instruction stringclasses 1
value | input stringlengths 172 435 | id stringlengths 7 12 | output stringlengths 43 2.84k |
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Below is a description of a material. | The chemical formula is: BaCaSc.
The XRD pattern shows main peaks at: 19.3°(0.81), 31.8°(1.0), 37.5°(0.46), 45.6°(0.18), 50.0°(0.19), 56.7°(0.35), 60.5°(0.14), 66.5°(0.11), 69.9°(0.13), 75.6°(0.15), 78.9°(0.05), 87.6°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64109 | 5.63 5.63 5.63
60 60 60
Ba 0.750 0.750 0.750
Ca 0.000 0.000 0.000
Sc 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: SiBr4.
The XRD pattern shows main peaks at: 18.1°(0.06), 19.9°(0.08), 28.2°(1.0), 32.7°(0.44), 47.0°(0.41), 58.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-98821 | 10.95 10.95 10.95
90 90 90
Si 0.370 0.630 0.130
Si 0.130 0.130 0.130
Si 0.870 0.870 0.870
Si 0.130 0.370 0.630
Si 0.630 0.130 0.370
Si 0.870 0.630 0.370
Si 0.370 0.870 0.630
Si 0.630 0.370 0.870
Br 0.247 0.253 0.747
Br 0.008 0.253 0.518
Br 0.753 0.518 0.492
Br 0.982 0.992 0.753
Br 0.008 0.247 0.018
Br 0.747 0.018 0.492... |
Below is a description of a material. | The chemical formula is: Cu5Si2S7.
The XRD pattern shows main peaks at: 17.5°(0.07), 18.5°(0.06), 28.1°(1.0), 29.2°(0.62), 31.8°(0.6), 41.1°(0.15), 49.7°(0.67), 53.1°(0.24), 53.6°(0.27), 58.1°(0.09), 58.6°(0.14), 58.9°(0.19), 76.0°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-98508 | 6.35 8.78 9.61
91 90 111
Cu 0.543 0.758 0.300
Cu 0.632 0.608 0.935
Cu 0.975 0.608 0.435
Cu 0.684 0.039 0.002
Cu 0.058 0.465 0.080
Cu 0.407 0.465 0.580
Cu 0.772 0.898 0.664
Cu 0.355 0.039 0.502
Cu 0.922 0.187 0.375
Cu 0.265 0.187 0.875
Si 0.215 0.758 0.800
Si 0.809 0.329 0.727
Si 0.520 0.329 0.227
Si 0.126 0.898 0.164
S... |
Below is a description of a material. | The chemical formula is: Ba2NaBi.
The XRD pattern shows main peaks at: 17.8°(0.31), 29.3°(1.0), 34.5°(0.17), 41.9°(0.19), 45.8°(0.09), 51.9°(0.44), 55.3°(0.07), 60.7°(0.14), 63.8°(0.07), 68.8°(0.18), 83.9°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64149 | 6.10 6.10 6.10
60 60 60
Ba 0.750 0.750 0.750
Ba 0.250 0.250 0.250
Na 0.500 0.500 0.500
Bi 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4TlRh.
The XRD pattern shows main peaks at: 25.9°(0.29), 30.5°(1.0), 31.9°(0.36), 45.7°(0.12), 48.7°(0.36), 53.3°(0.3), 60.2°(0.06), 62.7°(0.13), 63.5°(0.15), 72.8°(0.06), 75.1°(0.22), 86.8°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64021 | 6.87 6.87 6.87
60 60 60
Ba 0.127 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.127 0.624
Ba 0.624 0.624 0.127
Tl 0.000 0.000 0.000
Rh 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4HfCd.
The XRD pattern shows main peaks at: 25.1°(0.28), 29.5°(1.0), 30.8°(0.34), 44.2°(0.12), 47.0°(0.36), 51.5°(0.31), 58.1°(0.06), 60.5°(0.11), 61.2°(0.15), 70.1°(0.06), 72.3°(0.22), 83.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-64207 | 7.10 7.10 7.10
60 60 60
Ba 0.124 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.124 0.625
Ba 0.625 0.625 0.124
Hf 0.000 0.000 0.000
Cd 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: SbXeOF9.
The XRD pattern shows main peaks at: 10.1°(0.14), 17.9°(0.5), 19.0°(0.14), 20.3°(1.0), 21.1°(0.91), 21.7°(0.31), 23.3°(0.64), 24.7°(0.34), 25.2°(0.11), 26.0°(0.14), 26.6°(0.19), 28.2°(0.18), 32.2°(0.18), 34.1°(0.12), 38.1°(0.15), 38.5°(0.15), 41.3°(0.11), 42.4°(0.13), 46.3°(0.17), 48.6... | JVASP-98570 | 8.55 9.75 10.06
110 92 104
Sb 0.926 0.747 0.252
Sb 0.434 0.776 0.586
Sb 0.074 0.253 0.748
Sb 0.566 0.224 0.414
Xe 0.561 0.229 0.879
Xe 0.926 0.795 0.723
Xe 0.439 0.771 0.121
Xe 0.074 0.205 0.277
O 0.103 0.885 0.865
O 0.266 0.787 0.020
O 0.734 0.213 0.980
O 0.897 0.115 0.135
F 0.747 0.140 0.402
F 0.686 0.428 0.866
F 0.8... |
Below is a description of a material. | The chemical formula is: RbBiC4S4N4.
The XRD pattern shows main peaks at: 13.7°(0.37), 14.0°(0.6), 15.9°(0.58), 19.7°(0.93), 21.1°(0.29), 23.2°(0.3), 27.7°(0.12), 28.3°(0.51), 30.1°(1.0), 31.1°(0.63), 31.6°(0.35), 36.4°(0.14), 38.8°(0.62), 40.0°(0.29), 42.5°(0.14), 44.6°(0.24), 45.3°(0.22), 46.0°(0.16), 48.5°(0.14), 51... | JVASP-88718 | 6.46 7.66 11.14
90 90 90
Rb 0.659 0.000 0.500
Rb 0.341 0.500 0.000
Bi 0.003 0.000 0.000
Bi -0.003 0.500 0.500
C 0.558 0.539 0.633
C 0.115 0.800 0.743
C 0.558 0.461 0.367
C 0.442 0.039 0.867
C 0.115 0.200 0.257
C 0.442 0.961 0.133
C 0.885 0.700 0.243
C 0.885 0.300 0.757
S 0.629 0.087 0.174
S 0.371 0.587 0.326
S 0.847 0.... |
Below is a description of a material. | The chemical formula is: LiVF4.
The XRD pattern shows main peaks at: 15.0°(1.0), 19.0°(0.09), 25.0°(0.57), 25.4°(0.49), 28.7°(0.05), 30.3°(0.11), 33.2°(0.09), 38.8°(0.07), 41.8°(0.11), 45.0°(0.12), 46.2°(0.09), 49.2°(0.13), 51.3°(0.07), 54.4°(0.07), 55.1°(0.08), 58.0°(0.06), 59.6°(0.07), 62.2°(0.07).
Generate atomic st... | JVASP-42233 | 5.10 5.39 6.43
92 113 90
Li -0.001 0.248 0.999
Li 0.001 0.748 0.999
V 0.500 0.998 0.499
V -0.000 0.498 0.499
F 0.235 0.008 0.184
F 0.653 0.689 0.428
F 0.776 0.189 0.428
F 0.050 0.489 0.814
F 0.950 0.508 0.184
F 0.224 0.807 0.570
F 0.347 0.307 0.570
F 0.765 0.989 0.814 |
Below is a description of a material. | The chemical formula is: Ba3Te4O11.
The XRD pattern shows main peaks at: 22.8°(0.07), 27.0°(1.0), 27.6°(0.49), 29.2°(0.4), 37.8°(0.13), 40.0°(0.18), 40.5°(0.19), 47.4°(0.06), 48.5°(0.16), 50.6°(0.12), 51.1°(0.08), 57.5°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom type... | JVASP-98367 | 7.98 9.46 10.03
97 110 103
Ba 0.282 0.544 0.628
Ba 0.307 0.012 0.111
Ba 0.693 0.988 0.889
Ba 0.718 0.456 0.372
Ba 0.855 0.597 0.821
Ba 0.145 0.403 0.179
Te 0.914 0.113 0.300
Te 0.086 0.887 0.700
Te 0.524 0.689 0.060
Te 0.052 0.760 0.282
Te 0.948 0.240 0.718
Te 0.569 0.813 0.461
Te 0.431 0.187 0.539
Te 0.476 0.311 0.940... |
Below is a description of a material. | The chemical formula is: Ba4TeMo.
The XRD pattern shows main peaks at: 15.4°(0.11), 25.3°(0.22), 29.7°(1.0), 31.1°(0.48), 36.0°(0.07), 44.5°(0.09), 47.4°(0.38), 51.9°(0.34), 61.0°(0.12), 61.7°(0.19), 72.9°(0.24), 76.5°(0.05), 84.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-64276 | 7.05 7.05 7.05
60 60 60
Ba 0.125 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.125 0.625
Ba 0.625 0.625 0.125
Te 0.000 0.000 0.000
Mo 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: ZnCu2GeTe4.
The XRD pattern shows main peaks at: 25.4°(1.0), 29.4°(0.06), 42.1°(0.65), 49.8°(0.35), 60.9°(0.07), 67.2°(0.15), 76.9°(0.15), 82.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-91614 | 6.08 6.08 7.43
114 114 90
Zn 0.750 0.250 0.500
Cu 0.000 0.000 0.000
Cu 0.250 0.750 0.500
Ge 0.500 0.500 0.000
Te 0.624 0.111 0.747
Te 0.123 0.636 0.747
Te 0.889 0.877 0.253
Te 0.364 0.376 0.253 |
Below is a description of a material. | The chemical formula is: TmPaO4.
The XRD pattern shows main peaks at: 28.9°(1.0), 33.5°(0.34), 48.2°(0.5), 57.2°(0.41), 60.0°(0.08), 77.9°(0.11), 80.4°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-53445 | 7.55 10.00 6.55
29 54 40
Tm 0.000 0.000 0.000
Tm 0.750 0.500 0.000
Pa 0.500 0.000 0.000
Pa 0.250 0.500 0.000
O 0.131 -0.006 0.256
O 0.375 0.006 0.744
O 0.619 0.006 0.244
O 0.131 0.494 0.756
O 0.375 0.494 0.256
O 0.875 -0.006 0.756
O 0.875 0.506 0.244
O 0.619 0.506 0.744 |
Below is a description of a material. | The chemical formula is: BeRuBr4.
The XRD pattern shows main peaks at: 17.6°(0.35), 20.4°(0.15), 29.0°(0.17), 34.2°(1.0), 35.7°(0.61), 41.5°(0.12), 45.4°(0.1), 46.6°(0.06), 51.4°(0.06), 54.8°(0.37), 60.1°(0.32), 63.2°(0.07), 71.0°(0.13), 71.9°(0.22), 85.7°(0.24).
Generate atomic structure description with lattice lengt... | JVASP-65034 | 6.16 6.16 6.16
60 60 60
Be 0.000 0.000 0.000
Ru 0.250 0.250 0.250
Br 0.126 0.625 0.625
Br 0.625 0.625 0.625
Br 0.625 0.126 0.625
Br 0.625 0.625 0.126 |
Below is a description of a material. | The chemical formula is: TbSb2Pd.
The XRD pattern shows main peaks at: 9.3°(0.08), 27.4°(0.08), 34.1°(1.0), 34.6°(0.11), 37.7°(0.1), 40.5°(0.38), 52.1°(0.09), 54.3°(0.07), 56.5°(0.12), 58.5°(0.12), 68.0°(0.09), 69.5°(0.25), 71.8°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-90632 | 4.46 4.46 9.54
90 90 90
Tb 0.750 0.750 0.744
Tb 0.250 0.250 0.256
Sb 0.250 0.750 0.000
Sb 0.750 0.250 0.000
Sb 0.750 0.750 0.335
Sb 0.250 0.250 0.665
Pd 0.250 0.750 0.500
Pd 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: Ba4TeW.
The XRD pattern shows main peaks at: 25.6°(0.31), 30.1°(1.0), 31.5°(0.37), 45.1°(0.13), 48.0°(0.34), 52.6°(0.31), 59.4°(0.06), 61.8°(0.13), 62.6°(0.15), 71.8°(0.07), 74.0°(0.23), 77.6°(0.05), 85.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-63974 | 6.96 6.96 6.96
60 60 60
Ba 0.124 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.124 0.625
Ba 0.625 0.625 0.124
Te 0.250 0.250 0.250
W 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Na4WO4.
The XRD pattern shows main peaks at: 17.6°(0.57), 22.1°(1.0), 25.0°(0.23), 33.6°(0.77), 35.6°(0.05), 36.9°(0.24), 40.0°(0.38), 41.2°(0.13), 42.3°(0.12), 45.1°(0.1), 49.8°(0.17), 55.5°(0.25), 56.5°(0.16), 57.8°(0.12), 64.4°(0.12), 68.6°(0.18), 70.6°(0.14), 74.2°(0.07), 75.8°(0.05), 81.3°... | JVASP-42416 | 4.87 5.60 5.60
100 115 64
Na 0.412 0.389 0.214
Na 0.198 0.214 0.611
Na 0.802 0.786 0.389
Na 0.588 0.611 0.786
W 0.000 0.000 0.000
O 0.917 0.337 0.172
O 0.745 0.172 0.663
O 0.255 0.828 0.337
O 0.083 0.663 0.828 |
Below is a description of a material. | The chemical formula is: Ba4CaPt.
The XRD pattern shows main peaks at: 15.3°(0.19), 17.7°(0.07), 25.1°(0.22), 29.5°(1.0), 30.9°(0.44), 35.8°(0.07), 40.2°(0.06), 44.2°(0.1), 47.1°(0.33), 51.5°(0.31), 60.5°(0.13), 61.3°(0.19), 72.3°(0.23), 83.4°(0.07).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-64550 | 7.10 7.10 7.10
60 60 60
Ba 0.118 0.627 0.627
Ba 0.627 0.627 0.627
Ba 0.627 0.118 0.627
Ba 0.627 0.627 0.118
Ca 0.250 0.250 0.250
Pt 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: CaHfO3.
The XRD pattern shows main peaks at: 22.2°(0.89), 31.1°(0.26), 31.7°(1.0), 32.2°(0.21), 38.6°(0.09), 39.5°(0.08), 45.4°(0.37), 50.4°(0.1), 51.1°(0.31), 51.8°(0.06), 55.7°(0.2), 56.1°(0.12), 57.0°(0.25), 66.1°(0.13), 70.1°(0.06), 75.1°(0.08).
Generate atomic structure description with la... | JVASP-49953 | 5.57 5.75 7.99
90 90 90
Ca 0.013 0.950 0.750
Ca 0.487 0.450 0.750
Ca 0.513 0.550 0.250
Ca 0.987 0.050 0.250
Hf 0.000 0.500 0.000
Hf 0.000 0.500 0.500
Hf 0.500 0.000 0.000
Hf 0.500 0.000 0.500
O 0.801 0.799 0.055
O 0.699 0.299 0.445
O 0.699 0.299 0.055
O 0.604 0.038 0.750
O 0.396 0.962 0.250
O 0.199 0.201 0.555
O 0.301 ... |
Below is a description of a material. | The chemical formula is: SrAs3.
The XRD pattern shows main peaks at: 25.0°(0.17), 28.3°(0.1), 30.3°(0.07), 30.9°(1.0), 32.2°(0.45), 32.8°(0.35), 36.9°(0.11), 38.5°(0.21), 39.8°(0.09), 41.2°(0.09), 41.7°(0.16), 47.1°(0.25), 52.1°(0.13), 55.4°(0.09), 55.9°(0.08), 56.7°(0.09), 57.6°(0.08), 58.6°(0.11), 68.5°(0.09), 86.6°(... | JVASP-90816 | 5.91 6.19 7.16
93 124 72
Sr 0.333 0.664 0.664
Sr 0.667 0.336 0.336
As 0.790 0.007 0.007
As 0.210 -0.007 0.993
As 0.607 0.868 0.410
As 0.393 0.132 0.590
As 0.936 0.590 0.133
As 0.064 0.410 0.867 |
Below is a description of a material. | The chemical formula is: NaBeGe4.
The XRD pattern shows main peaks at: 19.6°(0.98), 38.0°(1.0), 39.8°(0.82), 46.2°(0.33), 50.7°(0.23), 61.3°(0.3), 67.5°(0.3), 71.0°(0.18), 80.1°(0.1), 81.3°(0.29), 85.7°(0.08), 89.0°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64958 | 5.55 5.55 5.55
60 60 60
Na 0.250 0.250 0.250
Be 0.000 0.000 0.000
Ge 0.626 0.123 0.626
Ge 0.123 0.626 0.626
Ge 0.626 0.626 0.626
Ge 0.626 0.626 0.123 |
Below is a description of a material. | The chemical formula is: Ba4VCl.
The XRD pattern shows main peaks at: 15.3°(0.6), 25.1°(0.06), 29.5°(1.0), 30.9°(0.7), 35.8°(0.27), 39.1°(0.18), 47.0°(0.34), 51.5°(0.36), 54.0°(0.13), 60.5°(0.12), 61.2°(0.3), 64.3°(0.07), 66.5°(0.08), 72.3°(0.22), 75.8°(0.06), 83.4°(0.06), 84.0°(0.06).
Generate atomic structure descrip... | JVASP-64686 | 7.10 7.10 7.10
60 60 60
Ba 0.124 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.124 0.625
Ba 0.625 0.625 0.124
V 0.000 0.000 0.000
Cl 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: KH3SO6.
The XRD pattern shows main peaks at: 9.8°(0.58), 12.6°(0.12), 17.3°(0.1), 19.6°(0.43), 22.4°(0.24), 26.2°(1.0), 28.2°(0.21), 29.6°(0.25), 30.9°(0.2), 31.5°(0.16), 32.8°(0.65), 35.1°(0.13), 38.8°(0.16), 39.8°(0.11), 40.2°(0.1), 44.7°(0.27), 45.3°(0.15), 48.5°(0.1), 50.2°(0.11), 57.9°(0.1... | JVASP-98623 | 9.83 9.83 7.40
88 91 134
K 0.201 0.559 0.121
K 0.559 0.201 0.379
K 0.799 0.441 0.879
K 0.441 0.799 0.621
H 0.136 0.235 0.922
H 0.765 0.864 0.422
H 0.864 0.765 0.078
H 0.166 0.073 0.379
H 0.073 0.166 0.121
H 0.235 0.136 0.578
H 0.927 0.834 0.879
H 0.283 0.357 0.449
H 0.357 0.283 0.051
H 0.717 0.643 0.551
H 0.643 0.717 0... |
Below is a description of a material. | The chemical formula is: WSe2.
The XRD pattern shows main peaks at: 13.4°(0.97), 31.0°(0.37), 31.8°(0.08), 33.9°(0.16), 37.3°(1.0), 46.6°(0.52), 55.2°(0.29), 57.1°(0.14), 68.5°(0.18), 75.0°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-75 | 3.33 3.33 13.23
90 90 120
W 0.667 0.333 0.250
W 0.333 0.667 0.750
Se 0.333 0.667 0.123
Se 0.667 0.333 0.623
Se 0.333 0.667 0.377
Se 0.667 0.333 0.877 |
Below is a description of a material. | The chemical formula is: Ba4LiGa.
The XRD pattern shows main peaks at: 14.9°(0.79), 28.8°(1.0), 30.1°(0.83), 34.8°(0.29), 38.1°(0.22), 45.8°(0.4), 50.1°(0.42), 52.6°(0.18), 58.8°(0.15), 59.5°(0.35), 62.5°(0.08), 64.6°(0.1), 70.2°(0.26), 73.6°(0.06), 80.8°(0.08), 81.5°(0.08), 84.1°(0.05).
Generate atomic structure descr... | JVASP-64616 | 7.28 7.28 7.28
60 60 60
Ba 0.129 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.129 0.624
Ba 0.624 0.624 0.129
Li 0.000 0.000 0.000
Ga 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4HgBi.
The XRD pattern shows main peaks at: 25.0°(0.4), 29.4°(1.0), 30.7°(0.26), 44.0°(0.18), 46.8°(0.35), 51.3°(0.3), 57.9°(0.08), 60.2°(0.13), 61.0°(0.11), 69.8°(0.09), 72.0°(0.23), 83.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64337 | 7.13 7.13 7.13
60 60 60
Ba 0.129 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.129 0.624
Ba 0.624 0.624 0.129
Hg 0.000 0.000 0.000
Bi 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: LiMg.
The XRD pattern shows main peaks at: 20.5°(0.35), 27.5°(0.21), 33.4°(0.18), 37.0°(1.0), 46.7°(0.1), 53.1°(0.07), 54.4°(0.06), 66.7°(0.19), 78.8°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90586 | 10.80 3.45 4.86
90 116 90
Li 0.867 0.500 0.617
Li 0.633 0.000 0.383
Li 0.367 0.000 0.617
Li 0.133 0.500 0.383
Mg 0.616 0.500 0.866
Mg 0.884 0.000 0.134
Mg 0.116 0.000 0.866
Mg 0.384 0.500 0.134 |
Below is a description of a material. | The chemical formula is: Ba4VZn.
The XRD pattern shows main peaks at: 15.4°(0.41), 25.2°(0.1), 29.7°(1.0), 31.0°(0.74), 36.0°(0.2), 39.3°(0.13), 47.3°(0.38), 51.8°(0.36), 54.3°(0.1), 60.8°(0.14), 61.6°(0.3), 64.6°(0.05), 66.9°(0.06), 72.7°(0.24), 76.2°(0.06), 83.9°(0.07), 84.5°(0.06).
Generate atomic structure descript... | JVASP-63930 | 7.06 7.06 7.06
60 60 60
Ba 0.125 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.125 0.625
Ba 0.625 0.625 0.125
V 0.250 0.250 0.250
Zn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4SiSn.
The XRD pattern shows main peaks at: 15.6°(0.37), 18.0°(0.05), 25.6°(0.13), 30.1°(1.0), 31.5°(0.66), 36.6°(0.16), 40.0°(0.1), 45.2°(0.06), 48.1°(0.41), 52.7°(0.36), 55.3°(0.08), 61.9°(0.15), 62.7°(0.28), 74.1°(0.26), 77.7°(0.06), 85.5°(0.07), 86.3°(0.06).
Generate atomic structure desc... | JVASP-64110 | 6.95 6.95 6.95
60 60 60
Ba 0.126 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.126 0.625
Ba 0.625 0.625 0.126
Si 0.250 0.250 0.250
Sn 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-86105 | 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: KBaZr.
The XRD pattern shows main peaks at: 17.8°(0.61), 29.3°(1.0), 34.5°(0.35), 42.0°(0.18), 45.9°(0.16), 52.0°(0.39), 55.4°(0.12), 60.8°(0.11), 64.0°(0.12), 69.0°(0.16), 79.5°(0.07), 84.1°(0.2), 86.9°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-64278 | 6.09 6.09 6.09
60 60 60
K 0.000 0.000 0.000
Ba 0.750 0.750 0.750
Zr 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: PaZn3.
The XRD pattern shows main peaks at: 16.2°(0.07), 26.2°(0.41), 28.3°(0.22), 32.8°(0.26), 38.9°(1.0), 41.4°(0.18), 43.8°(0.08), 48.8°(0.09), 50.9°(0.09), 53.8°(0.13), 58.5°(0.18), 61.9°(0.07), 65.2°(0.1), 72.5°(0.13), 73.9°(0.15), 74.2°(0.17), 79.6°(0.07).
Generate atomic structure descri... | JVASP-91995 | 6.31 6.31 4.36
90 90 120
Pa 0.333 0.667 0.750
Pa 0.667 0.333 0.250
Zn 0.149 0.851 0.250
Zn 0.851 0.702 0.750
Zn 0.298 0.149 0.750
Zn 0.851 0.149 0.750
Zn 0.149 0.298 0.250
Zn 0.702 0.851 0.250 |
Below is a description of a material. | The chemical formula is: Y3Sn.
The XRD pattern shows main peaks at: 30.3°(0.23), 32.1°(0.28), 34.4°(1.0), 44.8°(0.15), 53.9°(0.19), 58.7°(0.2), 64.1°(0.21), 65.5°(0.14), 83.8°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37701 | 6.80 6.80 5.58
90 90 120
Y 0.657 0.829 0.250
Y 0.171 0.829 0.250
Y 0.171 0.343 0.250
Y 0.343 0.171 0.750
Y 0.829 0.171 0.750
Y 0.829 0.657 0.750
Sn 0.333 0.667 0.750
Sn 0.667 0.333 0.250 |
Below is a description of a material. | The chemical formula is: Ba4CrCo.
The XRD pattern shows main peaks at: 15.5°(0.45), 25.4°(0.08), 29.9°(1.0), 31.3°(0.71), 36.3°(0.22), 39.7°(0.13), 47.7°(0.36), 52.3°(0.34), 54.9°(0.09), 61.4°(0.13), 62.2°(0.29), 65.3°(0.05), 67.6°(0.05), 73.5°(0.21), 77.0°(0.05), 84.8°(0.07), 85.5°(0.06).
Generate atomic structure des... | JVASP-64022 | 7.00 7.00 7.00
60 60 60
Ba 0.126 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.126 0.625
Ba 0.625 0.625 0.126
Cr 0.000 0.000 0.000
Co 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: BeCd4Rh.
The XRD pattern shows main peaks at: 19.9°(0.55), 23.0°(0.1), 32.8°(0.11), 38.6°(1.0), 40.4°(0.67), 47.0°(0.17), 51.6°(0.11), 62.4°(0.3), 68.7°(0.31), 72.3°(0.08), 81.7°(0.12), 82.9°(0.24).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65113 | 5.46 5.46 5.46
60 60 60
Be 0.000 0.000 0.000
Cd 0.125 0.625 0.625
Cd 0.625 0.625 0.625
Cd 0.625 0.125 0.625
Cd 0.625 0.625 0.125
Rh 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: SiO2.
The XRD pattern shows main peaks at: 13.6°(0.31), 16.7°(0.1), 19.4°(1.0), 21.6°(0.51), 29.1°(0.21), 32.3°(0.08), 33.9°(0.22), 43.9°(0.06), 45.3°(0.06), 52.8°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-97444 | 6.70 6.70 9.18
90 90 104
Si 0.681 0.928 0.415
Si 0.928 0.681 0.915
Si 0.319 0.072 0.915
Si 0.681 0.928 0.085
Si 0.319 0.072 0.585
Si 0.072 0.319 0.415
Si 0.928 0.681 0.585
Si 0.072 0.319 0.085
O 0.500 0.000 0.000
O 0.607 0.860 0.250
O 0.140 0.393 0.250
O 0.884 0.116 0.411
O 0.734 0.734 0.000
O 0.116 0.884 0.911
O 0.266... |
Below is a description of a material. | The chemical formula is: MgB12C2.
The XRD pattern shows main peaks at: 22.4°(0.1), 26.6°(0.73), 29.5°(0.2), 31.9°(0.21), 36.9°(0.97), 37.6°(0.1), 39.1°(0.42), 42.0°(1.0), 44.0°(0.54), 45.8°(0.12), 47.7°(0.26), 54.6°(0.18), 56.2°(0.11), 60.6°(0.34), 66.6°(0.13), 73.9°(0.3), 74.5°(0.41), 77.3°(0.16).
Generate atomic stru... | JVASP-88165 | 5.62 6.91 6.91
70 66 66
Mg 0.250 0.112 0.388
Mg 0.750 0.888 0.612
B 0.175 0.137 0.033
B 0.833 0.147 0.188
B 0.097 0.904 0.225
B 0.333 0.688 0.647
B 0.906 0.275 0.912
B 0.774 0.904 0.225
B 0.226 0.096 0.775
B 0.597 0.725 0.404
B 0.155 0.533 0.637
B 0.403 0.275 0.596
B 0.094 0.725 0.088
B 0.825 0.863 0.967
B 0.726 0.275 ... |
Below is a description of a material. | The chemical formula is: CaCdAu.
The XRD pattern shows main peaks at: 15.6°(0.2), 22.8°(0.9), 23.3°(0.59), 24.1°(0.58), 25.8°(0.18), 31.2°(0.18), 31.9°(0.4), 33.4°(1.0), 36.7°(0.73), 38.7°(0.86), 40.5°(0.18), 41.6°(0.52), 42.0°(0.57), 43.5°(0.45), 44.4°(0.28), 47.7°(0.22), 48.3°(0.19), 48.7°(0.2), 60.6°(0.38), 67.9°(0.... | JVASP-86852 | 4.34 7.37 8.91
90 90 90
Ca 0.250 0.547 0.818
Ca 0.750 0.953 0.318
Ca 0.750 0.453 0.182
Ca 0.250 0.047 0.682
Cd 0.750 0.359 0.560
Cd 0.250 0.641 0.440
Cd 0.250 0.141 0.060
Cd 0.750 0.859 0.940
Au 0.250 0.742 0.130
Au 0.250 0.242 0.370
Au 0.750 0.258 0.870
Au 0.750 0.758 0.630 |
Below is a description of a material. | The chemical formula is: FeOF.
The XRD pattern shows main peaks at: 6.3°(0.08), 22.7°(0.11), 26.6°(0.9), 27.9°(1.0), 31.4°(0.06), 36.8°(0.71), 41.3°(0.17), 42.2°(0.13), 48.9°(0.06), 50.2°(0.1), 52.2°(0.11), 54.1°(0.16), 55.6°(0.25), 56.8°(0.05), 64.8°(0.15), 69.7°(0.06), 70.4°(0.07), 71.3°(0.09), 71.9°(0.1).
Generate a... | JVASP-48170 | 4.59 2.88 14.02
90 92 90
Fe 0.000 0.000 0.000
Fe 0.955 0.000 0.675
Fe 0.045 0.000 0.325
Fe 0.413 0.500 0.842
Fe 0.500 0.500 0.500
Fe 0.587 0.500 0.158
O 0.184 0.500 0.941
O 0.236 0.000 0.782
O 0.313 0.000 0.434
O 0.687 0.000 0.566
O 0.764 0.000 0.218
O 0.816 0.500 0.059
F 0.715 0.500 0.743
F 0.813 0.500 0.389
F 0.676 0... |
Below is a description of a material. | The chemical formula is: AuSeCl7.
The XRD pattern shows main peaks at: 11.7°(1.0), 14.4°(0.27), 15.3°(0.94), 15.8°(0.39), 21.1°(0.6), 22.4°(0.59), 22.8°(0.35), 23.6°(0.61), 24.5°(0.15), 27.5°(0.2), 27.8°(0.36), 29.1°(0.21), 32.4°(0.25), 34.7°(0.57), 37.9°(0.13), 41.5°(0.2), 43.1°(0.22), 43.7°(0.18), 46.1°(0.14), 50.3°(... | JVASP-5506 | 8.38 9.99 12.23
90 108 90
Au 0.776 0.080 0.945
Au 0.224 0.580 0.555
Au 0.224 0.920 0.055
Au 0.776 0.420 0.445
Se 0.757 0.705 0.003
Se 0.243 0.205 0.497
Se 0.243 0.295 0.997
Se 0.757 0.795 0.503
Cl 0.938 0.252 0.053
Cl 0.732 0.300 0.278
Cl 0.268 0.800 0.222
Cl 0.268 0.700 0.722
Cl 0.732 0.200 0.778
Cl 0.717 0.950 0.369
... |
Below is a description of a material. | The chemical formula is: RbPrP3HO10.
The XRD pattern shows main peaks at: 10.9°(0.59), 12.0°(0.23), 14.0°(0.2), 17.3°(0.12), 22.0°(0.19), 22.4°(0.15), 24.2°(0.14), 26.1°(0.48), 26.9°(0.12), 28.1°(1.0), 28.6°(0.34), 29.1°(0.18), 29.7°(0.32), 32.8°(0.14), 33.9°(0.09), 36.6°(0.12), 40.9°(0.11), 41.8°(0.12), 43.1°(0.13), 4... | JVASP-98108 | 7.10 7.69 8.71
73 74 82
Rb 0.297 0.303 0.972
Rb 0.703 0.697 0.028
Pr 0.729 0.634 0.509
Pr 0.271 0.366 0.491
P 0.822 0.299 0.346
P 0.832 0.228 0.818
P 0.168 0.772 0.182
P 0.357 0.964 0.354
P 0.178 0.701 0.654
P 0.643 0.036 0.646
H 0.812 0.186 0.083
H 0.188 0.814 0.917
O 0.633 0.422 0.372
O 0.042 0.641 0.571
O 0.702 0.39... |
Below is a description of a material. | The chemical formula is: Ba4GaSb.
The XRD pattern shows main peaks at: 15.5°(0.17), 25.4°(0.19), 29.8°(1.0), 31.2°(0.56), 36.2°(0.11), 44.7°(0.08), 47.6°(0.39), 52.1°(0.36), 61.2°(0.14), 62.0°(0.23), 73.2°(0.24), 76.8°(0.06), 84.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-64553 | 7.02 7.02 7.02
60 60 60
Ba 0.122 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.122 0.626
Ba 0.626 0.626 0.122
Ga 0.250 0.250 0.250
Sb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: K2Ta15O32.
The XRD pattern shows main peaks at: 7.4°(1.0), 16.4°(0.46), 18.0°(0.38), 21.7°(0.37), 23.7°(0.28), 27.2°(0.74), 28.1°(0.53), 29.1°(0.4), 32.0°(0.41), 35.1°(0.71), 36.4°(0.31), 37.5°(0.28), 43.3°(0.19), 44.9°(0.21), 62.7°(0.33).
Generate atomic structure description with lattice leng... | JVASP-97816 | 12.81 12.81 12.81
35 35 35
K 0.860 0.860 0.860
K 0.140 0.140 0.140
Ta 0.363 0.363 0.363
Ta 0.500 0.500 0.500
Ta 0.973 0.298 0.429
Ta 0.429 0.973 0.298
Ta 0.027 0.702 0.571
Ta 0.702 0.571 0.027
Ta 0.298 0.429 0.973
Ta 0.770 0.184 0.947
Ta 0.184 0.947 0.770
Ta 0.947 0.770 0.184
Ta 0.230 0.816 0.053
Ta 0.816 0.053 0.230
T... |
Below is a description of a material. | The chemical formula is: Ba4BeP.
The XRD pattern shows main peaks at: 15.8°(0.97), 30.4°(1.0), 31.8°(1.0), 36.9°(0.43), 40.3°(0.29), 48.5°(0.33), 53.2°(0.37), 55.8°(0.24), 62.5°(0.13), 63.3°(0.41), 66.5°(0.1), 68.8°(0.13), 74.8°(0.21), 78.5°(0.06), 86.5°(0.07), 87.2°(0.09).
Generate atomic structure description with la... | JVASP-63976 | 6.89 6.89 6.89
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
Be 0.250 0.250 0.250
P 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: CeAlO3.
The XRD pattern shows main peaks at: 23.5°(0.48), 33.5°(1.0), 41.4°(0.48), 48.2°(0.39), 54.3°(0.25), 60.0°(0.43), 70.5°(0.23), 75.5°(0.12), 80.4°(0.19), 85.2°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86506 | 3.78 3.78 3.78
90 90 90
Ce 0.500 0.500 0.500
Al 0.000 0.000 0.000
O 0.000 0.500 0.000
O 0.000 0.000 0.500
O 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: CeP2.
The XRD pattern shows main peaks at: 16.6°(0.11), 23.1°(1.0), 25.1°(0.29), 27.8°(0.31), 28.7°(0.56), 29.3°(0.18), 31.2°(0.27), 35.8°(0.63), 36.6°(0.73), 37.4°(0.24), 38.0°(0.19), 39.7°(0.14), 40.6°(0.28), 45.3°(0.2), 49.3°(0.14), 51.3°(0.25), 54.8°(0.13), 58.3°(0.11), 62.3°(0.14), 68.1°(0... | JVASP-86682 | 4.03 6.42 9.68
90 96 90
Ce 0.216 0.315 0.138
Ce 0.784 0.685 0.862
Ce 0.284 0.815 0.362
Ce 0.716 0.185 0.638
P 0.209 0.855 0.672
P 0.791 0.145 0.328
P 0.149 0.369 0.449
P 0.351 0.869 0.051
P 0.709 0.645 0.172
P 0.649 0.131 0.949
P 0.851 0.631 0.551
P 0.291 0.355 0.828 |
Below is a description of a material. | The chemical formula is: Ba4HfBr.
The XRD pattern shows main peaks at: 15.0°(0.09), 24.6°(0.26), 29.0°(1.0), 30.3°(0.44), 35.1°(0.06), 43.4°(0.1), 46.1°(0.38), 50.5°(0.34), 59.3°(0.13), 60.0°(0.19), 68.7°(0.06), 70.8°(0.25), 74.2°(0.06), 81.5°(0.07).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-64465 | 7.23 7.23 7.23
60 60 60
Ba 0.123 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.123 0.626
Ba 0.626 0.626 0.123
Hf 0.000 0.000 0.000
Br 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: MnTlCl3.
The XRD pattern shows main peaks at: 17.8°(0.23), 25.2°(1.0), 31.0°(0.54), 36.1°(0.33), 40.4°(0.08), 41.5°(0.05), 44.5°(0.36), 51.7°(0.23), 58.6°(0.11), 61.7°(0.08), 64.6°(0.1), 70.6°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-98737 | 7.05 7.05 10.05
90 90 90
Mn 0.000 0.500 0.000
Mn 0.500 0.000 0.500
Mn 0.500 0.000 0.000
Mn 0.000 0.500 0.500
Tl 0.971 0.005 0.750
Tl 0.529 0.505 0.250
Tl 0.029 0.995 0.250
Tl 0.471 0.495 0.750
Cl 0.500 0.046 0.250
Cl -0.000 0.454 0.250
Cl 0.717 0.283 0.523
Cl 0.717 0.283 0.977
Cl 0.217 0.217 0.523
Cl 0.783 0.783 0.023
... |
Below is a description of a material. | The chemical formula is: Li4CoO2F2.
The XRD pattern shows main peaks at: 17.4°(0.32), 19.0°(0.35), 23.6°(0.1), 26.8°(1.0), 27.8°(0.96), 35.3°(0.08), 36.0°(0.18), 37.4°(0.59), 39.9°(0.18), 43.6°(0.23), 45.2°(0.31), 49.2°(0.29), 50.7°(0.16), 55.6°(0.19), 57.2°(0.12), 59.0°(0.1), 61.1°(0.1), 63.4°(0.19), 65.8°(0.1), 69.0°... | JVASP-42811 | 3.71 5.48 5.09
88 111 70
Li 0.380 0.469 0.230
Li 0.191 0.158 0.539
Li 0.809 0.842 0.461
Li 0.620 0.531 0.770
Co 0.000 0.000 0.000
O 0.731 0.183 0.644
O 0.269 0.817 0.356
F 0.902 0.380 0.184
F 0.098 0.620 0.816 |
Below is a description of a material. | The chemical formula is: Li2V3S6.
The XRD pattern shows main peaks at: 11.9°(1.0), 32.0°(0.11), 32.5°(0.19), 36.9°(0.15), 40.4°(0.3), 44.5°(0.08), 57.0°(0.13), 58.4°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-50405 | 5.60 5.60 14.82
90 89 119
Li 0.333 0.667 0.250
Li 0.333 0.667 0.750
Li 0.667 0.333 0.750
Li 0.667 0.333 0.250
V -0.000 0.675 -0.000
V -0.000 0.325 0.500
V 0.325 0.325 -0.000
V 0.325 -0.000 0.500
V 0.675 0.675 0.500
V 0.675 -0.000 -0.000
S 0.667 0.333 0.597
S 0.667 0.333 0.097
S 0.333 0.667 0.903
S 0.000 -0.000 0.899
S ... |
Below is a description of a material. | The chemical formula is: Ba4TcCl.
The XRD pattern shows main peaks at: 15.9°(0.36), 26.1°(0.11), 30.7°(1.0), 32.1°(0.63), 37.2°(0.18), 40.7°(0.1), 49.0°(0.33), 53.6°(0.33), 56.3°(0.09), 63.1°(0.12), 63.9°(0.26), 75.5°(0.21), 79.3°(0.05), 87.4°(0.06), 88.1°(0.06).
Generate atomic structure description with lattice lengt... | JVASP-64111 | 6.84 6.84 6.84
60 60 60
Ba 0.122 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.122 0.626
Ba 0.626 0.626 0.122
Tc 0.000 0.000 0.000
Cl 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ca3SiBr2.
The XRD pattern shows main peaks at: 7.9°(0.35), 23.7°(0.06), 24.3°(0.18), 25.9°(0.22), 27.2°(0.9), 30.1°(1.0), 31.9°(0.37), 35.8°(0.35), 41.6°(0.81), 44.7°(0.31), 50.4°(0.17), 52.2°(0.21), 75.9°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-86279 | 11.52 11.52 11.52
21 21 21
Ca 0.124 0.124 0.124
Ca 0.000 0.000 0.000
Ca 0.876 0.876 0.876
Si 0.500 0.500 0.500
Br 0.715 0.715 0.715
Br 0.285 0.285 0.285 |
Below is a description of a material. | The chemical formula is: BiPO4.
The XRD pattern shows main peaks at: 18.7°(0.69), 22.5°(1.0), 24.7°(0.95), 25.3°(0.98), 30.6°(0.98), 31.2°(0.32), 35.7°(0.52), 40.1°(0.91), 41.0°(0.23), 42.2°(0.38), 43.0°(0.2), 44.4°(0.25), 47.4°(0.37), 48.5°(0.21), 51.5°(0.2), 54.5°(0.46), 56.8°(0.16), 61.5°(0.26), 69.7°(0.21), 73.0°(0... | JVASP-85930 | 4.76 4.75 7.20
90 90 95
Bi 0.863 0.863 0.500
Bi 0.137 0.137 -0.000
P 0.347 0.346 0.500
P 0.653 0.654 -0.000
O 0.194 0.193 0.331
O 0.684 0.333 0.000
O 0.806 0.807 0.831
O 0.806 0.807 0.169
O 0.194 0.193 0.669
O 0.316 0.667 0.500
O 0.667 0.314 0.500
O 0.333 0.686 0.000 |
Below is a description of a material. | The chemical formula is: LaBe2Rh.
The XRD pattern shows main peaks at: 23.6°(1.0), 39.0°(0.98), 46.1°(0.5), 56.3°(0.16), 61.9°(0.21), 70.6°(0.32), 75.6°(0.14), 83.7°(0.09), 88.5°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64959 | 4.62 4.62 4.62
120 120 89
La 0.500 0.500 0.000
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500
Rh 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: Ba4YMn.
The XRD pattern shows main peaks at: 15.5°(0.29), 25.4°(0.13), 29.9°(1.0), 31.2°(0.58), 36.2°(0.16), 39.6°(0.09), 47.6°(0.34), 52.2°(0.33), 54.8°(0.06), 61.3°(0.13), 62.1°(0.25), 73.3°(0.22), 76.9°(0.06), 84.6°(0.07), 85.3°(0.05).
Generate atomic structure description with lattice lengt... | JVASP-64618 | 7.01 7.01 7.01
60 60 60
Ba 0.128 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.128 0.624
Ba 0.624 0.624 0.128
Y 0.000 0.000 0.000
Mn 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: BaNaIn.
The XRD pattern shows main peaks at: 18.9°(0.82), 31.1°(1.0), 36.7°(0.46), 44.6°(0.19), 48.9°(0.19), 55.4°(0.4), 59.1°(0.15), 64.9°(0.12), 68.3°(0.15), 73.7°(0.15), 85.3°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64393 | 5.75 5.75 5.75
60 60 60
Ba 0.750 0.750 0.750
Na 0.500 0.500 0.500
In 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: TbSi2Pd2.
The XRD pattern shows main peaks at: 23.1°(0.28), 34.5°(0.28), 35.3°(1.0), 36.1°(0.18), 43.3°(0.38), 50.8°(0.11), 57.6°(0.18), 62.9°(0.12), 64.4°(0.16), 74.3°(0.24).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15346 | 4.18 4.18 5.79
111 111 90
Tb 0.000 0.000 0.000
Si 0.383 0.383 0.765
Si 0.617 0.617 0.235
Pd 0.750 0.250 0.500
Pd 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: Ba4CoPb.
The XRD pattern shows main peaks at: 15.6°(0.11), 18.1°(0.07), 25.7°(0.24), 30.2°(1.0), 31.6°(0.39), 45.2°(0.1), 48.2°(0.34), 52.7°(0.28), 62.0°(0.13), 62.8°(0.17), 72.0°(0.05), 74.2°(0.23), 85.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-64282 | 6.94 6.94 6.94
60 60 60
Ba 0.125 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.125 0.625
Ba 0.625 0.625 0.125
Co 0.250 0.250 0.250
Pb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4ZrNb.
The XRD pattern shows main peaks at: 15.9°(0.15), 26.2°(0.17), 30.8°(1.0), 32.2°(0.52), 37.4°(0.1), 46.2°(0.07), 49.2°(0.34), 53.9°(0.31), 63.3°(0.11), 64.2°(0.2), 75.9°(0.22), 87.8°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-63933 | 6.81 6.81 6.81
60 60 60
Ba 0.126 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.126 0.625
Ba 0.625 0.625 0.126
Zr 0.000 0.000 0.000
Nb 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: BaSrTi.
The XRD pattern shows main peaks at: 18.8°(0.62), 30.9°(1.0), 36.4°(0.33), 44.3°(0.19), 48.5°(0.15), 55.0°(0.39), 58.7°(0.11), 64.5°(0.11), 67.8°(0.12), 73.2°(0.17), 84.6°(0.06), 89.7°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64063 | 5.78 5.78 5.78
60 60 60
Ba 0.750 0.750 0.750
Sr 0.000 0.000 0.000
Ti 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ba4SnTe.
The XRD pattern shows main peaks at: 15.5°(0.07), 25.4°(0.24), 29.8°(1.0), 31.2°(0.46), 36.2°(0.06), 44.7°(0.11), 47.6°(0.37), 52.1°(0.34), 61.2°(0.14), 62.0°(0.18), 71.0°(0.06), 73.2°(0.25), 76.8°(0.05), 84.5°(0.07).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-64023 | 7.02 7.02 7.02
60 60 60
Ba 0.125 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.125 0.625
Ba 0.625 0.625 0.125
Sn 0.250 0.250 0.250
Te 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba2CaB6O12.
The XRD pattern shows main peaks at: 15.2°(0.21), 17.4°(0.42), 24.7°(0.84), 29.3°(1.0), 30.4°(0.3), 30.8°(0.13), 35.3°(0.22), 38.7°(0.32), 39.5°(0.4), 43.5°(0.4), 46.4°(0.35).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-88374 | 7.15 7.15 7.15
60 60 60
Ba 0.211 0.211 0.211
Ba 0.789 0.789 0.789
Ca 0.000 0.000 0.000
B 0.631 0.757 0.366
B 0.366 0.631 0.757
B 0.369 0.243 0.634
B 0.634 0.369 0.243
B 0.243 0.634 0.369
B 0.757 0.366 0.631
O 0.203 0.457 0.578
O 0.578 0.203 0.457
O 0.457 0.578 0.203
O 0.543 0.422 0.797
O 0.422 0.797 0.543
O 0.797 0.543... |
Below is a description of a material. | The chemical formula is: LiVF4.
The XRD pattern shows main peaks at: 15.1°(0.49), 21.1°(1.0), 23.4°(0.48), 27.7°(0.34), 35.3°(0.46), 39.2°(0.06), 40.9°(0.62), 41.3°(0.32), 42.0°(0.2), 43.5°(0.06), 46.8°(0.1), 47.3°(0.1), 54.5°(0.47), 57.7°(0.06), 64.3°(0.28), 69.5°(0.07), 73.2°(0.06).
Generate atomic structure descript... | JVASP-43530 | 4.52 5.00 11.72
90 90 90
Li 0.000 0.250 0.319
Li 0.000 0.750 0.681
Li 0.500 0.750 0.181
Li 0.500 0.250 0.819
V 0.000 0.250 0.071
V 0.000 0.750 0.929
V 0.500 0.750 0.429
V 0.500 0.250 0.571
F 0.233 0.586 0.816
F 0.233 0.086 0.184
F 0.267 0.586 0.316
F 0.267 0.086 0.684
F 0.261 0.584 0.556
F 0.261 0.084 0.444
F 0.739 0.4... |
Below is a description of a material. | The chemical formula is: Ti4H3Pd2.
The XRD pattern shows main peaks at: 14.0°(0.28), 28.2°(0.06), 32.4°(0.15), 38.2°(1.0), 45.3°(0.31), 47.6°(0.06), 48.2°(0.06), 65.9°(0.1), 78.9°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90047 | 2.83 2.83 12.67
90 90 90
Ti 0.000 0.000 0.339
Ti 0.000 0.000 0.660
Ti 0.500 0.500 0.827
Ti 0.500 0.500 0.173
H 0.500 0.500 -0.000
H 0.500 0.500 0.321
H 0.500 0.500 0.679
Pd 0.000 0.000 -0.000
Pd 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: SrCaI4.
The XRD pattern shows main peaks at: 16.7°(0.2), 23.7°(0.19), 25.1°(1.0), 26.5°(0.33), 32.6°(0.32), 33.7°(0.23), 37.8°(0.16), 40.7°(0.36), 42.5°(0.18), 45.1°(0.07), 46.8°(0.13), 47.6°(0.06), 50.0°(0.14), 51.5°(0.18), 58.2°(0.07), 60.9°(0.08), 65.7°(0.06).
Generate atomic structure descr... | JVASP-42667 | 8.90 8.90 8.90
106 106 115
Sr 0.500 0.000 0.500
Sr 0.000 0.500 0.500
Ca 0.251 0.250 0.001
Ca 0.749 0.750 0.999
I 0.749 0.042 0.291
I 0.694 0.501 0.193
I 0.808 0.001 0.807
I 0.749 0.458 0.706
I 0.251 0.542 0.294
I 0.306 0.499 0.807
I 0.192 0.999 0.193
I 0.251 0.958 0.709 |
Below is a description of a material. | The chemical formula is: Y6TeO12.
The XRD pattern shows main peaks at: 21.6°(0.09), 28.6°(0.32), 29.3°(1.0), 33.8°(0.37), 48.0°(0.32), 49.0°(0.31), 56.8°(0.11), 57.7°(0.24), 58.2°(0.13), 60.9°(0.1), 71.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-49780 | 6.48 6.48 6.48
98 98 98
Y 0.391 0.856 0.685
Y 0.315 0.609 0.144
Y 0.144 0.315 0.609
Y 0.856 0.685 0.391
Y 0.685 0.391 0.856
Y 0.609 0.144 0.315
Te 0.000 0.000 0.000
O 0.823 0.407 0.568
O 0.432 0.177 0.593
O 0.930 0.701 0.034
O 0.593 0.432 0.177
O 0.407 0.568 0.823
O 0.177 0.593 0.432
O 0.568 0.823 0.407
O 0.701 0.034 0... |
Below is a description of a material. | The chemical formula is: K2ZrCdH16C8O24.
The XRD pattern shows main peaks at: 12.9°(0.74), 15.7°(1.0), 20.3°(0.11), 22.3°(0.1), 23.3°(0.5), 25.8°(0.57), 31.7°(0.4), 32.5°(0.39), 35.6°(0.19), 39.2°(0.17), 39.7°(0.33), 41.4°(0.15), 44.7°(0.15), 46.0°(0.38), 47.6°(0.09), 48.4°(0.13), 51.7°(0.2), 53.1°(0.1), 55.8°(0.11), 6... | JVASP-97757 | 9.09 9.09 9.09
103 103 122
K 0.500 0.500 0.000
K 0.750 0.250 0.500
Zr 0.250 0.750 0.500
Cd 0.000 0.000 0.000
H 0.996 0.150 0.667
H 0.483 0.328 0.333
H 0.850 0.517 0.846
H 0.672 0.004 0.154
H 0.139 0.221 0.581
H 0.640 0.558 0.419
H 0.779 0.360 0.919
H 0.442 0.861 0.081
H 0.812 0.893 0.423
H 0.470 0.389 0.577
H 0.107 0.5... |
Below is a description of a material. | The chemical formula is: Ba4ZrSc.
The XRD pattern shows main peaks at: 15.4°(0.37), 25.3°(0.12), 29.8°(1.0), 31.1°(0.68), 36.1°(0.18), 39.4°(0.1), 47.4°(0.35), 51.9°(0.33), 54.5°(0.09), 61.0°(0.13), 61.8°(0.28), 73.0°(0.24), 76.5°(0.05), 84.2°(0.07), 84.9°(0.06).
Generate atomic structure description with lattice lengt... | JVASP-64750 | 7.04 7.04 7.04
60 60 60
Ba 0.124 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.124 0.625
Ba 0.625 0.625 0.124
Zr 0.000 0.000 0.000
Sc 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: HgC2N2.
The XRD pattern shows main peaks at: 18.5°(0.97), 24.2°(1.0), 26.3°(0.22), 29.8°(0.21), 36.1°(0.49), 37.5°(0.08), 41.4°(0.08), 45.7°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-98831 | 8.07 8.07 8.07
107 107 114
Hg 0.375 0.322 0.447
Hg 0.678 0.125 0.053
Hg 0.072 0.625 0.947
Hg 0.875 0.928 0.553
C 0.213 0.360 0.228
C 0.735 0.382 0.272
C 0.618 0.890 0.353
C 0.110 0.463 0.728
C 0.132 0.985 0.772
C 0.640 0.868 0.853
C 0.015 0.787 0.147
C 0.537 0.265 0.647
N -0.003 0.889 0.268
N 0.621 0.730 0.732
N 0.129 ... |
Below is a description of a material. | The chemical formula is: Nb2Ru.
The XRD pattern shows main peaks at: 38.8°(0.26), 39.3°(1.0), 40.9°(0.23), 56.0°(0.09), 57.7°(0.16), 70.2°(0.09), 70.7°(0.16), 71.6°(0.08), 73.4°(0.14), 84.6°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-107746 | 7.01 6.82 2.84
81 74 23
Nb 0.339 0.339 0.661
Nb 0.661 0.661 0.339
Ru 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Be2SiBi.
The XRD pattern shows main peaks at: 17.2°(0.49), 25.7°(1.0), 34.4°(0.2), 34.7°(0.18), 35.7°(0.46), 38.7°(0.57), 49.7°(0.16), 50.6°(0.16), 52.7°(0.12), 56.5°(0.24), 61.8°(0.13), 62.5°(0.18), 64.9°(0.13), 68.5°(0.07), 73.5°(0.12), 78.4°(0.05), 83.0°(0.07), 83.6°(0.07), 85.4°(0.13), 89.0... | JVASP-64881 | 5.79 5.79 5.79
142 142 53
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500
Si 0.750 0.250 0.500
Bi 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Ba4YPb.
The XRD pattern shows main peaks at: 15.0°(0.07), 24.6°(0.29), 28.9°(1.0), 30.2°(0.36), 43.3°(0.13), 46.1°(0.37), 50.4°(0.31), 56.9°(0.06), 59.2°(0.13), 59.9°(0.16), 68.6°(0.07), 70.7°(0.24), 74.1°(0.05), 81.4°(0.07).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-64338 | 7.24 7.24 7.24
60 60 60
Ba 0.128 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.128 0.624
Ba 0.624 0.624 0.128
Y 0.000 0.000 0.000
Pb 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4SiHg.
The XRD pattern shows main peaks at: 15.5°(0.18), 18.0°(0.12), 25.5°(0.2), 30.0°(1.0), 31.4°(0.44), 36.4°(0.06), 39.8°(0.06), 40.8°(0.06), 44.9°(0.08), 47.8°(0.35), 52.4°(0.3), 61.5°(0.12), 62.3°(0.18), 73.6°(0.21), 85.0°(0.07).
Generate atomic structure description with lattice length... | JVASP-64555 | 6.99 6.99 6.99
60 60 60
Ba 0.122 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.122 0.626
Ba 0.626 0.626 0.122
Si 0.000 0.000 0.000
Hg 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: La3Ni2Sn7.
The XRD pattern shows main peaks at: 31.6°(1.0), 32.2°(0.22), 34.9°(0.07), 35.4°(0.09), 38.7°(0.48), 51.2°(0.16), 55.9°(0.17), 65.6°(0.24), 83.0°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-97588 | 4.65 4.65 14.09
90 99 90
La 0.185 0.000 0.369
La 0.815 0.000 0.631
La 0.500 0.500 0.000
Ni 0.372 0.500 0.744
Ni 0.628 0.500 0.256
Sn 0.090 0.500 0.180
Sn 0.910 0.500 0.820
Sn 0.282 0.500 0.563
Sn 0.718 0.500 0.437
Sn 0.000 0.000 0.000
Sn 0.590 0.000 0.179
Sn 0.410 0.000 0.821 |
Below is a description of a material. | The chemical formula is: Ba4TiW.
The XRD pattern shows main peaks at: 15.9°(0.17), 18.3°(0.07), 26.1°(0.21), 30.7°(1.0), 32.1°(0.46), 37.2°(0.08), 46.0°(0.09), 48.9°(0.38), 53.6°(0.34), 63.0°(0.14), 63.8°(0.2), 75.5°(0.25), 79.2°(0.05), 87.3°(0.08).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-63977 | 6.84 6.84 6.84
60 60 60
Ba 0.123 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.123 0.626
Ba 0.626 0.626 0.123
Ti 0.250 0.250 0.250
W 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ga.
The XRD pattern shows main peaks at: 36.8°(1.0), 38.5°(0.22), 44.7°(0.28), 60.4°(0.24), 65.0°(0.1), 68.6°(0.16), 77.1°(0.22), 78.2°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14620 | 2.87 2.87 3.09
117 117 90
Ga 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ca3SiBr2.
The XRD pattern shows main peaks at: 7.7°(0.96), 15.5°(0.3), 23.4°(0.37), 23.6°(0.34), 24.0°(0.58), 25.9°(0.7), 26.4°(0.82), 26.7°(0.27), 30.2°(0.44), 30.9°(1.0), 31.2°(0.33), 31.7°(0.41), 35.8°(0.27), 36.6°(0.36), 37.9°(0.21), 39.6°(0.33), 39.9°(0.73), 41.7°(0.46), 42.3°(0.25), 49.4°... | JVASP-86159 | 4.53 4.53 11.98
75 75 57
Ca 0.789 0.789 0.518
Ca 0.300 0.300 0.122
Ca 0.753 0.753 0.888
Si 0.025 0.025 0.006
Br 0.404 0.404 0.652
Br 0.172 0.172 0.391 |
Below is a description of a material. | The chemical formula is: ThGaIr.
The XRD pattern shows main peaks at: 24.3°(0.24), 28.1°(0.16), 32.9°(0.76), 35.9°(1.0), 37.4°(0.26), 42.7°(0.32), 43.8°(0.27), 44.8°(0.24), 49.7°(0.1), 51.9°(0.15), 57.0°(0.22), 59.7°(0.14), 63.6°(0.19), 68.4°(0.27), 69.1°(0.05), 70.9°(0.12), 75.0°(0.05), 76.7°(0.12), 79.0°(0.11).
Gener... | JVASP-89980 | 4.05 7.34 7.34
120 90 90
Th 0.500 0.588 -0.000
Th 0.500 0.412 0.412
Th 0.500 1.000 0.588
Ga 0.000 0.238 -0.000
Ga 0.000 0.762 0.762
Ga 0.000 1.000 0.238
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: BaAg2SnSe4.
The XRD pattern shows main peaks at: 15.7°(0.17), 23.4°(0.09), 24.8°(0.06), 27.2°(1.0), 28.6°(0.19), 31.7°(0.11), 32.8°(0.12), 34.4°(0.66), 43.6°(0.3), 45.2°(0.28), 46.5°(0.19), 48.0°(0.07), 50.1°(0.09), 50.9°(0.08), 55.2°(0.14), 66.6°(0.06).
Generate atomic structure description wi... | JVASP-86212 | 6.71 6.71 6.71
102 111 115
Ba 0.000 0.000 0.000
Ag 0.500 0.821 0.321
Ag 0.500 0.179 0.679
Sn 0.000 0.500 0.500
Se 0.010 0.531 0.128
Se 0.404 0.883 0.872
Se 0.990 0.117 0.521
Se 0.596 0.469 0.479 |
Below is a description of a material. | The chemical formula is: ZnH4C2O6.
The XRD pattern shows main peaks at: 18.8°(0.39), 19.2°(1.0), 19.7°(0.88), 22.9°(0.42), 25.0°(0.48), 31.8°(0.9), 33.9°(0.51), 34.5°(0.25), 40.1°(0.32), 43.1°(0.12), 43.7°(0.11), 45.0°(0.19), 47.5°(0.14), 48.2°(0.2), 49.7°(0.15), 50.4°(0.15), 50.7°(0.15), 52.2°(0.16), 56.2°(0.11), 61.9... | JVASP-32216 | 5.51 6.27 8.25
80 70 63
Zn 0.436 0.750 0.750
Zn 0.564 0.250 0.250
H 0.180 0.190 0.642
H 0.648 0.312 0.651
H 0.110 0.188 0.849
H 0.352 0.688 0.349
H 0.820 0.810 0.358
H 0.488 0.690 0.142
H 0.890 0.812 0.151
H 0.512 0.310 0.858
C 0.117 0.248 0.150
C 0.985 0.748 0.650
C 0.883 0.752 0.850
C 0.015 0.252 0.350
O 0.819 0.746 ... |
Below is a description of a material. | The chemical formula is: Rb3InO3.
The XRD pattern shows main peaks at: 11.4°(0.07), 14.7°(0.1), 18.3°(0.11), 26.9°(0.18), 27.7°(0.17), 28.4°(0.43), 29.0°(1.0), 29.8°(0.56), 31.5°(0.15), 33.9°(0.59), 36.0°(0.11), 37.4°(0.23), 43.6°(0.12), 44.1°(0.14), 46.3°(0.13), 48.8°(0.08), 51.1°(0.18), 52.2°(0.08), 53.4°(0.07), 57.1... | JVASP-42545 | 7.77 7.09 11.42
90 93 90
Rb 0.360 0.323 0.927
Rb 0.947 0.623 0.844
Rb 0.371 0.807 0.808
Rb 0.629 0.307 0.692
Rb 0.053 0.123 0.656
Rb 0.640 0.823 0.573
Rb 0.360 0.177 0.427
Rb 0.947 0.877 0.344
Rb 0.371 0.693 0.308
Rb 0.629 0.193 0.192
Rb 0.053 0.377 0.156
Rb 0.640 0.677 0.073
In 0.161 0.911 0.069
In 0.839 0.411 0.431
I... |
Below is a description of a material. | The chemical formula is: ErB4Rh4.
The XRD pattern shows main peaks at: 23.6°(0.1), 32.1°(0.61), 33.9°(0.23), 39.7°(1.0), 40.2°(0.45), 40.5°(0.38), 41.7°(0.11), 48.3°(0.06), 64.6°(0.11), 70.7°(0.1), 71.3°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-98193 | 7.53 7.53 9.14
114 114 90
Er 0.125 0.375 0.250
Er 0.875 0.625 0.750
Er 0.625 0.875 0.250
Er 0.375 0.125 0.750
B 0.931 0.872 0.585
B 0.628 0.569 0.915
B 0.787 0.069 0.915
B 0.345 0.787 0.415
B 0.069 0.128 0.415
B 0.372 0.431 0.085
B 0.872 0.655 0.085
B 0.155 0.372 0.585
B 0.431 0.713 0.585
B 0.128 0.345 0.915
B 0.213 0.... |
Below is a description of a material. | The chemical formula is: V4OF11.
The XRD pattern shows main peaks at: 24.2°(1.0), 33.6°(0.25), 41.0°(0.25), 43.7°(0.06), 49.7°(0.17), 50.3°(0.08), 54.6°(0.3), 55.1°(0.15), 57.4°(0.07), 62.8°(0.05), 64.0°(0.12), 64.6°(0.06), 70.8°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-42312 | 5.37 5.05 7.28
90 95 90
V 0.500 0.491 0.737
V 0.500 0.491 0.263
V 1.000 0.999 0.751
V 0.000 0.999 0.249
O 0.500 0.410 0.500
F -0.000 0.126 0.500
F 0.313 0.184 0.810
F 0.687 0.184 0.190
F 0.186 0.311 0.186
F 0.814 0.311 0.814
F 0.500 0.609 0.000
F 0.185 0.688 0.689
F 0.815 0.688 0.311
F 0.314 0.817 0.306
F 0.686 0.817 0... |
Below is a description of a material. | The chemical formula is: Ba4HfV.
The XRD pattern shows main peaks at: 15.9°(0.16), 18.4°(0.07), 26.1°(0.21), 30.7°(1.0), 32.1°(0.46), 37.2°(0.07), 46.0°(0.09), 49.0°(0.34), 53.6°(0.31), 63.1°(0.12), 63.9°(0.19), 75.5°(0.21), 79.3°(0.05), 87.4°(0.07).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-64112 | 6.84 6.84 6.84
60 60 60
Ba 0.125 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.125 0.625
Ba 0.625 0.625 0.125
Hf 0.250 0.250 0.250
V 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Cd4GeS6.
The XRD pattern shows main peaks at: 14.4°(0.14), 17.3°(0.16), 18.9°(0.13), 22.7°(0.25), 24.7°(0.69), 25.9°(1.0), 29.1°(0.7), 30.4°(0.77), 31.4°(0.33), 33.9°(0.26), 35.0°(0.07), 39.7°(0.12), 43.6°(0.47), 46.3°(0.27), 52.9°(0.06), 53.6°(0.06), 54.2°(0.09).
Generate atomic structure desc... | JVASP-97394 | 7.19 7.21 12.46
73 73 60
Cd 0.287 -0.000 0.640
Cd 0.765 0.243 0.453
Cd 0.540 0.743 0.953
Cd 0.918 0.679 0.644
Cd 0.758 0.179 0.144
Cd 0.668 0.259 0.801
Cd 0.271 0.759 0.301
Cd 0.073 0.500 0.140
Ge 0.672 0.803 0.390
Ge 0.134 0.303 0.890
S 0.913 0.043 0.638
S 0.700 0.836 0.204
S 0.428 0.133 0.974
S 0.475 0.128 0.441
S 0.... |
Below is a description of a material. | The chemical formula is: MnAlFe2.
The XRD pattern shows main peaks at: 27.3°(0.06), 45.3°(1.0), 65.9°(0.16), 83.6°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18826 | 4.01 4.01 4.01
60 60 60
Mn 0.500 0.500 0.500
Al 0.000 0.000 0.000
Fe 0.250 0.250 0.250
Fe 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: ThC2.
The XRD pattern shows main peaks at: 24.9°(0.09), 26.8°(1.0), 27.2°(0.81), 30.0°(1.0), 33.7°(0.42), 42.4°(0.14), 43.5°(0.19), 44.7°(0.1), 45.8°(0.42), 51.1°(0.29), 51.8°(0.27), 55.2°(0.13), 56.3°(0.26), 62.4°(0.09), 70.1°(0.06).
Generate atomic structure description with lattice lengths, ... | JVASP-86979 | 3.98 3.98 6.77
78 78 64
Th 0.794 0.206 0.250
Th 0.206 0.794 0.750
C 0.168 0.432 0.447
C 0.568 0.832 0.053
C 0.432 0.168 0.947
C 0.832 0.568 0.553 |
Below is a description of a material. | The chemical formula is: BeFe4Re.
The XRD pattern shows main peaks at: 23.8°(0.37), 27.5°(0.44), 39.3°(0.39), 46.4°(1.0), 48.6°(0.32), 62.4°(0.1), 64.2°(0.16), 71.2°(0.14), 76.3°(0.31), 84.5°(0.2), 89.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64960 | 4.59 4.59 4.59
60 60 60
Be 0.000 0.000 0.000
Fe 0.122 0.626 0.626
Fe 0.626 0.626 0.626
Fe 0.626 0.122 0.626
Fe 0.626 0.626 0.122
Re 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: GaPd.
The XRD pattern shows main peaks at: 25.4°(0.07), 31.2°(0.11), 36.2°(0.09), 40.7°(1.0), 44.8°(0.49), 55.6°(0.06), 62.1°(0.11), 71.1°(0.33), 76.9°(0.08), 85.3°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-91751 | 4.96 4.96 4.96
90 90 90
Ga 0.408 0.908 0.592
Ga 0.908 0.592 0.408
Ga 0.592 0.408 0.908
Ga 0.092 0.092 0.092
Pd 0.109 0.609 0.891
Pd 0.609 0.891 0.109
Pd 0.891 0.109 0.609
Pd 0.391 0.391 0.391 |
Below is a description of a material. | The chemical formula is: CoO2.
The XRD pattern shows main peaks at: 9.1°(1.0), 18.4°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-12019 | 2.82 2.82 9.78
82 82 59
Co 1.000 1.000 0.007
O 0.363 0.363 0.910
O 0.637 0.637 0.103 |
Below is a description of a material. | The chemical formula is: LiNiPO4.
The XRD pattern shows main peaks at: 19.7°(0.44), 21.7°(0.26), 24.5°(0.29), 26.2°(0.2), 33.2°(0.37), 35.5°(1.0), 36.9°(0.45), 44.3°(0.14), 44.8°(0.23), 47.8°(0.05), 50.3°(0.26), 52.0°(0.06), 54.0°(0.15), 60.7°(0.2), 61.7°(0.11), 64.8°(0.33), 67.2°(0.09), 69.6°(0.08), 70.9°(0.06), 73.2°... | JVASP-47969 | 5.40 6.11 8.18
90 90 90
Li 0.223 0.250 0.579
Li 0.723 0.250 0.079
Li 0.223 0.750 0.921
Li 0.723 0.750 0.421
Ni 0.723 -0.000 0.750
Ni 0.223 0.500 0.250
Ni 0.723 0.500 0.750
Ni 0.223 0.000 0.250
P 0.223 0.750 0.601
P 0.723 0.750 0.101
P 0.223 0.250 0.899
P 0.723 0.250 0.399
O 0.454 0.750 0.720
O 0.223 0.542 0.496
O 0.723... |
Below is a description of a material. | The chemical formula is: SrCrO3.
The XRD pattern shows main peaks at: 33.1°(1.0), 40.8°(0.18), 47.4°(0.4), 59.0°(0.39), 69.3°(0.22), 79.0°(0.18), 83.7°(0.05), 88.3°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-107788 | 3.83 3.83 3.83
90 90 90
Sr 0.500 0.500 0.500
Cr 0.000 0.000 0.000
O 0.500 0.000 0.000
O 0.000 0.500 0.000
O 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Na3P.
The XRD pattern shows main peaks at: 20.2°(0.13), 20.7°(0.1), 29.1°(0.17), 36.3°(1.0), 37.1°(0.82), 41.9°(0.1), 52.9°(0.28), 55.9°(0.06), 65.3°(0.14), 65.9°(0.26), 77.1°(0.09), 88.8°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-2148 | 4.95 4.95 8.81
90 90 120
Na 0.000 0.000 0.750
Na 0.000 0.000 0.250
Na 0.667 0.333 0.420
Na 0.333 0.667 0.920
Na 0.333 0.667 0.580
Na 0.667 0.333 0.080
P 0.667 0.333 0.750
P 0.333 0.667 0.250 |
Below is a description of a material. | The chemical formula is: Ta6Fe16Si7.
The XRD pattern shows main peaks at: 27.6°(0.54), 32.0°(0.08), 39.5°(0.31), 42.0°(1.0), 45.9°(0.64), 48.9°(0.17), 73.3°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-98049 | 7.91 7.91 7.91
60 60 60
Ta 0.797 0.797 0.203
Ta 0.203 0.797 0.797
Ta 0.203 0.797 0.203
Ta 0.797 0.203 0.797
Ta 0.203 0.203 0.797
Ta 0.797 0.203 0.203
Fe 0.173 0.173 0.481
Fe 0.827 0.827 0.827
Fe 0.827 0.827 0.519
Fe 0.380 0.380 0.380
Fe 0.620 0.620 0.141
Fe 0.141 0.620 0.620
Fe 0.620 0.141 0.620
Fe 0.859 0.380 0.380
Fe... |
Below is a description of a material. | The chemical formula is: PbS.
The XRD pattern shows main peaks at: 22.2°(0.12), 23.3°(1.0), 25.1°(0.38), 26.4°(0.22), 28.6°(0.27), 29.0°(0.12), 32.4°(0.69), 36.6°(0.3), 37.4°(0.21), 41.2°(0.18), 42.1°(0.18), 43.7°(0.13), 45.3°(0.15), 47.6°(0.27), 51.6°(0.32), 53.3°(0.13), 54.5°(0.09), 57.6°(0.08), 60.2°(0.1), 67.8°(0.1... | JVASP-91659 | 4.00 7.89 7.89
75 90 90
Pb 0.000 0.251 0.705
Pb 0.000 0.705 0.251
Pb 0.500 0.217 0.217
Pb 0.000 0.738 0.738
S 0.500 0.034 0.607
S 0.500 0.607 0.034
S 0.000 0.356 0.356
S 0.500 0.568 0.568 |
Below is a description of a material. | The chemical formula is: Ba4VCr.
The XRD pattern shows main peaks at: 15.3°(0.46), 25.2°(0.07), 29.6°(1.0), 30.9°(0.64), 35.9°(0.23), 39.2°(0.14), 47.2°(0.35), 51.7°(0.33), 54.2°(0.12), 60.7°(0.12), 61.4°(0.27), 64.5°(0.06), 66.7°(0.06), 72.5°(0.2), 76.1°(0.05), 83.7°(0.06), 84.4°(0.06).
Generate atomic structure descr... | JVASP-63934 | 7.08 7.08 7.08
60 60 60
Ba 0.125 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.125 0.625
Ba 0.625 0.625 0.125
V 0.000 0.000 0.000
Cr 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Mn3O5F.
The XRD pattern shows main peaks at: 28.1°(1.0), 36.5°(0.56), 40.1°(0.1), 41.8°(0.17), 45.1°(0.06), 55.3°(0.62), 58.0°(0.18), 65.6°(0.09), 70.5°(0.21), 84.3°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-48103 | 4.50 4.50 8.83
90 90 90
Mn 0.012 0.246 0.175
Mn 0.980 0.229 0.500
Mn 0.012 0.246 0.825
Mn 0.480 0.771 0.000
Mn 0.512 0.754 0.325
Mn 0.512 0.754 0.675
O 0.805 0.441 0.665
O 0.805 0.441 0.335
O 0.305 0.559 0.835
O 0.305 0.559 0.165
O 0.697 0.949 0.835
O 0.191 0.063 0.000
O 0.697 0.949 0.165
O 0.197 0.051 0.665
O 0.197 0.... |
Below is a description of a material. | The chemical formula is: BaYIn.
The XRD pattern shows main peaks at: 20.0°(0.34), 23.1°(0.06), 32.9°(1.0), 38.8°(0.19), 47.2°(0.18), 51.7°(0.08), 58.7°(0.37), 62.7°(0.06), 69.0°(0.1), 72.6°(0.06), 78.5°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64283 | 5.45 5.45 5.45
60 60 60
Ba 0.750 0.750 0.750
Y 0.500 0.500 0.500
In 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4MgPt.
The XRD pattern shows main peaks at: 15.6°(0.22), 18.1°(0.11), 25.7°(0.18), 30.2°(1.0), 31.6°(0.46), 36.6°(0.07), 40.0°(0.05), 41.1°(0.07), 45.3°(0.08), 48.2°(0.34), 52.8°(0.27), 55.4°(0.05), 62.0°(0.13), 62.8°(0.2), 74.2°(0.23), 85.7°(0.07).
Generate atomic structure description with ... | JVASP-64024 | 6.94 6.94 6.94
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
Mg 0.250 0.250 0.250
Pt 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4TiSi.
The XRD pattern shows main peaks at: 15.6°(0.69), 30.1°(1.0), 31.5°(0.83), 36.5°(0.29), 39.9°(0.2), 48.0°(0.33), 52.6°(0.37), 55.2°(0.16), 61.8°(0.12), 62.6°(0.34), 65.7°(0.07), 68.0°(0.08), 74.0°(0.22), 77.6°(0.06), 85.4°(0.06), 86.2°(0.06).
Generate atomic structure description with ... | JVASP-64064 | 6.96 6.96 6.96
60 60 60
Ba 0.127 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.127 0.624
Ba 0.624 0.624 0.127
Ti 0.000 0.000 0.000
Si 0.250 0.250 0.250 |
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