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: BeAs2.
The XRD pattern shows main peaks at: 16.3°(0.11), 29.5°(1.0), 31.0°(0.37), 32.9°(0.26), 40.3°(0.2), 48.9°(0.23), 51.4°(0.28), 53.9°(0.14), 60.4°(0.12), 62.4°(0.15), 73.8°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-114600 | 3.56 3.56 6.81
121 89 120
Be 0.927 0.033 0.983
As 0.739 0.658 0.203
As 0.449 0.075 0.763 |
Below is a description of a material. | The chemical formula is: La2TiCoO6.
The XRD pattern shows main peaks at: 22.7°(0.16), 32.4°(1.0), 39.9°(0.17), 46.4°(0.21), 57.7°(0.31), 67.8°(0.13), 77.0°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-170153 | 5.54 5.54 7.80
90 90 90
La 0.005 0.467 0.251
La 0.995 0.533 0.749
La 0.495 0.967 0.249
La 0.505 0.033 0.751
Ti -0.000 -0.000 0.000
Ti 0.500 0.500 0.500
Co -0.000 -0.000 0.500
Co 0.500 0.500 0.000
O 0.212 0.718 0.037
O 0.788 0.282 0.963
O 0.288 0.218 0.463
O 0.712 0.782 0.537
O 0.930 0.012 0.248
O 0.070 0.988 0.752
O 0.... |
Below is a description of a material. | The chemical formula is: Ba2ErGaSe5.
The XRD pattern shows main peaks at: 10.2°(0.1), 13.9°(0.12), 19.2°(0.24), 20.5°(0.17), 25.2°(0.17), 28.1°(1.0), 29.4°(0.6), 30.4°(0.88), 30.8°(0.42), 31.8°(0.24), 34.1°(0.28), 35.3°(0.45), 39.0°(0.09), 41.1°(0.45), 41.6°(0.74), 42.6°(0.14), 46.2°(0.13), 51.2°(0.13), 52.1°(0.31), 52... | JVASP-141677 | 7.35 8.68 9.46
103 103 107
Ba 0.635 0.979 0.288
Ba 0.365 0.021 0.712
Ba 0.347 0.512 0.709
Ba 0.653 0.488 0.291
Er 0.998 0.730 0.999
Er 0.002 0.270 0.001
Ga 0.805 0.872 0.687
Ga 0.195 0.128 0.313
Se 0.293 0.588 0.056
Se 0.707 0.412 0.944
Se 0.286 0.090 0.070
Se 0.714 0.910 0.930
Se 0.986 0.678 0.686
Se 0.984 0.158 0.688... |
Below is a description of a material. | The chemical formula is: HfO2.
The XRD pattern shows main peaks at: 30.3°(0.5), 32.0°(1.0), 34.4°(0.98), 44.8°(0.48), 50.4°(0.29), 53.2°(0.14), 55.5°(0.16), 56.8°(0.11), 57.3°(0.25), 58.9°(0.26), 61.1°(0.29), 65.5°(0.32), 66.9°(0.11), 67.5°(0.06), 75.7°(0.07), 81.6°(0.13), 83.9°(0.16), 88.8°(0.09).
Generate atomic stru... | JVASP-9174 | 3.31 5.55 6.48
90 90 90
Hf 0.250 0.253 0.610
Hf 0.750 0.747 0.390
Hf 0.250 0.753 0.890
Hf 0.750 0.247 0.110
O 0.750 0.477 0.840
O 0.250 0.523 0.160
O 0.750 0.977 0.660
O 0.250 0.023 0.340
O 0.750 0.360 0.425
O 0.250 0.640 0.575
O 0.750 0.860 0.075
O 0.250 0.140 0.925 |
Below is a description of a material. | The chemical formula is: TeI.
The XRD pattern shows main peaks at: 18.7°(0.11), 22.2°(0.17), 22.7°(0.07), 24.7°(0.11), 27.6°(1.0), 28.2°(0.4), 29.3°(0.11), 30.4°(0.13), 32.1°(0.12), 35.9°(0.4), 42.7°(0.33), 43.4°(0.3), 47.6°(0.07), 50.1°(0.09), 51.1°(0.08), 51.9°(0.15), 52.5°(0.08), 56.9°(0.08), 69.1°(0.07), 69.9°(0.07... | JVASP-86860 | 4.24 8.11 9.74
85 77 74
Te 0.700 0.417 0.184
Te 0.081 0.680 0.159
Te 0.919 0.320 0.841
Te 0.300 0.583 0.816
I 0.654 0.881 0.811
I 0.107 0.231 0.555
I 0.893 0.769 0.445
I 0.346 0.119 0.189 |
Below is a description of a material. | The chemical formula is: Pr3Tm.
The XRD pattern shows main peaks at: 28.2°(0.22), 30.4°(0.26), 32.1°(1.0), 41.9°(0.17), 49.8°(0.2), 55.0°(0.2), 59.5°(0.23), 60.5°(0.17), 77.4°(0.08), 84.5°(0.09), 88.6°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-100752 | 7.32 7.32 5.89
90 90 120
Pr 0.168 0.337 0.250
Pr 0.663 0.832 0.250
Pr 0.168 0.832 0.250
Pr 0.832 0.663 0.750
Pr 0.337 0.168 0.750
Pr 0.832 0.168 0.750
Tm 0.333 0.667 0.750
Tm 0.667 0.333 0.250 |
Below is a description of a material. | The chemical formula is: Ba2YCu3PbO7.
The XRD pattern shows main peaks at: 6.2°(0.07), 12.5°(0.07), 18.8°(0.05), 23.2°(0.15), 25.1°(0.13), 27.9°(0.23), 32.0°(0.91), 32.7°(1.0), 41.5°(0.12), 41.8°(0.11), 46.9°(0.34), 58.1°(0.28), 68.5°(0.15), 77.8°(0.1).
Generate atomic structure description with lattice lengths, angles... | JVASP-170769 | 3.87 3.88 14.43
82 82 90
Ba 0.431 0.438 0.139
Ba 0.689 0.672 0.622
Y 0.560 0.555 0.882
Cu 0.848 0.828 0.305
Cu 0.003 0.004 0.995
Cu 0.116 0.106 0.769
Pb 0.287 0.286 0.426
O 0.009 0.509 0.984
O 0.509 0.009 0.983
O 0.110 0.601 0.781
O 0.609 0.101 0.782
O 0.210 0.188 0.581
O 0.911 0.931 0.178
O 0.784 0.689 0.433 |
Below is a description of a material. | The chemical formula is: MgI.
The XRD pattern shows main peaks at: 23.8°(0.78), 27.6°(1.0), 39.4°(0.73), 46.6°(0.39), 48.8°(0.28), 57.0°(0.11), 62.7°(0.15), 64.5°(0.31), 71.5°(0.24), 76.6°(0.1), 84.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-135418 | 4.57 4.57 6.47
90 90 90
Mg 0.000 0.000 0.250
Mg 0.500 0.500 0.750
I 0.000 0.000 0.750
I 0.500 0.500 0.250 |
Below is a description of a material. | The chemical formula is: ZrCoSi.
The XRD pattern shows main peaks at: 26.2°(0.22), 27.5°(0.13), 36.1°(0.15), 37.0°(0.78), 37.5°(0.33), 38.3°(1.0), 40.4°(0.28), 43.7°(0.27), 44.7°(0.44), 46.9°(0.38), 61.5°(0.15), 62.9°(0.09), 63.5°(0.24), 66.1°(0.13), 67.2°(0.11), 73.0°(0.26), 80.5°(0.08), 81.3°(0.1), 82.0°(0.08), 86.0°... | JVASP-111607 | 3.87 6.49 7.13
90 90 90
Zr 0.250 0.006 0.306
Zr 0.250 0.506 0.194
Zr 0.750 0.994 0.694
Zr 0.750 0.494 0.806
Co 0.250 0.145 0.930
Co 0.250 0.645 0.570
Co 0.750 0.855 0.070
Co 0.750 0.355 0.430
Si 0.250 0.283 0.603
Si 0.250 0.783 0.897
Si 0.750 0.717 0.397
Si 0.750 0.217 0.103 |
Below is a description of a material. | The chemical formula is: LiNiO2.
The XRD pattern shows main peaks at: 17.9°(1.0), 34.1°(0.1), 36.1°(0.16), 38.0°(0.24), 40.2°(0.08), 40.9°(0.33), 49.3°(0.11), 51.5°(0.08), 52.7°(0.19), 62.3°(0.12), 66.2°(0.1), 67.3°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-8644 | 2.82 2.99 4.96
92 90 118
Li 0.663 0.328 0.597
Ni 0.995 0.990 0.029
O 0.350 0.700 0.802
O 0.658 0.316 0.221 |
Below is a description of a material. | The chemical formula is: Tl2RhI6.
The XRD pattern shows main peaks at: 14.0°(0.08), 23.0°(0.15), 28.3°(1.0), 32.8°(0.72), 47.0°(0.53), 55.8°(0.44), 58.5°(0.19), 68.7°(0.09), 75.9°(0.09), 78.2°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-155314 | 7.73 7.73 7.73
120 120 60
Tl 0.750 0.750 0.250
Tl 0.250 0.250 0.750
Rh 0.000 0.000 0.000
I 0.245 0.245 0.245
I 0.755 0.245 0.245
I 0.245 0.755 0.245
I 0.755 0.245 0.755
I 0.245 0.755 0.755
I 0.755 0.755 0.755 |
Below is a description of a material. | The chemical formula is: LiPbAu2.
The XRD pattern shows main peaks at: 9.2°(1.0), 10.0°(0.06), 10.6°(0.4), 15.0°(0.19), 17.6°(0.27), 18.4°(0.24), 21.3°(0.08), 23.2°(0.14), 26.1°(0.11), 27.7°(0.18), 32.1°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-81597 | 10.48 11.51 11.51
61 62 62
Li 0.000 0.000 0.000
Pb 0.500 -0.000 -0.000
Au 0.762 0.000 0.000
Au 0.238 1.000 1.000 |
Below is a description of a material. | The chemical formula is: BeGa2Pd2.
The XRD pattern shows main peaks at: 13.8°(0.22), 26.4°(1.0), 33.1°(0.12), 39.0°(0.58), 42.3°(0.24), 43.8°(0.4), 46.3°(0.69), 52.3°(0.35), 57.5°(0.05), 59.5°(0.2), 69.4°(0.21), 70.5°(0.2), 71.5°(0.06), 77.1°(0.11), 81.4°(0.07).
Generate atomic structure description with lattice length... | JVASP-69482 | 6.87 6.87 6.87
150 150 42
Be 0.000 0.000 0.000
Ga 0.750 0.250 0.500
Ga 0.250 0.750 0.500
Pd 0.601 0.601 -0.000
Pd 0.399 0.399 0.000 |
Below is a description of a material. | The chemical formula is: Sb5Xe.
The XRD pattern shows main peaks at: 5.8°(0.4), 17.6°(0.08), 23.5°(0.08), 27.7°(1.0), 30.8°(0.33), 34.6°(0.2), 39.1°(0.32), 44.1°(0.36), 50.6°(0.06), 52.9°(0.16), 54.7°(0.06), 60.4°(0.09), 71.3°(0.12), 77.7°(0.08), 81.1°(0.06).
Generate atomic structure description with lattice lengths, ... | JVASP-124713 | 4.11 4.11 15.13
90 90 120
Sb 0.667 0.333 0.010
Sb 0.667 0.333 0.607
Sb 0.333 0.667 0.490
Sb 0.333 0.667 0.892
Sb 0.000 0.000 0.750
Xe 0.000 0.000 0.250 |
Below is a description of a material. | The chemical formula is: CoW3.
The XRD pattern shows main peaks at: 22.8°(0.12), 32.5°(0.1), 40.1°(1.0), 46.6°(0.48), 52.5°(0.06), 68.1°(0.3), 82.0°(0.37), 86.5°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-100155 | 3.90 3.90 3.90
90 90 90
Co 0.000 0.000 0.000
W 0.000 0.500 0.500
W 0.500 0.000 0.500
W 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: HfTi2CdC.
The XRD pattern shows main peaks at: 19.9°(0.26), 20.9°(0.07), 29.7°(0.25), 36.0°(1.0), 40.4°(0.2), 42.5°(0.33), 47.3°(0.12), 50.9°(0.12), 60.0°(0.24), 61.6°(0.12), 70.5°(0.12), 73.4°(0.22), 76.3°(0.12), 83.9°(0.06).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-192701 | 4.26 4.26 4.47
90 90 90
C 0.000 0.000 -0.000
Ti 0.000 0.500 0.000
Ti 0.500 0.000 -0.000
Hf 0.000 0.000 0.500
Cd 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: BaZn2Si2.
The XRD pattern shows main peaks at: 21.4°(0.21), 32.9°(1.0), 35.2°(0.09), 39.6°(0.31), 45.4°(0.06), 48.9°(0.09), 52.4°(0.14), 54.0°(0.11), 57.2°(0.09), 61.7°(0.1), 64.7°(0.08), 67.6°(0.2), 87.8°(0.06), 89.1°(0.07).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-92711 | 4.55 4.55 6.03
112 112 90
Ba 0.000 0.000 0.000
Zn 0.250 0.750 0.500
Zn 0.750 0.250 0.500
Si 0.621 0.621 0.241
Si 0.379 0.379 0.759 |
Below is a description of a material. | The chemical formula is: RbBiS2.
The XRD pattern shows main peaks at: 11.5°(0.4), 23.2°(0.24), 25.0°(0.13), 25.8°(0.49), 29.2°(1.0), 37.0°(0.1), 40.0°(0.36), 43.4°(0.34), 46.8°(0.14), 47.4°(0.07), 49.8°(0.19), 51.2°(0.09), 53.1°(0.17), 60.5°(0.12), 66.2°(0.15).
Generate atomic structure description with lattice lengths... | JVASP-2071 | 8.05 8.05 8.05
30 30 30
Rb 0.500 0.500 0.500
Bi 0.000 0.000 0.000
S 0.265 0.265 0.265
S 0.735 0.735 0.735 |
Below is a description of a material. | The chemical formula is: LiCaAg.
The XRD pattern shows main peaks at: 22.5°(0.7), 32.1°(1.0), 39.4°(0.41), 45.9°(0.22), 51.7°(0.31), 62.2°(0.2), 66.9°(0.24), 71.5°(0.07), 76.4°(0.08), 89.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-181156 | 4.57 4.57 3.94
90 90 120
Li 0.667 0.333 0.500
Ca -0.000 -0.000 -0.000
Ag 0.333 0.667 0.500 |
Below is a description of a material. | The chemical formula is: Ba2GeTe2Se2.
The XRD pattern shows main peaks at: 15.8°(0.07), 24.6°(0.44), 26.8°(0.84), 27.8°(0.35), 29.5°(1.0), 31.9°(0.68), 35.3°(0.35), 38.7°(0.4), 39.8°(0.2), 44.8°(0.09), 45.3°(0.08), 46.4°(0.4), 48.3°(0.2), 50.4°(0.53), 53.4°(0.19), 54.1°(0.08), 56.7°(0.12), 58.0°(0.2), 62.8°(0.16), 65.3... | JVASP-85234 | 7.24 7.52 9.30
108 90 90
Ba 0.250 0.225 0.055
Ba 0.250 0.224 0.557
Ba 0.750 0.776 0.443
Ba 0.750 0.775 0.945
Ge 0.250 0.783 0.696
Ge 0.750 0.217 0.304
Te 0.250 0.610 0.901
Te 0.250 0.610 0.405
Te 0.750 0.390 0.595
Te 0.750 0.390 0.099
Se 0.505 -0.004 0.751
Se 0.005 0.004 0.249
Se 0.495 0.004 0.249
Se 0.995 -0.004 0.751 |
Below is a description of a material. | The chemical formula is: SmGe2Ru2.
The XRD pattern shows main peaks at: 17.8°(0.06), 29.5°(0.06), 34.1°(0.6), 34.7°(1.0), 36.0°(0.08), 42.2°(0.65), 47.2°(0.15), 50.5°(0.16), 55.4°(0.32), 61.2°(0.2), 63.9°(0.22), 72.3°(0.24), 76.4°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-18011 | 4.28 4.28 5.83
111 111 90
Sm 0.000 0.000 0.000
Ge 0.631 0.631 0.262
Ge 0.369 0.369 0.738
Ru 0.750 0.250 0.500
Ru 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: PmDy3.
The XRD pattern shows main peaks at: 28.8°(0.24), 31.6°(0.25), 32.9°(1.0), 43.3°(0.16), 51.0°(0.2), 57.2°(0.2), 61.3°(0.22), 62.1°(0.15), 80.1°(0.08), 88.0°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-99834 | 7.16 7.16 5.66
90 90 120
Pm 0.667 0.333 0.250
Pm 0.333 0.667 0.750
Dy 0.834 0.166 0.750
Dy 0.332 0.166 0.750
Dy 0.834 0.668 0.750
Dy 0.166 0.834 0.250
Dy 0.668 0.834 0.250
Dy 0.166 0.332 0.250 |
Below is a description of a material. | The chemical formula is: GaNiSn.
The XRD pattern shows main peaks at: 25.7°(0.25), 29.8°(0.32), 42.6°(1.0), 50.4°(0.11), 52.9°(0.09), 61.9°(0.15), 70.1°(0.12), 78.0°(0.34).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-161060 | 4.24 4.24 4.24
60 60 60
Ga 0.250 0.250 0.250
Ni 0.000 0.000 0.000
Sn 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: YGe2Ir.
The XRD pattern shows main peaks at: 10.9°(0.2), 19.9°(0.3), 21.5°(0.28), 22.0°(0.13), 26.6°(0.22), 29.8°(0.12), 33.5°(1.0), 34.8°(0.51), 38.5°(0.13), 39.1°(0.37), 40.5°(0.24), 42.2°(0.43), 44.6°(0.13), 46.3°(0.16), 49.2°(0.38), 55.5°(0.1), 58.9°(0.23), 59.9°(0.14), 69.2°(0.22), 71.6°(0... | JVASP-154712 | 9.47 9.47 9.47
153 123 62
Y 0.739 0.000 0.739
Y 0.261 -0.000 0.261
Y 0.705 0.205 0.500
Y 0.295 0.795 0.500
Ge 0.077 0.577 0.500
Ge 0.923 0.423 0.500
Ge 0.577 0.577 0.000
Ge 0.423 0.423 0.000
Ge 0.952 0.799 0.153
Ge 0.353 0.201 0.153
Ge 0.647 0.799 0.847
Ge 0.048 0.201 0.847
Ir 0.896 0.645 0.251
Ir 0.605 0.355 0.251
Ir ... |
Below is a description of a material. | The chemical formula is: Sr2ZrCrO6.
The XRD pattern shows main peaks at: 31.7°(1.0), 39.1°(0.07), 45.5°(0.39), 56.5°(0.38), 66.3°(0.23), 75.4°(0.17), 84.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-150564 | 5.64 5.64 5.64
60 60 60
Sr 0.750 0.750 0.750
Sr 0.250 0.250 0.250
Zr 0.500 0.500 0.500
Cr 0.000 0.000 0.000
O 0.240 0.760 0.240
O 0.760 0.240 0.760
O 0.760 0.240 0.240
O 0.240 0.760 0.760
O 0.760 0.760 0.240
O 0.240 0.240 0.760 |
Below is a description of a material. | The chemical formula is: BaNa2Pt.
The XRD pattern shows main peaks at: 13.6°(0.09), 21.0°(1.0), 27.5°(0.29), 29.9°(0.78), 34.9°(0.86), 41.0°(0.36), 42.8°(0.28), 48.1°(0.23), 51.6°(0.21), 56.3°(0.49), 61.2°(0.15), 62.1°(0.1), 65.4°(0.12), 69.2°(0.09), 70.4°(0.13), 73.2°(0.11), 73.6°(0.09), 77.2°(0.12), 77.5°(0.16), 88.7... | JVASP-69113 | 4.23 4.23 6.49
90 90 90
Ba 0.500 0.500 0.500
Na 0.000 0.000 0.811
Na 0.000 0.000 0.189
Pt 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: ZnBiO2.
The XRD pattern shows main peaks at: 14.8°(0.38), 27.6°(0.14), 29.0°(1.0), 29.8°(0.22), 33.8°(0.51), 37.1°(0.18), 44.8°(0.07), 48.1°(0.27), 49.1°(0.24), 50.5°(0.11), 57.1°(0.15), 57.6°(0.22), 58.5°(0.15), 60.0°(0.09), 71.1°(0.08), 77.8°(0.12), 80.3°(0.09), 81.9°(0.11).
Generate atomic s... | JVASP-180386 | 6.39 6.39 6.39
34 34 34
Zn 0.500 0.500 0.500
Bi -0.000 -0.000 -0.000
O 0.397 0.397 0.397
O 0.603 0.603 0.603 |
Below is a description of a material. | The chemical formula is: TmTlO3.
The XRD pattern shows main peaks at: 30.5°(1.0), 31.2°(0.22), 43.0°(0.11), 44.3°(0.17), 50.7°(0.05), 53.7°(0.1), 54.4°(0.14), 55.1°(0.21), 63.4°(0.11), 72.9°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-144500 | 5.73 5.84 8.42
90 90 90
Tm 0.000 0.500 0.000
Tm 0.000 0.500 0.500
Tm 0.500 0.000 0.000
Tm 0.500 0.000 0.500
Tl 0.011 0.954 0.750
Tl 0.489 0.454 0.750
Tl 0.511 0.546 0.250
Tl 0.989 0.046 0.250
O 0.827 0.823 0.070
O 0.673 0.323 0.430
O 0.673 0.323 0.070
O 0.625 0.090 0.750
O 0.375 0.910 0.250
O 0.173 0.177 0.570
O 0.327 ... |
Below is a description of a material. | The chemical formula is: LiVC2O6.
The XRD pattern shows main peaks at: 18.0°(0.47), 22.9°(0.64), 32.8°(1.0), 36.4°(0.1), 37.7°(0.1), 43.0°(0.71), 46.7°(0.14), 48.6°(0.08), 54.2°(0.26), 54.5°(0.19), 61.2°(0.12), 70.0°(0.23), 77.2°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-47678 | 4.65 5.62 4.65
114 60 114
Li 0.000 0.000 0.000
V 0.500 0.500 0.500
C 0.246 0.738 0.246
C 0.754 0.262 0.754
O 0.039 0.262 0.482
O 0.518 0.738 0.259
O 0.259 0.738 0.961
O 0.741 0.262 0.039
O 0.482 0.262 0.741
O 0.961 0.738 0.518 |
Below is a description of a material. | The chemical formula is: LiSnS.
The XRD pattern shows main peaks at: 12.5°(0.88), 24.4°(1.0), 25.1°(0.17), 27.5°(0.64), 34.8°(0.4), 35.3°(0.3), 37.1°(0.3), 38.0°(0.15), 43.4°(0.17), 45.7°(0.34), 50.0°(0.14), 51.8°(0.11), 52.5°(0.21), 56.4°(0.19), 58.0°(0.17), 62.7°(0.13), 63.6°(0.07), 64.5°(0.13), 70.0°(0.19), 79.8°(0.... | JVASP-135368 | 3.65 3.65 7.11
90 90 90
Li 0.000 0.000 0.024
Sn 0.000 0.000 0.649
S 0.000 0.000 0.327 |
Below is a description of a material. | The chemical formula is: BaCdTe2.
The XRD pattern shows main peaks at: 22.8°(0.07), 25.4°(0.5), 26.8°(1.0), 37.3°(0.75), 38.3°(0.4), 43.3°(0.09), 46.5°(0.36), 55.3°(0.14), 59.1°(0.07), 59.7°(0.11), 61.8°(0.17), 62.5°(0.19), 66.6°(0.08), 68.6°(0.24), 70.0°(0.05), 82.8°(0.06), 85.7°(0.07), 87.6°(0.06).
Generate atomic st... | JVASP-182426 | 4.70 4.70 7.01
90 90 90
Ba 0.500 0.500 0.512
Cd 0.000 0.000 0.044
Te 0.000 0.000 0.454
Te 0.500 0.500 -0.000 |
Below is a description of a material. | The chemical formula is: CaPmAg2.
The XRD pattern shows main peaks at: 20.9°(0.14), 34.5°(1.0), 40.7°(0.07), 49.6°(0.17), 61.8°(0.34), 72.8°(0.1), 83.1°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-101391 | 5.20 5.20 5.20
60 60 60
Ca 0.500 0.500 0.500
Pm 0.000 0.000 0.000
Ag 0.250 0.250 0.250
Ag 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: SmAlPd.
The XRD pattern shows main peaks at: 16.9°(0.06), 22.8°(0.15), 26.1°(0.36), 27.7°(0.1), 32.9°(0.57), 34.3°(1.0), 36.7°(0.18), 40.1°(0.41), 42.1°(0.11), 44.9°(0.15), 52.7°(0.1), 53.8°(0.08), 55.6°(0.11), 58.0°(0.07), 61.8°(0.11), 65.4°(0.1), 68.0°(0.06), 68.4°(0.07), 69.2°(0.12), 76.0°(0... | JVASP-151126 | 4.49 7.06 7.82
90 90 90
Sm 0.250 0.032 0.319
Sm 0.750 0.468 0.819
Sm 0.750 0.968 0.681
Sm 0.250 0.532 0.181
Al 0.250 0.147 0.934
Al 0.750 0.353 0.434
Al 0.750 0.853 0.066
Al 0.250 0.647 0.566
Pd 0.250 0.279 0.613
Pd 0.750 0.221 0.113
Pd 0.750 0.721 0.387
Pd 0.250 0.779 0.887 |
Below is a description of a material. | The chemical formula is: CdNi2O4.
The XRD pattern shows main peaks at: 29.5°(0.55), 34.6°(0.51), 35.0°(1.0), 36.5°(0.11), 52.7°(0.17), 55.5°(0.17), 56.2°(0.33), 61.3°(0.37), 61.8°(0.18), 72.8°(0.11), 84.6°(0.05), 87.1°(0.05), 87.7°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-144033 | 6.01 6.05 6.01
60 90 119
Cd -0.000 -0.000 0.000
Cd 0.750 0.500 0.750
Ni 0.375 0.250 0.375
Ni 0.875 0.250 0.375
Ni 0.375 0.750 0.375
Ni 0.375 0.750 0.875
O 0.147 0.294 0.144
O 0.603 0.206 0.188
O 0.562 0.706 0.147
O 0.144 0.706 0.147
O 0.603 0.206 0.606
O 0.147 0.294 0.562
O 0.188 0.794 0.603
O 0.606 0.794 0.603 |
Below is a description of a material. | The chemical formula is: NaCaHg2.
The XRD pattern shows main peaks at: 14.4°(1.0), 28.8°(0.43), 29.1°(0.42), 29.4°(0.78), 32.4°(0.29), 32.9°(0.58), 41.4°(0.32), 41.8°(0.62), 51.4°(0.17), 52.5°(0.07), 53.7°(0.15), 54.7°(0.08), 60.1°(0.2), 61.0°(0.15), 67.7°(0.07), 68.9°(0.14).
Generate atomic structure description with ... | JVASP-80269 | 12.29 7.10 7.10
28 30 30
Na 0.000 0.000 0.000
Ca 0.500 0.000 -0.000
Hg 0.753 0.000 0.000
Hg 0.247 -0.000 -0.000 |
Below is a description of a material. | The chemical formula is: SrThBr6.
The XRD pattern shows main peaks at: 12.2°(0.45), 15.0°(0.44), 19.2°(0.18), 23.6°(0.18), 29.0°(0.5), 30.5°(0.18), 32.0°(1.0), 32.8°(0.25), 36.3°(0.69), 39.0°(0.13), 41.0°(0.29), 42.5°(0.17), 44.7°(0.12), 53.4°(0.12), 55.8°(0.16), 57.8°(0.09), 59.0°(0.2), 67.8°(0.1), 69.0°(0.1), 71.6°(0... | JVASP-5611 | 4.41 9.25 11.79
90 90 90
Sr 0.500 0.750 0.738
Sr 0.500 0.250 0.262
Th 0.000 0.750 0.266
Th 0.000 0.250 0.734
Br 0.500 0.567 0.364
Br 0.500 0.433 0.636
Br 0.500 0.067 0.636
Br 0.500 0.933 0.364
Br 0.500 0.750 0.091
Br 0.500 0.250 0.909
Br 0.000 0.750 0.548
Br 0.000 0.250 0.452
Br 0.000 0.549 0.848
Br 0.000 0.451 0.152
B... |
Below is a description of a material. | The chemical formula is: Li2RhN2.
The XRD pattern shows main peaks at: 17.6°(1.0), 32.3°(0.44), 35.6°(0.09), 37.0°(0.91), 48.8°(0.49), 57.6°(0.2), 60.7°(0.18), 64.9°(0.11), 70.5°(0.08), 78.8°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-107377 | 3.20 3.20 5.04
89 90 120
Li 0.667 0.333 0.356
Li 0.333 0.667 0.644
Rh 0.000 0.000 0.000
N 0.667 0.333 0.787
N 0.333 0.667 0.213 |
Below is a description of a material. | The chemical formula is: Mn3AlC.
The XRD pattern shows main peaks at: 23.4°(0.17), 41.1°(1.0), 47.8°(0.59), 69.9°(0.34), 84.4°(0.33), 89.1°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15414 | 3.81 3.81 3.81
90 90 90
Mn 0.000 0.500 0.500
Mn 0.500 0.500 0.000
Mn 0.500 0.000 0.500
Al 0.000 0.000 0.000
C 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: CaSbAu.
The XRD pattern shows main peaks at: 10.0°(0.83), 20.1°(0.12), 28.5°(1.0), 30.4°(0.64), 35.2°(0.12), 40.8°(0.45), 42.2°(0.77), 45.9°(0.06), 50.6°(0.11), 51.7°(0.4), 59.1°(0.2), 66.9°(0.19), 67.9°(0.22), 75.2°(0.26), 81.5°(0.05).
Generate atomic structure description with lattice lengths... | JVASP-113743 | 3.13 3.13 8.83
90 90 90
Ca 0.000 0.000 -0.002
Sb 0.000 0.000 0.639
Au 0.000 0.000 0.317 |
Below is a description of a material. | The chemical formula is: Cr2RuC.
The XRD pattern shows main peaks at: 13.9°(0.28), 28.0°(0.1), 37.5°(0.42), 38.4°(0.38), 41.9°(0.94), 42.6°(0.45), 44.3°(1.0), 50.4°(0.22), 54.0°(0.12), 61.9°(0.12), 67.0°(0.35), 75.7°(0.14), 80.9°(0.15), 82.3°(0.11), 82.8°(0.31), 84.0°(0.13).
Generate atomic structure description with l... | JVASP-194908 | 2.79 2.79 6.57
77 77 60
Cr 0.058 0.058 0.825
Cr 0.277 0.277 0.170
Ru 0.499 0.499 0.503
C 0.666 0.666 0.002 |
Below is a description of a material. | The chemical formula is: Ba4CdSb.
The XRD pattern shows main peaks at: 15.3°(0.08), 25.1°(0.23), 29.5°(1.0), 30.8°(0.4), 35.8°(0.06), 44.2°(0.1), 47.0°(0.35), 51.5°(0.32), 60.5°(0.12), 61.2°(0.18), 72.3°(0.22), 75.8°(0.05), 83.3°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-64822 | 7.10 7.10 7.10
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
Cd 0.250 0.250 0.250
Sb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Zr2BeZn.
The XRD pattern shows main peaks at: 23.7°(0.16), 27.4°(0.23), 39.2°(1.0), 46.3°(0.08), 48.5°(0.06), 56.6°(0.17), 64.0°(0.08), 71.0°(0.33), 84.2°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-182681 | 4.60 4.60 4.60
60 60 60
Zr 0.750 0.750 0.750
Zr 0.250 0.250 0.250
Be -0.000 0.000 0.000
Zn 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: In2Cu.
The XRD pattern shows main peaks at: 33.0°(1.0), 35.1°(0.28), 39.8°(0.36), 54.1°(0.27), 55.9°(0.12), 61.6°(0.16), 69.2°(0.06), 73.6°(0.12), 87.6°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-149049 | 5.68 5.68 5.68
101 101 126
In 0.155 0.345 0.500
In 0.845 0.655 0.500
In 0.345 0.845 0.190
In 0.655 0.155 0.810
Cu 0.500 0.500 0.000
Cu 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Mn10NiN8.
The XRD pattern shows main peaks at: 38.6°(1.0), 44.1°(0.35), 45.1°(0.4), 45.6°(0.33), 64.9°(0.2), 66.0°(0.19), 78.8°(0.12), 79.5°(0.06), 82.7°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-146071 | 7.51 4.02 6.48
90 74 74
Mn 0.431 0.785 0.824
Mn 0.298 0.851 0.288
Mn 0.192 0.404 0.037
Mn 0.808 0.596 0.963
Mn 0.349 0.325 0.572
Mn 0.702 0.149 0.712
Mn 0.919 0.040 0.226
Mn 0.081 0.960 0.774
Mn 0.569 0.215 0.176
Mn 0.651 0.675 0.428
Ni 0.000 0.500 0.500
N 0.912 0.544 0.235
N 0.194 0.903 0.041
N 0.806 0.097 0.959
N 0.3... |
Below is a description of a material. | The chemical formula is: BMoWC.
The XRD pattern shows main peaks at: 10.1°(0.24), 29.1°(0.33), 30.8°(0.13), 32.5°(0.25), 35.6°(1.0), 38.6°(0.48), 41.1°(0.36), 41.5°(0.63), 44.1°(0.35), 46.4°(0.2), 49.0°(0.12), 59.2°(0.15), 60.2°(0.14), 63.8°(0.28), 71.0°(0.27), 73.8°(0.15), 74.6°(0.12), 75.4°(0.11), 79.2°(0.08), 89.4°(... | JVASP-106379 | 8.93 8.93 3.08
90 90 159
B 0.528 0.472 0.750
B 0.472 0.528 0.250
Mo 0.685 0.315 0.750
Mo 0.315 0.685 0.250
W 0.927 0.073 0.750
W 0.073 0.927 0.250
C 0.808 0.192 0.750
C 0.192 0.808 0.250 |
Below is a description of a material. | The chemical formula is: HoSiPd2.
The XRD pattern shows main peaks at: 20.5°(0.23), 27.6°(0.17), 32.1°(0.71), 32.8°(0.74), 34.7°(0.49), 35.6°(1.0), 37.1°(1.0), 39.3°(0.41), 40.5°(0.75), 42.2°(0.36), 43.6°(0.29), 44.1°(0.37), 52.8°(0.2), 56.9°(0.13), 58.1°(0.13), 62.5°(0.15), 64.9°(0.51), 72.2°(0.13), 77.8°(0.18), 79.1°... | JVASP-154271 | 5.52 6.97 7.30
90 90 90
Ho 0.642 0.750 0.028
Ho 0.142 0.250 0.472
Ho 0.358 0.250 0.972
Ho 0.858 0.750 0.528
Si 0.357 0.750 0.379
Si 0.857 0.250 0.121
Si 0.643 0.250 0.621
Si 0.143 0.750 0.879
Pd 0.092 0.949 0.180
Pd 0.592 0.051 0.320
Pd 0.908 0.449 0.820
Pd 0.408 0.551 0.680
Pd 0.908 0.051 0.820
Pd 0.408 0.949 0.680
Pd... |
Below is a description of a material. | The chemical formula is: YbCd3.
The XRD pattern shows main peaks at: 35.5°(1.0), 51.1°(0.16), 63.7°(0.34), 75.1°(0.11), 85.9°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41510 | 5.06 5.06 5.06
60 60 60
Yb 0.750 0.750 0.750
Cd 0.000 0.000 0.000
Cd 0.500 0.500 0.500
Cd 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: SrAsP2.
The XRD pattern shows main peaks at: 14.2°(0.17), 26.1°(0.69), 28.6°(0.42), 31.0°(1.0), 34.2°(0.07), 36.2°(0.11), 42.7°(0.56), 44.4°(0.36), 49.2°(0.14), 52.2°(0.21), 53.7°(0.27), 54.4°(0.11), 58.6°(0.06), 63.9°(0.18), 64.6°(0.11), 68.4°(0.14), 72.1°(0.12), 73.3°(0.15), 80.5°(0.16), 81.1... | JVASP-180830 | 4.08 4.08 6.24
90 90 90
Sr 0.500 0.500 0.507
As 0.000 0.000 0.928
P 0.000 0.000 0.564
P 0.500 0.500 0.010 |
Below is a description of a material. | The chemical formula is: Be2SnGe.
The XRD pattern shows main peaks at: 11.7°(0.19), 23.6°(0.46), 32.0°(1.0), 35.7°(0.09), 38.2°(0.2), 42.4°(0.32), 47.0°(0.31), 49.1°(0.26), 56.6°(0.09), 57.6°(0.12), 61.5°(0.13), 66.1°(0.07), 66.8°(0.12), 71.0°(0.23), 74.7°(0.06), 77.4°(0.08), 80.8°(0.12), 89.2°(0.07).
Generate atomic s... | JVASP-69824 | 3.02 3.02 7.55
90 90 90
Be 0.000 0.000 0.075
Be 0.500 0.500 0.201
Sn 0.500 0.500 0.828
Ge 0.000 0.000 0.396 |
Below is a description of a material. | The chemical formula is: Li2FeSnO4.
The XRD pattern shows main peaks at: 18.1°(1.0), 21.3°(0.08), 34.3°(0.39), 35.5°(0.17), 36.1°(0.2), 36.7°(0.18), 41.8°(0.5), 43.3°(0.25), 46.3°(0.23), 55.5°(0.11), 59.8°(0.08), 61.7°(0.31), 76.7°(0.07), 77.9°(0.07).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-166209 | 6.01 6.01 6.05
120 120 88
Li -0.000 0.500 0.500
Li 0.500 0.500 0.500
Li 0.500 0.000 -0.000
Li 0.500 0.500 -0.000
Fe -0.000 0.000 0.500
Fe -0.000 0.000 -0.000
Sn -0.000 0.500 -0.000
Sn 0.500 0.000 0.500
O 0.245 0.755 0.006
O 0.225 0.219 0.472
O 0.245 0.755 0.494
O 0.781 0.775 0.028
O 0.219 0.225 0.972
O 0.755 0.245 0.50... |
Below is a description of a material. | The chemical formula is: Pr2MgPd2.
The XRD pattern shows main peaks at: 16.1°(0.22), 22.8°(0.1), 31.9°(0.11), 34.0°(1.0), 36.5°(0.23), 44.9°(0.12), 46.7°(0.06), 48.2°(0.06), 49.7°(0.09), 53.6°(0.12), 59.2°(0.11), 69.0°(0.14), 75.8°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-105895 | 7.79 7.79 4.04
90 90 90
Pr 0.671 0.171 0.500
Pr 0.329 0.829 0.500
Pr 0.171 0.329 0.500
Pr 0.829 0.671 0.500
Mg 0.000 0.000 0.000
Mg 0.500 0.500 0.000
Pd 0.131 0.631 0.000
Pd 0.869 0.369 0.000
Pd 0.631 0.869 0.000
Pd 0.369 0.131 0.000 |
Below is a description of a material. | The chemical formula is: Zr5Sb3S.
The XRD pattern shows main peaks at: 29.3°(0.21), 32.2°(0.16), 35.5°(1.0), 36.3°(0.86), 36.7°(0.52), 38.3°(0.07), 47.0°(0.24), 52.5°(0.15), 56.0°(0.24), 60.7°(0.1), 71.2°(0.14), 73.1°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-143612 | 8.49 8.49 6.10
90 90 120
Zr 0.667 0.333 0.000
Zr 0.000 0.749 0.250
Zr 0.251 0.251 0.250
Zr -0.000 0.251 0.750
Zr 0.251 -0.000 0.750
Zr 0.749 0.000 0.250
Zr 0.667 0.333 0.500
Zr 0.333 0.667 0.500
Zr 0.333 0.667 0.000
Zr 0.749 0.749 0.750
Sb 0.398 0.398 0.750
Sb 0.602 -0.000 0.750
Sb -0.000 0.602 0.750
Sb 0.602 0.602 0.2... |
Below is a description of a material. | The chemical formula is: MgMo6Se8.
The XRD pattern shows main peaks at: 13.0°(1.0), 30.5°(0.13), 31.5°(0.12), 32.2°(0.1), 32.7°(0.12), 35.6°(0.05), 37.4°(0.12), 38.7°(0.12), 39.5°(0.17), 41.7°(0.15), 42.8°(0.26), 44.5°(0.33), 46.1°(0.06), 47.5°(0.19), 49.1°(0.12), 49.5°(0.12), 50.3°(0.09), 56.1°(0.08), 57.9°(0.1), 63.6... | JVASP-116680 | 6.82 6.83 6.85
90 95 95
Mg 0.871 0.085 0.004
Mo 0.585 0.449 0.763
Mo 0.410 0.552 0.236
Mo 0.460 0.763 0.581
Mo 0.541 0.237 0.422
Mo 0.766 0.591 0.455
Mo 0.234 0.410 0.545
Se 0.808 0.775 0.782
Se 0.204 0.213 0.217
Se 0.872 0.263 0.636
Se 0.131 0.732 0.365
Se 0.629 0.885 0.261
Se 0.374 0.113 0.736
Se 0.273 0.613 0.864
Se... |
Below is a description of a material. | The chemical formula is: Cd2PbO4.
The XRD pattern shows main peaks at: 17.7°(0.24), 30.8°(0.78), 32.2°(1.0), 35.6°(0.05), 42.4°(0.12), 45.3°(0.37), 54.8°(0.11), 55.6°(0.3), 64.2°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40485 | 3.35 5.76 10.08
89 90 89
Cd 0.500 0.937 0.323
Cd 0.500 0.563 0.823
Cd 0.500 0.437 0.177
Cd 0.500 0.063 0.677
Pb -0.000 0.000 0.000
Pb 0.000 0.500 0.500
O -0.000 0.862 0.798
O 0.500 0.750 0.036
O 0.500 0.750 0.536
O -0.000 0.638 0.298
O 0.000 0.362 0.702
O 0.500 0.250 0.464
O 0.500 0.250 0.964
O 0.000 0.138 0.202 |
Below is a description of a material. | The chemical formula is: NaCrF4.
The XRD pattern shows main peaks at: 16.4°(0.97), 21.8°(0.33), 27.1°(0.73), 27.7°(1.0), 28.6°(0.11), 33.0°(0.24), 36.1°(0.38), 36.4°(0.41), 39.6°(0.34), 39.9°(0.5), 40.5°(0.4), 49.8°(0.23), 50.6°(0.19), 55.2°(0.26), 55.9°(0.25), 56.5°(0.26), 57.2°(0.34), 58.8°(0.22), 59.3°(0.34), 85.8°(... | JVASP-113596 | 3.12 4.08 5.42
88 89 90
Na 0.500 0.500 0.500
Cr 0.000 0.000 0.000
F 0.495 0.763 0.134
F -0.002 0.238 0.293
F 0.505 0.237 0.866
F 0.002 0.762 0.707 |
Below is a description of a material. | The chemical formula is: MgAs.
The XRD pattern shows main peaks at: 25.2°(1.0), 29.8°(0.11), 39.5°(0.99), 44.4°(0.49), 51.7°(0.12), 54.4°(0.13), 60.9°(0.3), 62.0°(0.06), 68.0°(0.12), 70.5°(0.11), 78.4°(0.29), 79.4°(0.17), 81.8°(0.08), 84.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-39318 | 4.08 4.08 2.99
90 90 120
Mg 0.000 0.000 0.000
As 0.667 0.333 0.500 |
Below is a description of a material. | The chemical formula is: CaSb12Os4.
The XRD pattern shows main peaks at: 18.8°(0.49), 26.7°(0.24), 29.9°(1.0), 35.5°(0.43), 38.1°(0.09), 42.8°(0.73), 47.1°(0.63).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-143744 | 8.19 8.19 8.19
109 109 109
Ca 0.000 0.000 0.000
Sb 0.818 0.156 0.661
Sb 0.182 0.844 0.339
Sb 0.495 0.156 0.339
Sb 0.505 0.844 0.661
Sb 0.661 0.818 0.156
Sb 0.339 0.182 0.844
Sb 0.661 0.505 0.844
Sb 0.844 0.339 0.182
Sb 0.156 0.661 0.818
Sb 0.156 0.339 0.495
Sb 0.844 0.661 0.505
Sb 0.339 0.495 0.156
Os -0.000 0.500 -0.0... |
Below is a description of a material. | The chemical formula is: NaSnO2.
The XRD pattern shows main peaks at: 16.1°(0.99), 30.8°(0.52), 32.2°(0.67), 37.4°(1.0), 41.0°(0.21), 49.4°(0.2), 53.8°(0.38), 54.2°(0.35), 56.5°(0.22), 63.3°(0.05), 64.3°(0.24), 67.4°(0.19), 70.3°(0.05), 79.9°(0.11), 88.5°(0.09).
Generate atomic structure description with lattice length... | JVASP-139610 | 5.85 5.85 5.85
33 33 33
Na 0.500 0.500 0.500
Sn 0.000 0.000 0.000
O 0.261 0.261 0.261
O 0.739 0.739 0.739 |
Below is a description of a material. | The chemical formula is: PrHgPb.
The XRD pattern shows main peaks at: 21.3°(0.34), 24.6°(0.09), 35.1°(1.0), 41.4°(0.18), 50.5°(0.18), 55.4°(0.08), 63.0°(0.38), 67.3°(0.06), 74.2°(0.12), 78.3°(0.06), 84.8°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-156416 | 5.11 5.11 5.11
60 60 60
Pr 0.750 0.750 0.750
Hg 0.000 0.000 0.000
Pb 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: ZrAl3.
The XRD pattern shows main peaks at: 20.4°(0.18), 22.6°(0.3), 26.9°(0.12), 31.4°(0.13), 34.0°(0.15), 37.7°(1.0), 41.5°(0.19), 45.0°(0.32), 62.9°(0.22), 65.5°(0.1), 78.2°(0.22), 80.6°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14692 | 4.03 4.03 9.15
102 102 90
Zr 0.119 0.119 0.237
Zr 0.881 0.881 0.763
Al 0.500 0.000 -0.000
Al 0.000 0.500 -0.000
Al 0.750 0.250 0.500
Al 0.250 0.750 0.500
Al 0.375 0.375 0.750
Al 0.625 0.625 0.250 |
Below is a description of a material. | The chemical formula is: LiCrSi2O6.
The XRD pattern shows main peaks at: 14.2°(0.6), 19.9°(0.36), 20.5°(0.39), 25.4°(0.39), 29.8°(1.0), 31.4°(0.67), 35.6°(0.19), 36.0°(0.37), 37.5°(0.24), 42.1°(0.22), 42.8°(0.2), 43.6°(0.08), 47.4°(0.25), 56.0°(0.19), 57.5°(0.22), 62.1°(0.1), 68.3°(0.08), 69.3°(0.19), 70.2°(0.12), 76.3... | JVASP-55292 | 5.33 6.48 6.48
83 74 74
Li 0.750 0.255 0.745
Li 0.250 0.745 0.255
Cr 0.750 0.909 0.091
Cr 0.250 0.091 0.909
Si 0.764 0.793 0.609
Si 0.236 0.207 0.391
Si 0.264 0.609 0.793
Si 0.736 0.391 0.207
O 0.051 0.642 0.642
O 0.551 0.642 0.642
O 0.147 0.799 0.971
O 0.171 0.106 0.632
O 0.853 0.201 0.029
O 0.949 0.358 0.358
O 0.353 ... |
Below is a description of a material. | The chemical formula is: CrNiP.
The XRD pattern shows main peaks at: 30.9°(0.07), 40.3°(1.0), 44.3°(0.6), 48.1°(0.43), 51.7°(0.24), 55.0°(0.35), 73.2°(0.29), 78.8°(0.11), 89.8°(0.27).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-150236 | 5.78 5.78 3.54
90 90 120
Cr 0.592 -0.000 0.500
Cr -0.000 0.592 0.500
Cr 0.408 0.408 0.500
Ni 0.256 -0.000 0.000
Ni -0.000 0.256 0.000
Ni 0.744 0.744 0.000
P 0.333 0.667 0.000
P 0.667 0.333 0.000
P 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Be2GaCu.
The XRD pattern shows main peaks at: 30.0°(1.0), 35.9°(0.31), 42.9°(0.48), 47.5°(0.69), 57.2°(0.29), 62.3°(0.14), 70.7°(0.15), 74.1°(0.13), 81.9°(0.27), 83.9°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-67083 | 2.98 2.98 5.00
90 90 90
Be 0.000 0.000 0.768
Be 0.000 0.000 0.232
Ga 0.500 0.500 0.500
Cu 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: YH2.
The XRD pattern shows main peaks at: 29.7°(1.0), 34.4°(0.43), 49.5°(0.37), 58.8°(0.41), 61.7°(0.11), 72.6°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18405 | 3.68 3.68 3.68
60 59 60
Y 0.000 0.000 0.000
H 0.750 0.750 0.750
H 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: ZrUAl4.
The XRD pattern shows main peaks at: 20.0°(0.83), 23.1°(0.19), 32.9°(0.9), 38.8°(1.0), 40.6°(0.1), 47.3°(0.08), 58.8°(0.37), 69.1°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-107721 | 5.44 5.44 5.44
60 60 60
Zr 0.000 0.000 0.000
U 0.250 0.250 0.250
Al 0.625 0.625 0.126
Al 0.625 0.126 0.625
Al 0.126 0.625 0.625
Al 0.625 0.625 0.625 |
Below is a description of a material. | The chemical formula is: Mn3Sn.
The XRD pattern shows main peaks at: 25.6°(0.12), 29.6°(0.06), 42.4°(1.0), 50.2°(0.07), 61.5°(0.15), 77.6°(0.32).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-35684 | 4.26 4.26 4.26
60 60 60
Mn 0.250 0.250 0.250
Mn 0.750 0.750 0.750
Mn 0.500 0.500 0.500
Sn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: RbClO3.
The XRD pattern shows main peaks at: 20.2°(0.13), 28.0°(1.0), 29.5°(0.74), 33.5°(0.14), 36.0°(0.28), 41.1°(0.51), 48.5°(0.14), 51.4°(0.21), 52.3°(0.12), 57.8°(0.1), 61.2°(0.14), 66.2°(0.17), 68.6°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-34760 | 4.40 4.40 4.40
86 86 86
Rb 0.046 0.046 0.046
Cl 0.512 0.512 0.512
O 0.174 0.572 0.572
O 0.572 0.572 0.174
O 0.572 0.174 0.572 |
Below is a description of a material. | The chemical formula is: Tl3VO4.
The XRD pattern shows main peaks at: 18.3°(0.1), 27.8°(0.29), 29.7°(1.0), 33.5°(0.07), 35.3°(0.09), 41.4°(0.23), 43.6°(0.09), 50.4°(0.25), 52.5°(0.09), 53.1°(0.19), 53.8°(0.08), 61.7°(0.13), 68.4°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-100061 | 6.03 6.03 6.03
120 115 92
Tl 0.768 0.234 0.534
Tl 0.042 0.000 0.042
Tl 0.300 0.766 0.534
V 0.508 0.500 0.008
O 0.832 0.672 0.160
O 0.488 0.328 0.160
O 0.356 0.256 0.612
O 0.356 0.744 0.100 |
Below is a description of a material. | The chemical formula is: CeCoC2.
The XRD pattern shows main peaks at: 24.1°(0.3), 24.5°(0.32), 28.5°(0.24), 32.1°(1.0), 34.0°(0.28), 34.6°(0.64), 36.2°(0.55), 36.9°(0.92), 38.7°(0.28), 41.7°(0.17), 49.2°(0.5), 50.1°(0.16), 53.0°(0.23), 56.0°(0.15), 57.4°(0.17), 66.1°(0.16), 66.5°(0.15), 70.0°(0.12), 70.4°(0.13), 72.8°(... | JVASP-17820 | 3.73 3.73 7.41
82 82 90
Ce 0.934 0.069 -0.000
Ce 0.069 0.934 0.500
Co 0.626 0.488 0.306
Co 0.488 0.626 0.806
C 0.557 0.406 0.572
C 0.406 0.557 0.072
C 0.509 0.143 0.725
C 0.143 0.509 0.225 |
Below is a description of a material. | The chemical formula is: CaNi4Sn2.
The XRD pattern shows main peaks at: 16.3°(0.36), 23.1°(0.1), 32.5°(0.1), 36.9°(0.54), 43.3°(1.0), 47.2°(0.17), 50.3°(0.17), 69.0°(0.06), 73.8°(0.06), 75.7°(0.27).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-27010 | 6.72 6.72 6.72
108 110 110
Ca 0.000 0.250 0.250
Ca -0.000 0.750 0.750
Ni 0.500 0.475 0.694
Ni 0.220 0.694 0.194
Ni 0.780 0.975 0.475
Ni 0.780 0.306 0.806
Ni 0.220 0.025 0.525
Ni 0.500 0.194 0.975
Ni 0.500 0.806 0.025
Ni 0.500 0.525 0.306
Sn 0.500 0.158 0.342
Sn 0.183 0.342 0.842
Sn 0.817 0.658 0.158
Sn 0.500 0.842 0.65... |
Below is a description of a material. | The chemical formula is: Sm2SnAu.
The XRD pattern shows main peaks at: 33.8°(1.0), 48.6°(0.19), 60.5°(0.39), 71.2°(0.12), 81.2°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-157022 | 5.30 5.30 5.30
60 60 60
Sm 0.000 0.000 0.000
Sm 0.500 0.500 0.500
Sn 0.750 0.750 0.750
Au 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: YbThRh2.
The XRD pattern shows main peaks at: 25.7°(0.1), 36.7°(1.0), 52.9°(0.18), 66.1°(0.36), 78.1°(0.11), 89.5°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41403 | 4.90 4.90 4.90
60 60 60
Yb 0.750 0.750 0.750
Th 0.250 0.250 0.250
Rh 0.000 0.000 0.000
Rh 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: IrRu.
The XRD pattern shows main peaks at: 20.4°(0.12), 37.8°(0.3), 41.4°(0.26), 43.3°(1.0), 57.3°(0.19), 68.3°(0.17), 76.8°(0.19), 83.1°(0.2), 84.5°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-132734 | 2.75 2.75 4.36
90 90 119
Ir 0.667 0.333 0.750
Ru 0.333 0.667 0.250 |
Below is a description of a material. | The chemical formula is: AlGaNi6.
The XRD pattern shows main peaks at: 43.9°(1.0), 51.1°(0.44), 75.2°(0.27).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-113790 | 3.57 3.57 7.15
90 90 90
Al 0.000 0.000 0.000
Ga 0.000 0.000 0.500
Ni 0.500 0.500 0.000
Ni 0.500 0.500 0.500
Ni 0.500 0.000 0.249
Ni 0.500 0.000 0.751
Ni 0.000 0.500 0.249
Ni 0.000 0.500 0.751 |
Below is a description of a material. | The chemical formula is: CuSb2O6.
The XRD pattern shows main peaks at: 21.1°(0.1), 26.8°(1.0), 34.3°(0.79), 38.2°(0.2), 52.3°(0.67), 55.2°(0.16), 62.4°(0.13), 65.7°(0.08), 66.6°(0.15), 79.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-166622 | 4.71 4.71 10.54
90 116 90
Cu -0.000 0.000 0.000
Cu -0.000 0.500 0.500
Sb 0.332 -0.000 0.332
Sb 0.332 0.500 0.832
Sb 0.668 0.500 0.168
Sb 0.668 0.000 0.668
O 0.308 0.692 -0.000
O 0.632 0.697 0.329
O 0.692 0.192 0.500
O 0.026 0.197 0.829
O 0.974 0.697 0.671
O 0.632 0.803 0.829
O 0.692 0.308 0.000
O 0.368 0.303 0.671
O 0.... |
Below is a description of a material. | The chemical formula is: Y2GaN3.
The XRD pattern shows main peaks at: 27.3°(0.38), 28.0°(0.3), 32.6°(1.0), 33.2°(0.35), 35.4°(0.41), 45.3°(0.14), 45.7°(0.14), 47.8°(0.16), 49.1°(0.31), 56.3°(0.06), 59.5°(0.12), 60.9°(0.24), 62.0°(0.3), 68.3°(0.07), 79.3°(0.07), 81.0°(0.08), 82.0°(0.06).
Generate atomic structure descri... | JVASP-111845 | 6.53 6.38 5.07
90 90 119
Y 0.319 0.342 0.449
Y 0.681 0.023 0.449
Y 0.681 0.658 0.949
Y 0.319 0.977 0.949
Ga 0.000 0.663 0.477
Ga -0.000 0.337 0.977
N 0.307 0.331 0.918
N 0.693 0.024 0.918
N 0.693 0.669 0.418
N 0.307 0.976 0.418
N 0.000 0.627 0.862
N -0.000 0.373 0.362 |
Below is a description of a material. | The chemical formula is: Sc2Co3Si.
The XRD pattern shows main peaks at: 23.8°(0.18), 35.9°(0.05), 41.9°(0.35), 43.5°(1.0), 48.6°(0.11), 56.3°(0.06), 68.6°(0.11), 69.8°(0.09), 76.1°(0.14), 77.7°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-152385 | 5.00 5.00 7.46
90 90 120
Sc 0.667 0.333 0.939
Sc 0.333 0.667 0.439
Sc 0.333 0.667 0.061
Sc 0.667 0.333 0.561
Co 0.343 0.171 0.250
Co 0.829 0.171 0.250
Co 0.829 0.657 0.250
Co 0.657 0.829 0.750
Co 0.171 0.829 0.750
Co 0.171 0.343 0.750
Si 0.000 0.000 0.000
Si 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: LaMg2As2.
The XRD pattern shows main peaks at: 12.2°(0.21), 26.5°(1.0), 34.1°(0.66), 37.0°(0.08), 41.2°(0.47), 44.3°(0.25), 49.7°(0.18), 54.6°(0.17), 56.6°(0.14), 62.1°(0.09), 66.5°(0.15), 69.1°(0.09), 70.6°(0.16), 75.2°(0.08), 77.3°(0.09).
Generate atomic structure description with lattice len... | JVASP-156320 | 4.38 4.38 7.28
89 89 60
La 0.000 0.000 0.000
Mg 0.333 0.333 0.366
Mg 0.667 0.667 0.634
As 0.667 0.667 0.260
As 0.333 0.333 0.740 |
Below is a description of a material. | The chemical formula is: Ba2P7Br.
The XRD pattern shows main peaks at: 7.4°(0.32), 19.4°(0.23), 19.9°(0.2), 21.0°(0.59), 22.4°(0.28), 23.3°(0.29), 25.9°(0.67), 27.7°(0.31), 29.5°(0.34), 30.0°(0.68), 30.7°(1.0), 31.3°(0.48), 31.9°(0.64), 32.5°(0.83), 34.5°(0.21), 38.3°(0.2), 40.0°(0.68), 41.5°(0.31), 49.2°(0.31), 53.2°(... | JVASP-140690 | 6.89 6.35 11.98
84 90 90
Ba 0.750 0.288 0.046
Ba 0.250 0.712 0.954
Ba 0.750 0.068 0.647
Ba 0.250 0.932 0.353
P 0.924 0.358 0.314
P 0.424 0.642 0.686
P 0.076 0.642 0.686
P 0.576 0.358 0.314
P 0.997 0.627 0.196
P 0.497 0.373 0.804
P 0.003 0.373 0.804
P 0.250 0.167 0.593
P 0.750 0.833 0.407
P 0.250 0.166 0.778
P 0.750 0.8... |
Below is a description of a material. | The chemical formula is: SiCl2O.
The XRD pattern shows main peaks at: 11.3°(0.21), 15.8°(0.62), 20.3°(0.14), 22.6°(0.17), 23.5°(0.62), 24.5°(1.0), 25.3°(0.51), 26.4°(0.27), 27.3°(0.73), 27.9°(0.15), 29.4°(0.16), 31.4°(0.46), 31.9°(0.36), 32.9°(0.28), 34.1°(0.16), 34.9°(0.42), 38.4°(0.2), 50.6°(0.27), 54.4°(0.14), 55.5°... | JVASP-99327 | 5.90 8.05 8.08
77 81 72
Si 0.116 0.688 0.115
Si 0.884 0.312 0.885
Si 0.978 0.678 0.744
Si 0.022 0.322 0.256
Cl 0.730 0.331 0.426
Cl 0.270 0.669 0.574
Cl 0.707 0.890 0.665
Cl 0.293 0.110 0.335
Cl 0.121 0.111 0.784
Cl 0.879 0.889 0.216
Cl 0.550 0.283 0.903
Cl 0.450 0.717 0.097
O 0.955 0.309 0.072
O 0.045 0.691 0.928
O 0.... |
Below is a description of a material. | The chemical formula is: PaAgO3.
The XRD pattern shows main peaks at: 20.5°(0.17), 29.1°(1.0), 41.6°(0.28), 46.8°(0.09), 51.6°(0.39), 60.3°(0.18), 68.3°(0.18), 75.9°(0.06), 83.3°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38840 | 4.34 4.34 4.34
90 90 90
Pa 0.500 0.500 0.500
Ag 0.000 0.000 0.000
O 0.500 0.500 0.000
O 0.500 0.000 0.500
O 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: HfSnIr.
The XRD pattern shows main peaks at: 24.3°(0.1), 27.9°(0.1), 34.4°(1.0), 37.3°(0.98), 42.7°(0.63), 45.0°(0.35), 49.1°(0.25), 67.1°(0.34), 69.2°(0.37), 79.7°(0.14), 84.0°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90230 | 3.71 7.34 7.34
120 90 90
Hf 0.500 0.606 0.000
Hf 0.500 0.394 0.394
Hf 0.500 0.000 0.606
Sn 0.000 0.268 0.000
Sn 0.000 0.732 0.732
Sn 0.000 -0.000 0.268
Ir 0.000 0.333 0.667
Ir 0.000 0.667 0.333
Ir 0.500 1.000 -0.000 |
Below is a description of a material. | The chemical formula is: CrAgTe2.
The XRD pattern shows main peaks at: 12.2°(0.1), 24.5°(0.1), 25.5°(0.32), 26.5°(1.0), 30.1°(0.43), 32.6°(0.22), 37.1°(0.09), 38.5°(0.71), 41.8°(0.45), 44.4°(0.73), 49.0°(0.09), 52.5°(0.14), 60.2°(0.18), 62.6°(0.13), 64.0°(0.06), 81.2°(0.13), 81.7°(0.11).
Generate atomic structure descr... | JVASP-35734 | 4.08 4.08 7.65
74 74 60
Cr 0.998 0.998 0.005
Ag 0.144 0.144 0.568
Te 0.267 0.267 0.198
Te 0.734 0.734 0.797 |
Below is a description of a material. | The chemical formula is: MnTe.
The XRD pattern shows main peaks at: 27.0°(0.28), 31.3°(1.0), 44.8°(0.74), 53.1°(0.13), 55.7°(0.25), 65.3°(0.1), 74.1°(0.23), 82.6°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-149685 | 4.04 8.09 5.73
90 90 90
Mn 0.250 0.125 0.250
Mn 0.750 0.375 0.750
Mn 0.750 0.875 0.750
Mn 0.250 0.625 0.250
Te 0.250 0.125 0.750
Te 0.750 0.375 0.250
Te 0.750 0.875 0.250
Te 0.250 0.625 0.750 |
Below is a description of a material. | The chemical formula is: FeCl2.
The XRD pattern shows main peaks at: 16.3°(0.88), 30.4°(0.06), 34.7°(1.0), 45.5°(0.62), 54.1°(0.33), 56.9°(0.17), 60.1°(0.22), 65.9°(0.13), 73.3°(0.13), 85.1°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-29657 | 3.39 3.39 5.43
90 90 120
Fe 0.000 0.000 0.000
Cl 0.667 0.333 0.775
Cl 0.333 0.667 0.225 |
Below is a description of a material. | The chemical formula is: La2AlNi9.
The XRD pattern shows main peaks at: 11.0°(0.07), 22.1°(0.11), 30.2°(0.42), 35.3°(0.15), 35.9°(0.45), 41.3°(0.35), 42.0°(0.78), 42.5°(1.0), 45.0°(0.44), 47.3°(0.09), 58.9°(0.17), 60.9°(0.09), 62.7°(0.19), 63.2°(0.09), 63.8°(0.08), 68.4°(0.25), 69.5°(0.14), 74.8°(0.09), 76.1°(0.18), 81... | JVASP-86077 | 5.00 5.00 8.06
90 90 118
La 0.000 0.000 0.015
La 0.000 0.000 0.485
Al 0.500 0.500 0.750
Ni 0.668 0.332 1.000
Ni 0.668 0.332 0.500
Ni 0.500 0.500 0.250
Ni 0.332 0.668 1.000
Ni 0.500 0.000 0.750
Ni 0.000 0.500 0.250
Ni 0.500 0.000 0.250
Ni 0.332 0.668 0.500
Ni 0.000 0.500 0.750 |
Below is a description of a material. | The chemical formula is: ZrP2H2O6.
The XRD pattern shows main peaks at: 16.4°(0.19), 18.8°(0.24), 25.0°(1.0), 32.8°(0.23), 36.9°(0.11), 38.4°(0.21), 41.7°(0.15), 47.4°(0.06), 51.4°(0.21), 54.0°(0.19), 61.8°(0.11), 62.3°(0.06), 68.8°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates ... | JVASP-29908 | 5.46 5.46 5.39
89 90 120
Zr 0.000 0.000 0.000
P 0.667 0.333 0.696
P 0.333 0.667 0.304
H 0.667 0.333 0.436
H 0.333 0.667 0.564
O 0.360 0.142 0.780
O 0.782 0.640 0.780
O 0.858 0.218 0.780
O 0.640 0.858 0.220
O 0.218 0.360 0.220
O 0.142 0.782 0.220 |
Below is a description of a material. | The chemical formula is: LiFeSnO4.
The XRD pattern shows main peaks at: 18.4°(0.16), 19.3°(1.0), 25.1°(0.08), 32.6°(0.47), 34.2°(0.61), 34.7°(0.48), 38.4°(0.1), 39.1°(0.07), 43.9°(0.16), 47.6°(0.08), 49.2°(0.31), 51.5°(0.13), 53.8°(0.07), 58.9°(0.27), 60.3°(0.06), 60.7°(0.06), 61.6°(0.11), 62.9°(0.08), 69.3°(0.11), 82.... | JVASP-121812 | 3.12 5.24 9.66
90 90 90
Li 0.500 0.210 0.960
Li 0.500 0.790 0.460
Fe 0.500 0.222 0.344
Fe 0.500 0.778 0.844
Sn 0.000 0.288 0.633
Sn 0.000 0.712 0.133
O 0.000 0.031 0.469
O 0.000 0.389 0.260
O 0.000 0.969 0.969
O 0.000 0.611 0.760
O 0.500 0.452 0.518
O 0.500 0.881 0.245
O 0.500 0.119 0.745
O 0.500 0.548 0.018 |
Below is a description of a material. | The chemical formula is: TaCr2.
The XRD pattern shows main peaks at: 21.0°(0.23), 22.1°(0.15), 23.8°(0.14), 30.7°(0.19), 36.8°(0.74), 39.9°(0.97), 42.8°(0.16), 43.4°(1.0), 44.3°(0.44), 45.2°(0.06), 55.4°(0.06), 61.8°(0.17), 66.3°(0.13), 68.4°(0.39), 70.9°(0.22), 74.2°(0.24), 78.4°(0.18), 85.8°(0.15).
Generate atomic st... | JVASP-54836 | 4.88 4.88 8.03
90 90 120
Ta 0.333 0.667 0.560
Ta 0.667 0.333 0.060
Ta 0.667 0.333 0.440
Ta 0.333 0.667 0.940
Cr 0.170 0.830 0.250
Cr 0.170 0.340 0.250
Cr 0.340 0.170 0.750
Cr 0.830 0.170 0.750
Cr 0.000 0.000 0.000
Cr 0.660 0.830 0.250
Cr 0.830 0.660 0.750
Cr 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: CaMnO3.
The XRD pattern shows main peaks at: 23.8°(0.21), 33.9°(1.0), 40.1°(0.06), 48.7°(0.43), 54.9°(0.05), 60.8°(0.3), 71.3°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-155095 | 5.27 5.33 7.47
90 90 90
Ca 0.009 0.044 0.750
Ca 0.509 0.456 0.250
Ca 0.991 0.956 0.250
Ca 0.491 0.544 0.750
Mn 0.500 0.000 0.000
Mn 0.000 0.500 0.000
Mn 0.500 0.000 0.500
Mn 0.000 0.500 0.500
O 0.208 0.791 0.961
O 0.708 0.709 0.039
O 0.208 0.791 0.539
O 0.708 0.709 0.461
O 0.792 0.209 0.039
O 0.425 0.015 0.250
O 0.575 ... |
Below is a description of a material. | The chemical formula is: La2MgZrO6.
The XRD pattern shows main peaks at: 19.1°(0.07), 22.0°(0.12), 31.4°(1.0), 38.7°(0.19), 45.0°(0.32), 55.8°(0.38), 65.5°(0.2), 82.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-106792 | 5.70 5.70 5.70
60 60 60
La 0.750 0.750 0.750
La 0.250 0.250 0.250
Mg 0.500 0.500 0.500
Zr 0.000 0.000 0.000
O 0.254 0.746 0.746
O 0.746 0.254 0.254
O 0.746 0.746 0.254
O 0.254 0.254 0.746
O 0.746 0.254 0.746
O 0.254 0.746 0.254 |
Below is a description of a material. | The chemical formula is: Zr2NbZn.
The XRD pattern shows main peaks at: 36.8°(1.0), 40.0°(0.36), 48.0°(0.11), 57.8°(0.13), 64.1°(0.17), 70.5°(0.28), 78.3°(0.1), 82.0°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-187291 | 3.79 4.51 4.51
90 90 90
Nb 0.500 0.500 0.500
Zn 0.500 0.000 0.000
Zr 0.000 0.000 0.500
Zr 0.000 0.500 0.000 |
Below is a description of a material. | The chemical formula is: KP3.
The XRD pattern shows main peaks at: 15.6°(0.29), 21.7°(0.11), 27.6°(0.37), 29.1°(1.0), 31.5°(0.35), 32.9°(0.15), 37.8°(0.09), 38.3°(0.22), 38.8°(0.17), 39.3°(0.08), 43.0°(0.19), 44.2°(0.11), 45.1°(0.08), 49.0°(0.15), 54.2°(0.11), 55.3°(0.08), 56.4°(0.12), 57.2°(0.08), 57.6°(0.12), 64.2°(0... | JVASP-130832 | 3.72 5.84 5.13
102 111 90
K 0.349 0.911 0.697
P 0.673 0.212 0.346
P 0.095 0.404 0.189
P 0.884 0.473 0.768 |
Below is a description of a material. | The chemical formula is: Mg2SiO4.
The XRD pattern shows main peaks at: 20.3°(0.66), 26.8°(0.1), 31.6°(0.09), 35.3°(0.72), 35.8°(0.09), 37.9°(1.0), 41.9°(0.15), 44.7°(0.68), 48.0°(0.26), 49.6°(0.74), 52.9°(0.9), 59.0°(0.19), 63.9°(0.16), 64.8°(0.55), 66.0°(0.3), 68.5°(0.1), 73.1°(0.08), 77.0°(0.16), 79.3°(0.08), 83.2°(0... | JVASP-10196 | 2.83 5.02 8.86
90 90 90
Mg 0.500 0.437 0.816
Mg 0.500 0.563 0.184
Mg 0.500 0.937 0.684
Mg 0.500 0.063 0.316
Si 0.000 0.500 0.500
Si 0.000 0.000 0.000
O 0.000 0.140 0.817
O 0.000 0.860 0.183
O 0.000 0.640 0.683
O 0.000 0.360 0.317
O 0.500 0.274 0.550
O 0.500 0.726 0.450
O 0.500 0.226 0.050
O 0.500 0.774 0.950 |
Below is a description of a material. | The chemical formula is: HfSnO.
The XRD pattern shows main peaks at: 23.2°(0.49), 37.6°(1.0), 40.7°(0.6), 47.4°(0.08), 56.6°(0.3), 60.6°(0.06), 64.2°(0.07), 65.8°(0.06), 72.1°(0.3), 74.1°(0.1), 75.6°(0.2), 88.2°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-180069 | 4.43 4.43 3.06
90 90 120
Hf 0.000 -0.000 0.000
Sn 0.667 0.333 0.500
O 0.333 0.667 0.500 |
Below is a description of a material. | The chemical formula is: DySi2Ni.
The XRD pattern shows main peaks at: 21.6°(0.35), 22.9°(0.23), 24.8°(0.33), 31.2°(0.3), 32.2°(0.77), 35.3°(0.8), 35.8°(1.0), 39.9°(0.35), 42.1°(0.1), 45.5°(0.38), 49.8°(0.22), 52.4°(0.09), 55.2°(0.22), 56.1°(0.11), 58.9°(0.36), 61.9°(0.2), 66.2°(0.21), 69.6°(0.16), 74.2°(0.18), 77.4°(0... | JVASP-15328 | 3.98 4.00 8.48
103 90 90
Dy 0.250 0.895 0.789
Dy 0.750 0.105 0.211
Si 0.250 0.250 0.500
Si 0.750 0.750 0.500
Si 0.750 0.460 0.920
Si 0.250 0.540 0.080
Ni 0.750 0.322 0.645
Ni 0.250 0.678 0.355 |
Below is a description of a material. | The chemical formula is: ZrBrN.
The XRD pattern shows main peaks at: 9.0°(0.25), 18.1°(0.08), 30.7°(1.0), 36.6°(0.15), 37.4°(0.4), 41.9°(0.12), 49.8°(0.31), 52.2°(0.07), 59.7°(0.14), 63.4°(0.17), 64.0°(0.08), 81.4°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-12014 | 10.04 10.04 10.04
21 21 21
Zr 0.122 0.122 0.122
Zr 0.878 0.878 0.878
Br 0.388 0.388 0.388
Br 0.612 0.612 0.612
N 0.196 0.196 0.196
N 0.804 0.804 0.804 |
Below is a description of a material. | The chemical formula is: ZrTiTe2.
The XRD pattern shows main peaks at: 12.3°(0.11), 24.7°(0.36), 27.1°(0.59), 34.2°(1.0), 34.7°(0.98), 42.7°(0.33), 45.0°(0.53), 49.2°(0.39), 55.8°(0.15), 57.1°(0.15), 61.6°(0.34), 64.6°(0.07), 68.9°(0.27), 72.2°(0.11), 75.2°(0.18), 78.4°(0.1), 82.4°(0.16), 85.3°(0.13), 87.6°(0.08), 89.2... | JVASP-185404 | 3.70 3.70 7.21
90 90 90
Zr 0.500 0.500 0.636
Ti 0.000 0.000 0.873
Te 0.000 -0.000 0.457
Te 0.500 0.500 0.043 |
Below is a description of a material. | The chemical formula is: K2BaGa.
The XRD pattern shows main peaks at: 19.0°(0.26), 21.8°(0.2), 26.9°(0.65), 28.9°(1.0), 34.8°(0.16), 38.5°(0.24), 42.8°(0.07), 43.2°(0.07), 44.6°(0.11), 48.3°(0.11), 48.8°(0.45), 52.3°(0.12), 55.5°(0.08), 59.8°(0.08), 62.8°(0.11), 63.4°(0.1), 63.8°(0.1), 77.0°(0.11), 79.8°(0.07), 89.6°(0... | JVASP-69100 | 4.68 4.68 8.23
90 90 90
K 0.000 0.000 0.697
K 0.000 0.000 0.303
Ba 0.500 0.500 0.000
Ga 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: SrRuO3.
The XRD pattern shows main peaks at: 29.0°(0.27), 29.7°(1.0), 31.4°(0.3), 35.4°(0.24), 37.8°(0.14), 38.5°(0.26), 40.4°(0.3), 45.8°(0.23), 46.9°(0.17), 48.8°(0.17), 53.3°(0.09), 56.9°(0.13), 57.7°(0.11), 59.2°(0.13), 60.1°(0.15), 61.7°(0.13), 63.8°(0.09), 65.5°(0.21), 87.4°(0.1), 88.8°(0... | JVASP-151664 | 5.32 5.32 7.47
90 90 144
Sr 0.250 0.750 0.250
Sr 0.750 0.250 0.750
Ru 0.000 0.000 0.000
Ru 0.000 0.000 0.500
O 0.943 0.057 0.250
O 0.057 0.943 0.750
O 0.621 0.379 0.453
O 0.379 0.621 0.953
O 0.621 0.379 0.047
O 0.379 0.621 0.547 |
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