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: SmZrF7.
The XRD pattern shows main peaks at: 11.0°(0.11), 21.5°(1.0), 22.0°(0.4), 22.6°(0.12), 23.5°(0.07), 25.7°(0.23), 27.1°(0.14), 28.4°(0.28), 29.2°(0.14), 31.5°(0.15), 32.8°(0.08), 42.9°(0.07), 43.5°(0.21), 43.8°(0.14), 46.1°(0.08), 46.9°(0.23), 47.8°(0.11), 50.5°(0.12), 52.0°(0.07), 53.1°... | JVASP-97342 | 5.68 9.14 11.43
107 90 90
Sm 0.242 0.420 0.234
Sm 0.258 0.920 0.734
Sm 0.742 0.080 0.266
Sm 0.758 0.580 0.766
Zr 0.244 0.771 0.044
Zr 0.744 0.729 0.456
Zr 0.756 0.229 0.956
Zr 0.256 0.271 0.544
F 0.903 0.306 0.269
F 0.971 0.368 0.642
F 0.097 0.694 0.731
F 0.597 0.806 0.769
F 0.549 0.581 0.324
F 0.049 0.919 0.176
F 0.45... |
Below is a description of a material. | The chemical formula is: RbFeSe2.
The XRD pattern shows main peaks at: 15.0°(0.27), 26.1°(0.26), 26.5°(0.67), 29.6°(1.0), 30.1°(0.26), 32.6°(0.19), 34.2°(0.39), 39.2°(0.39), 41.0°(0.08), 42.5°(0.1), 46.2°(0.11), 46.6°(0.22), 50.2°(0.21), 52.1°(0.22), 53.2°(0.17), 53.8°(0.09), 55.2°(0.16), 56.5°(0.14), 61.4°(0.09), 66.3... | JVASP-90539 | 5.64 6.96 6.96
116 101 101
Rb 0.250 0.139 0.861
Rb 0.750 0.861 0.139
Fe 0.250 0.501 0.499
Fe 0.750 0.499 0.501
Se 0.403 0.196 0.420
Se 0.097 0.580 0.804
Se 0.597 0.804 0.580
Se 0.903 0.420 0.196 |
Below is a description of a material. | The chemical formula is: CuO.
The XRD pattern shows main peaks at: 14.1°(0.34), 20.0°(0.74), 28.7°(1.0), 31.9°(0.45), 35.2°(0.42), 40.8°(0.63), 43.2°(0.44), 55.3°(0.14), 59.0°(0.27), 62.8°(0.13), 72.7°(0.18), 77.7°(0.27).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-91612 | 3.32 6.49 6.49
93 75 104
Cu 0.915 0.831 0.500
Cu 0.585 0.169 0.500
Cu 0.915 0.500 0.169
Cu 0.585 0.500 0.831
O 0.750 0.771 0.771
O 0.021 0.771 0.229
O 0.479 0.229 0.771
O 0.750 0.229 0.229 |
Below is a description of a material. | The chemical formula is: RbFeS2.
The XRD pattern shows main peaks at: 15.3°(0.31), 15.7°(0.14), 19.0°(0.09), 21.7°(0.22), 26.4°(0.55), 27.2°(0.68), 29.5°(1.0), 32.8°(0.54), 34.9°(0.12), 38.4°(0.31), 40.0°(0.27), 47.3°(0.52), 47.9°(0.08), 48.5°(0.21), 54.5°(0.14), 55.6°(0.31), 56.1°(0.13), 59.3°(0.12), 63.1°(0.19), 75.9... | JVASP-91750 | 5.14 6.74 7.05
118 111 90
Rb 0.331 0.331 0.662
Rb 0.669 0.669 0.338
Fe 0.750 -0.000 -0.000
Fe 0.250 0.000 0.000
S 0.653 0.153 0.306
S 0.347 0.847 0.694
S -0.000 0.254 -0.000
S 0.000 0.746 0.000 |
Below is a description of a material. | The chemical formula is: PaNi3.
The XRD pattern shows main peaks at: 19.2°(0.13), 26.9°(0.57), 33.5°(0.2), 37.9°(0.33), 38.9°(0.23), 43.5°(1.0), 51.5°(0.13), 55.4°(0.15), 56.0°(0.13), 61.9°(0.05), 70.5°(0.14), 72.3°(0.21), 82.9°(0.19), 86.6°(0.12).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-91993 | 5.35 5.35 4.75
90 90 120
Pa 0.333 0.667 0.750
Pa 0.667 0.333 0.250
Ni 0.159 0.318 0.250
Ni 0.682 0.841 0.250
Ni 0.159 0.841 0.250
Ni 0.841 0.682 0.750
Ni 0.318 0.159 0.750
Ni 0.841 0.159 0.750 |
Below is a description of a material. | The chemical formula is: Ba4ZnTe.
The XRD pattern shows main peaks at: 15.2°(0.18), 25.0°(0.18), 29.4°(1.0), 30.7°(0.53), 35.6°(0.1), 44.0°(0.08), 46.8°(0.38), 51.2°(0.32), 60.2°(0.12), 60.9°(0.21), 71.9°(0.24), 75.4°(0.06), 82.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-64544 | 7.13 7.13 7.13
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
Zn 0.000 0.000 0.000
Te 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4CoCl.
The XRD pattern shows main peaks at: 15.6°(0.55), 25.6°(0.07), 30.1°(1.0), 31.4°(0.77), 36.4°(0.24), 39.9°(0.15), 47.9°(0.35), 52.5°(0.39), 55.1°(0.14), 61.7°(0.13), 62.5°(0.33), 65.6°(0.07), 67.9°(0.07), 73.8°(0.23), 77.4°(0.06), 85.2°(0.07), 85.9°(0.07).
Generate atomic structure des... | JVASP-64803 | 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
Co 0.000 0.000 0.000
Cl 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4MgPd.
The XRD pattern shows main peaks at: 15.4°(0.38), 25.2°(0.1), 29.7°(1.0), 31.0°(0.62), 36.0°(0.17), 39.3°(0.1), 47.3°(0.36), 51.8°(0.35), 54.4°(0.09), 60.8°(0.12), 61.6°(0.26), 72.8°(0.22), 76.3°(0.06), 83.9°(0.06), 84.6°(0.05).
Generate atomic structure description with lattice length... | JVASP-64203 | 7.06 7.06 7.06
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
Pd 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: ZrBe2Cr.
The XRD pattern shows main peaks at: 22.1°(0.06), 27.0°(1.0), 41.9°(0.92), 45.1°(0.15), 50.4°(0.21), 58.1°(0.21), 63.3°(0.08), 67.6°(0.13), 70.0°(0.14), 74.1°(0.06), 81.0°(0.1), 85.0°(0.07), 88.9°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-64878 | 4.76 4.76 4.76
135 135 64
Zr 0.750 0.250 0.500
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500
Cr 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Rb2PtCl6.
The XRD pattern shows main peaks at: 15.5°(1.0), 18.0°(0.11), 25.5°(0.99), 30.0°(0.53), 31.4°(0.17), 36.4°(0.74), 45.0°(0.4), 52.4°(0.5), 65.5°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-3657 | 6.99 6.99 6.99
60 60 60
Rb 0.250 0.250 0.250
Rb 0.750 0.750 0.750
Pt 0.000 0.000 0.000
Cl 0.238 0.762 0.762
Cl 0.238 0.762 0.238
Cl 0.762 0.238 0.762
Cl 0.762 0.238 0.238
Cl 0.762 0.762 0.238
Cl 0.238 0.238 0.762 |
Below is a description of a material. | The chemical formula is: ZrBePb4.
The XRD pattern shows main peaks at: 17.3°(0.78), 33.6°(1.0), 35.1°(0.92), 40.8°(0.32), 44.6°(0.25), 53.8°(0.38), 59.0°(0.39), 62.0°(0.2), 69.6°(0.13), 70.5°(0.35), 74.2°(0.09), 76.9°(0.11), 83.9°(0.24), 88.3°(0.07).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-65073 | 6.26 6.26 6.26
60 60 60
Zr 0.250 0.250 0.250
Be 0.000 0.000 0.000
Pb 0.126 0.625 0.625
Pb 0.625 0.625 0.625
Pb 0.625 0.126 0.625
Pb 0.625 0.625 0.126 |
Below is a description of a material. | The chemical formula is: BaH2C2O4.
The XRD pattern shows main peaks at: 15.3°(0.56), 16.4°(0.98), 20.1°(0.48), 23.3°(0.36), 26.7°(0.71), 28.6°(1.0), 30.4°(0.22), 32.5°(0.71), 33.6°(0.21), 35.2°(0.3), 36.7°(0.24), 39.1°(0.19), 40.4°(0.2), 40.9°(0.26), 42.7°(0.31), 43.1°(0.18), 44.7°(0.26), 47.1°(0.22), 55.1°(0.16), 68.1... | JVASP-98620 | 8.86 7.64 6.83
90 90 90
Ba 0.911 0.538 0.328
Ba 0.589 0.462 0.828
Ba 0.411 0.962 0.672
Ba 0.089 0.038 0.172
H 0.447 0.699 0.251
H 0.053 0.301 0.751
H 0.947 0.801 0.749
H 0.553 0.199 0.249
H 0.738 0.046 0.986
H 0.762 0.954 0.486
H 0.238 0.454 0.014
H 0.262 0.546 0.514
C 0.265 0.401 0.496
C 0.235 0.599 -0.004
C 0.735 0.9... |
Below is a description of a material. | The chemical formula is: TmSi2Ni2.
The XRD pattern shows main peaks at: 24.4°(0.59), 32.0°(0.08), 36.4°(0.57), 37.4°(1.0), 37.9°(0.18), 46.0°(0.39), 53.5°(0.18), 60.0°(0.26), 61.0°(0.16), 67.0°(0.14), 68.1°(0.19), 79.3°(0.23).
Generate atomic structure description with lattice lengths, angles, coordinates and atom type... | JVASP-15389 | 3.95 3.95 5.51
111 111 90
Tm 0.000 0.000 0.000
Si 0.626 0.626 0.252
Si 0.374 0.374 0.748
Ni 0.250 0.750 0.500
Ni 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: HfReSi.
The XRD pattern shows main peaks at: 25.5°(0.26), 30.1°(0.15), 36.9°(1.0), 39.4°(0.54), 39.9°(0.41), 45.0°(0.17), 47.9°(0.07), 53.9°(0.12), 54.7°(0.09), 61.7°(0.21), 67.8°(0.09), 68.8°(0.22), 72.7°(0.08), 73.8°(0.2), 80.4°(0.07).
Generate atomic structure description with lattice length... | JVASP-89977 | 3.40 6.98 6.98
120 90 90
Hf 0.500 0.597 -0.000
Hf 0.500 0.403 0.403
Hf 0.500 1.000 0.597
Re 0.000 0.257 -0.000
Re 0.000 0.743 0.743
Re 0.000 1.000 0.257
Si 0.000 0.333 0.667
Si 0.000 0.667 0.333
Si 0.500 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: KPSe6.
The XRD pattern shows main peaks at: 15.1°(0.17), 15.8°(0.11), 17.0°(0.43), 21.9°(0.12), 27.4°(0.14), 28.4°(0.86), 30.4°(0.86), 30.8°(0.24), 31.4°(1.0), 34.7°(0.2), 35.8°(0.17), 36.6°(0.12), 39.0°(0.1), 43.8°(0.31), 45.4°(0.09), 46.8°(0.16), 47.7°(0.24), 52.6°(0.12), 57.1°(0.1), 59.0°(0.... | JVASP-97998 | 6.79 11.19 11.75
90 90 90
K 0.822 0.354 0.868
K 0.178 0.854 0.132
K 0.178 0.354 0.368
K 0.822 0.854 0.632
P 0.233 0.658 0.823
P 0.767 0.158 0.177
P 0.767 0.658 0.323
P 0.233 0.158 0.677
Se 0.261 0.137 0.870
Se 0.261 0.637 0.630
Se 0.739 0.137 0.370
Se 0.732 0.543 0.600
Se 0.337 0.478 0.908
Se 0.268 0.543 0.100
Se 0.732... |
Below is a description of a material. | The chemical formula is: CaZn3Se4.
The XRD pattern shows main peaks at: 14.9°(0.07), 26.0°(1.0), 43.1°(0.7), 51.1°(0.4), 62.6°(0.1), 69.0°(0.15), 79.1°(0.2), 84.9°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-91944 | 5.93 5.93 5.93
90 90 90
Ca 0.000 0.000 0.000
Zn 0.000 0.500 0.500
Zn 0.500 0.500 0.000
Zn 0.500 0.000 0.500
Se 0.732 0.732 0.268
Se 0.732 0.268 0.732
Se 0.268 0.732 0.732
Se 0.268 0.268 0.268 |
Below is a description of a material. | The chemical formula is: DyInCo2.
The XRD pattern shows main peaks at: 25.1°(0.09), 31.3°(1.0), 33.8°(0.22), 35.8°(0.29), 38.0°(0.23), 38.4°(0.6), 42.2°(0.27), 44.2°(0.2), 44.6°(0.23), 45.5°(0.29), 48.3°(0.16), 59.2°(0.12), 60.8°(0.12), 61.6°(0.14), 63.8°(0.15), 65.3°(0.11), 66.1°(0.12), 69.0°(0.13), 75.2°(0.08), 86.4°... | JVASP-90631 | 3.98 5.01 7.10
90 90 90
Dy 0.500 0.750 0.276
Dy 0.500 0.250 0.724
In 0.000 0.750 0.648
In 0.000 0.250 0.352
Co 0.000 0.500 0.000
Co 0.000 0.000 0.000
Co 0.500 0.750 0.905
Co 0.500 0.250 0.095 |
Below is a description of a material. | The chemical formula is: ZrUN2.
The XRD pattern shows main peaks at: 21.0°(0.3), 32.8°(1.0), 34.1°(0.09), 38.0°(0.72), 54.9°(0.46), 65.4°(0.42), 68.7°(0.13), 81.3°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-91852 | 6.69 8.86 5.80
29 54 40
Zr 1.000 0.000 0.000
Zr 0.750 0.500 0.000
U 0.500 0.000 0.000
U 0.250 0.500 0.000
N 0.247 0.000 0.506
N 0.753 1.000 0.494
N 0.503 0.500 0.494
N 0.997 0.500 0.506 |
Below is a description of a material. | The chemical formula is: TlNO2.
The XRD pattern shows main peaks at: 20.2°(1.0), 26.0°(0.46), 31.3°(0.34), 32.4°(0.61), 33.6°(0.59), 35.9°(0.2), 38.0°(0.14), 41.1°(0.36), 42.6°(0.25), 48.4°(0.14), 49.3°(0.12), 49.7°(0.14), 51.7°(0.12), 53.0°(0.08), 56.5°(0.18), 57.2°(0.1), 62.8°(0.08), 63.3°(0.08).
Generate atomic stru... | JVASP-53082 | 3.46 4.46 4.46
79 87 87
Tl 0.000 0.957 0.043
N 0.500 0.434 0.566
O 0.450 0.402 0.293
O 0.550 0.707 0.598 |
Below is a description of a material. | The chemical formula is: SmGePt.
The XRD pattern shows main peaks at: 24.0°(0.16), 29.8°(0.16), 33.3°(0.25), 34.1°(1.0), 37.4°(0.05), 40.7°(0.57), 48.3°(0.06), 54.1°(0.19), 69.7°(0.1), 73.9°(0.09), 76.7°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-97390 | 4.45 7.66 14.39
90 90 90
Sm 0.750 0.210 0.998
Sm 0.250 0.790 0.002
Sm 0.750 0.210 0.502
Sm 0.250 0.790 0.498
Sm 0.750 0.293 0.250
Sm 0.250 0.707 0.750
Sm 0.750 0.295 0.750
Sm 0.250 0.705 0.250
Ge 0.250 0.089 0.655
Ge 0.750 0.911 0.345
Ge 0.250 0.410 0.398
Ge 0.750 0.590 0.602
Ge 0.250 0.410 0.102
Ge 0.750 0.590 0.898
G... |
Below is a description of a material. | The chemical formula is: YbCO3.
The XRD pattern shows main peaks at: 21.0°(0.54), 24.7°(0.84), 27.6°(0.34), 32.6°(1.0), 34.9°(0.34), 41.6°(0.14), 42.8°(0.1), 47.0°(0.43), 50.0°(0.34), 50.6°(0.11), 51.6°(0.19), 52.0°(0.24), 55.4°(0.26), 61.3°(0.11), 65.4°(0.12), 68.4°(0.11), 70.3°(0.12), 76.8°(0.13), 80.7°(0.07), 83.6°(... | JVASP-50695 | 4.34 6.47 8.46
90 90 90
Yb 0.000 0.000 0.000
Yb 0.000 0.000 0.500
Yb 0.500 0.500 0.000
Yb 0.500 0.500 0.500
C 0.026 0.630 0.250
C 0.474 0.130 0.250
C 0.526 0.870 0.750
C 0.974 0.370 0.750
O 0.400 0.819 0.884
O 0.400 0.819 0.616
O 0.600 0.181 0.116
O 0.600 0.181 0.384
O 0.281 0.529 0.250
O 0.100 0.319 0.616
O 0.100 0.31... |
Below is a description of a material. | The chemical formula is: Ba4NaW.
The XRD pattern shows main peaks at: 15.5°(0.27), 17.9°(0.1), 25.4°(0.17), 29.9°(1.0), 31.3°(0.53), 36.3°(0.09), 39.7°(0.06), 40.8°(0.07), 44.9°(0.07), 47.7°(0.36), 52.3°(0.32), 54.9°(0.06), 61.4°(0.14), 62.2°(0.22), 73.5°(0.24), 84.8°(0.07).
Generate atomic structure description with l... | JVASP-64017 | 7.00 7.00 7.00
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
W 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: LiMnF4.
The XRD pattern shows main peaks at: 15.8°(0.37), 21.1°(0.11), 23.8°(0.45), 27.7°(1.0), 31.0°(0.31), 41.1°(0.27), 42.0°(0.39), 45.1°(0.05), 46.9°(0.1), 48.1°(0.22), 48.8°(0.06), 54.6°(0.14), 55.2°(0.37), 58.9°(0.07), 59.5°(0.07), 64.9°(0.21), 66.8°(0.05), 89.2°(0.05).
Generate atomic st... | JVASP-48653 | 4.53 5.02 11.21
90 90 90
Li 0.000 0.750 0.058
Li 0.000 0.250 0.942
Li 0.500 0.750 0.558
Li 0.500 0.250 0.442
Mn 0.000 0.750 0.323
Mn 0.000 0.250 0.677
Mn 0.500 0.750 0.823
Mn 0.500 0.250 0.177
F 0.254 0.905 0.936
F 0.254 0.405 0.064
F 0.246 0.405 0.564
F 0.246 0.905 0.436
F 0.275 0.404 0.303
F 0.275 0.904 0.697
F 0.725... |
Below is a description of a material. | The chemical formula is: Rb4Zr3Te16.
The XRD pattern shows main peaks at: 11.2°(1.0), 12.0°(0.27), 21.3°(0.19), 22.5°(0.16), 25.5°(0.76), 26.3°(0.17), 26.8°(0.26), 28.6°(0.41), 29.7°(0.56), 31.1°(0.32), 31.5°(0.29), 32.6°(0.62), 33.3°(0.28), 34.0°(0.32), 35.3°(0.27), 36.0°(0.24), 36.7°(0.2), 37.3°(0.25), 40.4°(0.19), 4... | JVASP-98046 | 11.15 11.15 15.11
96 96 114
Rb 0.748 0.449 0.429
Rb 0.551 0.252 0.071
Rb 0.252 0.551 0.571
Rb 0.449 0.748 0.929
Rb 0.245 0.970 0.368
Rb 0.030 0.755 0.132
Rb 0.755 0.030 0.632
Rb 0.970 0.245 0.868
Zr 0.107 0.893 0.750
Zr 0.893 0.107 0.250
Zr 0.432 0.210 0.729
Zr 0.568 0.790 0.271
Zr 0.210 0.432 0.229
Zr 0.790 0.568 0.77... |
Below is a description of a material. | The chemical formula is: Tm4B6O15.
The XRD pattern shows main peaks at: 13.2°(1.0), 15.0°(0.71), 20.0°(0.25), 24.1°(0.4), 27.0°(0.14), 30.7°(0.46), 33.1°(0.36), 33.6°(0.19), 35.5°(0.3), 36.2°(0.14), 38.3°(0.16), 40.7°(0.19), 41.6°(0.07), 43.0°(0.16), 46.0°(0.06), 49.4°(0.1), 54.0°(0.22), 57.3°(0.12).
Generate atomic st... | JVASP-50404 | 8.05 8.05 8.05
112 112 112
Tm 0.199 0.722 0.896
Tm 0.722 0.896 0.199
Tm 0.005 0.005 0.005
Tm 0.896 0.199 0.722
B 0.502 0.804 0.730
B 0.156 0.395 0.496
B 0.395 0.496 0.156
B 0.804 0.730 0.502
B 0.730 0.502 0.804
B 0.496 0.156 0.395
O 0.915 0.500 0.882
O 0.944 0.748 0.686
O 0.533 0.319 0.584
O 0.584 0.533 0.319
O 0.748 0... |
Below is a description of a material. | The chemical formula is: CeMgAg.
The XRD pattern shows main peaks at: 13.6°(0.09), 19.9°(0.11), 23.6°(0.24), 27.4°(0.21), 31.1°(0.67), 34.1°(1.0), 36.5°(0.19), 40.5°(0.24), 41.6°(0.21), 41.9°(0.22), 48.4°(0.11), 50.5°(0.15), 54.8°(0.2), 55.6°(0.11), 59.4°(0.14), 64.9°(0.09), 65.9°(0.18), 66.6°(0.13), 69.5°(0.11), 76.1°... | JVASP-90046 | 4.46 7.52 7.52
120 90 90
Ce 0.500 0.579 0.000
Ce 0.500 0.421 0.421
Ce 0.500 1.000 0.579
Mg 0.000 0.239 0.000
Mg 0.000 0.761 0.761
Mg 0.000 1.000 0.239
Ag 0.000 0.333 0.667
Ag 0.000 0.667 0.333
Ag 0.500 1.000 0.000 |
Below is a description of a material. | The chemical formula is: Li2Co4O7F.
The XRD pattern shows main peaks at: 19.1°(0.78), 22.1°(0.3), 31.3°(0.24), 37.1°(1.0), 38.7°(0.06), 45.1°(0.31), 59.8°(0.14), 65.4°(0.18), 65.8°(0.27).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-42308 | 5.68 5.68 5.71
89 120 119
Li 0.496 0.500 -0.003
Li 0.751 0.116 0.867
Co 0.249 0.885 0.134
Co 0.985 0.997 0.492
Co 0.495 0.507 0.492
Co 0.008 0.498 0.506
O 0.024 0.263 0.287
O 0.466 0.709 0.714
O 0.004 0.248 0.714
O -0.000 0.752 0.283
O 0.523 0.749 0.273
O 0.531 0.283 0.283
O 0.981 0.740 0.720
F 0.486 0.253 0.739 |
Below is a description of a material. | The chemical formula is: Ba4CdHg.
The XRD pattern shows main peaks at: 24.8°(0.31), 29.2°(1.0), 30.5°(0.36), 43.7°(0.14), 46.5°(0.37), 50.9°(0.32), 57.4°(0.06), 59.7°(0.12), 60.5°(0.15), 69.3°(0.07), 71.4°(0.23), 82.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-64144 | 7.18 7.18 7.18
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
Cd 0.250 0.250 0.250
Hg 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: TiCd.
The XRD pattern shows main peaks at: 9.8°(0.3), 29.7°(0.1), 32.5°(0.17), 36.9°(1.0), 40.0°(0.18), 44.2°(0.32), 54.2°(0.07), 60.4°(0.08), 61.1°(0.21), 64.3°(0.1), 76.5°(0.22), 78.5°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18656 | 2.90 2.90 9.02
90 90 90
Ti 0.500 0.000 0.392
Ti 0.000 0.500 0.608
Cd 0.500 0.000 0.864
Cd 0.000 0.500 0.136 |
Below is a description of a material. | The chemical formula is: Ca2AlH10ClO8.
The XRD pattern shows main peaks at: 11.3°(1.0), 16.8°(0.05), 21.5°(0.06), 22.6°(0.25), 22.9°(0.21), 26.5°(0.07), 29.0°(0.16), 30.1°(0.06), 31.9°(0.15), 35.6°(0.11), 37.3°(0.1), 38.9°(0.07), 39.5°(0.07), 42.6°(0.16).
Generate atomic structure description with lattice lengths, angl... | JVASP-97930 | 10.66 8.51 8.51
42 97 97
Ca 0.824 0.501 0.578
Ca 0.676 0.922 -0.001
Ca 0.176 0.499 0.422
Ca 0.324 0.078 0.001
Al 0.500 0.500 0.500
Al 0.000 0.000 0.000
H 0.443 0.398 0.241
H 0.057 0.259 0.102
H 0.557 0.602 0.759
H 0.943 0.741 0.898
H 0.115 0.197 0.353
H 0.615 0.853 0.697
H 0.885 0.803 0.647
H 0.883 0.433 0.293
H 0.617 ... |
Below is a description of a material. | The chemical formula is: Ba4TiMn.
The XRD pattern shows main peaks at: 15.7°(0.5), 25.7°(0.08), 30.2°(1.0), 31.6°(0.77), 36.7°(0.24), 40.1°(0.16), 48.2°(0.35), 52.8°(0.36), 55.5°(0.12), 62.1°(0.13), 62.9°(0.32), 66.0°(0.06), 68.3°(0.06), 74.3°(0.22), 78.0°(0.06), 85.9°(0.07), 86.6°(0.07).
Generate atomic structure desc... | JVASP-63926 | 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
Ti 0.000 0.000 0.000
Mn 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Nb5Si3.
The XRD pattern shows main peaks at: 31.1°(0.32), 35.6°(0.19), 37.8°(1.0), 38.4°(0.11), 40.7°(0.32), 43.2°(0.46), 45.5°(0.15), 59.2°(0.06), 62.3°(0.19), 67.7°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-98190 | 6.62 6.62 7.59
115 115 90
Nb 0.185 0.016 0.701
Nb 0.016 0.516 0.701
Nb 0.685 0.185 0.701
Nb 0.984 0.484 0.299
Nb 0.516 0.685 0.701
Nb 0.815 0.984 0.299
Nb 0.484 0.315 0.299
Nb 0.315 0.815 0.299
Nb 0.500 0.500 0.000
Nb 0.000 0.000 0.000
Si 0.630 0.130 1.000
Si 0.870 0.630 1.000
Si 0.130 0.370 0.000
Si 0.370 0.870 0.000
... |
Below is a description of a material. | The chemical formula is: Ce2Si2O7.
The XRD pattern shows main peaks at: 12.2°(0.36), 13.6°(0.08), 20.4°(0.06), 26.2°(1.0), 27.1°(0.35), 28.2°(0.12), 29.0°(0.21), 31.5°(0.05), 32.9°(0.2), 33.6°(0.16), 35.7°(0.12), 42.0°(0.12), 44.4°(0.3), 47.0°(0.09), 48.3°(0.07), 49.8°(0.06), 53.2°(0.07), 54.8°(0.17), 57.2°(0.06).
Gene... | JVASP-97755 | 5.44 8.73 13.07
90 90 90
Ce 0.740 0.897 0.090
Ce 0.248 0.695 0.270
Ce 0.240 0.603 0.590
Ce 0.752 0.305 0.730
Ce 0.260 0.103 0.910
Ce 0.760 0.397 0.410
Ce 0.252 0.195 0.230
Ce 0.748 0.805 0.770
Si 0.729 0.250 0.024
Si 0.229 0.500 0.822
Si 0.729 1.000 0.322
Si 0.771 0.750 0.476
Si 0.271 0.000 0.678
Si 0.229 0.250 0.524
S... |
Below is a description of a material. | The chemical formula is: Ba4NbPb.
The XRD pattern shows main peaks at: 15.4°(0.05), 25.3°(0.27), 29.8°(1.0), 31.2°(0.34), 44.6°(0.12), 47.5°(0.36), 52.0°(0.3), 58.7°(0.06), 61.1°(0.13), 61.9°(0.15), 70.9°(0.06), 73.1°(0.23), 84.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-64266 | 7.03 7.03 7.03
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
Nb 0.250 0.250 0.250
Pb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: EuIn2.
The XRD pattern shows main peaks at: 32.4°(1.0), 35.8°(0.8), 49.1°(0.29), 51.0°(0.08), 62.2°(0.3), 63.9°(0.26), 64.4°(0.12), 75.9°(0.09), 84.9°(0.11), 86.5°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-85565 | 5.02 5.02 7.16
90 90 120
Eu 0.000 0.000 0.250
Eu 0.000 0.000 0.750
In 0.333 0.667 0.483
In 0.667 0.333 0.983
In 0.667 0.333 0.517
In 0.333 0.667 0.017 |
Below is a description of a material. | The chemical formula is: LiAlB14.
The XRD pattern shows main peaks at: 13.8°(1.0), 18.7°(0.26), 28.1°(0.14), 40.6°(0.14), 41.4°(0.11), 41.9°(0.43), 42.4°(0.16), 46.9°(0.06), 53.1°(0.16), 55.0°(0.06), 62.5°(0.08), 63.6°(0.06), 66.4°(0.1), 74.1°(0.07).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-88373 | 5.85 7.20 7.20
68 66 66
Li 0.750 0.601 0.899
Li 0.250 0.399 0.101
Al -0.000 -0.000 0.500
Al 0.500 -0.000 0.500
B 0.831 0.964 0.877
B 0.351 0.029 0.269
B 0.149 0.231 0.471
B 0.667 0.366 0.301
B 0.333 0.634 0.699
B 0.833 0.199 0.134
B 0.167 0.801 0.866
B 0.585 0.245 0.584
B 0.415 0.755 0.416
B 0.915 0.916 0.255
B 0.085 0... |
Below is a description of a material. | The chemical formula is: ErAgGe.
The XRD pattern shows main peaks at: 29.0°(0.11), 33.1°(1.0), 36.3°(0.92), 38.7°(0.48), 43.5°(0.28), 44.1°(0.22), 58.4°(0.24), 59.6°(0.27), 63.7°(0.14), 70.3°(0.22), 73.3°(0.11), 75.2°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86278 | 7.11 7.11 4.16
90 90 120
Er 0.585 0.000 0.000
Er 0.415 0.415 0.000
Er -0.000 0.585 0.000
Ag 0.747 0.747 0.500
Ag 0.253 0.000 0.500
Ag -0.000 0.253 0.500
Ge 0.000 0.000 0.000
Ge 0.667 0.333 0.500
Ge 0.333 0.667 0.500 |
Below is a description of a material. | The chemical formula is: K2NdP5O15.
The XRD pattern shows main peaks at: 13.0°(0.34), 14.6°(0.42), 16.8°(0.2), 18.8°(0.2), 24.1°(0.14), 25.4°(0.38), 26.4°(0.68), 27.0°(1.0), 29.8°(0.12), 31.0°(0.12), 32.8°(0.16), 33.4°(0.25), 34.2°(0.1), 40.6°(0.11), 43.0°(0.15), 43.4°(0.1), 44.7°(0.1), 45.1°(0.1), 46.5°(0.1), 51.3°(0.... | JVASP-97442 | 7.14 7.14 13.28
90 90 107
K 0.446 0.196 0.945
K 0.298 0.688 0.747
K 0.196 0.446 0.445
K 0.688 0.298 0.247
Nd 0.903 0.097 0.748
Nd 0.097 0.903 0.248
P 0.995 0.386 0.994
P 0.040 0.815 0.968
P 0.559 0.807 0.157
P 0.807 0.559 0.657
P 0.237 0.436 0.176
P 0.815 0.040 0.468
P 0.436 0.237 0.676
P 0.611 0.757 0.939
P 0.386 0.99... |
Below is a description of a material. | The chemical formula is: MnBiSe2I.
The XRD pattern shows main peaks at: 13.2°(0.13), 15.7°(0.14), 22.4°(0.22), 24.2°(0.07), 26.6°(0.09), 28.9°(0.24), 29.5°(1.0), 30.6°(0.23), 31.0°(0.28), 32.5°(0.12), 35.3°(0.15), 41.1°(0.1), 42.8°(0.12), 43.8°(0.25), 44.5°(0.12), 46.5°(0.09), 48.2°(0.15), 50.8°(0.07), 53.8°(0.15), 55.... | JVASP-86211 | 4.13 7.02 10.05
91 90 107
Mn 0.500 0.000 0.000
Mn 0.500 0.000 0.500
Bi 0.787 0.574 0.193
Bi 0.213 0.426 0.807
Se 0.569 0.139 0.756
Se 0.865 0.730 0.941
Se 0.431 0.861 0.244
Se 0.135 0.270 0.059
I 0.863 0.727 0.569
I 0.137 0.273 0.431 |
Below is a description of a material. | The chemical formula is: Ba4FeSn.
The XRD pattern shows main peaks at: 15.6°(0.2), 25.7°(0.15), 30.2°(1.0), 31.6°(0.53), 36.6°(0.11), 40.0°(0.05), 45.3°(0.06), 48.2°(0.35), 52.8°(0.31), 62.0°(0.13), 62.8°(0.22), 74.2°(0.22), 77.9°(0.05), 85.7°(0.07).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-64057 | 6.94 6.94 6.94
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
Fe 0.250 0.250 0.250
Sn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ag2Se.
The XRD pattern shows main peaks at: 21.9°(0.18), 27.2°(0.33), 28.1°(0.29), 30.0°(0.13), 32.7°(1.0), 35.2°(0.83), 36.1°(0.87), 39.7°(0.39), 42.7°(0.58), 44.4°(0.17), 45.7°(0.17), 46.3°(0.14), 51.3°(0.53), 52.6°(0.42), 62.7°(0.15), 64.0°(0.14), 69.4°(0.14), 70.8°(0.15), 75.7°(0.17), 87.1°... | JVASP-22648 | 7.03 7.43 4.98
90 90 90
Ag 0.492 0.964 0.250
Ag 0.008 0.036 0.750
Ag 0.840 0.185 0.250
Ag 0.992 0.536 0.750
Ag 0.340 0.315 0.750
Ag 0.660 0.815 0.750
Ag 0.160 0.685 0.250
Ag 0.508 0.464 0.250
Se 0.746 0.282 0.750
Se 0.254 0.782 0.750
Se 0.246 0.218 0.250
Se 0.754 0.718 0.250 |
Below is a description of a material. | The chemical formula is: Ba3Li4Sn8.
The XRD pattern shows main peaks at: 17.4°(0.28), 19.3°(0.14), 21.7°(0.07), 22.3°(0.19), 25.0°(0.1), 26.3°(0.21), 27.6°(0.2), 28.0°(0.11), 29.2°(0.89), 30.4°(1.0), 32.8°(0.13), 36.6°(0.81), 40.6°(0.13), 42.4°(0.28), 51.2°(0.06), 54.1°(0.17), 62.6°(0.12), 63.1°(0.06).
Generate atomic ... | JVASP-98735 | 6.78 6.85 9.90
98 110 90
Ba 0.677 0.316 0.354
Ba 0.000 0.000 0.000
Ba 0.323 0.684 0.646
Li 0.213 0.134 0.426
Li 0.787 0.866 0.574
Li 0.216 0.500 0.000
Li 0.784 0.500 -0.000
Sn 0.586 0.193 0.696
Sn 0.414 0.807 0.304
Sn 0.110 0.193 0.696
Sn 0.872 0.550 0.743
Sn 0.128 0.450 0.257
Sn 0.516 0.797 0.033
Sn 0.484 0.203 0.967
... |
Below is a description of a material. | The chemical formula is: ZrBe2Nb.
The XRD pattern shows main peaks at: 26.1°(1.0), 39.6°(0.33), 40.2°(0.8), 41.9°(0.16), 49.0°(0.21), 56.4°(0.23), 59.0°(0.1), 64.8°(0.15), 66.4°(0.18), 71.9°(0.07), 75.3°(0.12), 80.2°(0.07), 85.7°(0.17), 86.8°(0.08).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-64956 | 5.05 5.05 5.05
136 136 62
Zr 0.750 0.250 0.500
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500
Nb 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: AlFe2.
The XRD pattern shows main peaks at: 23.1°(0.58), 38.2°(0.11), 45.1°(1.0), 47.3°(0.68), 55.1°(0.17), 73.9°(0.29), 81.8°(0.29).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18825 | 4.71 4.71 4.71
60 60 60
Al 0.875 0.875 0.875
Al 0.125 0.125 0.125
Fe 0.500 0.500 0.500
Fe 0.500 0.500 0.000
Fe 0.000 0.500 0.500
Fe 0.500 0.000 0.500 |
Below is a description of a material. | The chemical formula is: BaCaBr.
The XRD pattern shows main peaks at: 18.4°(0.59), 30.2°(1.0), 35.6°(0.35), 43.2°(0.17), 47.3°(0.15), 53.6°(0.35), 57.2°(0.12), 62.8°(0.12), 66.0°(0.12), 71.2°(0.14), 82.2°(0.06), 87.1°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64334 | 5.92 5.92 5.92
60 60 60
Ba 0.750 0.750 0.750
Ca 0.500 0.500 0.500
Br 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4LiNb.
The XRD pattern shows main peaks at: 15.0°(0.55), 17.4°(0.05), 24.7°(0.06), 29.0°(1.0), 30.3°(0.72), 35.1°(0.21), 38.4°(0.16), 46.2°(0.36), 50.5°(0.32), 53.0°(0.12), 59.3°(0.12), 60.1°(0.3), 63.1°(0.05), 65.2°(0.07), 70.9°(0.21), 74.3°(0.06), 81.6°(0.07), 82.3°(0.06).
Generate atomic s... | JVASP-64739 | 7.22 7.22 7.22
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
Li 0.250 0.250 0.250
Nb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BeCo4Ru.
The XRD pattern shows main peaks at: 23.6°(0.32), 27.3°(0.25), 39.0°(0.23), 46.1°(1.0), 48.2°(0.44), 56.3°(0.06), 61.9°(0.07), 63.7°(0.08), 70.6°(0.08), 75.6°(0.3), 83.7°(0.23).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64994 | 4.62 4.62 4.62
60 60 60
Be 0.000 0.000 0.000
Co 0.123 0.626 0.626
Co 0.626 0.626 0.626
Co 0.626 0.123 0.626
Co 0.626 0.626 0.123
Ru 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: V6O11F.
The XRD pattern shows main peaks at: 27.2°(1.0), 27.7°(1.0), 36.8°(0.99), 39.3°(0.12), 41.7°(0.17), 42.1°(0.19), 43.8°(0.07), 44.4°(0.05), 54.6°(0.57), 55.2°(0.56), 56.2°(0.17), 57.3°(0.18), 63.8°(0.08), 64.6°(0.22), 69.5°(0.36), 71.7°(0.1), 84.4°(0.07).
Generate atomic structure descri... | JVASP-42544 | 7.16 5.42 5.42
72 70 70
V 0.834 0.669 0.669
V 0.671 0.342 0.342
V 0.332 0.646 0.646
V 0.162 0.331 0.331
V 0.510 0.008 0.008
V 0.981 0.008 0.008
O 0.333 0.962 0.365
O 0.668 0.635 0.035
O 0.001 0.299 0.700
O 0.366 0.430 0.430
O 0.041 0.769 0.769
O 0.968 0.232 0.232
O 0.631 0.570 0.570
O 0.001 0.700 0.299
O 0.333 0.365 0.... |
Below is a description of a material. | The chemical formula is: NaGe2P3O12.
The XRD pattern shows main peaks at: 15.0°(0.33), 20.7°(0.79), 21.9°(1.0), 25.2°(0.92), 30.3°(0.62), 33.2°(0.93), 37.7°(0.14), 38.4°(0.36), 47.9°(0.14), 51.6°(0.3), 60.3°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-98239 | 8.63 8.63 8.63
56 56 56
Na 0.000 0.000 0.000
Na 0.500 0.500 0.500
Ge 0.352 0.352 0.352
Ge 0.648 0.648 0.648
Ge 0.143 0.143 0.143
Ge 0.857 0.857 0.857
P 0.249 0.537 0.965
P 0.537 0.965 0.249
P 0.965 0.249 0.537
P 0.751 0.463 0.035
P 0.463 0.035 0.751
P 0.035 0.751 0.463
O 0.476 0.837 0.775
O 0.379 0.990 0.198
O 0.010 0.... |
Below is a description of a material. | The chemical formula is: Sm2Co7B3.
The XRD pattern shows main peaks at: 20.3°(0.23), 34.7°(0.95), 35.5°(0.25), 41.2°(1.0), 45.7°(0.82), 63.2°(0.36), 70.9°(0.22), 75.1°(0.22), 85.5°(0.14), 89.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-98505 | 5.06 5.06 12.78
90 90 120
Sm 0.000 0.000 0.000
Sm 0.000 0.000 0.500
Sm 0.000 0.000 0.260
Sm 0.000 0.000 0.740
Co 0.000 0.500 0.616
Co 0.500 0.500 0.616
Co 0.500 0.000 0.616
Co 0.000 0.500 0.384
Co 0.500 0.500 0.384
Co 0.500 0.000 0.384
Co 0.000 0.500 0.846
Co 0.500 0.000 0.846
Co 0.000 0.500 0.154
Co 0.500 0.500 0.154
... |
Below is a description of a material. | The chemical formula is: BeInSn.
The XRD pattern shows main peaks at: 27.6°(0.54), 29.1°(0.9), 35.2°(1.0), 40.4°(0.48), 45.4°(0.11), 49.6°(0.45), 57.1°(0.06), 57.9°(0.29), 58.4°(0.17), 59.6°(0.06), 65.8°(0.2), 66.6°(0.17), 70.1°(0.28), 72.2°(0.13), 76.9°(0.06), 86.1°(0.08), 86.8°(0.19).
Generate atomic structure descri... | JVASP-65109 | 6.83 6.83 6.83
153 153 38
Be 0.001 0.001 0.000
In 0.363 0.363 0.000
Sn 0.636 0.636 0.000 |
Below is a description of a material. | The chemical formula is: CoSbO4.
The XRD pattern shows main peaks at: 19.1°(0.06), 24.7°(1.0), 37.0°(0.18), 37.9°(0.22), 38.7°(0.16), 46.5°(0.23), 53.3°(0.21), 54.6°(0.14), 60.8°(0.09), 62.0°(0.14), 67.8°(0.07), 69.5°(0.08), 74.5°(0.1), 80.4°(0.06), 80.9°(0.06).
Generate atomic structure description with lattice length... | JVASP-43066 | 5.41 5.41 5.41
137 137 61
Co 0.000 0.000 0.000
Sb 0.750 0.250 0.500
O 0.535 0.035 0.500
O 0.204 0.204 -0.000
O 0.965 0.465 0.500
O 0.796 0.796 0.000 |
Below is a description of a material. | The chemical formula is: YBrO.
The XRD pattern shows main peaks at: 8.9°(0.23), 17.9°(0.15), 27.5°(0.33), 29.5°(0.07), 30.8°(1.0), 34.3°(0.3), 36.3°(0.3), 40.7°(0.21), 43.2°(0.11), 47.4°(0.49), 48.3°(0.15), 57.6°(0.17), 61.1°(0.24), 77.8°(0.13), 88.3°(0.07).
Generate atomic structure description with lattice lengths, a... | JVASP-12049 | 10.15 10.15 10.15
21 21 21
Y 0.285 0.285 0.285
Y 0.715 0.715 0.715
Br 0.113 0.113 0.113
Br 0.887 0.887 0.887
O 0.362 0.362 0.362
O 0.638 0.638 0.638 |
Below is a description of a material. | The chemical formula is: Sn2BF7.
The XRD pattern shows main peaks at: 20.7°(0.62), 21.9°(0.46), 23.5°(0.72), 25.1°(0.87), 28.0°(1.0), 33.3°(0.46), 33.8°(0.21), 35.1°(0.15), 36.2°(0.15), 40.2°(0.29), 40.5°(0.18), 42.1°(0.43), 43.8°(0.19), 45.2°(0.52), 47.2°(0.13), 47.7°(0.19), 48.2°(0.15), 56.2°(0.21), 59.4°(0.13), 67.9... | JVASP-97814 | 5.38 8.25 14.00
90 89 90
Sn 0.250 0.017 0.190
Sn 0.750 0.983 0.810
Sn 0.750 0.483 0.690
Sn 0.750 0.709 0.052
Sn 0.750 0.209 0.448
Sn 0.250 0.291 0.948
Sn 0.250 0.791 0.552
Sn 0.250 0.517 0.310
B 0.750 0.803 0.376
B 0.750 0.303 0.124
B 0.250 0.197 0.624
B 0.250 0.697 0.876
F 0.499 0.825 0.149
F 0.750 0.782 0.477
F 0.750... |
Below is a description of a material. | The chemical formula is: CaZr4P6O24.
The XRD pattern shows main peaks at: 13.9°(0.31), 19.4°(0.83), 20.0°(1.0), 23.3°(0.95), 28.1°(0.63), 31.1°(0.82), 34.7°(0.17), 35.1°(0.44), 44.7°(0.14), 47.6°(0.14), 54.8°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-97864 | 9.14 9.14 9.14
57 57 57
Ca 0.500 0.500 0.500
Zr 0.352 0.352 0.352
Zr 0.861 0.861 0.861
Zr 0.648 0.648 0.648
Zr 0.139 0.139 0.139
P 0.529 0.954 0.258
P 0.742 0.471 0.046
P 0.954 0.258 0.529
P 0.046 0.742 0.471
P 0.471 0.046 0.742
P 0.258 0.529 0.954
O 0.959 0.077 0.693
O 0.982 0.242 0.356
O 0.592 0.423 0.238
O 0.018 0.7... |
Below is a description of a material. | The chemical formula is: FeH3.
The XRD pattern shows main peaks at: 38.7°(1.0), 55.8°(0.17), 70.0°(0.33), 82.9°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90860 | 3.29 3.29 3.29
90 90 90
Fe 0.500 0.500 0.500
Fe 0.000 0.000 0.000
H 0.500 0.000 0.750
H 0.000 0.250 0.500
H 0.750 0.500 0.000
H 0.500 0.000 0.250
H 0.000 0.750 0.500
H 0.250 0.500 0.000 |
Below is a description of a material. | The chemical formula is: FeCu2GeSe4.
The XRD pattern shows main peaks at: 27.5°(1.0), 45.7°(0.51), 54.0°(0.29), 54.4°(0.14), 66.4°(0.07), 73.6°(0.1), 84.3°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90718 | 5.64 5.64 6.86
114 114 90
Fe 0.000 0.000 0.000
Cu 0.750 0.250 0.500
Cu 0.250 0.750 0.500
Ge 0.500 0.500 0.000
Se 0.886 0.886 0.256
Se 0.370 0.370 0.256
Se 0.114 0.630 0.744
Se 0.630 0.114 0.744 |
Below is a description of a material. | The chemical formula is: Li3SbS4.
The XRD pattern shows main peaks at: 14.7°(1.0), 20.8°(0.54), 25.6°(0.47), 33.2°(0.28), 36.5°(0.27), 42.4°(0.4), 45.1°(0.23), 47.7°(0.1), 50.2°(0.17), 54.9°(0.18), 57.2°(0.15), 61.5°(0.06), 63.6°(0.09), 65.7°(0.09), 67.7°(0.06), 71.7°(0.06), 77.6°(0.1), 81.4°(0.08), 87.0°(0.09).
Genera... | JVASP-42666 | 6.03 6.03 6.03
90 90 90
Li 0.000 0.000 0.500
Li 0.000 0.500 0.000
Li 0.500 0.000 0.000
Sb 0.000 0.000 0.000
S 0.226 0.226 0.226
S 0.226 0.774 0.774
S 0.774 0.226 0.774
S 0.774 0.774 0.226 |
Below is a description of a material. | The chemical formula is: LiFeO2.
The XRD pattern shows main peaks at: 15.2°(1.0), 26.8°(0.6), 35.7°(0.21), 38.0°(0.13), 39.2°(0.11), 42.2°(0.18), 44.6°(0.35), 45.0°(0.67), 47.4°(0.1), 58.4°(0.09), 62.6°(0.14), 63.9°(0.09), 65.2°(0.36), 67.1°(0.08), 73.6°(0.06), 81.3°(0.08), 84.2°(0.08).
Generate atomic structure descri... | JVASP-48101 | 2.79 4.06 5.83
90 90 90
Li 0.500 0.500 0.107
Li 0.000 0.000 0.893
Fe 0.500 0.500 0.632
Fe 0.000 0.000 0.368
O 0.000 0.500 0.394
O 0.000 0.500 0.852
O 0.500 0.000 0.148
O 0.500 0.000 0.606 |
Below is a description of a material. | The chemical formula is: N.
The XRD pattern shows main peaks at: 28.3°(0.27), 30.1°(0.28), 32.2°(1.0), 41.8°(0.14), 50.1°(0.14), 54.8°(0.15), 59.6°(0.14), 60.8°(0.09), 82.6°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-1759 | 3.64 3.64 5.93
90 90 120
N 0.333 0.667 0.750
N 0.667 0.333 0.250 |
Below is a description of a material. | The chemical formula is: PrYMg2.
The XRD pattern shows main peaks at: 11.5°(0.06), 23.3°(0.44), 26.1°(0.05), 33.1°(1.0), 40.8°(0.18), 47.7°(0.13), 53.6°(0.14), 59.2°(0.3), 69.3°(0.08), 74.3°(0.07), 79.3°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-107744 | 3.82 3.82 7.70
90 90 90
Pr 0.000 0.000 0.500
Y 0.000 0.000 0.000
Mg 0.500 0.500 0.239
Mg 0.500 0.500 0.761 |
Below is a description of a material. | The chemical formula is: Ba4NbSn.
The XRD pattern shows main peaks at: 15.5°(0.12), 25.5°(0.21), 30.0°(1.0), 31.3°(0.5), 36.3°(0.09), 44.9°(0.1), 47.8°(0.38), 52.3°(0.35), 61.5°(0.13), 62.3°(0.19), 73.5°(0.23), 77.1°(0.05), 84.9°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-64105 | 6.99 6.99 6.99
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
Nb 0.250 0.250 0.250
Sn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: NdAl2Ga2.
The XRD pattern shows main peaks at: 15.8°(0.36), 30.0°(0.74), 32.0°(1.0), 34.1°(0.89), 42.9°(0.53), 45.7°(0.62), 54.5°(0.45), 62.4°(0.17), 64.5°(0.43), 66.5°(0.06), 82.5°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86037 | 4.21 4.21 6.36
109 109 89
Nd 0.000 0.000 0.000
Al 0.250 0.750 0.500
Al 0.750 0.250 0.500
Ga 0.612 0.612 0.223
Ga 0.388 0.388 0.777 |
Below is a description of a material. | The chemical formula is: Ba4ZnSb.
The XRD pattern shows main peaks at: 15.3°(0.17), 25.2°(0.16), 29.6°(1.0), 30.9°(0.48), 35.9°(0.1), 44.3°(0.08), 47.2°(0.34), 51.6°(0.31), 60.6°(0.11), 61.4°(0.21), 72.5°(0.23), 83.6°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64547 | 7.08 7.08 7.08
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
Zn 0.000 0.000 0.000
Sb 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4TcSb.
The XRD pattern shows main peaks at: 15.7°(0.1), 25.8°(0.19), 30.3°(1.0), 31.7°(0.46), 36.7°(0.07), 45.4°(0.09), 48.3°(0.32), 52.9°(0.29), 62.2°(0.12), 63.0°(0.18), 74.5°(0.22), 86.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-63970 | 6.92 6.92 6.92
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
Tc 0.000 0.000 0.000
Sb 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4SrRu.
The XRD pattern shows main peaks at: 15.2°(0.17), 24.9°(0.19), 29.2°(1.0), 30.6°(0.57), 35.5°(0.11), 43.8°(0.09), 46.6°(0.41), 51.0°(0.37), 59.9°(0.14), 60.7°(0.22), 71.6°(0.25), 75.0°(0.06), 82.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-64612 | 7.16 7.16 7.16
60 60 60
Ba 0.132 0.623 0.623
Ba 0.623 0.623 0.623
Ba 0.623 0.132 0.623
Ba 0.623 0.623 0.132
Sr 0.000 0.000 0.000
Ru 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4HfIn.
The XRD pattern shows main peaks at: 25.2°(0.31), 29.7°(1.0), 31.0°(0.4), 44.4°(0.13), 47.3°(0.39), 51.8°(0.32), 58.4°(0.06), 60.8°(0.14), 61.6°(0.17), 70.6°(0.06), 72.7°(0.24), 83.9°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64684 | 7.06 7.06 7.06
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
Hf 0.250 0.250 0.250
In 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: PbS.
The XRD pattern shows main peaks at: 23.8°(0.28), 24.9°(0.81), 34.7°(1.0), 43.9°(0.31), 48.7°(0.07), 50.6°(0.23), 51.2°(0.13), 55.5°(0.21), 57.2°(0.26), 67.6°(0.16), 69.7°(0.11), 73.3°(0.1), 74.8°(0.24), 89.6°(0.13).
Generate atomic structure description with lattice lengths, angles, coord... | JVASP-28356 | 4.12 4.12 7.48
90 90 120
Pb -0.000 -0.000 0.481
Pb 0.000 0.000 0.981
S 0.333 0.667 0.699
S 0.667 0.333 0.199 |
Below is a description of a material. | The chemical formula is: Mn3O2F4.
The XRD pattern shows main peaks at: 26.2°(1.0), 27.5°(0.84), 34.3°(0.67), 38.6°(0.13), 39.1°(0.09), 39.7°(0.1), 51.1°(0.15), 51.8°(0.25), 52.7°(0.11), 53.2°(0.34), 53.9°(0.18), 56.8°(0.13), 58.4°(0.17), 66.0°(0.11), 66.9°(0.15).
Generate atomic structure description with lattice lengt... | JVASP-42726 | 5.64 5.71 7.19
74 74 73
Mn 0.293 0.332 0.161
Mn 0.686 0.640 0.330
Mn 0.350 0.354 0.686
Mn 0.678 0.663 0.834
Mn 0.003 0.024 0.494
Mn 0.987 -0.001 1.000
O 0.968 0.349 0.327
O 0.591 0.559 0.627
O 0.776 0.759 0.039
O 0.209 0.234 0.966
F 0.306 0.706 0.989
F 0.387 0.943 0.337
F 0.042 0.669 0.662
F 0.098 0.133 0.695
F 0.410 0... |
Below is a description of a material. | The chemical formula is: CeMgPt.
The XRD pattern shows main peaks at: 23.8°(0.54), 25.8°(0.31), 27.5°(0.13), 32.4°(0.59), 35.3°(1.0), 36.7°(0.12), 41.8°(0.39), 43.0°(0.38), 44.3°(0.22), 48.6°(0.17), 50.9°(0.19), 55.8°(0.16), 62.5°(0.22), 66.0°(0.11), 66.9°(0.26), 67.9°(0.13), 75.7°(0.11), 77.1°(0.11), 83.0°(0.12).
Gene... | JVASP-87915 | 7.49 7.49 4.09
90 90 120
Ce 0.585 0.585 0.000
Ce 0.415 0.000 0.000
Ce 0.000 0.415 0.000
Mg 1.000 0.759 0.500
Mg 0.241 0.241 0.500
Mg 0.759 1.000 0.500
Pt 0.333 0.667 0.500
Pt 0.000 0.000 0.000
Pt 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: SrHfMg6.
The XRD pattern shows main peaks at: 15.4°(0.54), 17.1°(0.06), 23.1°(0.83), 26.9°(0.37), 31.1°(0.29), 32.0°(0.05), 34.7°(0.26), 35.7°(1.0), 38.2°(0.11), 44.4°(0.21), 45.3°(0.31), 47.3°(0.2), 55.4°(0.19), 60.1°(0.06), 60.8°(0.13), 62.9°(0.19), 67.0°(0.22), 67.7°(0.15), 88.6°(0.05).
Gene... | JVASP-92203 | 6.64 6.64 5.17
90 90 119
Sr 0.083 0.417 0.250
Hf 0.417 0.083 0.750
Mg 0.097 0.924 0.250
Mg 0.576 0.403 0.250
Mg 0.576 0.924 0.250
Mg 0.435 0.593 0.750
Mg 0.907 0.065 0.750
Mg 0.907 0.593 0.750 |
Below is a description of a material. | The chemical formula is: Na2O.
The XRD pattern shows main peaks at: 38.6°(1.0), 42.3°(0.86), 45.2°(0.47), 50.6°(0.27), 51.7°(0.23).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-43637 | 3.61 6.13 6.13
120 89 90
Na 0.933 0.747 0.082
Na 0.433 0.593 0.668
Na 0.433 0.333 0.928
Na 0.933 0.333 0.254
Na 0.433 0.073 0.408
Na 0.933 0.919 0.668
O 0.433 0.666 0.335
O 0.933 0.333 0.668
O 0.433 -0.000 0.001 |
Below is a description of a material. | The chemical formula is: RbMg7.
The XRD pattern shows main peaks at: 14.6°(0.16), 16.7°(0.05), 22.3°(0.24), 25.4°(0.07), 29.4°(0.25), 30.5°(0.07), 34.0°(1.0), 39.2°(0.08), 45.4°(0.15), 52.1°(0.16), 52.7°(0.06), 60.7°(0.16), 63.6°(0.27), 84.0°(0.06).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-91894 | 7.02 7.02 5.29
90 90 120
Rb 0.167 0.333 0.250
Mg 0.175 0.837 0.250
Mg 0.663 0.325 0.250
Mg 0.663 0.837 0.250
Mg 0.352 0.148 0.750
Mg 0.352 0.704 0.750
Mg 0.796 0.148 0.750
Mg 0.833 0.667 0.750 |
Below is a description of a material. | The chemical formula is: Sr3Fe2O7.
The XRD pattern shows main peaks at: 8.8°(0.06), 32.3°(1.0), 33.1°(0.73), 43.0°(0.25), 45.2°(0.15), 47.5°(0.45), 57.2°(0.12), 58.7°(0.36), 67.7°(0.09), 69.5°(0.13), 79.1°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-97343 | 3.83 3.83 10.38
100 100 90
Sr 0.683 0.683 0.366
Sr 0.317 0.317 0.634
Sr 0.500 0.500 0.000
Fe 0.904 0.904 0.808
Fe 0.096 0.096 0.192
O 0.000 0.000 0.000
O 0.808 0.808 0.616
O 0.192 0.192 0.384
O 0.905 0.405 0.810
O 0.405 0.905 0.810
O 0.595 0.095 0.190
O 0.095 0.595 0.190 |
Below is a description of a material. | The chemical formula is: Ho4CdRh.
The XRD pattern shows main peaks at: 29.0°(0.25), 32.6°(0.47), 34.7°(1.0), 37.9°(0.29), 58.3°(0.32), 59.6°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-98818 | 9.50 9.50 9.50
60 60 60
Ho 0.436 0.064 0.436
Ho 0.811 0.189 0.811
Ho 0.436 0.436 0.064
Ho 0.436 0.064 0.064
Ho 0.064 0.436 0.436
Ho 0.189 0.189 0.811
Ho 0.189 0.811 0.811
Ho 0.650 0.050 0.650
Ho 0.064 0.064 0.436
Ho 0.650 0.650 0.050
Ho 0.650 0.650 0.650
Ho 0.811 0.189 0.189
Ho 0.050 0.650 0.650
Ho 0.189 0.811 0.189
Ho... |
Below is a description of a material. | The chemical formula is: UO2.
The XRD pattern shows main peaks at: 28.5°(1.0), 33.0°(0.34), 47.4°(0.4), 56.3°(0.31), 59.0°(0.05), 76.6°(0.1), 79.0°(0.07), 88.3°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-1222 | 3.83 3.83 19.17
60 59 59
U 0.683 0.783 0.150
U 0.683 0.783 0.350
U 0.683 0.783 0.550
U 0.683 0.783 0.750
U 0.683 0.783 0.950
O 0.933 0.033 0.000
O 0.433 0.533 0.100
O 0.933 0.033 0.400
O 0.933 0.033 0.200
O 0.433 0.533 0.300
O 0.433 0.533 0.500
O 0.933 0.033 0.800
O 0.933 0.033 0.600
O 0.433 0.533 0.700
O 0.433 0.533 0... |
Below is a description of a material. | The chemical formula is: Ba4MoSe.
The XRD pattern shows main peaks at: 15.6°(0.2), 25.6°(0.16), 30.1°(1.0), 31.5°(0.54), 36.5°(0.12), 39.9°(0.06), 45.1°(0.07), 48.0°(0.35), 52.6°(0.34), 61.8°(0.13), 62.6°(0.22), 74.0°(0.21), 77.6°(0.05), 85.4°(0.07).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-64391 | 6.96 6.96 6.96
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
Mo 0.250 0.250 0.250
Se 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: K2Ca3Si3O10.
The XRD pattern shows main peaks at: 25.2°(0.15), 27.8°(0.14), 28.8°(0.18), 30.7°(1.0), 31.6°(0.43), 31.9°(0.39), 32.5°(0.66), 33.4°(0.56), 34.6°(0.37), 36.9°(0.1), 38.1°(0.12), 40.6°(0.17), 40.9°(0.32), 42.6°(0.15), 46.5°(0.11), 48.4°(0.17), 49.4°(0.23), 56.8°(0.17), 65.7°(0.12), ... | JVASP-98452 | 5.69 7.40 11.84
86 80 88
K 0.721 0.961 0.627
K 0.279 0.039 0.373
K 0.172 0.951 0.858
K 0.828 0.049 0.142
Ca 0.212 0.245 0.628
Ca 0.788 0.755 0.372
Ca 0.183 0.479 0.862
Ca 0.817 0.521 0.138
Ca 0.736 0.499 0.652
Ca 0.264 0.501 0.348
Si 0.644 0.747 0.909
Si 0.356 0.253 0.091
Si 0.335 0.805 0.147
Si 0.665 0.195 0.853
Si 0.... |
Below is a description of a material. | The chemical formula is: LiFe2F5.
The XRD pattern shows main peaks at: 18.2°(1.0), 18.8°(0.23), 25.6°(0.6), 29.5°(0.41), 30.1°(0.3), 31.5°(0.33), 33.4°(0.16), 34.4°(0.14), 36.6°(0.12), 38.3°(0.11), 39.6°(0.12), 40.2°(0.2), 43.2°(0.15), 48.8°(0.26), 49.7°(0.14), 51.1°(0.11), 51.7°(0.13), 53.4°(0.25), 54.3°(0.14), 60.9°(... | JVASP-44082 | 5.23 5.78 7.51
65 107 113
Li 0.388 0.576 0.948
Li 0.516 0.074 0.362
Fe 0.846 -0.005 0.105
Fe 0.797 0.510 0.632
Fe 0.190 0.469 0.392
Fe 0.160 -0.008 0.915
F 0.125 0.734 0.769
F 0.516 0.723 0.527
F -0.031 0.717 0.359
F 0.281 0.217 0.103
F 0.612 0.218 0.877
F 0.376 0.741 0.138
F 0.760 0.745 0.953
F 0.049 0.278 0.669
F 0.4... |
Below is a description of a material. | The chemical formula is: Ba4InSb.
The XRD pattern shows main peaks at: 15.4°(0.07), 25.2°(0.25), 29.6°(1.0), 31.0°(0.47), 35.9°(0.07), 44.4°(0.11), 47.2°(0.35), 51.7°(0.34), 60.8°(0.12), 61.5°(0.19), 70.5°(0.05), 72.6°(0.22), 76.2°(0.05), 83.8°(0.07).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-64806 | 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
In 0.250 0.250 0.250
Sb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Li4CuF7.
The XRD pattern shows main peaks at: 18.6°(1.0), 21.5°(0.71), 30.6°(0.17), 36.0°(0.51), 37.7°(0.12), 43.8°(0.4), 47.9°(0.1), 49.3°(0.25), 57.9°(0.2), 63.6°(0.32), 66.9°(0.15), 68.0°(0.08), 80.4°(0.06), 83.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-50767 | 5.85 5.85 5.85
120 120 90
Li 0.118 0.373 0.746
Li 0.627 0.373 0.746
Li 0.627 0.373 0.254
Li 0.627 0.882 0.254
Cu 0.000 0.000 0.000
F 0.235 0.235 0.471
F 0.235 0.235 0.000
F 0.235 0.765 0.000
F 0.750 0.250 0.500
F 0.765 0.765 0.529
F 0.765 0.235 0.000
F 0.765 0.765 -0.000 |
Below is a description of a material. | The chemical formula is: Li4BeTc.
The XRD pattern shows main peaks at: 23.1°(1.0), 26.8°(0.56), 38.2°(0.52), 45.2°(0.68), 47.3°(0.17), 55.2°(0.06), 60.6°(0.21), 62.4°(0.2), 69.1°(0.18), 74.0°(0.21), 81.8°(0.08), 86.5°(0.15), 88.0°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-64916 | 4.71 4.71 4.71
60 60 60
Li 0.375 0.375 0.375
Li 0.375 0.874 0.375
Li 0.375 0.375 0.874
Li 0.874 0.375 0.375
Be 0.000 0.000 0.000
Tc 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: V6O7F5.
The XRD pattern shows main peaks at: 26.5°(1.0), 27.7°(0.93), 35.6°(0.87), 38.7°(0.09), 40.2°(0.24), 41.1°(0.22), 42.7°(0.11), 52.9°(0.59), 54.3°(0.51), 57.3°(0.17), 62.3°(0.07), 68.1°(0.34).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-43752 | 4.66 9.02 4.65
90 92 90
V 0.996 0.825 0.015
V 0.996 0.175 0.015
V 0.946 0.500 0.999
V 0.498 0.000 0.504
V 0.531 0.680 0.491
V 0.531 0.320 0.491
O 0.300 0.165 0.302
O 0.300 0.835 0.302
O 0.684 0.500 0.684
O 0.709 0.836 0.705
O 0.800 0.666 0.197
O 0.800 0.334 0.197
O 0.709 0.164 0.705
F 0.199 0.664 0.797
F 0.801 0.000 0.... |
Below is a description of a material. | The chemical formula is: Mg5Tl2.
The XRD pattern shows main peaks at: 22.5°(1.0), 24.1°(0.17), 24.9°(0.19), 28.8°(0.14), 35.0°(0.28), 38.0°(0.22), 38.5°(0.24), 41.5°(0.24), 42.5°(0.23), 45.9°(0.12), 47.5°(0.14), 55.8°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-98569 | 6.19 7.37 8.61
115 111 90
Mg 0.414 0.076 0.828
Mg 0.483 0.733 0.465
Mg 0.250 0.500 0.000
Mg 0.086 0.248 0.172
Mg 0.586 0.924 0.172
Mg 0.517 0.267 0.535
Mg 0.017 0.268 0.535
Mg 0.983 0.732 0.465
Mg 0.914 0.752 0.828
Mg 0.750 0.500 -0.000
Tl 0.622 0.354 0.245
Tl 0.878 0.109 0.755
Tl 0.122 0.891 0.245
Tl 0.378 0.646 0.755 |
Below is a description of a material. | The chemical formula is: Ba4InGa.
The XRD pattern shows main peaks at: 15.3°(0.18), 25.0°(0.17), 29.5°(1.0), 30.8°(0.57), 35.7°(0.12), 39.0°(0.05), 44.1°(0.08), 46.9°(0.36), 51.4°(0.37), 60.4°(0.12), 61.1°(0.23), 72.1°(0.23), 75.6°(0.05), 83.2°(0.08).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-64463 | 7.11 7.11 7.11
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
In 0.000 0.000 0.000
Ga 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: EuTaO4.
The XRD pattern shows main peaks at: 18.2°(0.06), 27.9°(1.0), 29.9°(0.84), 32.1°(0.21), 33.2°(0.23), 35.2°(0.19), 46.8°(0.24), 48.4°(0.24), 51.6°(0.12), 54.9°(0.19), 55.9°(0.09), 57.7°(0.23), 58.3°(0.11), 61.0°(0.11), 62.1°(0.08), 75.0°(0.06).
Generate atomic structure description with ... | JVASP-86448 | 5.12 5.43 6.60
111 110 95
Eu 0.381 0.631 0.263
Eu 0.619 0.369 0.737
Ta 0.851 0.101 0.202
Ta 0.149 0.899 0.798
O -0.001 0.791 0.063
O 0.563 0.272 0.063
O 0.001 0.209 0.937
O 0.437 0.728 0.937
O 0.204 0.364 0.418
O 0.714 0.055 0.418
O 0.796 0.636 0.582
O 0.286 0.945 0.582 |
Below is a description of a material. | The chemical formula is: VCu3O4.
The XRD pattern shows main peaks at: 34.1°(1.0), 39.4°(0.16), 40.0°(0.09), 56.9°(0.14), 57.4°(0.26), 68.0°(0.22), 68.9°(0.11), 71.8°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-89270 | 4.58 4.58 5.55
114 114 90
V 0.000 0.000 0.000
Cu 0.250 0.750 0.500
Cu 0.500 0.500 0.000
Cu 0.750 0.250 0.500
O 0.111 0.111 0.772
O 0.339 0.889 0.228
O 0.889 0.339 0.228
O 0.661 0.661 0.772 |
Below is a description of a material. | The chemical formula is: BeP4Rh.
The XRD pattern shows main peaks at: 21.8°(0.36), 25.3°(0.43), 36.0°(0.41), 42.5°(1.0), 44.5°(0.3), 56.9°(0.11), 58.5°(0.14), 64.8°(0.14), 69.2°(0.31), 76.4°(0.19), 80.6°(0.06), 82.0°(0.07), 87.5°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-65032 | 4.99 4.99 4.99
60 60 60
Be 0.000 0.000 0.000
P 0.116 0.628 0.628
P 0.628 0.628 0.116
P 0.628 0.628 0.628
P 0.628 0.116 0.628
Rh 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Tm2Ni17.
The XRD pattern shows main peaks at: 27.5°(0.08), 31.3°(0.38), 38.0°(0.4), 42.5°(0.41), 44.1°(0.63), 44.5°(1.0), 45.6°(0.29), 50.0°(0.19), 60.7°(0.08), 65.3°(0.17), 73.1°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-97585 | 8.21 8.21 7.96
90 90 120
Tm 0.667 0.333 0.250
Tm 0.000 0.000 0.250
Tm 0.333 0.667 0.750
Tm 0.000 0.000 0.750
Ni 0.165 0.835 0.523
Ni 0.165 0.330 0.523
Ni 0.670 0.835 0.523
Ni 0.330 0.165 0.023
Ni 0.835 0.670 0.477
Ni 0.835 0.165 0.023
Ni 0.042 0.673 0.250
Ni 0.165 0.835 0.977
Ni 0.670 0.835 0.977
Ni 0.330 0.165 0.477
N... |
Below is a description of a material. | The chemical formula is: NiRuO3.
The XRD pattern shows main peaks at: 34.1°(1.0), 42.1°(0.12), 49.1°(0.34), 61.1°(0.39), 71.9°(0.21), 82.1°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38648 | 3.71 3.71 3.71
90 90 90
Ni 0.500 0.500 0.500
Ru 0.000 0.000 0.000
O 0.500 0.500 0.000
O 0.000 0.500 0.500
O 0.500 0.000 0.500 |
Below is a description of a material. | The chemical formula is: TiInFe2.
The XRD pattern shows main peaks at: 25.4°(0.16), 42.1°(1.0), 49.9°(0.08), 61.1°(0.17), 77.0°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37028 | 4.29 4.29 4.29
60 60 60
Ti 0.000 0.000 0.000
In 0.500 0.500 0.500
Fe 0.250 0.250 0.250
Fe 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Ce7O12.
The XRD pattern shows main peaks at: 28.0°(1.0), 32.4°(0.36), 46.5°(0.48), 55.1°(0.44), 57.8°(0.08), 67.8°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86377 | 6.77 6.77 6.77
99 99 99
Ce 0.000 0.000 0.000
Ce 0.139 0.601 0.299
Ce 0.299 0.139 0.601
Ce 0.399 0.701 0.861
Ce 0.861 0.399 0.701
Ce 0.701 0.861 0.399
Ce 0.601 0.299 0.139
O 0.566 0.418 0.822
O 0.418 0.822 0.566
O 0.932 0.072 0.678
O 0.582 0.178 0.434
O 0.822 0.566 0.418
O 0.322 0.068 0.928
O 0.928 0.322 0.068
O 0.068 0... |
Below is a description of a material. | The chemical formula is: Be2NbCu.
The XRD pattern shows main peaks at: 26.6°(0.95), 44.2°(1.0), 52.4°(0.42), 64.3°(0.15), 70.9°(0.17), 81.3°(0.29), 87.4°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64879 | 4.10 4.10 4.10
120 120 89
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500
Nb 0.750 0.250 0.500
Cu 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: CrO.
The XRD pattern shows main peaks at: 30.1°(0.08), 34.3°(0.13), 34.8°(1.0), 43.1°(0.1), 56.2°(0.28), 61.7°(0.15), 62.6°(0.11), 73.6°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-107785 | 2.97 4.19 6.70
51 116 134
Cr -0.000 0.000 0.900
Cr 0.000 0.000 0.400
O 0.500 0.750 0.150
O 0.500 0.250 0.650 |
Below is a description of a material. | The chemical formula is: BiP4HO12.
The XRD pattern shows main peaks at: 13.3°(0.97), 14.0°(0.2), 14.8°(0.45), 16.4°(0.38), 19.7°(0.3), 20.3°(0.59), 20.8°(0.65), 21.6°(0.27), 22.3°(0.47), 23.0°(1.0), 24.7°(0.2), 27.2°(0.55), 28.4°(0.44), 29.6°(0.23), 32.1°(0.38), 32.7°(0.52), 33.7°(0.25), 36.4°(0.18), 38.7°(0.21), 39.3°... | JVASP-98366 | 7.09 8.61 8.87
99 112 108
Bi 0.094 0.259 0.259
Bi 0.906 0.741 0.741
P 0.092 0.394 0.664
P 0.908 0.606 0.336
P 0.215 0.199 0.894
P 0.785 0.801 0.106
P 0.428 0.873 0.160
P 0.572 0.127 0.840
P 0.384 0.712 0.418
P 0.616 0.288 0.582
H 0.531 0.151 0.244
H 0.469 0.849 0.756
O 0.877 0.422 0.301
O 0.829 0.263 0.578
O 0.171 0.73... |
Below is a description of a material. | The chemical formula is: TaP4S5Cl5.
The XRD pattern shows main peaks at: 7.3°(0.23), 10.6°(0.33), 13.1°(0.2), 14.7°(0.5), 15.4°(1.0), 17.7°(0.22), 18.5°(0.42), 18.9°(0.65), 19.3°(0.43), 22.9°(0.26), 24.5°(0.18), 25.9°(0.19), 27.9°(0.18), 28.7°(0.3), 29.6°(0.22), 30.3°(0.27), 31.0°(0.4), 33.3°(0.41), 34.8°(0.24), 36.1°(... | JVASP-97634 | 6.46 10.07 12.72
97 103 107
Ta 0.385 0.262 0.149
Ta 0.615 0.738 0.851
P 0.073 0.421 0.691
P 0.957 0.897 0.255
P 0.927 0.579 0.309
P 0.751 0.683 0.412
P 0.043 0.103 0.745
P 0.120 0.816 0.513
P 0.249 0.317 0.588
P 0.880 0.184 0.487
S 0.659 0.816 0.312
S 0.989 0.698 0.188
S 0.214 0.636 0.447
S 0.830 0.370 0.246
S 0.011 0.... |
Below is a description of a material. | The chemical formula is: Ba4ZnFe.
The XRD pattern shows main peaks at: 15.6°(0.39), 25.6°(0.11), 30.1°(1.0), 31.5°(0.68), 36.5°(0.18), 40.0°(0.1), 48.1°(0.35), 52.6°(0.34), 55.2°(0.08), 61.9°(0.12), 62.6°(0.25), 74.0°(0.22), 77.7°(0.05), 85.5°(0.07), 86.2°(0.06).
Generate atomic structure description with lattice lengt... | JVASP-63927 | 6.96 6.96 6.96
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
Zn 0.000 0.000 0.000
Fe 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: LiVSi2O6.
The XRD pattern shows main peaks at: 14.1°(0.49), 20.0°(0.22), 20.6°(0.35), 25.3°(0.34), 27.3°(0.08), 29.8°(1.0), 31.0°(0.63), 36.0°(0.35), 37.2°(0.19), 42.0°(0.18), 42.7°(0.18), 43.5°(0.07), 47.5°(0.19), 56.1°(0.23), 57.0°(0.21), 62.3°(0.07), 64.8°(0.07), 68.6°(0.22), 69.5°(0.11), 76... | JVASP-97999 | 5.31 6.52 6.52
82 75 75
Li 0.750 0.263 0.737
Li 0.250 0.737 0.263
V 0.750 0.910 0.090
V 0.250 0.090 0.910
Si 0.770 0.794 0.610
Si 0.230 0.206 0.390
Si 0.270 0.610 0.794
Si 0.730 0.390 0.206
O 0.063 0.649 0.637
O 0.563 0.637 0.649
O 0.937 0.351 0.363
O 0.172 0.108 0.632
O 0.846 0.208 0.028
O 0.154 0.792 0.972
O 0.328 0.... |
Below is a description of a material. | The chemical formula is: Ba4TiCu.
The XRD pattern shows main peaks at: 15.2°(0.43), 24.9°(0.09), 29.3°(1.0), 30.6°(0.75), 35.5°(0.22), 38.8°(0.13), 46.6°(0.39), 51.0°(0.38), 53.5°(0.1), 59.9°(0.14), 60.7°(0.31), 63.7°(0.06), 65.9°(0.06), 71.6°(0.24), 75.1°(0.06), 82.5°(0.07), 83.2°(0.07).
Generate atomic structure desc... | JVASP-64745 | 7.16 7.16 7.16
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
Cu 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4TiBe.
The XRD pattern shows main peaks at: 15.5°(0.89), 29.9°(1.0), 31.3°(0.88), 36.3°(0.35), 39.7°(0.24), 47.7°(0.36), 52.2°(0.36), 54.8°(0.2), 61.4°(0.12), 62.2°(0.34), 65.2°(0.08), 67.5°(0.11), 73.4°(0.22), 77.0°(0.06), 84.7°(0.06), 85.4°(0.07), 88.2°(0.06).
Generate atomic structure desc... | JVASP-64019 | 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
Ti 0.000 0.000 0.000
Be 0.250 0.250 0.250 |
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