instruction stringclasses 1
value | input stringlengths 172 433 | id stringlengths 7 12 | output stringlengths 43 458 |
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Below is a description of a material. | The chemical formula is: MnPd2.
The XRD pattern shows main peaks at: 27.5°(0.05), 29.5°(0.08), 35.3°(0.08), 37.2°(0.05), 39.8°(0.89), 40.0°(1.0), 41.4°(0.25), 43.5°(0.06), 44.2°(0.36), 47.5°(0.45), 61.1°(0.08), 66.9°(0.31), 70.1°(0.07), 77.6°(0.11), 78.5°(0.15), 82.9°(0.06), 86.8°(0.08).
Generate atomic structure descr... | JVASP-152330 | 4.09 5.44 8.08
90 90 90
Mn 0.250 0.163 0.902
Mn 0.750 0.337 0.402
Mn 0.750 0.837 0.098
Mn 0.250 0.663 0.598
Pd 0.250 0.155 0.572
Pd 0.750 0.345 0.072
Pd 0.750 0.845 0.428
Pd 0.250 0.655 0.928
Pd 0.250 0.072 0.231
Pd 0.750 0.428 0.731
Pd 0.750 0.928 0.769
Pd 0.250 0.572 0.269 |
Below is a description of a material. | The chemical formula is: BeCo4Pt.
The XRD pattern shows main peaks at: 23.4°(0.39), 27.1°(0.43), 38.7°(0.38), 45.7°(1.0), 47.9°(0.33), 61.4°(0.09), 63.2°(0.16), 70.0°(0.12), 75.0°(0.31), 83.0°(0.19), 87.7°(0.06), 89.3°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-74216 | 4.65 4.65 4.65
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
Pt 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: DyPd3.
The XRD pattern shows main peaks at: 37.9°(1.0), 44.1°(0.46), 64.1°(0.31), 76.9°(0.35), 81.0°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-126468 | 4.11 4.11 4.11
90 90 90
Dy 0.500 0.000 0.000
Pd 0.500 0.500 0.500
Pd 0.000 0.000 0.500
Pd 0.000 0.500 0.000 |
Below is a description of a material. | The chemical formula is: BeRh2.
The XRD pattern shows main peaks at: 18.9°(0.12), 33.9°(0.75), 38.4°(0.25), 43.8°(1.0), 46.6°(0.48), 59.2°(0.06), 61.9°(0.24), 68.0°(0.15), 78.2°(0.13), 79.6°(0.16), 80.9°(0.11), 84.5°(0.29).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-179196 | 2.76 2.76 5.07
105 105 90
Be -0.000 -0.000 -0.000
Rh 0.647 0.647 0.293
Rh 0.353 0.353 0.707 |
Below is a description of a material. | The chemical formula is: Sr4Mn2Cu3Se4O4.
The XRD pattern shows main peaks at: 26.5°(0.09), 31.2°(0.34), 32.8°(0.11), 33.3°(1.0), 37.2°(0.57), 41.6°(0.24), 44.6°(0.55), 51.0°(0.13), 56.8°(0.41), 62.7°(0.14), 65.0°(0.18), 73.8°(0.07), 75.0°(0.09), 77.3°(0.13).
Generate atomic structure description with lattice lengths, a... | JVASP-112641 | 9.43 9.43 5.74
90 90 144
Sr 0.406 0.096 0.749
Sr 0.904 0.594 0.251
Sr 0.096 0.406 0.251
Sr 0.594 0.904 0.749
Mn 0.500 0.000 0.250
Mn 0.000 0.500 0.750
Cu 0.500 0.500 0.000
Cu 0.000 0.000 0.500
Cu 0.500 0.500 0.500
Se 0.165 0.329 0.753
Se 0.671 0.835 0.247
Se 0.329 0.165 0.247
Se 0.835 0.671 0.753
O 0.751 0.249 0.500
O ... |
Below is a description of a material. | The chemical formula is: CuBC.
The XRD pattern shows main peaks at: 23.7°(1.0), 31.0°(0.63), 39.4°(0.66), 48.6°(0.12), 55.2°(0.25), 58.8°(0.2), 60.9°(0.35), 64.7°(0.08), 70.0°(0.11), 76.6°(0.16), 84.5°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-114482 | 3.33 3.33 3.75
90 90 120
Cu 0.667 0.333 0.000
B 0.000 0.000 0.000
C 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: ZrMnGe.
The XRD pattern shows main peaks at: 26.3°(0.07), 35.2°(0.14), 35.7°(0.81), 36.9°(0.3), 37.8°(1.0), 42.1°(0.47), 44.4°(0.28), 46.8°(0.33), 48.5°(0.4), 60.7°(0.07), 62.5°(0.13), 66.1°(0.08), 68.4°(0.15), 69.7°(0.18), 71.0°(0.09), 76.3°(0.12), 78.8°(0.09), 82.1°(0.07), 83.3°(0.1), 85.3°(0... | JVASP-12287 | 3.75 6.71 7.83
90 90 90
Zr 0.250 0.534 0.680
Zr 0.250 0.034 0.820
Zr 0.750 0.966 0.180
Zr 0.750 0.466 0.320
Mn 0.750 0.866 0.564
Mn 0.250 0.134 0.436
Mn 0.750 0.366 0.936
Mn 0.250 0.634 0.064
Ge 0.750 0.737 0.877
Ge 0.250 0.763 0.377
Ge 0.250 0.263 0.123
Ge 0.750 0.237 0.623 |
Below is a description of a material. | The chemical formula is: AgAsSe.
The XRD pattern shows main peaks at: 26.0°(1.0), 27.0°(0.09), 39.2°(0.12), 42.7°(0.34), 44.1°(0.13), 45.3°(0.05), 46.4°(0.06), 47.1°(0.06), 49.4°(0.07), 51.9°(0.14), 80.1°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37973 | 4.11 6.19 12.33
90 90 90
Ag 0.752 0.927 0.838
Ag 0.752 0.573 0.338
Ag 0.252 0.427 0.662
Ag 0.252 0.073 0.162
As 0.752 0.874 0.485
As 0.752 0.626 0.985
As 0.252 0.374 0.015
As 0.252 0.126 0.515
Se 0.752 0.807 0.158
Se 0.752 0.693 0.658
Se 0.252 0.307 0.342
Se 0.252 0.193 0.842 |
Below is a description of a material. | The chemical formula is: Be2Ru.
The XRD pattern shows main peaks at: 23.7°(0.89), 25.3°(0.52), 26.9°(0.57), 34.9°(0.34), 41.6°(0.89), 45.6°(1.0), 48.5°(0.15), 49.4°(0.65), 50.3°(0.17), 63.4°(0.25), 71.6°(0.23), 76.0°(0.16), 78.8°(0.38), 81.6°(0.16), 86.4°(0.18).
Generate atomic structure description with lattice length... | JVASP-152651 | 4.34 4.34 7.04
90 90 120
Be 0.000 0.000 0.000
Be 0.000 0.000 0.500
Be 0.831 0.663 0.250
Be 0.337 0.169 0.250
Be 0.831 0.169 0.250
Be 0.169 0.337 0.750
Be 0.663 0.831 0.750
Be 0.169 0.831 0.750
Ru 0.333 0.667 0.061
Ru 0.667 0.333 0.561
Ru 0.667 0.333 0.939
Ru 0.333 0.667 0.439 |
Below is a description of a material. | The chemical formula is: Pr2AgIr.
The XRD pattern shows main peaks at: 34.8°(1.0), 50.0°(0.19), 62.3°(0.37), 73.4°(0.12), 83.8°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-42850 | 5.16 5.16 5.16
60 60 60
Pr 0.000 0.000 0.000
Pr 0.500 0.500 0.500
Ag 0.250 0.250 0.250
Ir 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: VCo.
The XRD pattern shows main peaks at: 44.3°(1.0), 64.5°(0.15), 81.6°(0.3).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-36009 | 2.89 2.89 2.89
90 90 90
V 0.000 0.000 0.000
Co 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: NaBeTl.
The XRD pattern shows main peaks at: 16.7°(0.67), 26.5°(1.0), 33.7°(0.17), 35.8°(0.97), 39.7°(0.31), 50.0°(0.4), 51.5°(0.15), 54.5°(0.12), 58.9°(0.21), 63.0°(0.11), 64.3°(0.29), 67.0°(0.11), 74.6°(0.1), 75.9°(0.09), 82.0°(0.08), 86.8°(0.13), 89.3°(0.16).
Generate atomic structure descri... | JVASP-66858 | 5.88 5.88 5.88
144 144 50
Na 0.335 0.335 0.000
Be 0.038 0.038 0.000
Tl 0.627 0.627 0.000 |
Below is a description of a material. | The chemical formula is: BaSrGa.
The XRD pattern shows main peaks at: 19.4°(0.21), 22.4°(0.31), 31.9°(1.0), 37.6°(0.11), 39.4°(0.1), 45.8°(0.2), 51.6°(0.13), 56.9°(0.4), 66.8°(0.12), 71.4°(0.07), 75.9°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-160999 | 5.60 5.60 5.60
60 60 60
Ba 0.250 0.250 0.250
Sr 0.750 0.750 0.750
Ga 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: VGe.
The XRD pattern shows main peaks at: 41.7°(1.0), 60.4°(0.16), 76.1°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-122948 | 3.06 3.06 3.06
90 90 90
V 0.500 0.500 0.500
Ge 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BaPbCl.
The XRD pattern shows main peaks at: 9.8°(0.28), 19.7°(0.26), 23.8°(1.0), 25.8°(0.14), 29.7°(0.24), 31.1°(0.37), 34.0°(0.39), 38.4°(0.49), 39.5°(0.18), 45.7°(0.3), 48.8°(0.15), 53.1°(0.09), 55.0°(0.21), 56.6°(0.13), 58.1°(0.13), 59.0°(0.13), 62.3°(0.09), 63.7°(0.21), 77.9°(0.1), 89.1°(0... | JVASP-133898 | 3.73 3.73 9.03
90 90 90
Ba 0.000 0.000 0.382
Pb 0.000 0.000 -0.001
Cl 0.000 0.000 0.698 |
Below is a description of a material. | The chemical formula is: ScInO.
The XRD pattern shows main peaks at: 26.1°(0.47), 30.2°(0.93), 43.3°(1.0), 51.2°(0.22), 53.7°(0.24), 62.9°(0.14), 69.3°(0.08), 71.3°(0.3), 79.4°(0.3), 85.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-183171 | 4.18 4.18 4.18
60 60 60
Sc 0.250 0.250 0.250
In 0.750 0.750 0.750
O 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: YbAgBi.
The XRD pattern shows main peaks at: 24.2°(0.29), 31.4°(1.0), 37.2°(0.87), 41.0°(0.32), 46.8°(0.05), 49.5°(0.3), 56.6°(0.12), 61.2°(0.13), 63.5°(0.28), 63.9°(0.11), 67.1°(0.16), 76.4°(0.07), 79.3°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-148826 | 4.83 4.83 7.77
90 90 120
Yb 0.000 0.000 0.246
Yb 1.000 1.000 0.746
Ag 0.667 0.333 0.073
Ag 0.333 0.667 0.573
Bi 0.667 0.333 0.466
Bi 0.333 0.667 0.966 |
Below is a description of a material. | The chemical formula is: TiAl5Ni.
The XRD pattern shows main peaks at: 21.8°(0.37), 25.8°(0.15), 34.1°(0.05), 35.3°(0.23), 41.9°(1.0), 44.5°(0.46), 50.1°(0.08), 52.8°(0.05), 56.4°(0.06), 58.0°(0.09), 64.8°(0.15), 74.6°(0.11), 80.2°(0.28).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-189299 | 4.07 4.07 6.52
90 90 90
Ni 0.000 -0.000 0.500
Al 0.000 0.500 0.295
Al -0.000 0.500 0.705
Al 0.500 0.000 0.295
Al 0.500 -0.000 0.705
Al 0.500 0.500 -0.000
Ti 0.000 -0.000 -0.000 |
Below is a description of a material. | The chemical formula is: LuTc2.
The XRD pattern shows main peaks at: 33.8°(0.48), 36.5°(0.93), 39.2°(0.14), 39.7°(1.0), 40.6°(0.69), 41.3°(0.13), 60.4°(0.09), 62.2°(0.35), 64.4°(0.24), 67.3°(0.31), 71.0°(0.25), 82.6°(0.17), 85.6°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-168138 | 5.31 5.31 8.74
90 90 119
Lu 0.667 0.333 0.563
Lu 0.333 0.667 0.437
Lu 0.333 0.667 0.063
Lu 0.667 0.333 0.937
Tc 0.000 -0.000 0.500
Tc 0.000 -0.000 0.000
Tc 0.172 0.344 0.750
Tc 0.172 0.828 0.750
Tc 0.656 0.828 0.750
Tc 0.828 0.656 0.250
Tc 0.828 0.172 0.250
Tc 0.344 0.172 0.250 |
Below is a description of a material. | The chemical formula is: BaSiSe.
The XRD pattern shows main peaks at: 10.6°(0.21), 21.2°(0.17), 22.7°(1.0), 25.1°(0.13), 31.3°(0.24), 32.3°(0.41), 34.1°(0.06), 39.0°(0.14), 39.6°(0.36), 46.2°(0.27), 51.5°(0.06), 52.2°(0.2), 57.0°(0.09), 57.5°(0.11), 60.1°(0.08), 62.6°(0.19), 65.0°(0.06), 76.9°(0.09), 79.1°(0.08), 85.8°... | JVASP-133967 | 3.92 3.92 8.38
90 90 90
Ba 0.000 0.000 -0.001
Si 0.000 0.000 0.618
Se 0.000 0.000 0.362 |
Below is a description of a material. | The chemical formula is: Li2CuSe2.
The XRD pattern shows main peaks at: 14.6°(0.26), 21.6°(0.11), 23.3°(1.0), 28.7°(0.08), 29.4°(0.1), 31.6°(0.51), 38.2°(0.34), 41.1°(0.28), 41.9°(0.33), 46.3°(0.21), 47.6°(0.14), 49.8°(0.14), 50.6°(0.15), 54.7°(0.09), 55.7°(0.16), 56.2°(0.12), 59.4°(0.08), 60.4°(0.07), 61.7°(0.09), 71.... | JVASP-159990 | 3.66 4.60 6.22
78 89 113
Li 0.159 0.319 0.322
Li 0.841 0.681 0.678
Cu 0.500 -0.000 0.000
Se 0.878 0.756 0.248
Se 0.122 0.244 0.752 |
Below is a description of a material. | The chemical formula is: Ar3As.
The XRD pattern shows main peaks at: 16.5°(0.09), 23.3°(0.08), 28.7°(1.0), 33.3°(0.44), 37.3°(0.06), 47.7°(0.3), 56.7°(0.33), 59.4°(0.1), 77.2°(0.13), 79.6°(0.12), 89.0°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-125001 | 5.39 5.39 5.39
90 90 90
Ar 0.000 0.500 0.500
Ar 0.500 0.000 0.500
Ar 0.500 0.500 0.000
As 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ti5FeSb2.
The XRD pattern shows main peaks at: 25.8°(0.75), 27.0°(0.08), 35.0°(0.21), 36.5°(0.26), 38.5°(0.26), 39.2°(0.34), 39.7°(1.0), 49.8°(0.15), 50.9°(0.1), 51.5°(0.23), 52.5°(0.12), 66.0°(0.21), 74.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-97829 | 5.12 7.83 7.83
83 70 70
Ti 0.569 0.734 0.129
Ti 0.431 0.266 0.871
Ti 0.250 0.500 0.500
Ti 0.750 0.500 0.500
Ti 0.697 0.871 0.734
Ti 0.303 0.129 0.266
Ti 0.931 0.871 0.266
Ti 0.197 0.734 0.871
Ti 0.069 0.129 0.734
Ti 0.803 0.266 0.129
Fe 0.250 0.000 0.000
Fe 0.750 0.000 0.000
Sb 0.336 0.828 0.500
Sb 0.164 0.500 0.172
Sb... |
Below is a description of a material. | The chemical formula is: Te2Mo3S4.
The XRD pattern shows main peaks at: 10.3°(0.32), 13.0°(0.88), 22.2°(0.06), 28.2°(0.15), 28.7°(0.1), 31.2°(0.37), 33.9°(0.19), 37.1°(1.0), 41.2°(0.12), 46.0°(0.49), 55.6°(0.13), 56.1°(0.11), 68.6°(0.1), 74.8°(0.06).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-34022 | 3.32 13.60 8.74
89 79 90
Te 0.875 0.613 0.249
Te 0.458 0.113 0.084
Te 0.458 0.387 0.084
Te 0.875 0.887 0.249
Mo 0.234 0.250 0.533
Mo 0.439 0.750 0.122
Mo 0.894 0.250 0.212
Mo 0.758 0.750 0.484
Mo 0.575 0.250 0.849
Mo 0.100 0.750 0.801
S 0.548 0.864 0.905
S 0.548 0.636 0.905
S 0.786 0.136 0.428
S 0.127 0.364 0.747
S 0.2... |
Below is a description of a material. | The chemical formula is: MgAgF3.
The XRD pattern shows main peaks at: 22.6°(0.35), 32.1°(1.0), 39.6°(0.56), 46.1°(0.43), 51.9°(0.05), 57.2°(0.33), 67.2°(0.26), 85.3°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-173394 | 3.94 3.94 3.94
90 90 90
Mg 0.488 0.500 0.498
Ag 0.988 -0.000 0.998
F 0.488 0.000 0.498
F 0.988 0.500 0.498
F 0.488 0.500 0.998 |
Below is a description of a material. | The chemical formula is: Al2Si2H4O9.
The XRD pattern shows main peaks at: 12.3°(0.87), 19.8°(1.0), 22.9°(0.71), 24.0°(0.35), 24.8°(0.65), 31.9°(0.14), 32.8°(0.16), 36.6°(0.62), 37.7°(0.41), 42.4°(0.23), 44.4°(0.1), 51.2°(0.26), 53.7°(0.12), 55.5°(0.09), 56.2°(0.11), 61.1°(0.07), 62.2°(0.25), 64.0°(0.13), 75.0°(0.1).
Ge... | JVASP-168470 | 5.18 5.18 7.20
88 88 120
Al 0.003 0.331 0.517
Al 0.331 0.003 0.517
Si 0.671 0.331 0.133
Si 0.331 0.671 0.133
H 0.859 0.859 0.373
H 0.456 0.456 0.699
H 0.018 0.643 0.782
H 0.643 0.018 0.782
O 0.008 0.542 0.039
O 0.542 0.008 0.039
O 0.480 0.480 0.060
O 0.297 0.673 0.357
O 0.673 0.297 0.357
O 0.048 0.048 0.370
O 0.032 0.6... |
Below is a description of a material. | The chemical formula is: Y3PbC.
The XRD pattern shows main peaks at: 18.1°(0.13), 25.7°(0.19), 31.6°(1.0), 36.7°(0.59), 41.2°(0.08), 45.4°(0.08), 52.9°(0.39), 62.9°(0.43), 66.1°(0.14), 78.0°(0.06), 86.6°(0.18), 89.5°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-193791 | 4.90 4.90 4.90
90 90 90
Pb 0.500 0.500 0.500
Y 0.000 0.500 0.000
Y 0.000 0.000 0.500
Y 0.500 0.000 0.000
C 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Yb2Ge.
The XRD pattern shows main peaks at: 24.5°(0.14), 30.2°(0.99), 30.9°(0.43), 31.9°(0.32), 32.5°(1.0), 35.9°(0.67), 37.7°(0.59), 38.5°(0.27), 39.4°(0.17), 50.2°(0.17), 50.8°(0.16), 54.9°(0.29), 55.6°(0.18), 58.1°(0.13), 59.9°(0.36), 63.4°(0.12), 64.8°(0.15), 67.2°(0.12), 68.1°(0.18), 85.1°... | JVASP-9098 | 4.77 7.28 8.82
90 90 90
Yb 0.750 0.840 0.077
Yb 0.250 0.160 0.923
Yb 0.750 0.340 0.423
Yb 0.250 0.660 0.577
Yb 0.250 0.519 0.185
Yb 0.750 0.481 0.815
Yb 0.250 0.019 0.315
Yb 0.750 0.981 0.685
Ge 0.250 0.750 0.899
Ge 0.750 0.250 0.101
Ge 0.250 0.250 0.601
Ge 0.750 0.750 0.399 |
Below is a description of a material. | The chemical formula is: CaMoO4.
The XRD pattern shows main peaks at: 18.6°(0.29), 28.7°(1.0), 31.3°(0.11), 34.2°(0.14), 39.3°(0.09), 47.1°(0.33), 49.2°(0.14), 54.2°(0.15), 58.0°(0.25), 59.5°(0.1), 76.2°(0.12), 79.4°(0.05), 82.3°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-152233 | 6.81 6.81 6.81
134 134 65
Ca 0.375 0.625 0.250
Ca 0.625 0.375 0.750
Mo 0.875 0.125 0.250
Mo 0.125 0.875 0.750
O 0.204 0.059 0.343
O 0.716 0.360 0.157
O 0.360 0.204 0.144
O 0.059 0.716 0.356
O 0.796 0.941 0.657
O 0.284 0.640 0.843
O 0.640 0.796 0.856
O 0.941 0.284 0.644 |
Below is a description of a material. | The chemical formula is: Sr2ScReO6.
The XRD pattern shows main peaks at: 19.1°(0.31), 22.1°(0.06), 31.4°(1.0), 37.0°(0.1), 45.0°(0.32), 55.9°(0.38), 65.5°(0.2), 83.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-171440 | 5.70 5.70 5.70
60 60 59
Sr 0.750 0.750 0.750
Sr 0.250 0.250 0.250
Sc 0.500 0.500 0.500
Re -0.000 -0.000 0.000
O 0.757 0.757 0.243
O 0.243 0.243 0.757
O 0.757 0.243 0.757
O 0.243 0.757 0.243
O 0.243 0.757 0.757
O 0.757 0.243 0.243 |
Below is a description of a material. | The chemical formula is: LiAsO.
The XRD pattern shows main peaks at: 25.2°(1.0), 31.3°(0.42), 40.6°(0.6), 44.3°(0.45), 51.7°(0.14), 55.3°(0.49), 61.7°(0.17), 70.4°(0.12), 71.2°(0.11), 79.1°(0.17), 81.6°(0.07), 82.4°(0.14), 87.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-115421 | 4.09 4.09 2.85
90 90 120
Li 0.333 0.667 0.000
As 0.000 0.000 0.000
O 0.667 0.333 0.000 |
Below is a description of a material. | The chemical formula is: MnAl6.
The XRD pattern shows main peaks at: 18.0°(0.36), 20.0°(0.15), 20.6°(0.11), 23.6°(0.11), 27.1°(0.19), 34.2°(0.12), 35.4°(0.17), 39.7°(0.48), 40.7°(0.19), 41.3°(0.28), 42.0°(0.65), 43.6°(1.0), 44.8°(0.68), 48.1°(0.18), 60.4°(0.08), 63.3°(0.11), 72.1°(0.11), 75.5°(0.08), 77.0°(0.09), 77.9°... | JVASP-20192 | 4.98 4.98 8.87
90 90 98
Mn 0.545 0.545 0.750
Mn 0.455 0.455 0.250
Al 0.034 0.399 0.750
Al 0.966 0.601 0.250
Al 0.327 0.673 0.000
Al 0.673 0.327 0.500
Al 0.673 0.327 0.000
Al 0.327 0.673 0.500
Al 0.139 0.139 0.101
Al 0.861 0.861 0.601
Al 0.139 0.139 0.399
Al 0.861 0.861 0.899
Al 0.601 0.966 0.250
Al 0.399 0.034 0.750 |
Below is a description of a material. | The chemical formula is: RbPrSe2.
The XRD pattern shows main peaks at: 11.2°(0.17), 27.9°(1.0), 35.4°(0.08), 38.4°(0.34), 41.2°(0.37), 45.7°(0.05), 48.4°(0.06), 50.5°(0.18), 57.6°(0.11), 63.2°(0.12), 67.1°(0.17), 73.2°(0.1), 75.1°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-1705 | 8.33 8.33 8.33
30 30 30
Rb 0.000 0.000 0.000
Pr 0.500 0.500 0.500
Se 0.235 0.235 0.235
Se 0.765 0.765 0.765 |
Below is a description of a material. | The chemical formula is: TbGeRu.
The XRD pattern shows main peaks at: 23.5°(0.12), 34.4°(0.78), 34.8°(1.0), 35.6°(0.3), 39.5°(0.19), 40.5°(0.57), 41.1°(0.1), 42.7°(0.42), 45.4°(0.07), 55.0°(0.16), 56.5°(0.05), 57.9°(0.15), 58.6°(0.2), 66.0°(0.08), 68.9°(0.28), 70.1°(0.18), 73.4°(0.07), 75.5°(0.09), 80.4°(0.09), 87.8°(0... | JVASP-151800 | 4.45 7.05 7.22
90 90 90
Tb 0.250 -0.016 0.809
Tb 0.750 0.516 0.309
Tb 0.750 0.016 0.191
Tb 0.250 0.484 0.691
Ge 0.250 0.798 0.394
Ge 0.750 0.702 0.894
Ge 0.750 0.202 0.606
Ge 0.250 0.298 0.106
Ru 0.250 0.155 0.436
Ru 0.750 0.345 0.936
Ru 0.750 0.845 0.564
Ru 0.250 0.655 0.064 |
Below is a description of a material. | The chemical formula is: MnSiNi2.
The XRD pattern shows main peaks at: 31.4°(0.06), 45.0°(1.0), 65.5°(0.15), 83.0°(0.3).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37179 | 4.03 4.03 4.03
60 60 60
Mn 0.750 0.750 0.750
Si 0.250 0.250 0.250
Ni 0.000 0.000 0.000
Ni 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: DySbPd.
The XRD pattern shows main peaks at: 32.8°(1.0), 39.5°(0.59), 48.1°(0.12), 52.2°(0.29), 63.9°(0.31), 67.3°(0.25), 71.5°(0.1), 84.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-149029 | 4.57 4.57 7.56
90 90 119
Dy 0.000 0.000 0.000
Dy 0.000 0.000 0.500
Sb 0.333 0.667 0.750
Sb 0.667 0.333 0.250
Pd 0.333 0.667 0.250
Pd 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: Y3F.
The XRD pattern shows main peaks at: 14.6°(0.11), 22.3°(0.18), 29.5°(0.37), 30.6°(0.08), 33.4°(1.0), 42.8°(0.27), 52.8°(0.25), 54.9°(0.24), 62.1°(0.08), 70.3°(0.11), 72.4°(0.21), 77.6°(0.08), 87.6°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-185250 | 4.23 4.23 6.75
108 108 90
Y 0.250 0.750 0.500
Y 0.750 0.250 0.500
Y 0.500 0.500 0.000
F -0.000 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: ZrHO.
The XRD pattern shows main peaks at: 22.5°(1.0), 29.0°(0.53), 37.0°(0.51), 41.5°(0.38), 45.9°(0.15), 47.7°(0.49), 55.2°(0.18), 60.1°(0.12), 63.6°(0.19), 65.0°(0.18), 68.1°(0.09), 72.7°(0.15), 78.8°(0.11), 86.1°(0.11).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-135026 | 3.08 3.08 3.95
90 90 90
Zr 0.500 0.500 0.000
H 0.500 0.500 0.500
O 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: DyMoClO4.
The XRD pattern shows main peaks at: 13.5°(0.63), 18.1°(0.55), 24.6°(1.0), 25.8°(0.59), 27.3°(0.11), 28.2°(0.11), 28.9°(0.54), 29.4°(0.62), 30.7°(0.15), 33.7°(0.12), 34.8°(0.41), 35.9°(0.3), 41.6°(0.21), 43.2°(0.15), 46.0°(0.51), 46.4°(0.24), 47.0°(0.22), 50.3°(0.41), 59.1°(0.15), 59.... | JVASP-57345 | 6.28 6.28 6.85
75 75 70
Dy 0.778 0.778 0.109
Dy 0.222 0.222 0.891
Mo 0.362 0.362 0.270
Mo 0.638 0.638 0.730
Cl 0.009 0.009 0.238
Cl 0.991 0.991 0.762
O 0.490 0.110 0.154
O 0.110 0.490 0.154
O 0.295 0.295 0.536
O 0.890 0.510 0.846
O 0.705 0.705 0.464
O 0.510 0.890 0.846
O 0.542 0.542 0.201
O 0.458 0.458 0.799 |
Below is a description of a material. | The chemical formula is: Co2As.
The XRD pattern shows main peaks at: 29.8°(0.1), 30.6°(0.09), 39.4°(1.0), 43.2°(0.96), 46.2°(0.35), 51.8°(0.35), 52.9°(0.43), 53.4°(0.43), 71.9°(0.17), 77.1°(0.25), 86.1°(0.3), 89.4°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-62492 | 6.00 6.00 3.53
90 90 120
Co 0.743 0.743 0.000
Co 0.257 0.000 0.000
Co 0.000 0.257 0.000
Co 0.401 0.401 0.500
Co 0.599 1.000 0.500
Co 0.000 0.600 0.500
As 0.333 0.667 0.000
As 0.667 0.333 0.000
As -0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: HfTaN2.
The XRD pattern shows main peaks at: 34.7°(1.0), 40.3°(0.73), 58.3°(0.41), 69.7°(0.39), 73.2°(0.12), 87.1°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-101188 | 5.47 5.47 5.47
33 33 33
Hf 0.000 0.000 0.000
Ta 0.500 0.500 0.500
N 0.250 0.250 0.250
N 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Be2Co.
The XRD pattern shows main peaks at: 24.3°(0.72), 36.4°(1.0), 49.1°(0.21), 49.9°(0.1), 51.2°(0.67), 55.6°(0.18), 72.1°(0.11), 72.7°(0.08), 74.3°(0.11), 77.4°(0.1), 83.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-104756 | 4.10 4.10 2.62
71 71 37
Be 0.336 0.336 0.664
Be 0.664 0.664 0.336
Co 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Mg6CdGa.
The XRD pattern shows main peaks at: 16.7°(0.37), 17.7°(0.32), 24.4°(0.3), 27.7°(0.11), 32.5°(0.32), 33.0°(0.13), 33.7°(0.17), 35.9°(0.34), 37.2°(1.0), 38.3°(0.43), 39.8°(0.09), 47.9°(0.1), 49.2°(0.18), 50.0°(0.1), 59.5°(0.15), 65.4°(0.17), 66.1°(0.08), 69.3°(0.09), 70.9°(0.14), 71.5°(... | JVASP-92920 | 6.22 6.45 5.01
90 90 121
Mg 0.672 0.336 0.250
Mg 0.672 0.836 0.250
Mg 0.327 0.160 0.750
Mg 0.327 0.667 0.750
Mg 0.832 0.166 0.750
Mg 0.834 0.667 0.750
Cd 0.171 0.335 0.250
Ga 0.166 0.833 0.250 |
Below is a description of a material. | The chemical formula is: Be2InTc.
The XRD pattern shows main peaks at: 28.7°(1.0), 31.7°(0.4), 41.1°(0.44), 43.3°(0.79), 52.8°(0.38), 59.5°(0.15), 67.4°(0.15), 69.0°(0.16), 73.8°(0.14), 76.4°(0.27), 81.0°(0.11), 89.1°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-68426 | 3.11 3.11 5.64
90 90 90
Be 0.000 0.000 0.681
Be 0.000 0.000 0.319
In 0.500 0.500 0.000
Tc 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: TeW2S3.
The XRD pattern shows main peaks at: 3.4°(0.57), 6.8°(0.1), 13.6°(1.0), 17.0°(0.1), 31.5°(0.36), 32.3°(0.25), 34.5°(0.17), 36.0°(0.11), 56.1°(0.25), 58.0°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28830 | 3.28 3.28 26.02
90 89 119
Te 0.334 0.667 0.825
Te 0.334 0.667 0.676
W 0.334 0.668 0.013
W 0.333 0.666 0.489
W 0.666 0.332 0.251
W 0.667 0.334 0.751
S 0.333 0.666 0.310
S 0.667 0.334 -0.047
S 0.666 0.333 0.430
S 0.667 0.334 0.072
S 0.666 0.333 0.548
S 0.333 0.666 0.191 |
Below is a description of a material. | The chemical formula is: RbAsO.
The XRD pattern shows main peaks at: 24.3°(0.34), 25.9°(1.0), 35.8°(0.49), 36.9°(0.42), 44.7°(0.26), 45.5°(0.13), 53.2°(0.19), 57.0°(0.08), 59.3°(0.11), 60.1°(0.18), 63.6°(0.08), 65.8°(0.17), 69.8°(0.06), 72.6°(0.07), 75.8°(0.09), 81.7°(0.06).
Generate atomic structure description with l... | JVASP-139702 | 3.44 3.44 7.33
90 90 90
Rb 0.000 0.000 0.582
As 0.000 0.000 0.017
O 0.000 0.000 0.249 |
Below is a description of a material. | The chemical formula is: Rb2U2O5.
The XRD pattern shows main peaks at: 19.9°(0.17), 20.3°(0.25), 28.6°(1.0), 28.9°(0.44), 35.3°(0.06), 40.4°(0.13), 41.3°(0.23), 45.6°(0.06), 46.3°(0.09), 50.4°(0.18), 51.0°(0.39), 59.2°(0.16), 59.9°(0.08), 67.8°(0.12), 74.7°(0.08), 82.0°(0.1), 82.5°(0.11).
Generate atomic structure desc... | JVASP-40637 | 4.37 4.37 8.93
90 90 90
Rb 0.000 0.000 -0.000
Rb 0.000 0.000 0.500
U 0.500 0.500 0.742
U 0.500 0.500 0.258
O 0.000 0.500 0.764
O 0.000 0.500 0.236
O 0.500 0.500 0.500
O 0.500 0.000 0.764
O 0.500 0.000 0.236 |
Below is a description of a material. | The chemical formula is: NaMn4Be.
The XRD pattern shows main peaks at: 23.1°(1.0), 45.1°(0.99), 47.3°(0.74), 55.1°(0.27), 60.6°(0.17), 73.9°(0.27), 81.8°(0.25), 86.4°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65035 | 4.71 4.71 4.71
60 60 60
Na 0.250 0.250 0.250
Mn 0.123 0.626 0.626
Mn 0.626 0.626 0.626
Mn 0.626 0.123 0.626
Mn 0.626 0.626 0.123
Be 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BeHgSb.
The XRD pattern shows main peaks at: 24.7°(0.33), 31.2°(1.0), 38.0°(0.14), 43.4°(0.28), 45.8°(0.13), 50.6°(0.05), 54.4°(0.23), 59.1°(0.22), 64.4°(0.13), 72.1°(0.18), 79.7°(0.05), 80.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-71257 | 4.17 4.17 4.74
90 90 119
Be 0.000 0.000 0.834
Hg 0.667 0.333 0.333
Sb 0.333 0.667 0.833 |
Below is a description of a material. | The chemical formula is: K4V2O7.
The XRD pattern shows main peaks at: 16.8°(0.1), 19.3°(0.2), 19.8°(0.14), 23.8°(0.08), 25.3°(0.12), 27.6°(0.34), 28.8°(0.62), 30.1°(0.75), 31.5°(0.08), 32.1°(1.0), 34.0°(0.12), 39.1°(0.14), 40.3°(0.62), 48.6°(0.14), 51.9°(0.11), 53.1°(0.27), 57.5°(0.09), 59.6°(0.12), 62.7°(0.09), 67.1°(... | JVASP-121907 | 6.04 6.04 7.21
79 79 61
K 0.675 0.675 0.299
K 0.325 0.325 0.701
K 0.000 0.000 0.500
K 0.000 0.000 0.000
V 0.639 0.639 0.796
V 0.361 0.361 0.204
O 0.789 0.789 0.858
O 0.397 0.846 0.668
O 0.211 0.211 0.142
O 0.154 0.603 0.332
O 0.846 0.397 0.668
O 0.500 0.500 0.000
O 0.603 0.154 0.332 |
Below is a description of a material. | The chemical formula is: Zr2CdH.
The XRD pattern shows main peaks at: 34.8°(1.0), 36.6°(0.22), 42.0°(0.15), 42.3°(0.14), 57.2°(0.12), 61.2°(0.08), 64.8°(0.14), 72.1°(0.11), 72.5°(0.1), 73.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-194911 | 3.03 3.03 7.67
78 78 89
Zr 0.912 0.912 0.800
Zr 0.242 0.242 0.142
Cd 0.575 0.575 0.476
H 0.771 0.771 0.083 |
Below is a description of a material. | The chemical formula is: OsO2.
The XRD pattern shows main peaks at: 27.9°(1.0), 34.2°(0.99), 39.9°(0.3), 53.5°(0.7), 57.1°(0.09), 57.7°(0.15), 64.8°(0.19), 65.3°(0.17), 68.8°(0.2), 72.0°(0.11), 82.6°(0.16), 85.6°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-19936 | 4.52 4.52 3.22
90 90 90
Os 0.000 0.000 0.000
Os 0.500 0.500 0.500
O 0.308 0.308 0.000
O 0.808 0.192 0.500
O 0.192 0.808 0.500
O 0.692 0.692 0.000 |
Below is a description of a material. | The chemical formula is: HC3.
The XRD pattern shows main peaks at: 13.3°(0.49), 26.9°(1.0), 44.7°(0.38), 55.4°(0.06), 60.3°(0.11), 77.7°(0.06), 84.0°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-124856 | 2.46 2.46 6.64
90 90 120
H 0.000 0.000 0.000
C 0.000 0.000 0.500
C 0.667 0.333 0.000
C 0.333 0.667 0.500 |
Below is a description of a material. | The chemical formula is: BaNaSc.
The XRD pattern shows main peaks at: 19.0°(0.99), 22.0°(0.12), 31.4°(1.0), 36.9°(0.56), 44.9°(0.19), 49.2°(0.27), 50.6°(0.06), 55.8°(0.41), 59.5°(0.2), 65.4°(0.12), 68.8°(0.19), 74.3°(0.16), 77.6°(0.07), 86.0°(0.11).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-64005 | 5.71 5.71 5.71
60 60 60
Ba 0.750 0.750 0.750
Na 0.000 0.000 0.000
Sc 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Mn4As3.
The XRD pattern shows main peaks at: 28.6°(0.13), 29.4°(0.23), 30.4°(0.24), 31.8°(0.16), 33.1°(0.6), 33.9°(0.77), 35.9°(0.26), 39.6°(0.14), 41.3°(0.87), 42.9°(0.54), 43.2°(0.35), 44.1°(0.35), 45.5°(0.41), 47.2°(0.18), 48.1°(1.0), 51.8°(0.58), 67.3°(0.16), 69.4°(0.26), 71.3°(0.21), 89.7°... | JVASP-58422 | 3.53 6.73 9.38
103 90 105
Mn 0.218 0.436 0.165
Mn 0.782 0.564 0.835
Mn 0.344 0.688 0.551
Mn 0.656 0.312 0.449
Mn 0.432 0.865 0.289
Mn 0.568 0.135 0.711
Mn -0.000 0.000 0.500
Mn 0.000 0.000 0.000
As 0.063 0.126 0.273
As 0.937 0.874 0.727
As 0.187 0.374 0.653
As 0.813 0.626 0.347
As 0.363 0.726 0.021
As 0.637 0.274 0.979 |
Below is a description of a material. | The chemical formula is: ZrRu3C.
The XRD pattern shows main peaks at: 38.0°(1.0), 44.2°(0.59), 64.3°(0.37), 77.2°(0.37), 81.4°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-16317 | 4.10 4.10 4.10
90 90 90
Zr 0.000 0.000 0.000
Ru 0.000 0.500 0.500
Ru 0.500 0.000 0.500
Ru 0.500 0.500 0.000
C 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: H3Os.
The XRD pattern shows main peaks at: 20.1°(1.0), 31.2°(0.34), 31.7°(0.33), 35.0°(0.24), 39.9°(0.17), 40.9°(0.15), 41.5°(0.15), 42.5°(0.13), 43.6°(0.13), 47.4°(0.13), 47.9°(0.1), 48.4°(0.1), 53.6°(0.07), 55.3°(0.06), 56.1°(0.1), 57.1°(0.06), 58.1°(0.06), 61.7°(0.06), 72.9°(0.06), 76.5°(0.0... | JVASP-114412 | 5.20 2.57 5.45
120 112 117
H 0.250 0.060 0.889
H 0.552 0.052 0.623
H 0.792 0.558 0.352
Os 0.401 0.556 0.756 |
Below is a description of a material. | The chemical formula is: YbSmAg2.
The XRD pattern shows main peaks at: 34.9°(1.0), 50.2°(0.17), 62.6°(0.33), 73.7°(0.11), 84.2°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-169765 | 5.14 5.14 5.14
60 60 60
Yb 0.750 0.750 0.750
Sm 0.250 0.250 0.250
Ag 0.500 0.500 0.500
Ag -0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: RbTlBr.
The XRD pattern shows main peaks at: 17.0°(0.31), 23.4°(0.57), 29.1°(0.19), 29.8°(0.87), 38.2°(1.0), 47.9°(0.09), 52.8°(0.2), 57.4°(0.3), 58.5°(0.28), 61.8°(0.12), 67.0°(0.19), 74.0°(0.13), 81.8°(0.11), 82.8°(0.1).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-114660 | 6.01 6.01 3.80
90 90 120
Rb 0.333 0.667 0.000
Tl 0.667 0.333 0.000
Br 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: ZrTi2O.
The XRD pattern shows main peaks at: 22.4°(0.12), 34.8°(1.0), 39.3°(0.9), 53.5°(0.29), 54.2°(0.08), 57.3°(0.06), 68.3°(0.24), 69.0°(0.2), 71.2°(0.14), 84.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18436 | 4.59 4.59 6.77
90 90 119
Zr 0.000 0.000 0.500
Zr 0.000 0.000 0.000
Ti 0.667 0.333 0.717
Ti 0.333 0.667 0.283
Ti 0.333 0.667 0.717
Ti 0.667 0.333 0.283
O 0.333 0.667 0.000
O 0.667 0.333 0.000 |
Below is a description of a material. | The chemical formula is: SrLiBi.
The XRD pattern shows main peaks at: 21.7°(0.11), 23.5°(1.0), 29.7°(0.1), 30.3°(0.68), 34.5°(0.07), 36.2°(0.39), 36.6°(0.24), 39.2°(0.27), 42.6°(0.12), 43.9°(0.2), 44.3°(0.1), 47.7°(0.08), 48.1°(0.14), 54.6°(0.1), 57.7°(0.14), 58.5°(0.21), 61.6°(0.08), 62.0°(0.09), 63.7°(0.07), 82.6°(0.... | JVASP-13111 | 4.91 8.18 8.62
90 90 90
Sr 0.750 0.496 0.708
Sr 0.250 0.504 0.292
Sr 0.750 0.996 0.792
Sr 0.250 0.004 0.208
Li 0.750 0.340 0.076
Li 0.250 0.660 0.924
Li 0.750 0.840 0.424
Li 0.250 0.160 0.576
Bi 0.750 0.724 0.094
Bi 0.250 0.276 0.906
Bi 0.750 0.224 0.406
Bi 0.250 0.776 0.594 |
Below is a description of a material. | The chemical formula is: NaReAs.
The XRD pattern shows main peaks at: 24.6°(0.38), 28.5°(0.95), 40.7°(1.0), 48.2°(0.19), 50.5°(0.25), 59.0°(0.17), 64.9°(0.08), 66.8°(0.34), 74.1°(0.32), 79.5°(0.06), 88.2°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-75517 | 4.43 4.43 4.43
60 60 60
Na 0.750 0.750 0.750
Re 0.000 0.000 0.000
As 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: ScIO2.
The XRD pattern shows main peaks at: 12.4°(0.39), 24.8°(0.52), 29.0°(0.16), 31.6°(1.0), 38.5°(0.31), 41.4°(0.4), 43.4°(0.09), 48.2°(0.34), 48.9°(0.35), 51.0°(0.09), 60.0°(0.12), 66.0°(0.13), 67.7°(0.16), 69.4°(0.2), 72.8°(0.08), 73.6°(0.09), 80.4°(0.15), 82.6°(0.08).
Generate atomic stru... | JVASP-115117 | 3.08 3.08 7.17
90 90 90
Sc 0.500 0.500 0.577
I 0.000 0.000 0.060
O 0.000 0.000 0.534
O 0.500 0.500 0.839 |
Below is a description of a material. | The chemical formula is: LiCoF.
The XRD pattern shows main peaks at: 14.9°(1.0), 30.0°(0.19), 35.4°(0.66), 38.6°(0.36), 45.7°(0.14), 47.1°(0.19), 50.9°(0.22), 53.3°(0.13), 59.1°(0.23), 60.2°(0.09), 70.8°(0.13), 73.8°(0.06), 74.8°(0.05), 85.6°(0.08), 87.5°(0.06).
Generate atomic structure description with lattice length... | JVASP-115929 | 2.54 2.54 5.95
90 90 90
Li 0.000 0.000 0.715
Co 0.000 0.000 0.308
F 0.000 0.000 -0.009 |
Below is a description of a material. | The chemical formula is: Li2CuGe.
The XRD pattern shows main peaks at: 25.9°(1.0), 43.0°(0.91), 50.9°(0.32), 62.4°(0.06), 68.8°(0.09), 78.8°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-167127 | 4.21 15.16 7.28
16 54 56
Li 0.812 0.875 0.438
Li 0.812 0.375 -0.063
Li 0.063 0.375 0.188
Li 0.063 0.875 0.687
Cu 0.562 0.375 0.688
Cu 0.562 0.875 0.188
Ge 0.313 0.375 0.437
Ge 0.313 0.875 0.937 |
Below is a description of a material. | The chemical formula is: LiCeHg2.
The XRD pattern shows main peaks at: 21.3°(0.14), 24.6°(0.26), 35.1°(1.0), 43.4°(0.08), 50.5°(0.18), 63.0°(0.37), 74.2°(0.12), 84.8°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-173622 | 5.11 5.11 5.11
60 60 60
Li 0.750 0.750 0.750
Ce 0.250 0.250 0.250
Hg -0.000 -0.000 0.000
Hg 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Yb3Mg.
The XRD pattern shows main peaks at: 17.3°(0.22), 24.6°(0.2), 30.3°(1.0), 35.1°(0.55), 39.4°(0.12), 43.3°(0.09), 50.4°(0.37), 53.7°(0.06), 60.0°(0.45), 62.9°(0.14), 74.1°(0.06), 82.1°(0.2), 84.7°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-128349 | 5.12 5.12 5.12
90 90 90
Yb 0.000 0.500 0.500
Yb 0.500 0.000 0.500
Yb 0.500 0.500 0.000
Mg 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Bi2Te3.
The XRD pattern shows main peaks at: 9.4°(0.09), 27.5°(1.0), 39.4°(0.45), 48.8°(0.2), 56.8°(0.14), 64.4°(0.19), 71.4°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86705 | 9.77 9.77 9.77
27 27 27
Bi 0.194 0.194 0.194
Bi 0.596 0.596 0.596
Te 0.995 0.995 0.995
Te 0.395 0.395 0.395
Te 0.795 0.795 0.795 |
Below is a description of a material. | The chemical formula is: Sr2AsAu.
The XRD pattern shows main peaks at: 20.2°(0.15), 23.4°(0.06), 33.3°(1.0), 47.8°(0.17), 59.6°(0.35), 70.0°(0.12), 79.8°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-100068 | 5.38 5.38 5.38
60 60 60
Sr 0.250 0.250 0.250
Sr 0.750 0.750 0.750
As 0.500 0.500 0.500
Au 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Mo3WSe4S4.
The XRD pattern shows main peaks at: 2.6°(1.0), 5.3°(0.37), 7.9°(0.08), 13.2°(0.14), 31.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28616 | 3.26 3.26 33.46
89 90 120
Mo 0.333 0.667 0.088
Mo 0.333 0.667 0.471
Mo 0.667 0.333 0.280
W 0.667 0.333 0.664
Se 0.667 0.333 0.037
Se 0.667 0.333 0.421
Se 0.667 0.333 0.139
Se 0.667 0.333 0.522
S 0.334 0.667 0.326
S 0.333 0.667 0.710
S 0.334 0.667 0.233
S 0.333 0.667 0.617 |
Below is a description of a material. | The chemical formula is: AuBr2.
The XRD pattern shows main peaks at: 12.9°(1.0), 23.4°(0.95), 27.0°(0.49), 35.4°(0.68), 36.0°(0.44), 39.4°(0.1), 42.8°(0.76), 46.3°(0.16), 47.8°(0.14), 48.3°(0.14), 52.6°(0.1), 53.4°(0.1), 54.3°(0.19), 55.7°(0.12), 56.1°(0.1), 59.1°(0.14), 60.8°(0.27), 79.7°(0.13), 85.6°(0.11), 86.4°(0.1... | JVASP-135706 | 3.77 3.81 6.86
90 90 90
Au 0.467 0.000 0.000
Br -0.033 0.000 0.741
Br -0.033 0.000 0.259 |
Below is a description of a material. | The chemical formula is: CaBe2Fe.
The XRD pattern shows main peaks at: 25.6°(1.0), 40.4°(0.88), 42.9°(0.23), 46.2°(0.29), 48.7°(0.11), 53.5°(0.22), 64.9°(0.12), 67.4°(0.08), 69.3°(0.15), 81.6°(0.2), 85.2°(0.11), 87.4°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-74500 | 4.66 4.66 4.66
130 130 73
Ca 0.500 0.500 0.000
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500
Fe 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: Li3Mn3CoO8.
The XRD pattern shows main peaks at: 18.5°(1.0), 37.2°(0.37), 38.8°(0.1), 44.8°(0.72), 48.9°(0.12), 58.7°(0.15), 64.4°(0.18), 66.1°(0.18), 69.3°(0.14), 83.4°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-47039 | 5.66 5.79 5.66
119 120 60
Li -0.000 0.500 0.000
Li 0.000 0.500 0.500
Li 0.500 0.500 0.000
Mn 0.000 0.000 0.500
Mn 0.500 -0.000 0.000
Mn 0.500 0.000 0.500
Co 0.000 0.000 0.000
O 0.257 0.217 0.237
O 0.257 0.228 0.743
O 0.763 0.217 0.237
O 0.763 0.217 0.743
O 0.237 0.783 0.257
O 0.237 0.783 0.763
O 0.743 0.772 0.257
O 0.7... |
Below is a description of a material. | The chemical formula is: NaNi2O3.
The XRD pattern shows main peaks at: 11.6°(0.55), 23.4°(0.1), 34.9°(0.07), 35.4°(0.19), 36.9°(0.47), 42.4°(1.0), 50.5°(0.08), 60.5°(0.27), 62.5°(0.26), 72.1°(0.12), 74.0°(0.12), 74.9°(0.06), 78.5°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-48431 | 2.97 2.97 7.61
90 90 120
Na 0.000 0.000 0.500
Ni 0.667 0.333 0.837
Ni 0.333 0.667 0.163
O 0.667 0.333 0.291
O 0.000 0.000 0.000
O 0.333 0.667 0.709 |
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