29), 34.2°(0.23), 41.3°(0.06), 44.5°(1.0), 46.5°(0.44), 54.7°(0.07), 57.9°(0.05), 60.5°(0.07), 62.5°(0.07), 63.9°(0.13), 65.6°(0.26), 66.1°(0.13), 66.6°(0.12), 81.8°(0.05), 83.8°(0.06), 8... | JVASP-47760 | 5.03 5.69 6.20
76 75 73
Li 0.508 0.247 0.996
Li 0.306 0.446 0.398
Li 0.315 0.948 0.395
Li 0.685 0.052 0.605
Li 0.694 0.554 0.602
Li 0.492 0.753 0.004
Cr 0.900 0.346 0.215
Cr 0.100 0.654 0.785
Si 0.103 0.151 0.785
Si 0.897 0.849 0.215
O 0.355 0.334 0.718
O 0.642 0.123 0.285
O 0.645 0.666 0.282
O 0.160 0.046 0.094
O 0.00... |
Below is a description of a material. | The chemical formula is: BeCuPt.
The XRD pattern shows main peaks at: 19.4°(0.48), 33.5°(1.0), 39.5°(0.25), 44.0°(0.94), 45.9°(0.47), 50.3°(0.19), 60.6°(0.1), 62.1°(0.27), 66.9°(0.14), 70.4°(0.07), 77.0°(0.18), 79.5°(0.12), 80.6°(0.13), 81.4°(0.15), 83.6°(0.3).
Generate atomic structure description with lattice lengths... | JVASP-65020 | 4.97 4.97 4.97
147 147 46
Be 0.004 0.004 0.000
Cu 0.351 0.351 0.000
Pt 0.646 0.646 0.000 |
Below is a description of a material. | The chemical formula is: Mg3NiO4.
The XRD pattern shows main peaks at: 21.1°(0.24), 30.1°(0.2), 37.0°(0.28), 43.0°(1.0), 48.4°(0.11), 53.4°(0.08), 62.5°(0.58), 74.9°(0.14), 78.9°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-91608 | 4.20 4.20 4.20
90 90 90
Mg 0.000 0.500 0.500
Mg 0.500 0.000 0.500
Mg 0.500 0.500 0.000
Ni 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: Li5Ti2Co3O10.
The XRD pattern shows main peaks at: 12.9°(1.0), 18.6°(0.84), 23.4°(0.17), 27.2°(0.26), 30.1°(0.17), 33.3°(0.09), 36.2°(0.16), 36.9°(0.1), 37.9°(0.18), 39.3°(0.06), 41.2°(0.06), 43.4°(0.58), 44.0°(0.62), 44.8°(0.58), 63.7°(0.27), 64.5°(0.16), 65.1°(0.15), 80.4°(0.08), 80.9°(0.08).... | JVASP-48576 | 5.07 5.03 7.56
71 71 81
Li 0.227 0.501 0.592
Li 0.424 0.489 0.202
Li 0.501 0.005 0.496
Li 0.783 0.511 0.403
Li 0.581 0.509 0.796
Ti 0.113 0.996 0.296
Ti 0.882 0.013 0.700
Co 0.310 0.999 0.888
Co 0.696 0.003 0.101
Co 0.001 0.500 0.999
O 0.861 0.779 0.542
O 0.024 0.760 0.146
O 0.140 0.227 0.455
O 0.356 0.241 0.057
O 0.22... |
Below is a description of a material. | The chemical formula is: Tl2SnF6.
The XRD pattern shows main peaks at: 25.1°(1.0), 29.3°(0.65), 38.9°(0.52), 41.4°(0.23), 49.5°(0.3), 51.5°(0.17), 52.0°(0.12), 60.3°(0.18), 60.8°(0.13), 66.0°(0.13), 66.8°(0.14), 74.6°(0.07), 76.2°(0.09), 81.3°(0.07), 82.0°(0.08), 84.0°(0.08).
Generate atomic structure description with ... | JVASP-3096 | 6.10 6.10 4.80
90 90 120
Tl 0.667 0.333 0.697
Tl 0.333 0.667 0.303
Sn 0.000 0.000 0.000
F 0.841 0.159 0.230
F 0.318 0.159 0.230
F 0.841 0.682 0.230
F 0.159 0.841 0.770
F 0.682 0.841 0.770
F 0.159 0.318 0.770 |
Below is a description of a material. | The chemical formula is: NiSnF6.
The XRD pattern shows main peaks at: 21.3°(0.09), 24.0°(1.0), 32.8°(0.36), 35.5°(0.16), 40.6°(0.16), 43.3°(0.15), 49.1°(0.16), 53.5°(0.3), 56.7°(0.07), 57.2°(0.17), 62.0°(0.12), 63.8°(0.13), 68.7°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-22617 | 5.50 5.50 5.50
54 54 54
Ni 0.500 0.500 0.500
Sn 0.000 0.000 0.000
F 0.254 0.891 0.605
F 0.891 0.605 0.254
F 0.395 0.746 0.109
F 0.109 0.395 0.746
F 0.746 0.109 0.395
F 0.605 0.254 0.891 |
Below is a description of a material. | The chemical formula is: Ba4BeCr.
The XRD pattern shows main peaks at: 15.3°(0.84), 29.6°(1.0), 30.9°(0.9), 35.9°(0.32), 39.2°(0.26), 47.1°(0.35), 51.6°(0.39), 54.2°(0.18), 60.6°(0.13), 61.4°(0.37), 64.4°(0.08), 66.7°(0.1), 72.5°(0.21), 76.0°(0.06), 83.6°(0.07), 84.3°(0.07), 87.0°(0.06), 89.0°(0.05).
Generate atomic st... | JVASP-64378 | 7.08 7.08 7.08
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
Be 0.250 0.250 0.250
Cr 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: La2PI2.
The XRD pattern shows main peaks at: 8.1°(0.06), 16.2°(0.07), 23.7°(0.23), 28.8°(1.0), 32.6°(0.08), 40.8°(0.28), 41.7°(0.3), 51.5°(0.21), 54.0°(0.13), 59.8°(0.09), 68.4°(0.19), 75.5°(0.09), 76.2°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-85271 | 4.33 4.33 10.97
90 90 120
La 0.333 0.667 0.853
La 0.667 0.333 0.147
P 0.000 0.000 0.000
I 0.667 0.333 0.658
I 0.333 0.667 0.342 |
Below is a description of a material. | The chemical formula is: LiVCuO4.
The XRD pattern shows main peaks at: 18.8°(0.28), 21.3°(0.19), 23.5°(0.45), 25.6°(0.25), 31.2°(0.47), 34.2°(1.0), 35.8°(0.48), 40.8°(0.06), 42.6°(0.14), 43.3°(0.08), 48.1°(0.27), 52.5°(0.16), 57.4°(0.18), 58.5°(0.25), 62.4°(0.35), 65.1°(0.14), 67.8°(0.08), 70.5°(0.12), 87.5°(0.07), 88.... | JVASP-48745 | 5.07 5.07 6.31
90 90 68
Li 0.332 0.332 0.750
Li 0.668 0.668 0.250
V 0.351 0.351 0.250
V 0.649 0.649 0.750
Cu 0.000 0.000 0.000
Cu 0.000 0.000 0.500
O 0.234 0.234 0.025
O 0.234 0.234 0.475
O 0.241 0.722 0.250
O 0.278 0.759 0.750
O 0.722 0.241 0.250
O 0.759 0.278 0.750
O 0.766 0.766 0.975
O 0.766 0.766 0.525 |
Below is a description of a material. | The chemical formula is: Sb.
The XRD pattern shows main peaks at: 28.6°(1.0), 40.9°(0.76), 50.7°(0.27), 59.3°(0.12), 67.1°(0.35), 74.5°(0.25), 88.7°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14614 | 3.12 3.12 3.12
90 90 90
Sb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Dy3Mn3Ga2Si.
The XRD pattern shows main peaks at: 14.5°(0.07), 22.6°(0.06), 25.3°(0.25), 29.3°(0.12), 34.2°(1.0), 37.3°(0.62), 39.1°(0.39), 44.6°(0.14), 45.6°(0.09), 46.1°(0.18), 54.3°(0.18), 59.5°(0.3), 62.0°(0.2), 66.1°(0.08), 71.6°(0.13), 73.9°(0.14), 75.5°(0.07), 77.6°(0.09).
Generate atomi... | JVASP-5059 | 7.03 7.03 3.94
90 90 120
Dy 0.408 0.000 0.000
Dy 0.592 0.592 0.000
Dy 0.000 0.408 0.000
Mn 0.218 0.218 0.500
Mn 0.000 0.782 0.500
Mn 0.782 0.000 0.500
Ga 0.667 0.333 0.500
Ga 0.333 0.667 0.500
Si 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba2YBr7.
The XRD pattern shows main peaks at: 12.2°(0.06), 20.4°(0.23), 21.1°(0.15), 22.3°(0.1), 27.6°(0.06), 29.7°(1.0), 31.0°(0.41), 32.4°(0.26), 33.0°(0.25), 33.8°(0.18), 35.4°(0.41), 36.1°(0.35), 37.3°(0.32), 38.8°(0.11), 41.0°(0.06), 43.7°(0.22), 45.5°(0.1), 56.8°(0.1), 57.6°(0.06), 60.5°(... | JVASP-52544 | 9.71 9.71 10.89
55 124 127
Ba 0.306 0.684 0.722
Ba 0.316 0.694 0.222
Ba 0.684 0.306 0.778
Ba 0.694 0.316 0.278
Y 0.963 0.963 0.750
Y 0.037 0.037 0.250
Br 0.928 0.753 0.063
Br 0.893 0.641 0.451
Br 0.399 0.399 0.250
Br 0.247 0.072 0.563
Br 0.641 0.893 0.049
Br 0.359 0.107 0.951
Br 0.107 0.359 0.549
Br 0.601 0.601 0.750
B... |
Below is a description of a material. | The chemical formula is: Ba4TlZn.
The XRD pattern shows main peaks at: 15.1°(0.1), 17.5°(0.06), 24.8°(0.25), 29.2°(1.0), 30.5°(0.4), 43.7°(0.11), 46.5°(0.37), 50.9°(0.31), 59.8°(0.13), 60.5°(0.16), 69.3°(0.06), 71.4°(0.23), 82.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-64862 | 7.17 7.17 7.17
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
Tl 0.250 0.250 0.250
Zn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: ScNiC2.
The XRD pattern shows main peaks at: 12.2°(0.83), 24.5°(0.17), 29.2°(0.1), 36.3°(0.23), 37.1°(0.42), 39.8°(1.0), 45.5°(0.67), 54.4°(0.38), 56.0°(0.07), 60.5°(0.06), 64.5°(0.31), 67.2°(0.07), 67.7°(0.27), 76.8°(0.07), 80.5°(0.1).
Generate atomic structure description with lattice lengths... | JVASP-90713 | 3.37 3.37 7.26
90 90 90
Sc 0.750 0.750 0.657
Sc 0.250 0.250 0.343
Ni 0.750 0.250 0.000
Ni 0.250 0.750 0.000
C 0.750 0.750 0.165
C 0.250 0.250 0.835
C 0.750 0.750 0.354
C 0.250 0.250 0.646 |
Below is a description of a material. | The chemical formula is: Li4CuSi2O7.
The XRD pattern shows main peaks at: 13.3°(0.33), 19.1°(0.73), 24.9°(0.89), 25.3°(0.46), 26.7°(0.17), 30.0°(0.06), 33.5°(0.26), 35.2°(0.1), 35.7°(0.88), 36.3°(1.0), 40.7°(0.06), 43.2°(0.06), 44.9°(0.1), 59.4°(0.32), 60.7°(0.3), 61.1°(0.15), 62.6°(0.14), 70.2°(0.1), 72.0°(0.09).
Gene... | JVASP-50463 | 4.48 5.24 6.77
80 90 64
Li 0.160 0.707 0.435
Li 0.720 0.579 0.145
Li 0.298 0.421 0.855
Li 0.867 0.293 0.565
Cu 0.002 0.000 -0.000
Si 0.568 0.846 0.711
Si 0.414 0.154 0.289
O 0.332 0.899 0.226
O 0.866 0.735 0.889
O 0.499 0.586 0.655
O 0.085 0.414 0.345
O 0.601 0.265 0.111
O 0.231 0.101 0.774
O 0.686 -0.000 0.500 |
Below is a description of a material. | The chemical formula is: Sn3PO4F3.
The XRD pattern shows main peaks at: 16.0°(0.21), 25.1°(1.0), 25.7°(0.9), 26.6°(0.64), 28.9°(0.24), 31.6°(0.39), 32.3°(0.44), 32.9°(0.15), 34.8°(0.15), 36.0°(0.27), 38.1°(0.15), 42.7°(0.15), 44.1°(0.24), 44.4°(0.16), 45.1°(0.26), 45.7°(0.23), 48.7°(0.16), 53.1°(0.16), 54.8°(0.21), 57.... | JVASP-97853 | 7.21 7.50 7.13
114 128 107
Sn 0.551 0.719 0.659
Sn 0.658 0.542 0.067
Sn 0.536 0.140 0.192
P 0.341 0.789 0.183
O -0.105 0.537 -0.224
O 0.427 0.624 0.143
O 0.490 -0.046 0.541
O 0.290 0.117 0.813
F 0.042 0.599 0.526
F 0.841 0.102 0.224
F 0.131 0.078 0.077 |
Below is a description of a material. | The chemical formula is: LiMn7O12.
The XRD pattern shows main peaks at: 9.2°(0.15), 18.5°(0.72), 20.6°(0.27), 21.4°(0.22), 22.6°(0.07), 24.6°(0.39), 27.8°(0.14), 31.8°(0.16), 36.6°(0.12), 37.4°(0.11), 37.9°(0.11), 38.6°(0.19), 43.8°(1.0), 45.4°(0.46), 57.5°(0.08), 64.6°(0.25), 65.2°(0.25), 81.0°(0.06), 82.8°(0.11).
Gen... | JVASP-48232 | 4.97 4.97 9.84
83 96 59
Li 0.929 0.929 0.750
Mn 0.073 0.073 0.250
Mn 0.255 0.255 0.750
Mn 0.418 0.418 0.250
Mn 0.579 0.579 0.750
Mn 0.520 -0.001 0.510
Mn 0.744 0.744 0.250
Mn -0.001 0.520 0.990
O 0.710 0.456 0.144
O 0.626 0.854 0.863
O 0.456 0.710 0.356
O 0.777 0.032 0.360
O 0.245 0.966 0.637
O 0.032 0.777 0.140
O 0.34... |
Below is a description of a material. | The chemical formula is: Zr2Bi2O7.
The XRD pattern shows main peaks at: 14.2°(0.15), 28.7°(1.0), 33.2°(0.36), 47.7°(0.5), 56.6°(0.48), 59.4°(0.11), 69.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-50396 | 7.63 7.63 7.63
90 60 60
Zr 0.750 0.625 0.875
Zr 0.750 0.625 0.375
Zr 0.250 0.625 0.375
Zr 0.250 0.125 0.375
Bi 0.750 0.125 0.875
Bi 0.250 0.625 0.875
Bi 0.750 0.125 0.375
Bi 0.250 0.125 0.875
O -0.000 0.708 0.292
O 0.000 0.292 0.708
O -0.000 0.708 0.708
O 0.416 0.292 0.292
O 0.500 0.542 0.042
O 0.084 0.958 0.458
O 0.50... |
Below is a description of a material. | The chemical formula is: WI3O.
The XRD pattern shows main peaks at: 9.9°(0.38), 15.7°(0.35), 24.3°(0.8), 25.4°(0.34), 28.3°(1.0), 30.8°(0.19), 32.5°(0.15), 36.4°(0.2), 37.7°(0.33), 38.5°(0.1), 40.5°(0.28), 43.0°(0.62), 43.6°(0.12), 47.6°(0.18), 48.4°(0.09), 51.3°(0.13), 52.3°(0.44), 56.3°(0.3), 64.2°(0.13), 85.4°(0.09)... | JVASP-88009 | 3.82 12.60 12.60
90 90 90
W 0.000 0.119 0.119
W 0.500 0.619 0.381
W 0.000 0.881 0.881
W 0.500 0.381 0.619
I 0.500 0.609 0.169
I 0.000 0.109 0.331
I 0.500 0.169 0.609
I 0.500 0.831 0.391
I 0.000 0.669 0.891
I 0.000 0.891 0.669
I 0.500 0.391 0.831
I 0.000 0.106 0.894
I 0.500 0.394 0.394
I 0.500 0.606 0.606
I 0.000 0.894 ... |
Below is a description of a material. | The chemical formula is: Sr5P3ClO12.
The XRD pattern shows main peaks at: 20.7°(0.12), 21.7°(0.06), 24.7°(0.11), 26.8°(0.07), 27.5°(0.2), 30.2°(1.0), 30.6°(0.97), 31.2°(0.63), 41.7°(0.11), 44.3°(0.45), 45.6°(0.14), 47.0°(0.32), 47.8°(0.24), 48.5°(0.22), 49.4°(0.2), 50.6°(0.16), 60.7°(0.14), 72.7°(0.14), 73.7°(0.05).
Ge... | JVASP-13907 | 9.92 9.92 7.22
90 90 120
Sr 0.991 0.743 0.750
Sr 0.333 0.667 0.499
Sr 0.333 0.667 0.001
Sr 0.257 0.248 0.750
Sr 0.248 0.991 0.250
Sr 0.752 0.009 0.750
Sr 0.743 0.752 0.250
Sr 0.667 0.333 0.999
Sr 0.667 0.333 0.501
Sr 0.009 0.257 0.250
P 0.372 0.966 0.750
P 0.966 0.593 0.250
P 0.407 0.372 0.250
P 0.593 0.628 0.750
P 0.6... |
Below is a description of a material. | The chemical formula is: Al6Fe.
The XRD pattern shows main peaks at: 18.1°(0.51), 20.1°(0.22), 20.8°(0.14), 23.9°(0.16), 27.2°(0.34), 31.4°(0.12), 34.3°(0.13), 35.6°(0.23), 40.2°(0.6), 40.8°(0.28), 41.4°(0.39), 42.2°(0.89), 43.6°(0.52), 44.1°(1.0), 45.0°(0.67), 48.4°(0.17), 63.5°(0.15), 72.3°(0.15), 77.9°(0.13), 78.9°(... | JVASP-86274 | 4.94 4.94 8.84
90 90 97
Al 0.677 0.323 0.500
Al 0.145 0.145 0.100
Al 0.677 0.323 -0.000
Al 0.855 0.855 0.900
Al 0.030 0.394 0.750
Al 0.323 0.677 -0.000
Al 0.145 0.145 0.400
Al 0.970 0.606 0.250
Al 0.606 0.970 0.250
Al 0.394 0.030 0.750
Al 0.855 0.855 0.600
Al 0.323 0.677 0.500
Fe 0.459 0.459 0.250
Fe 0.541 0.541 0.750 |
Below is a description of a material. | The chemical formula is: Na2CoO3.
The XRD pattern shows main peaks at: 16.8°(0.77), 19.8°(0.11), 20.6°(0.18), 22.7°(0.16), 26.0°(0.1), 33.9°(0.21), 35.1°(0.12), 36.4°(0.31), 41.8°(1.0), 53.9°(0.09), 58.5°(0.3), 59.0°(0.15), 62.1°(0.38), 69.7°(0.08), 71.4°(0.06), 72.6°(0.06), 77.4°(0.12), 77.9°(0.06).
Generate atomic st... | JVASP-44064 | 5.18 5.18 5.58
80 99 59
Na 0.157 0.157 0.500
Na 0.843 0.843 0.500
Na 0.500 0.500 0.500
Na 0.000 0.000 0.000
Co 0.667 0.667 -0.000
Co 0.333 0.333 -0.000
O 0.310 0.690 0.802
O 0.068 0.553 0.198
O 0.447 0.932 0.198
O 0.932 0.447 0.802
O 0.553 0.068 0.802
O 0.690 0.310 0.198 |
Below is a description of a material. | The chemical formula is: RbHSeO4.
The XRD pattern shows main peaks at: 23.7°(1.0), 24.8°(0.1), 27.6°(0.23), 31.7°(0.11), 33.9°(0.45), 36.8°(0.14), 37.4°(0.08), 41.6°(0.06), 46.3°(0.1), 48.6°(0.06), 53.4°(0.07), 54.8°(0.13), 64.7°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-88825 | 12.92 4.61 7.48
90 90 90
Rb 0.878 0.818 0.452
Rb 0.622 0.182 0.952
Rb 0.378 0.682 0.548
Rb 0.122 0.318 0.048
H 0.886 0.273 0.825
H 0.614 0.727 0.325
H 0.386 0.227 0.175
H 0.114 0.773 0.675
Se 0.125 0.226 0.536
Se 0.375 0.774 0.036
Se 0.625 0.274 0.464
Se 0.875 0.726 0.964
O 0.571 0.536 0.318
O 0.929 0.464 0.818
O 0.173... |
Below is a description of a material. | The chemical formula is: YSn3.
The XRD pattern shows main peaks at: 32.9°(1.0), 33.9°(0.24), 40.3°(0.3), 53.6°(0.29), 58.2°(0.1), 68.6°(0.26), 69.1°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90768 | 4.48 4.48 10.59
90 90 90
Y 0.000 0.000 0.000
Y 0.500 0.500 0.500
Sn 0.500 0.500 0.000
Sn 0.500 0.000 0.250
Sn 0.000 0.500 0.250
Sn 0.000 0.000 0.500
Sn 0.000 0.500 0.750
Sn 0.500 0.000 0.750 |
Below is a description of a material. | The chemical formula is: FeO2.
The XRD pattern shows main peaks at: 29.4°(1.0), 37.8°(0.57), 42.1°(0.11), 43.5°(0.13), 57.9°(0.53), 61.0°(0.15), 65.3°(0.08), 69.2°(0.1), 73.2°(0.11), 74.1°(0.19), 89.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-42657 | 4.29 4.29 2.86
90 90 90
Fe 0.000 0.000 0.000
Fe 0.500 0.500 0.500
O 0.805 0.195 0.500
O 0.305 0.305 0.000
O 0.695 0.695 0.000
O 0.195 0.805 0.500 |
Below is a description of a material. | The chemical formula is: LuTaO4.
The XRD pattern shows main peaks at: 24.2°(0.07), 28.6°(1.0), 30.8°(0.75), 33.2°(0.2), 34.4°(0.25), 35.6°(0.18), 37.5°(0.07), 47.5°(0.16), 48.5°(0.23), 49.5°(0.23), 53.1°(0.12), 54.0°(0.08), 56.8°(0.16), 57.7°(0.08), 58.5°(0.14), 59.2°(0.09), 60.6°(0.12), 62.2°(0.11), 64.1°(0.07), 82.0°... | JVASP-4492 | 5.07 5.40 5.24
90 95 90
Lu 0.000 0.767 0.250
Lu 0.000 0.233 0.750
Ta 0.500 0.700 0.750
Ta 0.500 0.300 0.250
O 0.264 0.564 -0.004
O 0.736 0.564 0.504
O 0.736 0.436 0.004
O 0.264 0.436 0.496
O 0.754 0.078 0.409
O 0.246 0.078 0.091
O 0.246 0.922 0.591
O 0.754 0.922 0.909 |
Below is a description of a material. | The chemical formula is: CeAl2Zn2.
The XRD pattern shows main peaks at: 16.3°(0.33), 30.1°(0.69), 32.6°(1.0), 34.4°(0.91), 43.0°(0.52), 47.0°(0.58), 55.0°(0.42), 62.5°(0.18), 65.6°(0.39), 69.1°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15181 | 4.20 4.20 6.20
109 109 90
Ce 0.000 0.000 0.000
Al 0.250 0.750 0.500
Al 0.750 0.250 0.500
Zn 0.612 0.612 0.223
Zn 0.388 0.388 0.777 |
Below is a description of a material. | The chemical formula is: Ca4Al6SO12.
The XRD pattern shows main peaks at: 13.8°(0.1), 24.1°(1.0), 31.2°(0.13), 34.3°(0.16), 37.1°(0.23), 42.3°(0.45), 57.6°(0.13), 61.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-97576 | 7.84 7.84 7.84
109 109 109
Ca 0.353 0.353 0.353
Ca 0.647 0.000 0.000
Ca -0.000 0.647 -0.000
Ca 0.000 0.000 0.647
Al 0.750 0.500 0.250
Al 0.250 0.500 0.750
Al 0.750 0.250 0.500
Al 0.250 0.750 0.500
Al 0.500 0.750 0.250
Al 0.500 0.250 0.750
S 0.000 0.000 0.000
O 0.278 0.709 0.278
O 0.000 0.722 0.431
O 0.722 0.431 0.000
O... |
Below is a description of a material. | The chemical formula is: VH16C6N6O7F2.
The XRD pattern shows main peaks at: 9.6°(0.85), 13.1°(0.65), 13.5°(0.68), 14.8°(0.61), 17.9°(0.16), 18.3°(0.34), 18.8°(0.4), 19.3°(0.19), 21.5°(0.57), 25.1°(0.6), 25.9°(0.46), 26.3°(0.63), 27.0°(1.0), 29.9°(0.76), 30.8°(0.23), 33.9°(0.41), 34.6°(0.26), 37.8°(0.14), 38.7°(0.21), 4... | JVASP-98799 | 7.14 10.65 10.83
63 72 88
V 0.621 0.044 0.322
V 0.379 0.956 0.678
H 0.180 0.192 0.781
H 0.002 0.863 0.635
H 0.827 0.900 0.569
H 0.954 0.632 0.657
H 0.314 0.429 0.991
H 0.929 0.983 0.807
H 0.229 0.688 0.396
H 0.218 0.661 0.917
H 0.071 0.017 0.193
H 0.597 0.141 0.990
H 0.946 0.301 0.950
H 0.218 0.037 0.025
H 0.572 0.283 ... |
Below is a description of a material. | The chemical formula is: SbOF.
The XRD pattern shows main peaks at: 18.6°(0.35), 23.1°(0.1), 24.0°(0.43), 27.4°(0.58), 28.1°(1.0), 29.3°(0.2), 31.6°(0.12), 34.8°(0.18), 36.3°(0.18), 38.2°(0.17), 41.2°(0.44), 42.7°(0.12), 46.2°(0.2), 49.7°(0.1), 51.4°(0.35), 52.6°(0.12), 55.5°(0.19), 64.7°(0.19), 66.5°(0.11), 69.4°(0.11... | JVASP-52341 | 4.24 6.10 7.69
90 90 90
Sb 0.378 0.193 0.089
Sb 0.878 0.307 0.589
Sb 0.378 0.693 0.411
Sb 0.878 0.807 0.911
O 0.732 0.122 0.925
O 0.232 0.378 0.425
O 0.732 0.622 0.575
O 0.232 0.878 0.075
F 0.176 0.919 0.721
F 0.676 0.581 0.221
F 0.176 0.419 0.779
F 0.676 0.081 0.279 |
Below is a description of a material. | The chemical formula is: LiSmAlF6.
The XRD pattern shows main peaks at: 15.9°(0.08), 21.1°(0.49), 26.6°(1.0), 37.0°(0.11), 38.8°(0.22), 40.6°(0.2), 43.0°(0.1), 44.6°(0.07), 46.2°(0.2), 49.9°(0.3), 54.8°(0.07), 58.0°(0.07), 60.6°(0.2), 66.7°(0.09), 67.9°(0.08), 85.0°(0.08).
Generate atomic structure description with lat... | JVASP-13976 | 4.86 4.86 11.11
90 90 120
Li 0.667 0.333 0.750
Li 0.333 0.667 0.250
Sm 0.000 0.000 0.500
Sm 0.000 0.000 0.000
Al 0.333 0.667 0.750
Al 0.667 0.333 0.250
F 0.643 0.976 0.656
F 0.643 0.667 0.844
F 0.333 0.976 0.844
F 0.667 0.643 0.156
F 0.976 0.333 0.156
F 0.357 0.024 0.156
F 0.333 0.357 0.656
F 0.024 0.357 0.844
F 0.667 ... |
Below is a description of a material. | The chemical formula is: K4SrBe.
The XRD pattern shows main peaks at: 14.0°(0.21), 16.1°(0.21), 22.9°(0.28), 26.9°(1.0), 28.2°(0.39), 35.7°(0.07), 36.6°(0.12), 40.2°(0.11), 42.8°(0.39), 46.8°(0.28), 49.1°(0.05), 49.8°(0.06), 52.7°(0.05), 54.8°(0.12), 55.5°(0.15), 63.4°(0.06), 65.3°(0.23), 74.9°(0.07).
Generate atomic s... | JVASP-65063 | 7.76 7.76 7.76
60 60 60
K 0.122 0.626 0.626
K 0.626 0.626 0.626
K 0.626 0.122 0.626
K 0.626 0.626 0.122
Sr 0.250 0.250 0.250
Be 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: LiMnPO4.
The XRD pattern shows main peaks at: 10.8°(0.14), 14.2°(0.08), 21.0°(0.4), 21.6°(0.14), 22.5°(0.17), 22.9°(0.34), 23.6°(0.09), 25.0°(0.31), 26.5°(0.24), 28.6°(0.23), 29.8°(1.0), 32.2°(0.15), 33.0°(0.57), 36.4°(0.15), 37.5°(0.34), 43.5°(0.17), 47.2°(0.17), 51.2°(0.18), 53.3°(0.11), 63.9... | JVASP-52783 | 7.84 4.94 8.38
90 101 90
Li 0.135 -0.036 0.541
Li 0.648 0.037 0.955
Li 0.352 0.537 0.045
Li 0.865 0.464 0.459
Mn 0.486 0.594 0.727
Mn 0.025 0.015 0.178
Mn 0.975 0.515 0.822
Mn 0.514 0.094 0.273
P 0.742 0.509 0.099
P 0.258 0.009 0.901
P 0.769 0.958 0.621
P 0.231 0.458 0.379
O 0.423 0.955 0.034
O 0.068 0.286 0.395
O 0.89... |
Below is a description of a material. | The chemical formula is: LaMg7.
The XRD pattern shows main peaks at: 15.1°(0.55), 17.1°(0.16), 22.9°(0.51), 26.3°(0.15), 30.5°(0.32), 31.6°(0.21), 34.6°(0.23), 35.2°(1.0), 38.0°(0.11), 44.0°(0.09), 46.8°(0.2), 54.2°(0.17), 62.4°(0.18), 65.9°(0.17), 66.3°(0.15).
Generate atomic structure description with lattice lengths... | JVASP-91890 | 6.76 6.76 5.18
90 90 120
La 0.167 0.333 0.250
Mg 0.177 0.838 0.250
Mg 0.662 0.323 0.250
Mg 0.662 0.838 0.250
Mg 0.340 0.160 0.750
Mg 0.340 0.681 0.750
Mg 0.819 0.160 0.750
Mg 0.833 0.667 0.750 |
Below is a description of a material. | The chemical formula is: Co3OF5.
The XRD pattern shows main peaks at: 26.5°(1.0), 27.7°(0.88), 34.8°(0.5), 35.1°(0.55), 38.7°(0.14), 39.7°(0.17), 40.3°(0.06), 40.8°(0.08), 52.5°(0.4), 53.5°(0.21), 54.1°(0.27), 54.6°(0.2), 57.2°(0.14), 60.1°(0.17), 62.3°(0.1), 64.2°(0.07), 67.4°(0.14), 67.9°(0.22).
Generate atomic struc... | JVASP-44255 | 4.65 5.56 7.76
86 88 87
Co 0.468 0.338 0.195
Co 0.500 0.000 0.500
Co 0.532 0.662 0.805
Co 0.997 0.172 0.837
Co 0.000 0.500 0.500
Co 0.003 0.828 0.163
O 0.714 0.700 0.589
O 0.286 0.300 0.411
F 0.204 0.793 0.395
F 0.309 0.636 0.056
F 0.299 0.970 0.735
F 0.701 0.030 0.265
F 0.796 0.207 0.605
F 0.805 0.529 0.265
F 0.803 0.... |
Below is a description of a material. | The chemical formula is: K2MnP2O7.
The XRD pattern shows main peaks at: 14.5°(0.06), 21.0°(0.28), 27.1°(0.18), 29.3°(0.15), 30.7°(0.82), 32.4°(1.0), 41.1°(0.08), 42.6°(0.38), 45.0°(0.08), 45.4°(0.13), 55.9°(0.08), 56.9°(0.19), 57.9°(0.11), 68.1°(0.05).
Generate atomic structure description with lattice lengths, angles,... | JVASP-98090 | 5.51 9.59 12.58
104 90 90
K 0.739 0.371 0.854
K 0.761 0.871 0.354
K 0.279 0.358 0.321
K 0.261 0.629 0.146
K 0.721 0.642 0.679
K 0.239 0.129 0.646
K 0.221 0.858 0.821
K 0.779 0.142 0.179
Mn 0.760 0.748 0.982
Mn 0.260 0.752 0.518
Mn 0.740 0.248 0.482
Mn 0.240 0.252 0.018
P 0.254 0.034 0.363
P 0.282 0.944 0.120
P 0.718 0.... |
Below is a description of a material. | The chemical formula is: LaFe5H2.
The XRD pattern shows main peaks at: 21.6°(0.05), 29.5°(0.47), 34.6°(0.33), 40.2°(0.35), 41.2°(1.0), 44.1°(0.27), 57.2°(0.15), 58.9°(0.09), 61.1°(0.2), 66.5°(0.21), 73.0°(0.13), 79.1°(0.13), 89.3°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-91848 | 4.11 5.18 5.19
119 90 90
La 0.000 0.000 0.000
Fe 0.500 0.000 0.500
Fe 0.500 0.500 0.500
Fe 0.000 0.338 0.676
Fe 0.000 0.662 0.324
Fe 0.500 0.500 0.000
H 0.500 0.865 0.731
H 0.500 0.135 0.269 |
Below is a description of a material. | The chemical formula is: FeP3O9.
The XRD pattern shows main peaks at: 13.2°(0.99), 18.0°(0.15), 18.7°(0.23), 19.1°(0.24), 20.6°(1.0), 21.1°(0.31), 24.1°(0.34), 25.4°(0.15), 29.6°(0.94), 30.9°(0.26), 31.4°(0.52), 31.7°(0.61), 32.0°(0.19), 32.5°(0.5), 33.9°(0.17), 37.2°(0.16), 44.3°(0.12), 47.9°(0.13), 52.8°(0.12), 55.8°... | JVASP-48310 | 6.94 7.29 6.53
86 90 74
Fe 0.605 0.137 0.146
Fe 0.395 0.863 0.854
P 0.257 0.542 0.130
P 0.904 0.758 0.338
P 0.480 0.772 0.354
P 0.520 0.228 0.646
P 0.096 0.242 0.662
P 0.743 0.458 0.870
O 0.162 0.074 0.822
O 0.565 0.082 0.830
O 0.961 0.416 0.788
O 0.612 0.400 0.690
O 0.288 0.329 0.632
O 0.408 0.847 0.556
O 0.000 0.777 ... |
Below is a description of a material. | The chemical formula is: Sc3RhC4.
The XRD pattern shows main peaks at: 14.4°(0.33), 21.1°(0.25), 27.3°(0.08), 29.1°(0.11), 34.4°(0.14), 36.3°(1.0), 40.2°(0.2), 42.0°(0.17), 44.7°(0.31), 50.4°(0.11), 54.0°(0.18), 61.4°(0.09), 62.6°(0.06), 69.5°(0.07), 70.6°(0.27), 72.4°(0.06), 77.1°(0.06), 86.2°(0.07).
Generate atomic s... | JVASP-91794 | 3.39 4.48 6.75
109 104 90
Sc 0.500 0.500 0.000
Sc 0.311 0.811 0.622
Sc 0.689 0.189 0.378
Rh 0.000 0.000 0.000
C 0.871 0.211 0.742
C 0.129 0.789 0.258
C 0.129 0.469 0.258
C 0.871 0.531 0.742 |
Below is a description of a material. | The chemical formula is: V4O3F9.
The XRD pattern shows main peaks at: 24.2°(1.0), 33.8°(0.14), 35.2°(0.06), 40.8°(0.17), 49.5°(0.15), 55.0°(0.17), 56.8°(0.09), 63.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-42804 | 5.11 5.30 8.82
74 90 61
V 0.716 0.530 0.249
V 0.495 0.970 0.501
V 0.271 0.510 0.747
V 0.030 0.990 0.003
O 0.537 0.750 0.375
O 0.408 0.757 0.084
O 0.415 0.743 0.666
F 0.929 0.744 0.574
F 0.922 0.756 0.176
F 0.971 0.265 0.123
F 0.580 0.244 0.326
F 0.577 0.245 0.931
F 0.486 0.235 0.627
F 0.017 0.750 0.875
F 0.072 0.255 0.... |
Below is a description of a material. | The chemical formula is: NaLi5N2.
The XRD pattern shows main peaks at: 12.3°(0.16), 24.2°(1.0), 24.8°(0.22), 27.8°(0.52), 30.0°(0.25), 34.9°(0.23), 35.3°(0.31), 37.5°(0.17), 39.3°(0.47), 45.5°(0.55), 47.0°(0.19), 47.9°(0.35), 50.9°(0.29), 56.3°(0.08), 57.1°(0.18), 60.8°(0.06), 66.1°(0.06), 68.0°(0.14), 68.4°(0.12), 72.... | JVASP-86845 | 3.59 3.80 7.43
104 90 90
Na 0.500 0.743 0.878
Li 0.000 0.129 0.649
Li 0.500 0.931 0.244
Li 0.500 0.575 0.539
Li 0.000 0.489 0.362
Li 0.000 0.344 0.072
N 0.500 0.408 0.198
N 0.000 0.625 0.639 |
Below is a description of a material. | The chemical formula is: CoIN2O2.
The XRD pattern shows main peaks at: 11.1°(0.68), 14.3°(0.55), 16.7°(0.14), 17.1°(0.38), 22.4°(0.18), 23.2°(0.87), 25.9°(0.21), 29.0°(1.0), 29.6°(0.49), 32.5°(0.22), 33.1°(0.33), 36.4°(0.11), 40.3°(0.17), 41.4°(0.46), 42.1°(0.32), 43.5°(0.19), 47.6°(0.19), 52.3°(0.14), 53.6°(0.16), 57.... | JVASP-97500 | 3.82 10.37 12.39
90 90 90
Co 0.750 0.561 0.286
Co 0.250 0.439 0.714
Co 0.750 0.061 0.214
Co 0.250 0.939 0.786
I 0.250 0.909 0.151
I 0.750 0.091 0.849
I 0.250 0.409 0.349
I 0.750 0.591 0.651
N 0.750 0.571 0.153
N 0.750 0.191 0.138
N 0.250 0.429 0.847
N 0.750 0.071 0.347
N 0.750 0.691 0.362
N 0.250 0.309 0.638
N 0.250 0.... |
Below is a description of a material. | The chemical formula is: Na2TiO3.
The XRD pattern shows main peaks at: 16.4°(0.35), 19.4°(0.08), 20.9°(0.07), 33.2°(0.11), 35.4°(0.25), 40.4°(1.0), 52.3°(0.05), 57.2°(0.24), 60.0°(0.3), 70.3°(0.06), 74.9°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-52477 | 5.34 5.35 10.93
85 99 119
Na 0.158 0.842 0.500
Na -0.000 0.500 0.000
Na 0.085 0.170 0.250
Na 0.685 0.842 0.000
Na 0.500 0.500 0.500
Na 0.315 0.158 1.000
Na 0.915 0.830 0.750
Na 0.842 0.158 0.500
Ti 0.582 0.164 0.750
Ti 0.750 0.500 0.250
Ti 0.250 0.500 0.750
Ti 0.418 0.836 0.250
O 0.675 0.172 0.148
O 0.051 0.796 0.147
O... |
Below is a description of a material. | The chemical formula is: Li2CuO2.
The XRD pattern shows main peaks at: 19.1°(0.37), 26.2°(1.0), 32.3°(0.16), 38.0°(0.1), 39.6°(0.09), 42.7°(0.39), 44.4°(0.27), 49.8°(0.13), 56.6°(0.28), 59.0°(0.05), 64.2°(0.05), 67.7°(0.15), 70.6°(0.1), 76.3°(0.06).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-15431 | 2.90 3.66 5.20
110 106 89
Li 0.710 0.210 0.420
Li 0.290 0.790 0.580
Cu -0.000 0.500 -0.000
O 0.644 0.644 0.289
O 0.356 0.356 0.711 |
Below is a description of a material. | The chemical formula is: Li3CoOF3.
The XRD pattern shows main peaks at: 10.4°(1.0), 20.9°(0.24), 31.4°(0.23), 33.1°(0.32), 42.6°(0.27), 45.0°(0.53), 46.3°(0.1), 50.1°(0.09), 53.9°(0.08), 56.0°(0.09), 63.7°(0.3), 65.5°(0.13), 74.5°(0.05), 75.4°(0.06), 81.3°(0.12), 83.1°(0.06).
Generate atomic structure description with ... | JVASP-48462 | 2.85 2.85 8.48
90 90 90
Li 0.000 0.000 0.242
Li 0.000 0.000 0.758
Li 0.500 0.500 0.000
Co 0.500 0.500 0.500
O 0.000 0.000 0.500
F 0.500 0.500 0.235
F 0.500 0.500 0.765
F 0.000 0.000 0.000 |
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