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: Ba4MgNi.
The XRD pattern shows main peaks at: 15.3°(0.59), 25.1°(0.06), 29.5°(1.0), 30.9°(0.68), 35.8°(0.25), 39.1°(0.17), 47.0°(0.35), 51.5°(0.36), 54.0°(0.13), 60.5°(0.12), 61.2°(0.3), 64.3°(0.06), 66.5°(0.07), 72.3°(0.22), 75.8°(0.06), 83.4°(0.06), 84.0°(0.06).
Generate atomic structure desc... | JVASP-64120 | 7.10 7.10 7.10
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
Ni 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4SrNi.
The XRD pattern shows main peaks at: 13.9°(0.27), 22.7°(0.12), 26.7°(1.0), 27.9°(0.56), 32.4°(0.16), 35.4°(0.09), 39.9°(0.06), 42.5°(0.39), 46.5°(0.35), 48.7°(0.07), 54.4°(0.15), 55.1°(0.28), 64.8°(0.23), 67.8°(0.06), 74.3°(0.08).
Generate atomic structure description with lattice leng... | JVASP-64564 | 7.82 7.82 7.82
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
Sr 0.000 0.000 0.000
Ni 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: UCoO4.
The XRD pattern shows main peaks at: 18.9°(0.17), 19.4°(0.55), 25.8°(0.18), 27.2°(0.5), 28.0°(0.33), 32.5°(1.0), 33.9°(0.24), 38.4°(0.13), 39.5°(0.16), 43.9°(0.11), 44.6°(0.16), 51.6°(0.34), 52.5°(0.13), 53.0°(0.1), 56.2°(0.09), 60.6°(0.1).
Generate atomic structure description with latt... | JVASP-89044 | 5.73 5.73 5.73
105 110 112
U 0.945 0.695 0.750
U 0.055 0.305 0.250
Co 0.500 0.500 0.000
Co 0.500 -0.000 0.500
O 0.199 0.736 0.537
O 0.199 0.162 0.963
O 0.801 0.264 0.463
O 0.801 0.838 0.037
O 0.650 0.707 0.443
O 0.264 0.707 0.057
O 0.736 0.293 0.943
O 0.350 0.293 0.557 |
Below is a description of a material. | The chemical formula is: Ba4NiW.
The XRD pattern shows main peaks at: 15.4°(0.12), 17.8°(0.05), 25.2°(0.21), 29.7°(1.0), 31.1°(0.39), 36.0°(0.06), 44.5°(0.1), 47.3°(0.33), 51.8°(0.29), 60.9°(0.13), 61.7°(0.17), 72.8°(0.23), 84.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-64764 | 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
Ni 0.250 0.250 0.250
W 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: AgC2N3.
The XRD pattern shows main peaks at: 10.7°(1.0), 30.1°(0.53), 30.8°(0.72), 31.8°(0.08), 33.3°(0.41), 35.1°(0.18), 53.1°(0.08), 54.3°(0.12), 64.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-85471 | 3.45 3.45 24.78
90 90 120
Ag 0.000 0.278 0.667
Ag 0.278 0.000 0.333
Ag 0.722 0.722 0.000
C 0.463 0.384 0.454
C 0.616 0.080 0.787
C 0.537 0.920 0.879
C 0.920 0.537 0.121
C 0.080 0.616 0.213
C 0.384 0.463 0.546
N 0.599 0.842 0.924
N 0.243 0.401 0.590
N 0.421 1.000 0.833
N 0.401 0.243 0.410
N 1.000 0.421 0.167
N 0.579 0.5... |
Below is a description of a material. | The chemical formula is: Be2ReSi.
The XRD pattern shows main peaks at: 18.5°(0.99), 28.7°(0.59), 34.4°(1.0), 37.6°(0.15), 41.0°(0.44), 45.4°(0.46), 48.0°(0.6), 56.9°(0.18), 57.8°(0.06), 59.4°(0.15), 62.8°(0.16), 65.8°(0.15), 67.3°(0.11), 70.5°(0.25), 72.5°(0.09), 73.3°(0.11), 79.8°(0.26), 87.6°(0.07), 89.0°(0.05).
Gene... | JVASP-65038 | 3.11 3.11 4.78
90 90 90
Be 0.000 0.000 0.009
Be 0.500 0.500 0.239
Re 0.000 0.000 0.500
Si 0.500 0.500 0.751 |
Below is a description of a material. | The chemical formula is: CoH2SO5.
The XRD pattern shows main peaks at: 18.6°(0.74), 23.2°(0.12), 26.5°(1.0), 26.8°(0.5), 29.4°(0.47), 35.0°(0.19), 35.7°(0.54), 38.2°(0.19), 41.5°(0.22), 42.8°(0.11), 44.4°(0.12), 46.3°(0.17), 48.6°(0.07), 51.1°(0.11), 55.1°(0.19), 56.5°(0.14), 58.0°(0.12), 60.2°(0.1), 62.2°(0.12), 74.0°... | JVASP-85671 | 5.16 5.16 7.52
71 108 83
Co 0.500 0.500 0.500
Co 0.500 0.500 0.000
H 0.421 0.153 0.797
H 0.153 0.421 0.703
H 0.579 0.847 0.203
H 0.847 0.579 0.297
S 0.842 0.842 0.750
S 0.158 0.158 0.250
O 0.377 0.166 0.157
O 0.166 0.377 0.343
O 0.623 0.834 0.843
O 0.834 0.623 0.657
O 0.122 0.780 0.906
O 0.878 0.220 0.094
O 0.780 0.122... |
Below is a description of a material. | The chemical formula is: Mn3FeP4.
The XRD pattern shows main peaks at: 23.0°(0.07), 30.8°(0.15), 32.1°(0.69), 34.6°(0.2), 35.4°(0.18), 36.6°(0.38), 45.2°(0.07), 45.8°(0.56), 47.0°(0.46), 47.9°(1.0), 50.3°(0.25), 55.5°(0.41), 58.1°(0.27), 73.0°(0.06), 74.0°(0.12), 77.8°(0.18), 80.3°(0.11), 82.0°(0.13), 84.5°(0.08), 85.6... | JVASP-107750 | 3.18 5.18 5.81
90 90 90
Mn 0.500 0.005 0.195
Mn 0.000 0.498 0.702
Mn 0.000 0.998 0.800
Fe 0.500 0.504 0.304
P 0.500 0.691 0.931
P 0.500 0.190 0.568
P 0.000 0.309 0.076
P 0.000 0.805 0.424 |
Below is a description of a material. | The chemical formula is: BeMo4Pd.
The XRD pattern shows main peaks at: 21.1°(0.41), 24.5°(0.13), 34.9°(0.12), 41.1°(1.0), 43.0°(0.55), 50.1°(0.13), 55.0°(0.1), 66.8°(0.31), 73.6°(0.28), 77.6°(0.07), 88.0°(0.11), 89.3°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65118 | 5.15 5.15 5.15
60 60 60
Be 0.000 0.000 0.000
Mo 0.123 0.626 0.626
Mo 0.626 0.626 0.626
Mo 0.626 0.123 0.626
Mo 0.626 0.626 0.123
Pd 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: BeGe4Ir.
The XRD pattern shows main peaks at: 20.4°(0.34), 23.6°(0.34), 33.6°(0.32), 39.6°(1.0), 41.5°(0.39), 52.9°(0.07), 54.4°(0.15), 60.1°(0.12), 64.2°(0.34), 70.7°(0.23), 74.4°(0.06), 75.7°(0.07), 80.6°(0.05), 84.2°(0.13), 85.4°(0.15).
Generate atomic structure description with lattice leng... | JVASP-64964 | 5.33 5.33 5.33
60 60 60
Be 0.000 0.000 0.000
Ge 0.376 0.376 0.376
Ge 0.376 0.873 0.376
Ge 0.376 0.376 0.873
Ge 0.873 0.376 0.376
Ir 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: BaCaBi.
The XRD pattern shows main peaks at: 19.0°(0.65), 21.9°(0.11), 31.2°(1.0), 36.8°(0.4), 44.7°(0.18), 49.0°(0.18), 55.6°(0.37), 59.3°(0.13), 65.1°(0.12), 68.5°(0.14), 74.0°(0.17), 77.2°(0.05), 85.6°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-64351 | 5.73 5.73 5.73
60 60 60
Ba 0.750 0.750 0.750
Ca 0.500 0.500 0.500
Bi 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: YBeCu4.
The XRD pattern shows main peaks at: 21.9°(0.35), 25.3°(0.16), 36.2°(0.15), 42.7°(1.0), 44.7°(0.52), 52.1°(0.09), 57.1°(0.08), 58.8°(0.05), 65.0°(0.06), 69.5°(0.3), 76.7°(0.24).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65085 | 4.97 4.97 4.97
60 60 60
Y 0.250 0.250 0.250
Be 0.000 0.000 0.000
Cu 0.121 0.626 0.626
Cu 0.626 0.626 0.626
Cu 0.626 0.121 0.626
Cu 0.626 0.626 0.121 |
Below is a description of a material. | The chemical formula is: PuNi3.
The XRD pattern shows main peaks at: 10.8°(0.07), 21.8°(0.33), 33.5°(0.49), 36.5°(0.21), 37.6°(0.46), 43.9°(1.0), 44.4°(0.12), 57.1°(0.08), 65.3°(0.14), 67.1°(0.1), 67.8°(0.08), 72.2°(0.19), 80.2°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-85567 | 8.62 8.62 8.62
32 32 32
Pu 0.148 0.148 0.148
Pu 0.000 0.000 0.000
Pu 0.852 0.852 0.852
Ni 0.418 0.418 0.916
Ni 0.916 0.418 0.418
Ni 0.667 0.667 0.667
Ni 0.582 0.582 0.084
Ni 0.418 0.916 0.418
Ni 0.500 0.500 0.500
Ni 0.084 0.582 0.582
Ni 0.333 0.333 0.333
Ni 0.582 0.084 0.582 |
Below is a description of a material. | The chemical formula is: Ba4MgGa.
The XRD pattern shows main peaks at: 15.0°(0.52), 24.7°(0.06), 29.0°(1.0), 30.3°(0.72), 35.2°(0.22), 38.4°(0.15), 46.2°(0.36), 50.6°(0.35), 53.1°(0.12), 59.4°(0.12), 60.1°(0.31), 63.1°(0.06), 65.3°(0.06), 70.9°(0.23), 74.3°(0.06), 81.7°(0.07), 82.3°(0.06).
Generate atomic structure des... | JVASP-64402 | 7.22 7.22 7.22
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
Ga 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: GaBr2.
The XRD pattern shows main peaks at: 14.7°(0.15), 17.7°(0.18), 23.2°(0.68), 25.3°(0.53), 26.8°(0.47), 28.0°(0.27), 28.4°(0.35), 29.3°(0.27), 29.7°(0.31), 31.0°(1.0), 34.5°(0.38), 37.1°(0.53), 38.0°(0.3), 40.5°(0.24), 45.5°(0.34), 47.1°(0.24), 51.8°(0.3), 52.6°(0.25), 53.4°(0.22), 55.2°(0... | JVASP-5509 | 7.54 9.91 10.01
90 90 90
Ga 0.750 0.000 0.679
Ga 0.750 0.500 0.821
Ga 0.250 0.000 0.321
Ga 0.250 0.500 0.179
Ga 0.157 0.250 0.750
Ga 0.343 0.750 0.750
Ga 0.843 0.750 0.250
Ga 0.657 0.250 0.250
Br 0.498 0.545 0.317
Br 0.498 0.955 0.183
Br -0.002 0.955 0.817
Br -0.002 0.545 0.683
Br 0.502 0.455 0.683
Br 0.502 0.045 0.817... |
Below is a description of a material. | The chemical formula is: Li3VO3F2.
The XRD pattern shows main peaks at: 18.6°(0.21), 20.0°(0.41), 21.1°(0.43), 22.5°(1.0), 28.1°(0.15), 30.5°(0.48), 31.7°(0.29), 32.3°(0.08), 33.7°(0.09), 34.7°(0.09), 44.0°(0.36), 45.8°(0.08), 53.4°(0.13), 54.1°(0.08), 54.8°(0.07), 55.2°(0.09), 55.7°(0.27), 73.3°(0.09), 73.8°(0.09).
Ge... | JVASP-42812 | 5.30 5.30 7.96
83 96 115
Li 0.247 0.428 0.565
Li 0.427 0.205 0.929
Li 0.572 0.753 0.065
Li 0.795 0.573 0.429
Li 0.622 0.029 0.370
Li 0.971 0.378 0.870
V 0.171 0.175 0.246
V 0.825 0.829 0.746
O 0.861 0.877 0.254
O 0.742 0.580 0.913
O 0.420 0.258 0.413
O 0.123 0.139 0.754
O 0.224 0.405 0.071
O 0.595 0.776 0.571
F 0.642 0... |
Below is a description of a material. | The chemical formula is: LiMn2P2O8.
The XRD pattern shows main peaks at: 17.7°(1.0), 19.1°(0.13), 24.5°(0.79), 29.6°(0.06), 32.6°(0.39), 34.1°(0.25), 34.6°(0.31), 37.0°(0.2), 38.6°(0.14), 39.2°(0.16), 39.9°(0.29), 42.1°(0.09), 47.1°(0.14), 48.1°(0.07), 52.9°(0.19), 55.0°(0.13), 55.4°(0.13), 57.9°(0.1), 62.4°(0.09), 65.... | JVASP-42633 | 5.27 5.96 10.71
90 119 90
Li 0.069 0.370 0.445
Li 0.069 0.630 0.945
Mn 0.440 0.880 0.667
Mn 0.532 0.357 0.856
Mn 0.440 0.120 0.167
Mn 0.532 0.643 0.356
P 0.900 0.604 0.632
P 0.100 0.111 0.864
P 0.100 0.889 0.364
P 0.900 0.396 0.132
O 0.764 0.880 0.269
O 0.798 0.818 0.536
O 0.773 0.420 0.510
O 0.214 0.920 0.974
O 0.224 ... |
Below is a description of a material. | The chemical formula is: Pr2Fe17.
The XRD pattern shows main peaks at: 30.5°(0.38), 31.6°(0.1), 37.3°(0.33), 38.4°(0.24), 43.5°(1.0), 44.1°(0.32), 48.9°(0.2), 79.4°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-87115 | 6.34 6.34 6.34
82 82 82
Pr 0.345 0.345 0.345
Pr 0.655 0.655 0.655
Fe 0.849 0.334 0.334
Fe 0.151 0.666 0.666
Fe 0.666 0.666 0.151
Fe 0.666 0.151 0.666
Fe 0.285 1.000 0.715
Fe 0.000 0.715 0.285
Fe 0.715 0.285 0.000
Fe 0.334 0.334 0.849
Fe 0.285 0.715 1.000
Fe -0.000 0.500 0.000
Fe 0.500 -0.000 0.000
Fe 0.000 0.000 0.500
... |
Below is a description of a material. | The chemical formula is: Ba4CaCo.
The XRD pattern shows main peaks at: 15.0°(0.53), 24.6°(0.08), 29.0°(1.0), 30.3°(0.76), 35.1°(0.25), 38.4°(0.15), 46.1°(0.37), 50.5°(0.39), 53.0°(0.12), 59.3°(0.12), 60.0°(0.32), 63.0°(0.06), 65.2°(0.06), 70.8°(0.23), 74.2°(0.06), 81.5°(0.07), 82.2°(0.07).
Generate atomic structure des... | JVASP-64157 | 7.23 7.23 7.23
60 60 60
Ba 0.119 0.627 0.627
Ba 0.627 0.627 0.627
Ba 0.627 0.119 0.627
Ba 0.627 0.627 0.119
Ca 0.250 0.250 0.250
Co 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: FeOF.
The XRD pattern shows main peaks at: 22.9°(0.07), 23.5°(0.06), 27.0°(0.92), 27.7°(0.93), 32.8°(0.07), 36.3°(1.0), 41.1°(0.16), 41.6°(0.19), 50.9°(0.07), 51.8°(0.07), 52.3°(0.08), 53.9°(0.21), 54.7°(0.18), 57.9°(0.07), 63.3°(0.17), 69.4°(0.08), 70.4°(0.11).
Generate atomic structure descri... | JVASP-47972 | 4.62 2.94 13.77
90 91 90
Fe 0.091 0.000 0.169
Fe 0.909 0.000 0.831
Fe 0.000 0.000 0.500
Fe 0.500 0.500 0.000
Fe 0.457 0.500 0.664
Fe 0.543 0.500 0.336
O 0.237 0.500 0.099
O 0.364 0.000 0.273
O 0.279 0.000 0.601
O 0.636 0.000 0.727
O 0.721 0.000 0.399
O 0.763 0.500 0.901
F 0.843 0.500 0.240
F 0.765 0.500 0.570
F 0.731 0... |
Below is a description of a material. | The chemical formula is: Ba4SeCl.
The XRD pattern shows main peaks at: 15.6°(0.44), 25.6°(0.09), 30.1°(1.0), 31.5°(0.64), 36.5°(0.21), 39.9°(0.13), 48.0°(0.35), 52.6°(0.32), 55.2°(0.1), 61.8°(0.11), 62.5°(0.25), 68.0°(0.05), 73.9°(0.22), 77.5°(0.05), 85.3°(0.06), 86.0°(0.05).
Generate atomic structure description with ... | JVASP-64295 | 6.97 6.97 6.97
60 60 60
Ba 0.123 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.123 0.626
Ba 0.626 0.626 0.123
Se 0.000 0.000 0.000
Cl 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: BaLi4.
The XRD pattern shows main peaks at: 9.5°(0.6), 13.9°(0.3), 19.1°(1.0), 20.3°(0.41), 22.5°(0.22), 27.4°(0.48), 28.0°(0.95), 30.7°(0.42), 33.5°(0.21), 39.5°(0.14), 41.2°(0.07), 42.6°(0.18), 43.8°(0.35), 45.8°(0.24), 50.3°(0.18).
Generate atomic structure description with lattice lengths, ... | JVASP-98010 | 10.71 10.71 8.76
90 90 120
Ba 0.471 0.943 0.250
Ba 0.943 0.471 0.750
Ba 0.057 0.529 0.250
Ba 0.471 0.529 0.250
Ba 0.529 0.057 0.750
Ba 0.529 0.471 0.750
Li 0.836 0.672 0.433
Li 0.164 0.836 0.567
Li 0.672 0.836 0.567
Li 0.328 0.164 0.067
Li 0.836 0.164 0.067
Li 0.164 0.328 0.567
Li 0.900 0.800 0.750
Li 0.100 0.900 0.250... |
Below is a description of a material. | The chemical formula is: Li3CuF6.
The XRD pattern shows main peaks at: 21.0°(1.0), 21.3°(0.66), 23.6°(0.43), 24.9°(0.68), 34.5°(0.23), 37.0°(0.13), 40.2°(0.47), 41.3°(0.31), 41.9°(0.34), 44.1°(0.12), 46.5°(0.12), 48.3°(0.11), 51.0°(0.21), 54.2°(0.14), 55.1°(0.2), 56.9°(0.19), 61.0°(0.12), 62.5°(0.16), 63.5°(0.15), 63.8... | JVASP-50769 | 5.00 5.13 7.54
90 90 90
Li 0.753 0.054 0.485
Li 0.750 0.512 0.250
Li 0.747 0.970 0.015
Li 0.253 0.470 0.985
Li 0.250 0.012 0.750
Li 0.247 0.554 0.515
Cu 0.750 0.512 0.750
Cu 0.250 0.012 0.250
F 0.114 0.100 0.016
F 0.386 0.924 0.484
F 0.417 0.699 0.164
F 0.426 0.690 0.808
F 0.574 0.190 0.192
F 0.917 0.825 0.664
F 0.614 ... |
Below is a description of a material. | The chemical formula is: Li2Fe5O5F7.
The XRD pattern shows main peaks at: 15.3°(0.72), 15.6°(0.37), 19.6°(0.31), 20.0°(0.21), 24.3°(0.24), 25.4°(0.66), 30.8°(0.18), 31.8°(1.0), 32.5°(0.91), 32.8°(0.78), 37.2°(0.18), 37.5°(0.32), 38.1°(0.14), 40.7°(0.13), 44.8°(0.17), 52.8°(0.23), 53.8°(0.7), 54.5°(0.17), 54.9°(0.29), 6... | JVASP-42547 | 5.78 5.99 5.87
99 99 98
Li 0.863 0.675 0.404
Li 0.319 0.601 0.123
Fe 0.653 0.396 0.841
Fe 0.147 0.352 0.593
Fe 0.629 0.153 0.343
Fe 0.989 0.008 0.026
Fe 0.407 0.888 0.704
O 0.841 0.417 0.606
O 0.394 0.590 0.780
O 0.962 0.115 0.342
O 0.400 0.183 0.574
O 0.682 0.072 0.913
F 0.133 0.279 0.904
F 0.160 0.537 0.361
F 0.567 0... |
Below is a description of a material. | The chemical formula is: LuAg4.
The XRD pattern shows main peaks at: 36.9°(1.0), 42.6°(0.3), 43.6°(0.15), 61.7°(0.1), 62.5°(0.2), 74.2°(0.24), 75.6°(0.12), 78.6°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86786 | 4.15 5.18 5.18
80 66 66
Lu 0.000 0.000 0.000
Ag 0.598 0.600 0.205
Ag 0.803 0.795 0.600
Ag 0.197 0.205 0.400
Ag 0.402 0.400 0.795 |
Below is a description of a material. | The chemical formula is: TlZn2Sb2.
The XRD pattern shows main peaks at: 14.7°(0.08), 26.2°(0.47), 28.2°(0.76), 29.6°(0.23), 31.9°(0.52), 33.2°(1.0), 43.6°(0.48), 47.6°(0.2), 49.2°(0.34), 51.6°(0.31), 61.4°(0.11), 65.6°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-98373 | 7.09 7.09 7.09
105 105 116
Tl 0.770 0.770 0.000
Tl 0.270 0.270 0.000
Zn 0.771 0.987 0.500
Zn 0.987 0.487 0.216
Zn 0.487 0.271 0.500
Zn 0.271 0.771 0.784
Sb 0.834 0.642 0.500
Sb 0.334 0.834 0.192
Sb 0.642 0.142 0.808
Sb 0.142 0.334 0.500 |
Below is a description of a material. | The chemical formula is: KBaCr.
The XRD pattern shows main peaks at: 18.4°(0.74), 30.3°(1.0), 35.7°(0.44), 43.4°(0.18), 47.5°(0.19), 53.8°(0.34), 57.4°(0.15), 63.0°(0.1), 66.3°(0.14), 71.5°(0.14), 74.6°(0.05), 82.6°(0.08), 87.5°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-64830 | 5.90 5.90 5.90
60 60 60
K 0.500 0.500 0.500
Ba 0.750 0.750 0.750
Cr 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: KMg6Nb.
The XRD pattern shows main peaks at: 13.5°(0.29), 19.1°(0.21), 19.6°(0.09), 27.1°(0.1), 27.5°(0.15), 33.7°(1.0), 36.4°(0.11), 38.7°(0.33), 39.8°(0.15), 43.7°(0.05), 46.0°(0.06), 48.1°(0.08), 55.9°(0.09), 56.8°(0.18), 66.9°(0.09), 68.4°(0.11), 70.8°(0.09).
Generate atomic structure descr... | JVASP-90450 | 6.58 9.31 4.52
90 90 135
K 0.250 0.375 0.250
Mg 0.750 0.375 0.250
Mg 0.750 0.875 0.250
Mg 0.250 0.094 0.750
Mg 0.250 0.656 0.750
Mg 0.689 0.094 0.750
Mg 0.811 0.656 0.750
Nb 0.250 0.875 0.250 |
Below is a description of a material. | The chemical formula is: Cs2PdI6.
The XRD pattern shows main peaks at: 13.6°(0.14), 27.3°(1.0), 31.7°(0.72), 45.4°(0.55), 53.8°(0.43), 56.4°(0.19), 66.1°(0.09), 75.2°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-22650 | 8.00 8.00 8.00
60 60 60
Cs 0.250 0.250 0.250
Cs 0.750 0.750 0.750
Pd 0.000 0.000 0.000
I 0.758 0.758 0.242
I 0.242 0.758 0.758
I 0.242 0.758 0.242
I 0.758 0.242 0.242
I 0.758 0.242 0.758
I 0.242 0.242 0.758 |
Below is a description of a material. | The chemical formula is: Ba4TiZn.
The XRD pattern shows main peaks at: 15.3°(0.4), 25.2°(0.08), 29.6°(1.0), 30.9°(0.63), 35.9°(0.2), 39.2°(0.12), 47.2°(0.34), 51.6°(0.32), 54.2°(0.1), 60.7°(0.11), 61.4°(0.27), 66.7°(0.05), 72.5°(0.22), 83.6°(0.06), 84.3°(0.06).
Generate atomic structure description with lattice lengths... | JVASP-64703 | 7.08 7.08 7.08
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 0.250 0.250 0.250
Zn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Y3RuI3.
The XRD pattern shows main peaks at: 7.3°(0.14), 10.1°(0.12), 24.2°(0.07), 25.8°(0.12), 29.5°(1.0), 30.8°(0.11), 32.3°(0.06), 38.2°(0.07), 41.0°(0.26), 41.5°(0.11), 43.0°(0.18), 43.5°(0.11), 53.0°(0.13), 61.2°(0.07), 70.5°(0.06).
Generate atomic structure description with lattice length... | JVASP-88569 | 4.21 8.75 12.12
94 90 90
Y 0.750 0.869 0.126
Y 0.250 0.131 0.874
Y 0.750 0.896 0.678
Y 0.250 0.104 0.322
Y 0.250 0.732 0.893
Y 0.750 0.268 0.107
Ru 0.750 0.940 0.904
Ru 0.250 0.060 0.096
I 0.250 0.637 0.630
I 0.750 0.363 0.370
I 0.750 0.854 0.393
I 0.250 0.146 0.607
I 0.250 0.576 0.136
I 0.750 0.424 0.864 |
Below is a description of a material. | The chemical formula is: Ba4NbSe.
The XRD pattern shows main peaks at: 15.5°(0.19), 25.5°(0.16), 30.0°(1.0), 31.4°(0.54), 36.4°(0.12), 39.8°(0.06), 45.0°(0.06), 47.9°(0.33), 52.4°(0.34), 61.6°(0.12), 62.4°(0.22), 73.7°(0.22), 77.3°(0.05), 85.1°(0.07).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-64076 | 6.98 6.98 6.98
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
Se 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4ScRh.
The XRD pattern shows main peaks at: 15.7°(0.3), 25.8°(0.11), 30.3°(1.0), 31.7°(0.58), 36.7°(0.14), 40.2°(0.08), 45.4°(0.05), 48.3°(0.33), 52.9°(0.31), 55.6°(0.07), 62.2°(0.12), 63.0°(0.24), 74.5°(0.22), 86.1°(0.06).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-64123 | 6.92 6.92 6.92
60 60 60
Ba 0.128 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.128 0.624
Ba 0.624 0.624 0.128
Sc 0.000 0.000 0.000
Rh 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: LiMnF4.
The XRD pattern shows main peaks at: 17.9°(0.93), 24.8°(1.0), 30.8°(0.96), 36.0°(0.08), 38.0°(0.09), 41.3°(0.67), 43.5°(0.11), 44.4°(0.26), 48.4°(0.09), 51.0°(0.1), 51.6°(0.16), 54.5°(0.64), 55.0°(0.13), 64.1°(0.11), 64.7°(0.17), 66.1°(0.13), 72.7°(0.05), 74.9°(0.09), 89.6°(0.07).
Gener... | JVASP-42314 | 4.58 5.76 9.93
90 90 90
Li 0.000 0.825 0.250
Li 0.000 0.175 0.750
Li 0.500 0.325 0.250
Li 0.500 0.675 0.750
Mn 0.000 0.500 0.000
Mn 0.000 0.500 0.500
Mn 0.500 0.000 0.000
Mn 0.500 0.000 0.500
F 0.781 0.529 0.155
F 0.781 0.471 0.655
F 0.719 0.971 0.655
F 0.719 0.029 0.155
F 0.745 0.715 0.916
F 0.745 0.285 0.416
F 0.255 ... |
Below is a description of a material. | The chemical formula is: Ba4YTa.
The XRD pattern shows main peaks at: 15.4°(0.08), 25.3°(0.27), 29.7°(1.0), 31.1°(0.42), 44.5°(0.11), 47.4°(0.38), 51.9°(0.33), 58.6°(0.05), 61.0°(0.13), 61.7°(0.16), 70.7°(0.06), 72.9°(0.24), 84.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-63949 | 7.05 7.05 7.05
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
Y 0.000 0.000 0.000
Ta 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4BeZn.
The XRD pattern shows main peaks at: 15.3°(0.68), 29.5°(1.0), 30.8°(0.8), 35.7°(0.27), 39.1°(0.2), 47.0°(0.36), 51.4°(0.35), 54.0°(0.16), 60.4°(0.13), 61.2°(0.33), 64.2°(0.07), 66.4°(0.08), 72.2°(0.23), 75.7°(0.06), 83.3°(0.07), 83.9°(0.07).
Generate atomic structure description with l... | JVASP-64216 | 7.11 7.11 7.11
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
Zn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Mg3V6Fe4O24.
The XRD pattern shows main peaks at: 12.4°(0.81), 14.8°(0.25), 15.9°(0.1), 18.6°(0.14), 19.2°(0.18), 19.6°(0.14), 24.9°(0.09), 25.5°(0.14), 28.0°(0.65), 28.3°(0.44), 28.7°(0.75), 29.3°(0.56), 30.4°(1.0), 31.5°(0.13), 33.3°(0.14), 34.2°(0.11), 35.7°(0.16), 42.9°(0.23), 44.9°(0.1), 5... | JVASP-97595 | 6.55 7.91 9.66
106 104 103
Mg -0.000 0.500 0.500
Mg 0.277 0.292 0.797
Mg 0.723 0.708 0.203
V 0.784 0.344 0.735
V 0.601 0.254 0.130
V 0.118 0.105 0.338
V 0.399 0.746 0.870
V 0.882 0.895 0.662
V 0.216 0.656 0.265
Fe 0.956 0.804 0.988
Fe 0.377 0.962 0.601
Fe 0.623 0.038 0.399
Fe 0.044 0.196 0.012
O 0.874 0.984 0.356
O 0.7... |
Below is a description of a material. | The chemical formula is: Ba4TlIn.
The XRD pattern shows main peaks at: 24.8°(0.29), 29.2°(1.0), 30.5°(0.32), 43.7°(0.13), 46.5°(0.34), 51.0°(0.28), 57.5°(0.06), 59.8°(0.13), 60.6°(0.15), 69.4°(0.07), 71.5°(0.23), 82.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-64490 | 7.17 7.17 7.17
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
Tl 0.000 0.000 0.000
In 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4HfTe.
The XRD pattern shows main peaks at: 25.1°(0.3), 29.5°(1.0), 30.9°(0.34), 44.2°(0.13), 47.0°(0.34), 51.5°(0.32), 58.1°(0.06), 60.5°(0.13), 61.3°(0.14), 70.2°(0.06), 72.3°(0.23), 83.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64633 | 7.10 7.10 7.10
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
Te 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: MnNiAs.
The XRD pattern shows main peaks at: 24.3°(0.07), 28.9°(0.12), 38.0°(0.82), 41.7°(1.0), 44.7°(0.36), 49.7°(0.35), 51.1°(0.37), 51.5°(0.44), 69.1°(0.18), 74.1°(0.24), 82.8°(0.29), 87.7°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-89981 | 3.67 6.19 6.19
120 90 90
Mn 0.500 0.590 0.000
Mn 0.500 0.410 0.410
Mn 0.500 1.000 0.590
Ni 0.000 0.254 0.000
Ni 0.000 0.746 0.746
Ni 0.000 1.000 0.254
As 0.000 0.333 0.667
As 0.000 0.667 0.333
As 0.500 1.000 -0.000 |
Below is a description of a material. | The chemical formula is: Ba2HfO4.
The XRD pattern shows main peaks at: 13.0°(0.17), 29.1°(1.0), 30.3°(0.57), 39.8°(0.14), 43.3°(0.26), 50.8°(0.2), 53.0°(0.36), 60.3°(0.15), 63.0°(0.1), 70.8°(0.08), 71.5°(0.12), 85.0°(0.09), 86.8°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-49782 | 4.18 4.18 7.41
73 73 90
Ba 0.352 0.352 0.295
Ba 0.648 0.648 0.705
Hf 0.000 0.000 0.000
O 0.500 0.000 0.000
O 0.000 0.500 0.000
O 0.155 0.155 0.689
O 0.845 0.845 0.311 |
Below is a description of a material. | The chemical formula is: Si2Ag6O7.
The XRD pattern shows main peaks at: 19.1°(0.09), 22.8°(0.1), 28.2°(0.09), 28.9°(0.16), 30.1°(0.09), 32.2°(1.0), 33.3°(0.48), 34.6°(0.35), 35.0°(0.41), 37.4°(0.08), 40.2°(0.17), 44.8°(0.12), 45.5°(0.08), 45.9°(0.13), 47.7°(0.21), 56.2°(0.13), 57.3°(0.11), 66.4°(0.09), 67.0°(0.09), 68.... | JVASP-97446 | 8.10 8.10 10.66
77 77 74
Si 0.895 0.895 0.126
Si 0.105 0.105 0.874
Si 0.801 0.801 0.612
Si 0.345 0.345 0.876
Si 0.199 0.199 0.388
Si 0.655 0.655 0.124
Ag 0.995 0.636 0.866
Ag 0.147 0.841 0.342
Ag 0.451 0.099 0.627
Ag 0.276 0.559 0.145
Ag 0.461 0.461 0.370
Ag 0.005 0.364 0.134
Ag 0.724 0.441 0.855
Ag 0.901 0.549 0.373
A... |
Below is a description of a material. | The chemical formula is: NbFeF6.
The XRD pattern shows main peaks at: 20.5°(0.06), 23.2°(1.0), 31.8°(0.27), 34.3°(0.11), 39.2°(0.13), 41.8°(0.09), 47.4°(0.16), 51.8°(0.28), 55.1°(0.19), 59.8°(0.11), 61.3°(0.1), 66.5°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-85931 | 5.66 5.66 5.66
55 55 55
Nb 0.500 0.500 0.500
Fe 0.000 0.000 0.000
F 0.373 0.130 0.749
F 0.749 0.373 0.130
F 0.130 0.749 0.373
F 0.627 0.870 0.251
F 0.251 0.627 0.870
F 0.870 0.251 0.627 |
Below is a description of a material. | The chemical formula is: Sc4TaBe.
The XRD pattern shows main peaks at: 19.5°(0.48), 22.6°(0.42), 32.1°(0.43), 37.9°(1.0), 39.6°(0.3), 50.5°(0.12), 51.9°(0.21), 57.3°(0.17), 61.1°(0.33), 67.2°(0.19), 70.7°(0.09), 71.9°(0.1), 76.4°(0.07), 79.8°(0.12), 80.9°(0.1), 88.6°(0.05).
Generate atomic structure description with la... | JVASP-65119 | 5.57 5.57 5.57
60 60 60
Sc 0.128 0.624 0.624
Sc 0.624 0.624 0.624
Sc 0.624 0.128 0.624
Sc 0.624 0.624 0.128
Ta 0.250 0.250 0.250
Be 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: SrCa2I6.
The XRD pattern shows main peaks at: 22.6°(0.07), 25.2°(0.14), 25.9°(1.0), 34.1°(0.35), 39.7°(0.1), 44.9°(0.21), 70.9°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-52555 | 13.63 13.63 7.06
89 90 120
Sr 0.333 0.667 0.496
Sr -0.000 -0.000 -0.000
Sr 0.667 0.333 0.504
Ca 0.676 0.676 0.500
Ca 0.324 -0.000 0.500
Ca 0.658 -0.000 -0.000
Ca -0.000 0.324 0.500
Ca -0.000 0.658 0.000
Ca 0.342 0.342 -0.000
I 0.772 0.897 0.743
I 0.786 0.224 0.761
I 0.897 0.772 0.257
I 0.776 0.562 0.761
I 0.542 0.105 0... |
Below is a description of a material. | The chemical formula is: HfBeFe4.
The XRD pattern shows main peaks at: 23.1°(0.32), 26.7°(0.41), 38.1°(0.36), 45.0°(1.0), 47.1°(0.32), 60.4°(0.09), 62.1°(0.14), 68.8°(0.11), 73.7°(0.29), 81.5°(0.19), 86.1°(0.06), 87.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-64887 | 4.72 4.72 4.72
60 60 60
Hf 0.250 0.250 0.250
Be 0.000 0.000 0.000
Fe 0.626 0.121 0.626
Fe 0.121 0.626 0.626
Fe 0.626 0.626 0.626
Fe 0.626 0.626 0.121 |
Below is a description of a material. | The chemical formula is: MoCl3.
The XRD pattern shows main peaks at: 14.7°(1.0), 17.1°(0.17), 18.5°(0.24), 18.9°(0.3), 22.3°(0.07), 23.0°(0.07), 27.7°(0.13), 33.2°(0.41), 34.6°(0.59), 38.0°(0.08), 40.2°(0.08), 40.9°(0.08), 41.3°(0.12), 42.8°(0.14), 43.4°(0.2), 44.1°(0.15), 53.1°(0.19), 62.0°(0.05).
Generate atomic stru... | JVASP-86106 | 5.72 5.72 12.05
91 91 115
Mo 0.978 0.022 0.750
Mo 0.022 0.978 0.250
Mo 0.290 0.710 0.250
Mo 0.710 0.290 0.750
Cl 0.676 0.650 0.640
Cl 0.010 0.661 0.861
Cl 0.318 0.006 0.109
Cl -0.006 0.682 0.391
Cl 0.650 0.676 0.140
Cl 0.661 0.010 0.361
Cl 0.350 0.324 0.860
Cl 0.006 0.318 0.609
Cl 0.339 -0.010 0.639
Cl -0.010 0.339 0.1... |
Below is a description of a material. | The chemical formula is: VS2.
The XRD pattern shows main peaks at: 14.8°(0.77), 32.7°(0.26), 38.2°(1.0), 41.1°(0.12), 48.3°(0.11), 52.4°(0.37), 57.7°(0.27), 61.8°(0.07), 71.3°(0.14), 81.7°(0.1), 89.6°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28358 | 6.28 6.28 6.28
29 29 29
V 0.000 0.000 0.000
S 0.748 0.748 0.748
S 0.252 0.252 0.252 |
Below is a description of a material. | The chemical formula is: ZrBeCd.
The XRD pattern shows main peaks at: 12.5°(0.35), 25.2°(0.33), 34.7°(0.19), 37.0°(1.0), 38.1°(0.16), 43.3°(0.42), 52.5°(0.18), 62.2°(0.15), 63.7°(0.21), 68.2°(0.11), 74.6°(0.12), 75.3°(0.13), 78.8°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-65040 | 2.99 2.99 7.08
90 90 120
Zr 0.333 0.667 0.690
Be 0.000 0.000 0.006
Cd 0.667 0.333 0.304 |
Below is a description of a material. | The chemical formula is: LuSi2Cu2.
The XRD pattern shows main peaks at: 24.3°(0.48), 32.2°(0.06), 35.3°(0.45), 35.9°(0.16), 37.0°(1.0), 46.2°(0.35), 51.2°(0.19), 59.4°(0.22), 59.8°(0.16), 65.2°(0.15), 67.4°(0.11), 79.4°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and atom type... | JVASP-86510 | 3.93 3.93 5.73
110 110 90
Lu 0.000 0.000 0.000
Si 0.616 0.616 0.232
Si 0.384 0.384 0.768
Cu 0.250 0.750 0.500
Cu 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: Li2Te.
The XRD pattern shows main peaks at: 23.8°(1.0), 27.5°(0.4), 39.3°(0.43), 46.5°(0.49), 48.7°(0.12), 56.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-1399 | 4.58 4.58 4.58
60 59 59
Li 0.250 0.250 0.250
Li 0.750 0.750 0.750
Te 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: MgBe2Br.
The XRD pattern shows main peaks at: 17.5°(0.32), 25.5°(1.0), 34.0°(0.13), 35.5°(0.27), 35.9°(0.44), 38.5°(0.84), 48.9°(0.18), 50.0°(0.08), 51.4°(0.15), 52.3°(0.08), 55.9°(0.24), 61.8°(0.2), 65.7°(0.15), 69.8°(0.06), 71.6°(0.06), 73.6°(0.1), 82.5°(0.09), 84.3°(0.16).
Generate atomic st... | JVASP-64923 | 5.70 5.70 5.70
141 141 55
Mg 0.750 0.250 0.500
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500
Br 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: HoSnAu.
The XRD pattern shows main peaks at: 23.9°(0.09), 25.0°(0.28), 32.7°(1.0), 38.5°(0.96), 42.8°(0.34), 45.8°(0.1), 51.4°(0.28), 54.3°(0.09), 58.9°(0.14), 64.0°(0.08), 66.0°(0.27), 67.1°(0.12), 69.6°(0.16), 72.6°(0.15), 80.1°(0.08), 82.5°(0.11).
Generate atomic structure description with l... | JVASP-86162 | 4.68 4.68 7.43
90 90 120
Ho 0.000 0.000 0.749
Ho 0.000 0.000 0.249
Sn 0.333 0.667 0.476
Sn 0.667 0.333 0.976
Au 0.333 0.667 0.081
Au 0.667 0.333 0.581 |
Below is a description of a material. | The chemical formula is: Na2Nb4O11.
The XRD pattern shows main peaks at: 14.3°(0.55), 17.0°(0.49), 28.8°(0.56), 29.3°(1.0), 31.9°(0.86), 46.6°(0.14), 50.2°(0.39), 53.0°(0.1), 58.9°(0.28).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-97397 | 6.29 6.29 12.92
75 75 60
Na 0.334 0.834 -0.003
Na 0.165 0.666 0.503
Na 0.835 0.334 0.497
Na 0.666 0.166 0.003
Nb -0.000 0.500 0.000
Nb 0.500 0.000 0.500
Nb 0.250 0.114 0.250
Nb 0.886 0.750 0.250
Nb 0.386 0.614 0.750
Nb 0.750 0.886 0.750
Nb 0.614 0.386 0.250
Nb 0.114 0.250 0.750
O 0.061 0.252 0.908
O 0.094 0.595 0.716
O... |
Below is a description of a material. | The chemical formula is: Ba4MgTl.
The XRD pattern shows main peaks at: 14.9°(0.21), 17.2°(0.11), 24.5°(0.19), 28.8°(1.0), 30.1°(0.47), 34.9°(0.07), 38.1°(0.05), 39.2°(0.07), 43.1°(0.09), 45.9°(0.34), 50.2°(0.31), 58.9°(0.13), 59.6°(0.18), 70.3°(0.23), 73.7°(0.05), 81.0°(0.07).
Generate atomic structure description with... | JVASP-64352 | 7.27 7.27 7.27
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
Mg 0.250 0.250 0.250
Tl 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4TlGa.
The XRD pattern shows main peaks at: 15.2°(0.09), 17.6°(0.06), 25.0°(0.26), 29.4°(1.0), 30.7°(0.38), 44.0°(0.11), 46.8°(0.33), 51.3°(0.31), 57.9°(0.05), 60.2°(0.13), 61.0°(0.17), 69.9°(0.05), 72.0°(0.23), 83.0°(0.07).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-64835 | 7.13 7.13 7.13
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
Tl 0.000 0.000 0.000
Ga 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: LiY3WO8.
The XRD pattern shows main peaks at: 14.5°(0.06), 15.9°(0.06), 17.5°(0.06), 21.6°(0.07), 22.8°(1.0), 32.2°(0.37), 33.4°(0.2), 35.4°(0.17), 43.4°(0.25), 46.2°(0.2), 48.0°(0.13), 51.0°(0.12), 53.7°(0.06), 55.0°(0.19), 58.1°(0.07), 59.5°(0.06), 64.0°(0.07), 66.5°(0.06), 72.0°(0.05).
Gener... | JVASP-48660 | 6.25 6.25 6.13
90 90 54
Li 0.500 0.500 0.000
Y 0.000 0.500 0.743
Y 0.500 1.000 0.257
Y 0.500 0.500 0.500
W -0.000 0.000 0.000
O 0.176 0.176 0.000
O 0.305 0.304 0.500
O 0.217 0.724 0.787
O 0.276 0.783 0.213
O 0.724 0.217 0.213
O 0.783 0.276 0.787
O 0.696 0.695 0.500
O 0.824 0.824 1.000 |
Below is a description of a material. | The chemical formula is: Be2VMo.
The XRD pattern shows main peaks at: 17.3°(1.0), 28.8°(0.12), 33.8°(0.69), 41.2°(0.5), 45.0°(0.33), 46.0°(0.65), 59.7°(0.16), 62.0°(0.13), 62.7°(0.11), 69.8°(0.07), 70.4°(0.15), 78.5°(0.28), 88.3°(0.1), 89.5°(0.05).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-65087 | 3.10 3.10 5.13
90 90 90
Be 0.000 0.000 0.005
Be 0.500 0.500 0.244
V 0.500 0.500 0.745
Mo 0.000 0.000 0.506 |
Below is a description of a material. | The chemical formula is: BC2N.
The XRD pattern shows main peaks at: 22.2°(0.32), 29.9°(0.21), 36.5°(0.79), 36.8°(0.84), 41.8°(1.0), 45.3°(0.07), 48.7°(0.2), 49.6°(0.19), 51.4°(0.1), 58.5°(0.1), 61.3°(0.07), 62.1°(0.09), 73.6°(0.17), 79.2°(0.24), 80.4°(0.2), 81.2°(0.15), 85.5°(0.09), 87.9°(0.07), 88.8°(0.07).
Generate a... | JVASP-91752 | 4.19 3.64 3.64
89 78 78
B 0.037 0.576 0.576
B 0.713 0.174 0.174
C 0.490 0.481 0.967
C 0.260 0.269 0.783
C 0.490 0.967 0.481
C 0.260 0.783 0.269
N 0.066 0.080 0.080
N 0.684 0.670 0.670 |
Below is a description of a material. | The chemical formula is: BeNb4Pd.
The XRD pattern shows main peaks at: 20.4°(0.46), 23.6°(0.16), 33.6°(0.15), 39.6°(1.0), 41.5°(0.65), 48.3°(0.14), 52.9°(0.1), 54.4°(0.05), 60.1°(0.05), 64.2°(0.35), 70.7°(0.3), 74.5°(0.06), 84.2°(0.12), 85.4°(0.23).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-64965 | 5.33 5.33 5.33
60 60 60
Be 0.000 0.000 0.000
Nb 0.374 0.374 0.374
Nb 0.374 0.878 0.374
Nb 0.374 0.374 0.878
Nb 0.878 0.374 0.374
Pd 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: ClF3.
The XRD pattern shows main peaks at: 22.7°(0.13), 24.9°(0.39), 25.3°(0.58), 27.0°(0.14), 29.0°(1.0), 37.4°(0.68), 42.0°(0.11), 42.5°(0.32), 47.0°(0.05), 49.4°(0.3), 50.4°(0.12), 54.7°(0.14), 59.6°(0.08), 60.4°(0.09), 67.5°(0.06), 68.4°(0.07), 69.3°(0.14), 71.1°(0.17), 73.3°(0.09), 75.4°(0... | JVASP-22588 | 4.39 6.13 8.61
90 90 90
Cl 0.617 0.750 0.841
Cl 0.383 0.250 0.159
Cl 0.883 0.750 0.341
Cl 0.117 0.250 0.659
F 0.909 0.750 0.959
F 0.369 0.963 0.152
F 0.131 0.963 0.652
F 0.591 0.750 0.459
F 0.131 0.537 0.652
F 0.091 0.250 0.041
F 0.369 0.537 0.152
F 0.631 0.463 0.848
F 0.869 0.463 0.348
F 0.631 0.037 0.848
F 0.869 0.03... |
Below is a description of a material. | The chemical formula is: Ba2TlCr.
The XRD pattern shows main peaks at: 18.3°(0.17), 30.1°(1.0), 35.5°(0.1), 43.1°(0.19), 53.5°(0.4), 62.6°(0.12), 71.0°(0.15), 86.9°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64217 | 5.93 5.93 5.93
60 60 60
Ba 0.750 0.750 0.750
Ba 0.250 0.250 0.250
Tl 0.500 0.500 0.500
Cr 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: MoCl3O.
The XRD pattern shows main peaks at: 13.2°(0.41), 15.7°(0.89), 19.8°(0.72), 20.6°(0.21), 23.0°(0.1), 25.0°(0.59), 25.7°(0.21), 26.6°(0.13), 31.0°(0.14), 34.2°(1.0), 34.9°(0.25), 37.2°(0.18), 38.2°(0.09), 43.0°(0.06), 44.2°(0.24), 45.1°(0.19), 49.6°(0.16), 53.0°(0.14), 55.8°(0.07), 56.7°... | JVASP-32220 | 5.63 6.05 13.42
90 90 92
Mo 0.008 0.810 0.842
Mo 0.992 0.190 0.158
Mo 0.008 0.310 0.658
Mo 0.992 0.690 0.342
Cl 0.802 0.948 0.692
Cl 0.198 0.552 0.192
Cl 0.198 0.052 0.308
Cl 0.802 0.448 0.808
Cl 0.269 0.119 0.818
Cl 0.731 0.381 0.318
Cl 0.731 0.881 0.182
Cl 0.283 0.142 0.562
Cl 0.717 0.358 0.062
Cl 0.717 0.858 0.438
C... |
Below is a description of a material. | The chemical formula is: Ba4MnSn.
The XRD pattern shows main peaks at: 15.5°(0.2), 25.5°(0.16), 30.0°(1.0), 31.4°(0.56), 36.4°(0.12), 39.8°(0.06), 45.0°(0.07), 47.9°(0.37), 52.4°(0.32), 61.6°(0.13), 62.4°(0.23), 73.7°(0.23), 77.3°(0.05), 85.1°(0.07).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-64077 | 6.98 6.98 6.98
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
Mn 0.250 0.250 0.250
Sn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4CdPb.
The XRD pattern shows main peaks at: 24.9°(0.33), 29.3°(1.0), 30.6°(0.38), 43.8°(0.15), 46.6°(0.39), 51.0°(0.32), 57.6°(0.07), 59.9°(0.14), 60.7°(0.16), 69.5°(0.08), 71.6°(0.26), 75.1°(0.05), 82.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-64159 | 7.16 7.16 7.16
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
Cd 0.250 0.250 0.250
Pb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4MnGe.
The XRD pattern shows main peaks at: 15.5°(0.36), 25.4°(0.1), 29.9°(1.0), 31.3°(0.6), 36.3°(0.16), 39.6°(0.1), 47.7°(0.35), 52.2°(0.35), 54.8°(0.08), 61.3°(0.12), 62.1°(0.26), 73.4°(0.22), 77.0°(0.05), 84.7°(0.07), 85.4°(0.06).
Generate atomic structure description with lattice lengths... | JVASP-63950 | 7.01 7.01 7.01
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
Mn 0.000 0.000 0.000
Ge 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4TlSi.
The XRD pattern shows main peaks at: 15.5°(0.19), 17.9°(0.14), 25.4°(0.21), 29.9°(1.0), 31.2°(0.48), 36.2°(0.07), 39.6°(0.07), 40.7°(0.06), 44.7°(0.09), 47.6°(0.38), 52.1°(0.3), 61.3°(0.13), 62.0°(0.19), 73.3°(0.24), 84.6°(0.07).
Generate atomic structure description with lattice lengt... | JVASP-64124 | 7.02 7.02 7.02
60 60 60
Ba 0.128 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.128 0.624
Ba 0.624 0.624 0.128
Tl 0.000 0.000 0.000
Si 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Na2Si2O5.
The XRD pattern shows main peaks at: 14.9°(0.57), 20.8°(0.25), 21.5°(0.56), 22.5°(0.67), 23.7°(0.2), 24.6°(0.75), 28.7°(0.18), 29.4°(0.4), 30.1°(0.84), 33.7°(0.47), 34.8°(0.25), 35.4°(0.17), 37.1°(1.0), 42.3°(0.16), 48.0°(0.12), 51.0°(0.19), 51.7°(0.1), 52.3°(0.14), 64.6°(0.13), 65.7°... | JVASP-97820 | 4.85 8.14 12.26
104 90 90
Na 0.778 0.861 0.527
Na 0.753 0.380 0.444
Na 0.253 0.620 0.056
Na 0.247 0.620 0.556
Na 0.747 0.380 0.944
Na 0.222 0.139 0.473
Na 0.722 0.861 0.027
Na 0.278 0.139 0.973
Si 0.202 0.402 0.777
Si 0.179 0.026 0.181
Si 0.679 0.974 0.319
Si 0.821 0.974 0.819
Si 0.321 0.026 0.681
Si 0.298 0.402 0.277
... |
Below is a description of a material. | The chemical formula is: B5Mo2.
The XRD pattern shows main peaks at: 24.7°(0.64), 33.9°(1.0), 34.6°(0.36), 37.6°(0.15), 39.7°(0.53), 44.9°(0.77), 47.9°(0.39), 50.7°(0.15), 60.1°(0.37), 66.0°(0.27), 70.5°(0.13), 78.1°(0.13), 82.4°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-86980 | 7.42 7.42 7.42
23 23 23
B 0.500 0.500 0.500
B 0.815 0.815 0.815
B 0.331 0.331 0.331
B 0.669 0.669 0.669
B 0.185 0.185 0.185
Mo 0.924 0.924 0.924
Mo 0.076 0.076 0.076 |
Below is a description of a material. | The chemical formula is: BeCu4Pt.
The XRD pattern shows main peaks at: 23.0°(0.31), 26.6°(0.35), 37.9°(0.33), 44.8°(1.0), 46.9°(0.34), 60.1°(0.08), 61.8°(0.14), 68.5°(0.12), 73.3°(0.3), 81.1°(0.17), 85.6°(0.06), 87.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64998 | 4.75 4.75 4.75
60 60 60
Be 0.000 0.000 0.000
Cu 0.375 0.375 0.375
Cu 0.375 0.876 0.375
Cu 0.375 0.375 0.876
Cu 0.876 0.375 0.375
Pt 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: InH7N2OF4.
The XRD pattern shows main peaks at: 14.1°(1.0), 19.2°(0.17), 20.8°(0.16), 23.2°(0.08), 25.5°(0.14), 26.4°(0.05), 28.2°(0.2), 31.3°(0.06), 34.3°(0.12), 38.3°(0.07), 39.4°(0.07), 44.9°(0.07), 45.7°(0.08), 46.5°(0.07), 52.2°(0.05).
Generate atomic structure description with lattice len... | JVASP-97936 | 6.82 8.54 9.28
90 90 90
In 0.863 0.709 0.451
In 0.637 0.291 0.951
In 0.363 0.791 0.549
In 0.137 0.209 0.049
H 0.783 0.787 0.785
H 0.717 0.213 0.285
H 0.283 0.713 0.215
H 0.217 0.287 0.715
H 0.739 0.781 0.965
H 0.239 0.719 0.035
H 0.916 0.179 0.689
H 0.261 0.281 0.535
H 0.911 0.905 0.895
H 0.411 0.595 0.105
H 0.089 0.40... |
Below is a description of a material. | The chemical formula is: LiVF3.
The XRD pattern shows main peaks at: 23.1°(0.71), 23.8°(1.0), 33.4°(0.63), 35.7°(0.22), 38.1°(0.28), 39.0°(0.32), 39.9°(0.13), 41.5°(0.17), 42.7°(0.15), 44.8°(0.17), 47.2°(0.15), 48.6°(0.27), 53.5°(0.35), 54.5°(0.36), 55.0°(0.13), 59.3°(0.16), 60.0°(0.34), 60.5°(0.38), 70.1°(0.12), 86.1°... | JVASP-48941 | 5.27 5.32 7.70
90 90 90
Li 0.018 0.021 0.250
Li 0.518 0.479 0.750
Li 0.482 0.521 0.250
Li 0.982 0.979 0.750
V 0.500 0.000 0.000
V 0.500 0.000 0.500
V 0.000 0.500 0.000
V 0.000 0.500 0.500
F 0.840 0.838 0.076
F 0.340 0.662 0.576
F 0.340 0.662 0.924
F 0.866 0.607 0.750
F 0.134 0.393 0.250
F 0.160 0.162 0.576
F 0.660 0.33... |
Below is a description of a material. | The chemical formula is: Ba4InGe.
The XRD pattern shows main peaks at: 15.4°(0.16), 25.3°(0.17), 29.8°(1.0), 31.1°(0.46), 36.1°(0.1), 44.6°(0.07), 47.5°(0.36), 52.0°(0.33), 61.1°(0.13), 61.9°(0.21), 73.1°(0.22), 84.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64491 | 7.03 7.03 7.03
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
In 0.000 0.000 0.000
Ge 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4CrSb.
The XRD pattern shows main peaks at: 15.2°(0.23), 25.0°(0.15), 29.4°(1.0), 30.7°(0.55), 35.6°(0.12), 38.9°(0.06), 44.0°(0.07), 46.8°(0.36), 51.3°(0.31), 53.8°(0.06), 60.2°(0.13), 61.0°(0.21), 71.9°(0.22), 75.4°(0.05), 82.9°(0.07).
Generate atomic structure description with lattice leng... | JVASP-64635 | 7.13 7.13 7.13
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
Cr 0.250 0.250 0.250
Sb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BaNaMg.
The XRD pattern shows main peaks at: 18.3°(1.0), 21.1°(0.22), 30.0°(0.94), 35.4°(0.59), 37.0°(0.07), 43.0°(0.17), 47.0°(0.25), 48.3°(0.09), 53.3°(0.37), 56.8°(0.21), 62.4°(0.11), 65.6°(0.21), 70.8°(0.15), 73.8°(0.08), 81.7°(0.11), 86.5°(0.18), 89.4°(0.14).
Generate atomic structure desc... | JVASP-64767 | 5.95 5.95 5.95
60 60 60
Ba 0.750 0.750 0.750
Na 0.500 0.500 0.500
Mg 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: VOF3.
The XRD pattern shows main peaks at: 22.1°(0.27), 25.2°(1.0), 32.2°(0.16), 39.4°(0.13), 40.7°(0.07), 45.0°(0.15), 46.2°(0.27), 51.8°(0.09), 53.3°(0.13), 62.3°(0.12), 66.5°(0.1), 80.9°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-107793 | 5.55 4.90 5.57
55 90 90
V 0.276 -0.000 0.941
V 0.724 -0.000 0.441
O 0.520 -0.000 0.231
O 0.480 -0.000 0.731
F -0.002 0.000 0.275
F 0.252 0.580 0.236
F 0.002 0.000 0.775
F 0.747 0.420 0.316
F 0.748 0.580 0.736
F 0.253 0.420 0.816 |
Below is a description of a material. | The chemical formula is: BaCaTe.
The XRD pattern shows main peaks at: 18.6°(0.61), 30.6°(1.0), 36.1°(0.32), 43.8°(0.17), 48.0°(0.15), 54.4°(0.38), 58.0°(0.12), 63.7°(0.11), 67.0°(0.11), 72.3°(0.15), 83.6°(0.06), 88.6°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-63992 | 5.84 5.84 5.84
60 60 60
Ba 0.750 0.750 0.750
Ca 0.000 0.000 0.000
Te 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: KBaCl.
The XRD pattern shows main peaks at: 18.0°(0.88), 20.8°(0.07), 29.6°(1.0), 34.9°(0.47), 42.4°(0.16), 46.4°(0.22), 52.5°(0.36), 56.0°(0.17), 61.5°(0.1), 64.6°(0.17), 69.7°(0.15), 72.6°(0.06), 80.3°(0.09), 85.0°(0.16), 87.9°(0.1).
Generate atomic structure description with lattice lengths,... | JVASP-64565 | 6.04 6.04 6.04
60 60 60
K 0.500 0.500 0.500
Ba 0.750 0.750 0.750
Cl 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Sr5In3.
The XRD pattern shows main peaks at: 10.8°(0.09), 18.0°(0.16), 28.2°(1.0), 29.0°(0.15), 30.0°(0.45), 32.6°(0.47), 44.3°(0.09), 49.8°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86909 | 8.70 8.70 10.24
115 115 90
Sr 0.028 0.528 0.708
Sr 0.320 0.820 0.292
Sr 0.972 0.472 0.292
Sr 0.500 0.500 0.000
Sr 0.820 0.972 0.292
Sr 0.528 0.680 0.708
Sr 0.680 0.180 0.708
Sr 0.180 0.028 0.708
Sr 0.472 0.320 0.292
Sr 0.000 0.000 0.000
In 0.118 0.382 0.000
In 0.618 0.118 0.000
In 0.882 0.618 -0.000
In 0.750 0.750 0.50... |
Below is a description of a material. | The chemical formula is: KCeGeSe4.
The XRD pattern shows main peaks at: 10.4°(1.0), 16.3°(0.38), 19.0°(0.12), 25.2°(0.26), 28.7°(0.9), 30.0°(0.13), 31.2°(0.57), 31.4°(0.51), 33.0°(0.52), 37.4°(0.4), 38.4°(0.11), 39.7°(0.1), 40.4°(0.34), 41.7°(0.1), 43.3°(0.18), 48.3°(0.22), 51.2°(0.09), 51.7°(0.12), 56.0°(0.1), 56.5°(0... | JVASP-98011 | 6.91 7.07 8.93
90 108 90
K 0.249 0.718 0.939
K 0.751 0.218 0.061
Ce 0.732 0.213 0.555
Ce 0.268 0.713 0.445
Ge 0.717 0.746 0.316
Ge 0.283 0.246 0.684
Se 0.918 0.751 0.145
Se 0.082 0.251 0.855
Se 0.493 0.969 0.720
Se 0.928 0.806 0.581
Se 0.072 0.306 0.419
Se 0.463 0.992 0.266
Se 0.537 0.492 0.734
Se 0.507 0.469 0.280 |
Below is a description of a material. | The chemical formula is: BaCaY.
The XRD pattern shows main peaks at: 18.9°(0.68), 31.2°(1.0), 36.7°(0.4), 44.6°(0.19), 48.9°(0.17), 55.4°(0.39), 59.1°(0.13), 65.0°(0.12), 68.3°(0.12), 73.8°(0.17), 85.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64036 | 5.74 5.74 5.74
60 60 60
Ba 0.750 0.750 0.750
Ca 0.000 0.000 0.000
Y 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Nd3SeBrN2.
The XRD pattern shows main peaks at: 15.1°(0.44), 23.7°(0.27), 24.5°(0.24), 26.5°(1.0), 27.8°(0.25), 28.2°(0.94), 29.0°(0.48), 30.5°(0.98), 31.1°(0.91), 32.9°(0.99), 33.3°(0.78), 34.5°(0.59), 40.1°(0.34), 44.1°(0.6), 45.3°(0.22), 46.9°(0.3), 53.2°(0.33), 53.7°(0.17), 57.2°(0.25), 61.... | JVASP-98577 | 4.11 12.65 13.28
90 90 90
Nd 0.250 0.890 0.411
Nd 0.750 0.385 0.478
Nd 0.250 0.615 0.522
Nd 0.750 0.845 0.802
Nd 0.750 0.390 0.089
Nd 0.250 0.155 0.198
Nd 0.250 0.345 0.698
Nd 0.750 0.115 0.978
Nd 0.750 0.110 0.589
Nd 0.250 0.610 0.911
Nd 0.750 0.655 0.302
Nd 0.250 0.885 0.022
Se 0.250 0.353 0.935
Se 0.750 0.853 0.565
... |
Below is a description of a material. | The chemical formula is: Li3Nd3W2O12.
The XRD pattern shows main peaks at: 17.3°(0.51), 20.0°(0.52), 26.6°(0.35), 28.5°(0.57), 31.9°(0.5), 35.1°(1.0), 52.7°(0.17), 54.8°(0.19), 59.0°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-97639 | 10.85 10.85 10.85
109 109 109
Li 0.125 0.750 0.875
Li 0.750 0.875 0.125
Li 0.750 0.375 0.625
Li 0.125 0.875 0.250
Li 0.375 0.250 0.625
Li 0.250 0.125 0.875
Li 0.875 0.250 0.125
Li 0.250 0.625 0.375
Li 0.375 0.625 0.750
Li 0.625 0.750 0.375
Li 0.875 0.125 0.750
Li 0.625 0.375 0.250
Nd 0.125 0.250 0.375
Nd 0.875 0.750 0.... |
Below is a description of a material. | The chemical formula is: SbSBr3F6.
The XRD pattern shows main peaks at: 17.4°(0.12), 18.8°(0.22), 19.5°(0.11), 22.0°(1.0), 22.7°(0.44), 23.8°(0.19), 24.6°(0.13), 25.0°(0.14), 25.5°(0.55), 26.8°(0.48), 27.5°(0.24), 29.4°(0.13), 29.8°(0.33), 30.7°(0.32), 35.2°(0.12), 40.8°(0.12), 41.4°(0.17), 45.2°(0.19), 47.0°(0.1), 50.... | JVASP-98245 | 7.93 9.42 12.31
90 98 90
Sb 0.199 0.270 0.569
Sb 0.199 0.230 0.069
Sb 0.801 0.770 0.931
Sb 0.801 0.730 0.431
S 0.200 0.806 0.208
S 0.200 0.694 0.708
S 0.800 0.194 0.792
S 0.800 0.306 0.292
Br 0.426 0.687 0.623
Br 0.727 0.060 0.645
Br 0.795 0.089 0.228
Br 0.795 0.411 0.728
Br 0.574 0.313 0.377
Br 0.205 0.911 0.772
Br 0.... |
Below is a description of a material. | The chemical formula is: UH12N2O14.
The XRD pattern shows main peaks at: 13.2°(0.45), 13.9°(1.0), 15.4°(1.0), 15.8°(0.58), 20.7°(0.54), 21.1°(0.67), 24.0°(0.46), 25.1°(0.29), 27.4°(0.54), 27.9°(0.53), 33.1°(0.18), 34.8°(0.2), 36.0°(0.24), 37.2°(0.39), 38.0°(0.16), 38.6°(0.21), 42.6°(0.23), 43.8°(0.17), 44.6°(0.16), 49.... | JVASP-97762 | 7.48 7.48 11.19
90 90 116
U 0.864 0.864 0.750
U 0.136 0.136 0.250
H 0.091 0.619 0.019
H 0.381 0.909 0.519
H 0.909 0.381 0.519
H 0.652 0.912 0.080
H 0.912 0.652 0.080
H 0.348 0.088 0.580
H 0.088 0.348 0.580
H 0.607 0.201 0.468
H 0.201 0.607 0.468
H 0.393 0.799 0.968
H 0.799 0.393 0.968
H 0.426 0.686 0.421
H 0.686 0.426 ... |
Below is a description of a material. | The chemical formula is: Na2Si3H2O8.
The XRD pattern shows main peaks at: 13.2°(0.11), 14.6°(0.37), 15.6°(0.3), 17.9°(0.41), 19.8°(0.45), 22.9°(0.15), 23.7°(0.23), 25.5°(0.1), 25.9°(0.3), 28.0°(1.0), 28.9°(0.68), 30.5°(0.38), 32.9°(0.15), 34.8°(0.26), 35.8°(0.11), 37.0°(0.09), 37.6°(0.1), 40.0°(0.09), 52.5°(0.2), 60.5°... | JVASP-98627 | 7.32 12.76 9.06
90 119 90
Na 0.143 0.669 0.495
Na 0.857 0.169 0.005
Na 0.857 0.331 0.505
Na 0.143 0.831 0.995
Na 0.292 0.076 0.964
Na 0.708 0.576 0.536
Na 0.708 0.924 0.036
Na 0.292 0.424 0.464
Si 0.225 0.370 0.067
Si 0.775 0.870 0.433
Si 0.775 0.630 0.933
Si 0.225 0.130 0.567
Si 0.362 0.305 0.814
Si 0.638 0.805 0.686
... |
Below is a description of a material. | The chemical formula is: UTe3.
The XRD pattern shows main peaks at: 8.6°(0.26), 16.0°(0.12), 17.3°(0.1), 18.1°(0.14), 21.1°(0.07), 27.6°(1.0), 29.7°(0.12), 32.2°(0.27), 35.1°(0.07), 35.6°(0.16), 36.8°(0.5), 38.9°(0.23), 40.2°(0.08), 41.4°(0.1), 43.4°(0.2), 55.0°(0.12), 60.9°(0.08), 68.1°(0.1), 70.1°(0.07), 77.7°(0.08).... | JVASP-87051 | 4.17 6.08 10.34
98 90 90
U 0.250 0.289 0.663
U 0.750 0.711 0.337
Te 0.250 0.911 0.162
Te 0.750 0.089 0.838
Te 0.750 0.235 0.439
Te 0.250 0.765 0.561
Te 0.750 0.576 0.834
Te 0.250 0.424 0.166 |
Below is a description of a material. | The chemical formula is: USe3.
The XRD pattern shows main peaks at: 9.4°(0.51), 17.6°(0.21), 18.9°(0.17), 20.0°(0.3), 23.2°(0.18), 27.8°(0.15), 29.5°(1.0), 32.9°(0.19), 35.2°(0.2), 35.7°(0.2), 38.5°(0.28), 40.2°(0.42), 40.7°(0.13), 42.0°(0.18), 42.5°(0.34), 44.2°(0.1), 44.9°(0.15), 45.7°(0.22), 62.0°(0.1), 76.0°(0.12).... | JVASP-91999 | 3.97 5.50 9.47
81 90 90
U 0.750 0.291 0.334
U 0.250 0.709 0.666
Se 0.750 0.764 0.444
Se 0.250 0.236 0.556
Se 0.750 0.421 0.832
Se 0.250 0.579 0.168
Se 0.750 0.914 0.834
Se 0.250 0.086 0.166 |
Below is a description of a material. | The chemical formula is: Sc4TiBe.
The XRD pattern shows main peaks at: 19.3°(0.44), 22.3°(0.09), 31.8°(0.15), 37.5°(1.0), 39.2°(0.62), 45.6°(0.13), 49.9°(0.08), 60.4°(0.31), 66.4°(0.26), 69.9°(0.06), 78.8°(0.1), 79.9°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65120 | 5.63 5.63 5.63
60 60 60
Sc 0.128 0.624 0.624
Sc 0.624 0.624 0.624
Sc 0.624 0.128 0.624
Sc 0.624 0.624 0.128
Ti 0.250 0.250 0.250
Be 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: NdAl3.
The XRD pattern shows main peaks at: 15.6°(0.2), 24.9°(0.92), 27.2°(0.45), 31.6°(0.24), 37.2°(1.0), 39.0°(0.21), 42.2°(0.14), 46.7°(0.23), 48.2°(0.27), 51.0°(0.13), 56.2°(0.18), 58.8°(0.11), 62.4°(0.22), 69.4°(0.21), 70.5°(0.17), 76.0°(0.11).
Generate atomic structure description with la... | JVASP-91946 | 4.62 6.55 6.55
119 90 90
Nd 0.750 0.667 0.333
Nd 0.250 0.333 0.667
Al 0.750 0.142 0.283
Al 0.750 0.141 0.859
Al 0.750 0.717 0.858
Al 0.250 0.858 0.717
Al 0.250 0.859 0.141
Al 0.250 0.283 0.142 |
Below is a description of a material. | The chemical formula is: TmNiC2.
The XRD pattern shows main peaks at: 24.8°(0.34), 25.5°(0.07), 29.8°(0.25), 35.9°(1.0), 39.6°(0.24), 40.1°(0.2), 48.2°(0.05), 49.9°(0.18), 50.8°(0.14), 52.5°(0.11), 56.9°(0.11), 57.7°(0.15), 58.8°(0.07), 61.5°(0.07), 68.1°(0.15), 70.1°(0.14), 75.4°(0.11), 76.0°(0.09), 82.1°(0.1), 88.3°(... | JVASP-15304 | 3.49 3.75 3.75
106 90 90
Tm 0.000 0.002 0.998
Ni 0.500 0.614 0.386
C 0.500 0.455 0.849
C 0.500 0.151 0.545 |
Below is a description of a material. | The chemical formula is: K2MnSnSe4.
The XRD pattern shows main peaks at: 13.6°(0.14), 15.9°(0.5), 21.6°(0.09), 24.6°(0.08), 27.4°(1.0), 28.7°(0.28), 32.2°(0.46), 33.7°(0.38), 34.4°(0.13), 34.8°(0.12), 42.2°(0.13), 43.9°(0.26), 45.0°(0.19), 47.3°(0.23), 48.1°(0.12), 49.2°(0.07), 50.4°(0.21), 55.3°(0.06), 56.5°(0.08).
Ge... | JVASP-98305 | 8.26 10.64 10.64
90 90 90
K 0.750 0.253 0.247
K 0.500 0.500 0.500
K 0.000 0.000 0.000
K 0.750 0.747 0.753
K 0.250 0.000 0.500
K 0.750 0.500 0.000
K 0.250 0.247 0.747
K 0.250 0.753 0.253
Mn 0.000 0.500 0.500
Mn 0.500 0.000 0.000
Mn 0.750 0.000 0.500
Mn 0.250 0.500 0.000
Sn 0.750 0.222 0.722
Sn 0.750 0.778 0.278
Sn 0.250... |
Below is a description of a material. | The chemical formula is: MgZn3S4.
The XRD pattern shows main peaks at: 13.2°(0.1), 13.9°(0.09), 19.2°(0.09), 26.5°(1.0), 28.1°(0.57), 30.1°(0.87), 39.0°(0.38), 46.8°(0.73), 50.9°(0.71), 54.6°(0.12), 55.5°(0.44), 56.7°(0.09), 71.7°(0.23), 80.8°(0.12), 87.0°(0.08).
Generate atomic structure description with lattice lengt... | JVASP-107751 | 3.88 6.36 6.73
89 90 90
Mg 0.000 0.500 0.333
Zn 0.500 0.500 0.833
Zn 0.500 0.999 0.164
Zn 0.000 0.999 0.670
S 0.000 0.115 0.334
S 0.500 0.127 0.833
S 0.500 0.629 0.158
S 0.000 0.627 0.674 |
Below is a description of a material. | The chemical formula is: Ba4TlCo.
The XRD pattern shows main peaks at: 15.4°(0.11), 17.9°(0.07), 25.4°(0.22), 29.8°(1.0), 31.2°(0.42), 44.7°(0.11), 47.5°(0.33), 52.1°(0.3), 61.2°(0.12), 61.9°(0.16), 71.0°(0.05), 73.2°(0.22), 84.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-64837 | 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
Tl 0.000 0.000 0.000
Co 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Li4Cr2P4H3O16.
The XRD pattern shows main peaks at: 16.2°(0.46), 22.3°(0.3), 22.6°(0.25), 24.2°(0.08), 24.8°(1.0), 26.9°(0.12), 27.4°(0.07), 28.9°(0.56), 29.7°(0.18), 32.5°(0.27), 32.9°(0.32), 38.3°(0.12), 38.9°(0.13), 43.1°(0.19), 44.3°(0.11), 44.9°(0.07), 50.8°(0.16), 51.6°(0.09), 57.4°(0.07)... | JVASP-43020 | 4.87 7.61 8.18
90 88 75
Li 0.119 0.323 0.348
Li 0.391 0.151 0.877
Li 0.601 0.839 0.119
Li 0.888 0.682 0.639
Cr 0.007 0.501 0.994
Cr 0.495 0.003 0.496
P 0.630 0.240 0.155
P 0.876 0.254 0.671
P 0.116 0.744 0.326
P 0.377 0.768 0.839
H 0.965 0.011 0.009
H 0.445 0.512 0.432
H 0.527 0.499 0.660
O 0.656 0.145 0.695
O 0.852 0.... |
Below is a description of a material. | The chemical formula is: AlPt2.
The XRD pattern shows main peaks at: 24.3°(0.24), 27.6°(0.37), 29.4°(0.51), 35.3°(0.66), 37.5°(0.28), 39.5°(0.81), 39.9°(0.38), 40.3°(1.0), 41.2°(0.7), 44.0°(0.59), 47.6°(0.36), 51.3°(0.17), 59.2°(0.16), 60.3°(0.15), 60.9°(0.22), 66.8°(0.24), 74.0°(0.3), 77.2°(0.16), 77.7°(0.14), 78.5°(0... | JVASP-98460 | 4.11 5.48 7.99
90 90 90
Al 0.750 0.307 0.396
Al 0.250 0.693 0.604
Al 0.750 0.807 0.104
Al 0.250 0.193 0.896
Pt 0.750 0.958 0.793
Pt 0.250 0.042 0.207
Pt 0.750 0.458 0.707
Pt 0.250 0.542 0.293
Pt 0.750 0.840 0.431
Pt 0.250 0.160 0.569
Pt 0.750 0.340 0.069
Pt 0.250 0.660 0.931 |
Below is a description of a material. | The chemical formula is: SrIn.
The XRD pattern shows main peaks at: 13.8°(0.22), 22.3°(0.11), 27.8°(0.25), 28.5°(1.0), 29.8°(0.34), 33.0°(0.66), 34.8°(0.77), 35.4°(0.42), 43.1°(0.15), 45.6°(0.11), 46.9°(0.14), 57.0°(0.1), 62.0°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-98846 | 6.58 6.58 13.52
101 101 100
Sr 0.716 0.421 0.641
Sr 0.207 0.915 0.153
Sr 0.781 0.074 0.358
Sr 0.304 0.512 0.347
Sr 0.325 0.530 0.858
Sr 0.764 0.053 0.847
Sr 0.166 0.956 0.653
Sr 0.673 0.465 0.141
In 0.864 0.622 0.423
In 0.290 0.041 0.927
In 0.115 0.362 0.073
In 0.200 0.440 0.577
In 0.691 0.949 0.077
In 0.873 0.613 0.92... |
Below is a description of a material. | The chemical formula is: Y6Fe16O.
The XRD pattern shows main peaks at: 32.5°(0.23), 35.8°(0.29), 38.7°(0.37), 41.5°(0.28), 44.2°(1.0), 60.2°(0.06), 64.2°(0.06), 72.0°(0.26).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-98512 | 7.53 7.53 7.53
109 109 109
Y 0.000 0.275 0.275
Y 0.275 0.000 0.275
Y 0.725 -0.000 0.725
Y 0.725 0.725 -0.000
Y 0.275 0.275 0.000
Y -0.000 0.725 0.725
Fe 0.333 0.667 0.333
Fe 0.333 0.667 -0.000
Fe 0.333 0.000 0.667
Fe 0.333 0.333 0.667
Fe 0.000 0.333 0.667
Fe -0.000 0.667 0.333
Fe 0.667 0.333 0.000
Fe 0.667 -0.000 0.333... |
Below is a description of a material. | The chemical formula is: Ca2RuO4.
The XRD pattern shows main peaks at: 14.6°(0.65), 24.4°(0.43), 32.2°(1.0), 32.7°(0.34), 33.4°(0.36), 44.2°(0.22), 47.5°(0.31), 49.9°(0.1), 53.6°(0.1), 54.5°(0.05), 58.1°(0.15), 58.9°(0.23), 66.5°(0.08), 67.3°(0.06), 78.5°(0.08).
Generate atomic structure description with lattice length... | JVASP-97689 | 5.37 5.47 12.11
90 90 90
Ca 0.990 0.951 0.651
Ca 0.490 0.549 0.349
Ca 0.010 0.451 0.849
Ca 0.510 0.049 0.151
Ca 0.490 0.951 0.849
Ca 0.990 0.549 0.151
Ca 0.510 0.451 0.651
Ca 0.010 0.049 0.349
Ru 0.500 0.000 0.500
Ru 0.500 0.500 0.000
Ru 0.000 0.000 0.000
Ru 0.000 0.500 0.500
O 0.305 0.698 0.524
O 0.805 0.802 0.476
O 0... |
Below is a description of a material. | The chemical formula is: Ba4VSb.
The XRD pattern shows main peaks at: 15.6°(0.24), 25.6°(0.15), 30.1°(1.0), 31.5°(0.51), 36.5°(0.12), 39.9°(0.07), 45.1°(0.06), 48.0°(0.36), 52.6°(0.29), 55.2°(0.05), 61.7°(0.11), 62.5°(0.21), 73.9°(0.22), 77.5°(0.05), 85.3°(0.07).
Generate atomic structure description with lattice lengt... | JVASP-64125 | 6.97 6.97 6.97
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
V 0.000 0.000 0.000
Sb 0.250 0.250 0.250 |
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