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: Ti3Hg.
The XRD pattern shows main peaks at: 21.6°(0.61), 30.7°(0.55), 37.8°(1.0), 44.0°(0.49), 49.5°(0.31), 54.6°(0.23), 63.9°(0.31), 68.3°(0.15), 72.6°(0.1), 76.7°(0.34), 80.8°(0.1), 84.9°(0.07), 88.9°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-14939 | 4.12 4.12 4.12
90 90 90
Ti 0.500 0.000 0.500
Ti 0.000 0.500 0.500
Ti 0.500 0.500 0.000
Hg 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: KBaTa.
The XRD pattern shows main peaks at: 18.6°(0.66), 21.5°(0.08), 30.6°(1.0), 36.1°(0.37), 43.8°(0.17), 48.0°(0.17), 54.4°(0.38), 58.0°(0.13), 63.7°(0.11), 67.0°(0.12), 72.4°(0.16), 83.6°(0.07), 88.6°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-64155 | 5.84 5.84 5.84
60 60 60
K 0.000 0.000 0.000
Ba 0.750 0.750 0.750
Ta 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Bi2Pd3S2.
The XRD pattern shows main peaks at: 17.8°(0.11), 19.7°(0.27), 21.2°(0.44), 28.9°(0.53), 31.3°(0.38), 34.2°(0.26), 36.1°(1.0), 40.1°(0.25), 43.1°(0.77), 47.8°(0.12), 51.2°(0.11), 59.9°(0.3), 65.4°(0.19), 71.9°(0.13), 74.5°(0.27), 76.6°(0.15), 79.5°(0.13).
Generate atomic structure des... | JVASP-98053 | 5.74 5.74 5.74
65 65 65
Bi 0.000 0.000 0.000
Bi 0.500 0.500 0.500
Pd 0.000 0.500 -0.000
Pd 0.500 0.000 0.000
Pd 0.000 0.000 0.500
S 0.718 0.718 0.718
S 0.282 0.282 0.282 |
Below is a description of a material. | The chemical formula is: Ba4BeFe.
The XRD pattern shows main peaks at: 15.7°(0.73), 30.4°(1.0), 31.8°(0.84), 36.9°(0.31), 40.3°(0.23), 48.5°(0.35), 53.1°(0.35), 55.8°(0.17), 62.4°(0.11), 63.3°(0.31), 66.4°(0.08), 68.7°(0.09), 74.8°(0.21), 78.5°(0.05), 86.4°(0.07), 87.1°(0.07).
Generate atomic structure description with... | JVASP-64030 | 6.90 6.90 6.90
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
Be 0.250 0.250 0.250
Fe 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Yb2Si2O7.
The XRD pattern shows main peaks at: 16.3°(0.33), 18.6°(0.78), 19.7°(0.26), 26.2°(0.25), 26.7°(0.31), 27.2°(1.0), 29.1°(0.58), 32.6°(0.46), 33.0°(0.41), 35.3°(0.26), 36.4°(0.18), 37.7°(0.16), 39.1°(0.35), 40.7°(0.22), 41.8°(0.18), 46.6°(0.2), 50.4°(0.15), 51.1°(0.14), 52.7°(0.23), 55.... | JVASP-86450 | 4.87 5.69 5.69
104 96 96
Yb 0.000 0.300 0.700
Yb -0.000 0.689 0.311
Si 0.415 0.214 0.225
Si 0.585 0.775 0.786
O 0.228 0.381 0.097
O 0.772 0.903 0.619
O 0.228 0.086 0.392
O 0.772 0.608 0.914
O 0.500 0.995 0.005
O 0.286 0.620 0.631
O 0.714 0.369 0.380 |
Below is a description of a material. | The chemical formula is: Bi2MoO6.
The XRD pattern shows main peaks at: 10.6°(0.12), 28.3°(1.0), 32.3°(0.16), 33.1°(0.16), 35.8°(0.07), 46.9°(0.18), 47.4°(0.17), 55.2°(0.17), 56.3°(0.15), 58.6°(0.12), 75.6°(0.06), 76.5°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-86038 | 5.44 5.40 8.74
108 90 90
Bi 0.519 0.172 0.344
Bi 0.481 0.828 0.656
Bi 0.019 0.328 0.656
Bi 0.981 0.672 0.344
Mo 0.000 0.000 0.000
Mo 0.500 0.500 0.000
O 0.926 0.111 0.222
O 0.250 0.769 0.037
O 0.750 0.731 0.963
O 0.426 0.389 0.778
O 0.750 0.231 0.963
O 0.250 0.498 0.496
O 0.250 0.269 0.037
O 0.750 0.002 0.504
O 0.574 0... |
Below is a description of a material. | The chemical formula is: TaBe2Os.
The XRD pattern shows main peaks at: 26.4°(1.0), 42.0°(0.66), 45.4°(0.24), 47.2°(0.24), 52.2°(0.09), 54.9°(0.27), 67.6°(0.14), 69.0°(0.07), 71.7°(0.06), 73.0°(0.13), 84.2°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64883 | 4.44 4.44 4.44
128 128 75
Ta 0.750 0.250 0.500
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500
Os 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: MnSn3.
The XRD pattern shows main peaks at: 22.8°(0.09), 32.5°(0.33), 36.3°(1.0), 46.5°(0.17), 57.6°(0.17), 60.5°(0.23), 67.7°(0.21), 70.0°(0.14), 88.4°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38226 | 6.40 6.40 5.51
90 90 120
Mn 0.333 0.667 0.750
Mn 0.667 0.333 0.250
Sn 0.658 0.829 0.250
Sn 0.171 0.829 0.250
Sn 0.171 0.342 0.250
Sn 0.342 0.171 0.750
Sn 0.829 0.171 0.750
Sn 0.829 0.658 0.750 |
Below is a description of a material. | The chemical formula is: Ba4PtCl.
The XRD pattern shows main peaks at: 15.9°(0.19), 18.4°(0.1), 26.1°(0.2), 30.7°(1.0), 32.1°(0.47), 37.2°(0.07), 40.7°(0.06), 41.8°(0.06), 46.0°(0.09), 49.0°(0.35), 53.6°(0.29), 63.1°(0.12), 63.9°(0.19), 75.6°(0.22), 79.3°(0.05), 87.4°(0.07).
Generate atomic structure description with l... | JVASP-63941 | 6.83 6.83 6.83
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
Pt 0.000 0.000 0.000
Cl 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba3ErMn2O9.
The XRD pattern shows main peaks at: 17.6°(0.05), 25.8°(0.15), 30.7°(1.0), 40.5°(0.11), 44.0°(0.27), 54.7°(0.29), 64.0°(0.11), 72.7°(0.09), 89.1°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-97638 | 5.82 5.82 14.24
90 90 120
Ba 0.333 0.667 0.091
Ba 0.333 0.667 0.397
Ba 0.667 0.333 0.591
Ba 0.000 0.000 0.744
Ba -0.000 -0.000 0.244
Ba 0.667 0.333 0.897
Er 1.000 1.000 0.994
Er 0.000 0.000 0.494
Mn 0.333 0.667 0.653
Mn 0.667 0.333 0.336
Mn 0.333 0.667 0.836
Mn 0.667 0.333 0.153
O 0.643 0.822 0.583
O 0.178 0.357 0.583
... |
Below is a description of a material. | The chemical formula is: CoI2N6.
The XRD pattern shows main peaks at: 20.1°(0.15), 23.2°(0.41), 33.1°(1.0), 39.0°(0.06), 40.8°(0.34), 47.4°(0.31), 53.5°(0.18), 59.0°(0.38), 69.4°(0.19), 74.2°(0.09), 79.0°(0.18), 83.7°(0.11), 88.3°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-90346 | 5.42 5.42 5.42
60 60 60
Co 0.000 0.000 0.000
I 0.250 0.250 0.250
I 0.750 0.750 0.750
N 0.763 0.237 0.237
N 0.763 0.237 0.763
N 0.763 0.763 0.237
N 0.237 0.763 0.763
N 0.237 0.763 0.237
N 0.237 0.237 0.763 |
Below is a description of a material. | The chemical formula is: Ce2InPt2.
The XRD pattern shows main peaks at: 15.9°(0.11), 23.6°(0.07), 32.2°(0.06), 32.9°(0.16), 34.9°(1.0), 36.1°(0.44), 41.4°(0.09), 43.6°(0.09), 46.1°(0.07), 48.2°(0.22), 49.1°(0.07), 53.8°(0.1), 61.7°(0.18), 65.3°(0.13), 68.9°(0.21), 72.4°(0.06), 81.2°(0.1), 87.0°(0.05).
Generate atomic s... | JVASP-98009 | 3.78 7.87 7.87
90 90 90
Ce 0.500 0.828 0.672
Ce 0.500 0.328 0.828
Ce 0.500 0.172 0.328
Ce 0.500 0.672 0.172
In 0.000 0.500 0.500
In 0.000 0.000 0.000
Pt 0.000 0.132 0.632
Pt 0.000 0.632 0.868
Pt 0.000 0.368 0.132
Pt 0.000 0.868 0.368 |
Below is a description of a material. | The chemical formula is: Ca2As3Pb3ClO12.
The XRD pattern shows main peaks at: 9.9°(0.12), 17.2°(0.12), 21.3°(0.19), 23.5°(0.07), 25.0°(0.28), 29.3°(1.0), 30.1°(0.14), 30.5°(0.24), 36.7°(0.1), 40.5°(0.09), 43.4°(0.08), 44.6°(0.07), 46.2°(0.15), 46.8°(0.3), 48.2°(0.14), 51.3°(0.08).
Generate atomic structure description ... | JVASP-97868 | 10.29 10.29 7.13
90 90 120
Ca 0.667 0.333 0.505
Ca 0.333 0.667 0.495
Ca 0.667 0.333 0.995
Ca 0.333 0.667 0.005
As 0.609 0.031 0.250
As 0.031 0.422 0.750
As 0.578 0.609 0.750
As 0.391 0.969 0.750
As 0.969 0.578 0.250
As 0.422 0.391 0.250
Pb 0.259 0.022 0.250
Pb 0.741 0.978 0.750
Pb 0.978 0.237 0.250
Pb 0.022 0.763 0.750... |
Below is a description of a material. | The chemical formula is: KBaSn.
The XRD pattern shows main peaks at: 18.9°(0.6), 31.0°(1.0), 36.6°(0.36), 44.5°(0.18), 48.7°(0.17), 55.2°(0.41), 58.9°(0.13), 64.7°(0.13), 68.1°(0.12), 73.5°(0.18), 85.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-63988 | 5.76 5.76 5.76
60 60 60
K 0.000 0.000 0.000
Ba 0.750 0.750 0.750
Sn 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Cs2TeI6.
The XRD pattern shows main peaks at: 26.3°(1.0), 30.5°(0.93), 43.7°(0.69), 51.8°(0.46), 54.2°(0.23), 63.5°(0.11), 72.1°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-22561 | 8.29 8.29 8.29
60 60 60
Cs 0.250 0.250 0.250
Cs 0.750 0.750 0.750
Te 0.000 0.000 0.000
I 0.746 0.254 0.254
I 0.746 0.746 0.254
I 0.254 0.254 0.746
I 0.746 0.254 0.746
I 0.254 0.746 0.254
I 0.254 0.746 0.746 |
Below is a description of a material. | The chemical formula is: Y3TlC.
The XRD pattern shows main peaks at: 18.1°(0.12), 25.7°(0.17), 31.6°(1.0), 36.7°(0.51), 41.2°(0.07), 45.3°(0.08), 52.8°(0.38), 62.9°(0.4), 66.0°(0.13), 77.9°(0.05), 86.5°(0.16), 89.4°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-16219 | 4.90 4.90 4.90
90 90 90
Y 0.000 0.500 0.500
Y 0.500 0.500 0.000
Y 0.500 0.000 0.500
Tl 0.000 0.000 0.000
C 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Be2PtPb.
The XRD pattern shows main peaks at: 25.7°(1.0), 39.8°(0.79), 43.1°(0.13), 47.8°(0.21), 55.0°(0.26), 60.2°(0.1), 64.0°(0.17), 66.2°(0.15), 69.9°(0.07), 75.8°(0.05), 76.7°(0.11), 80.2°(0.08), 83.5°(0.2), 85.7°(0.09).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-64962 | 4.99 4.99 4.99
135 135 65
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500
Pt 0.750 0.250 0.500
Pb 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: BeTeP4.
The XRD pattern shows main peaks at: 18.6°(0.19), 21.5°(1.0), 30.6°(0.66), 36.1°(0.81), 37.7°(0.29), 48.0°(0.3), 49.3°(0.12), 54.4°(0.22), 58.0°(0.5), 63.7°(0.14), 67.0°(0.13), 68.1°(0.14), 75.5°(0.07), 76.5°(0.06), 83.6°(0.09), 84.6°(0.13), 88.6°(0.16).
Generate atomic structure descri... | JVASP-65082 | 5.84 5.84 5.84
60 60 60
Be 0.000 0.000 0.000
Te 0.250 0.250 0.250
P 0.037 0.654 0.654
P 0.654 0.654 0.654
P 0.654 0.037 0.654
P 0.654 0.654 0.037 |
Below is a description of a material. | The chemical formula is: SrH16O10.
The XRD pattern shows main peaks at: 14.2°(0.61), 14.5°(0.65), 15.7°(0.86), 20.4°(1.0), 22.1°(0.4), 24.5°(0.62), 25.7°(0.49), 26.0°(0.55), 27.1°(0.54), 31.6°(0.29), 32.5°(0.3), 32.9°(0.28), 34.2°(0.34), 36.1°(0.32), 37.7°(0.26), 38.3°(0.34), 41.4°(0.41), 45.1°(0.31), 46.2°(0.32), 47.0... | JVASP-98304 | 6.11 6.25 11.34
85 93 90
Sr 0.972 0.013 0.502
Sr 0.019 0.941 -0.020
H 0.269 0.381 0.606
H 0.035 0.421 0.653
H 0.371 0.716 0.605
H 0.432 -0.055 0.648
H 0.738 0.178 0.714
H 0.598 0.281 0.601
H 0.069 0.555 0.164
H 0.722 0.395 0.098
H 0.032 0.228 0.156
H 0.741 0.832 0.212
H 0.620 0.726 0.106
H 0.386 0.269 0.103
H 0.432 0.0... |
Below is a description of a material. | The chemical formula is: Ba4YCd.
The XRD pattern shows main peaks at: 14.8°(0.13), 24.3°(0.18), 28.6°(1.0), 29.9°(0.49), 34.7°(0.1), 42.9°(0.08), 45.6°(0.39), 49.9°(0.36), 58.5°(0.13), 59.3°(0.22), 69.9°(0.24), 73.2°(0.05), 80.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-64560 | 7.31 7.31 7.31
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
Y 0.000 0.000 0.000
Cd 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: BaGa2Ge2O8.
The XRD pattern shows main peaks at: 19.7°(0.16), 21.9°(0.92), 22.7°(0.74), 23.8°(0.74), 26.7°(0.64), 28.8°(0.73), 29.4°(0.44), 31.0°(0.31), 32.6°(1.0), 33.4°(0.25), 34.8°(0.35), 35.1°(0.16), 36.3°(0.17), 37.0°(0.2), 40.4°(0.2), 42.9°(0.18), 44.8°(0.16), 47.0°(0.22), 56.5°(0.17), 58... | JVASP-97396 | 9.02 9.06 9.89
90 90 89
Ba 0.250 0.873 0.395
Ba 0.750 0.627 0.895
Ba 0.750 0.127 0.605
Ba 0.250 0.373 0.105
Ga 0.571 0.743 0.578
Ga 0.429 0.757 0.078
Ga 0.571 0.243 0.922
Ga 0.929 0.743 0.578
Ga 0.071 0.757 0.078
Ga 0.071 0.257 0.422
Ga 0.929 0.243 0.922
Ga 0.429 0.257 0.422
Ge 0.426 0.937 0.800
Ge 0.426 0.437 0.700
Ge... |
Below is a description of a material. | The chemical formula is: Ba4TeCl.
The XRD pattern shows main peaks at: 15.3°(0.27), 25.2°(0.13), 29.6°(1.0), 31.0°(0.53), 35.9°(0.14), 39.2°(0.08), 44.3°(0.05), 47.2°(0.36), 51.7°(0.32), 54.2°(0.07), 60.7°(0.13), 61.5°(0.23), 72.6°(0.21), 76.1°(0.05), 83.7°(0.07).
Generate atomic structure description with lattice leng... | JVASP-64826 | 7.08 7.08 7.08
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
Te 0.000 0.000 0.000
Cl 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: PrAlPt.
The XRD pattern shows main peaks at: 25.8°(0.7), 27.1°(0.11), 32.6°(0.48), 33.7°(1.0), 36.3°(0.1), 39.0°(0.16), 39.7°(0.29), 40.0°(0.35), 41.7°(0.12), 44.0°(0.21), 46.0°(0.07), 47.2°(0.1), 48.2°(0.13), 53.2°(0.08), 54.6°(0.12), 57.1°(0.11), 60.9°(0.13), 64.4°(0.14), 68.7°(0.12), 72.5°(0... | JVASP-86280 | 4.51 7.25 7.89
90 90 90
Pr 0.250 0.528 0.182
Pr 0.250 0.028 0.318
Pr 0.750 0.972 0.682
Pr 0.750 0.472 0.818
Al 0.250 0.147 0.931
Al 0.750 0.353 0.431
Al 0.250 0.647 0.569
Al 0.750 0.853 0.069
Pt 0.250 0.787 0.891
Pt 0.250 0.287 0.609
Pt 0.750 0.713 0.391
Pt 0.750 0.213 0.109 |
Below is a description of a material. | The chemical formula is: BC2N.
The XRD pattern shows main peaks at: 27.5°(1.0), 42.1°(0.06), 42.9°(0.1), 45.4°(0.08), 56.8°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90862 | 4.39 4.39 4.26
71 108 110
B 0.281 0.210 0.197
B 0.460 0.031 0.553
C 0.459 0.552 0.032
C 0.964 0.540 0.548
C 0.790 0.714 0.202
C 0.802 0.209 0.718
N 0.954 0.040 0.037
N 0.290 0.704 0.713 |
Below is a description of a material. | The chemical formula is: K3InP2.
The XRD pattern shows main peaks at: 12.1°(0.84), 13.2°(1.0), 24.4°(0.11), 26.6°(0.67), 28.9°(0.56), 30.2°(0.35), 34.2°(0.58), 35.5°(0.59), 36.0°(0.35), 37.0°(0.11), 37.6°(0.23), 40.3°(0.12), 48.2°(0.07), 53.7°(0.1), 56.0°(0.09).
Generate atomic structure description with lattice length... | JVASP-87920 | 6.82 7.55 8.89
115 112 90
K 0.817 0.025 0.635
K 0.750 0.500 0.000
K 0.317 0.610 0.635
K 0.683 0.390 0.365
K 0.250 0.500 0.000
K 0.183 0.975 0.365
In 0.250 -0.000 0.000
In 0.750 0.000 0.000
P 0.400 0.093 0.801
P 0.600 0.907 0.199
P 0.100 0.293 0.199
P 0.900 0.707 0.801 |
Below is a description of a material. | The chemical formula is: AuCClO.
The XRD pattern shows main peaks at: 11.0°(1.0), 22.1°(0.14), 28.6°(0.83), 32.7°(0.21), 33.4°(0.09), 34.0°(0.16), 35.8°(0.13), 37.6°(0.06), 39.8°(0.18), 40.9°(0.07), 45.5°(0.07), 46.9°(0.06), 48.4°(0.07), 48.9°(0.13), 57.6°(0.15), 59.2°(0.12), 73.7°(0.05).
Generate atomic structure desc... | JVASP-86596 | 3.99 5.28 8.29
90 103 90
Au 0.762 0.250 0.524
Au 0.238 0.750 0.476
C 0.881 0.250 0.761
C 0.119 0.750 0.239
Cl 0.380 0.750 0.759
Cl 0.620 0.250 0.241
O 0.951 0.250 0.903
O 0.049 0.750 0.097 |
Below is a description of a material. | The chemical formula is: CaSi2.
The XRD pattern shows main peaks at: 26.6°(0.4), 29.0°(0.58), 33.7°(1.0), 35.6°(0.56), 42.4°(0.52), 46.7°(0.72), 55.9°(0.05), 58.8°(0.18), 60.0°(0.3), 64.9°(0.13), 78.2°(0.15), 83.6°(0.14), 86.7°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-86381 | 3.89 3.89 10.35
79 79 60
Ca 0.080 0.080 0.759
Ca 0.920 0.920 0.241
Si 0.183 0.183 0.451
Si 0.817 0.817 0.549
Si 0.348 0.348 0.957
Si 0.652 0.652 0.043 |
Below is a description of a material. | The chemical formula is: Ba4ZrSi.
The XRD pattern shows main peaks at: 15.6°(0.42), 25.6°(0.09), 30.1°(1.0), 31.4°(0.64), 36.5°(0.19), 39.9°(0.13), 48.0°(0.35), 52.5°(0.35), 55.1°(0.1), 61.7°(0.13), 62.5°(0.29), 67.9°(0.05), 73.9°(0.21), 77.5°(0.06), 85.3°(0.07), 86.0°(0.06).
Generate atomic structure description with ... | JVASP-64074 | 6.97 6.97 6.97
60 60 60
Ba 0.127 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.127 0.624
Ba 0.624 0.624 0.127
Zr 0.000 0.000 0.000
Si 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Li8BiS6.
The XRD pattern shows main peaks at: 13.8°(0.4), 15.6°(1.0), 17.5°(0.77), 23.8°(0.35), 27.6°(0.26), 29.5°(0.82), 30.4°(0.21), 31.5°(0.17), 35.5°(0.16), 38.4°(0.51), 40.4°(0.05), 41.2°(0.05), 45.8°(0.31), 50.3°(0.18).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-50409 | 6.87 7.53 6.87
117 60 117
Li 0.111 0.366 0.468
Li 0.532 0.634 0.213
Li 0.213 0.634 0.889
Li 0.342 0.025 0.342
Li 0.658 0.975 0.658
Li 0.787 0.366 0.111
Li 0.468 0.366 0.787
Li 0.889 0.634 0.532
Bi 0.000 0.000 0.000
S 0.251 0.751 0.593
S 0.407 0.249 0.092
S 0.092 0.249 0.749
S 0.908 0.751 0.251
S 0.593 0.751 0.908
S 0.7... |
Below is a description of a material. | The chemical formula is: Ba4ScTl.
The XRD pattern shows main peaks at: 15.0°(0.15), 17.4°(0.09), 24.7°(0.22), 29.0°(1.0), 30.3°(0.41), 35.2°(0.06), 39.5°(0.06), 43.5°(0.09), 46.2°(0.36), 50.6°(0.32), 59.4°(0.14), 60.2°(0.18), 71.0°(0.22), 74.4°(0.05), 81.7°(0.07).
Generate atomic structure description with lattice leng... | JVASP-64762 | 7.21 7.21 7.21
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
Sc 0.250 0.250 0.250
Tl 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Mn4BeRe.
The XRD pattern shows main peaks at: 23.7°(0.41), 27.4°(0.43), 39.2°(0.41), 46.3°(1.0), 48.5°(0.32), 62.3°(0.1), 64.1°(0.16), 71.1°(0.13), 76.1°(0.32), 84.3°(0.19), 89.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64921 | 4.60 4.60 4.60
60 60 60
Mn 0.120 0.627 0.627
Mn 0.627 0.627 0.627
Mn 0.627 0.120 0.627
Mn 0.627 0.627 0.120
Be 0.000 0.000 0.000
Re 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: YSc4Be.
The XRD pattern shows main peaks at: 18.5°(0.25), 21.4°(0.22), 30.4°(0.26), 35.8°(1.0), 37.4°(0.35), 47.7°(0.05), 49.0°(0.1), 54.0°(0.1), 57.6°(0.3), 63.2°(0.21), 74.8°(0.09), 75.9°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65036 | 5.88 5.88 5.88
60 60 60
Y 0.250 0.250 0.250
Sc 0.126 0.625 0.625
Sc 0.625 0.625 0.625
Sc 0.625 0.126 0.625
Sc 0.625 0.625 0.126
Be 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: KMnH24C14N8.
The XRD pattern shows main peaks at: 12.6°(0.27), 14.5°(0.13), 20.6°(1.0), 25.3°(0.07), 29.2°(0.39), 32.0°(0.18), 32.7°(0.27), 36.0°(0.06), 38.2°(0.08), 42.0°(0.2), 44.5°(0.08), 47.0°(0.1), 51.9°(0.06), 54.0°(0.06), 56.4°(0.07).
Generate atomic structure description with lattice le... | JVASP-97934 | 8.61 8.61 8.61
119 119 90
K 0.500 0.500 0.000
Mn 0.000 0.000 0.000
H 0.462 0.184 0.386
H 0.798 0.076 0.614
H 0.076 0.462 0.277
H 0.538 0.816 0.614
H 0.202 0.924 0.386
H 0.816 0.202 0.277
H 0.924 0.538 0.723
H 0.628 0.293 0.673
H 0.620 -0.046 0.327
H 0.293 0.620 0.666
H -0.046 0.628 0.334
H 0.184 0.798 0.723
H 0.380 0.0... |
Below is a description of a material. | The chemical formula is: SrCaI4.
The XRD pattern shows main peaks at: 12.6°(0.23), 22.7°(0.34), 23.2°(0.68), 24.6°(0.97), 25.4°(0.96), 25.8°(0.31), 27.0°(0.63), 27.6°(1.0), 28.2°(0.14), 28.7°(0.23), 29.2°(0.42), 29.9°(0.7), 32.7°(0.51), 36.0°(0.29), 37.1°(0.14), 37.8°(0.56), 39.7°(0.15), 43.9°(0.2), 47.0°(0.17), 48.8°(... | JVASP-42668 | 7.99 7.82 16.84
90 106 90
Sr 0.278 0.055 0.843
Sr 0.278 0.445 0.343
Sr 0.722 0.555 0.657
Sr 0.722 0.945 0.157
Ca 0.199 0.337 0.596
Ca 0.199 0.163 0.096
Ca 0.801 0.837 0.904
Ca 0.801 0.663 0.404
I 0.948 0.296 0.419
I 0.948 0.204 0.919
I 0.537 0.605 0.233
I 0.510 0.748 0.481
I 0.537 0.895 0.733
I 0.490 0.248 0.019
I 0.51... |
Below is a description of a material. | The chemical formula is: Ba4MgTi.
The XRD pattern shows main peaks at: 15.1°(0.67), 29.2°(1.0), 30.6°(0.84), 35.4°(0.3), 38.7°(0.2), 46.6°(0.38), 51.0°(0.4), 53.5°(0.18), 59.9°(0.13), 60.6°(0.35), 63.6°(0.08), 65.8°(0.09), 71.5°(0.22), 75.0°(0.06), 82.5°(0.06), 83.1°(0.08), 85.8°(0.06).
Generate atomic structure descri... | JVASP-64212 | 7.16 7.16 7.16
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
Mg 0.250 0.250 0.250
Ti 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4SiCl.
The XRD pattern shows main peaks at: 15.6°(0.71), 30.2°(1.0), 31.6°(0.85), 36.6°(0.32), 40.1°(0.21), 48.2°(0.35), 52.8°(0.36), 55.4°(0.18), 62.0°(0.12), 62.8°(0.35), 66.0°(0.07), 68.3°(0.09), 74.2°(0.21), 77.9°(0.06), 85.7°(0.06), 86.5°(0.07), 89.3°(0.06).
Generate atomic structure des... | JVASP-64031 | 6.94 6.94 6.94
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
Si 0.000 0.000 0.000
Cl 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Y.
The XRD pattern shows main peaks at: 30.8°(1.0), 35.8°(0.51), 51.5°(0.36), 61.2°(0.43), 64.3°(0.11), 75.8°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14836 | 3.55 3.55 3.55
59 60 59
Y 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Li3Cr2Ni2O8.
The XRD pattern shows main peaks at: 18.9°(1.0), 36.6°(0.3), 38.3°(0.13), 44.4°(0.56), 64.2°(0.16), 64.9°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-42234 | 5.74 5.75 5.80
60 60 59
Li 0.000 0.000 0.500
Li -0.000 0.500 0.000
Li 0.500 0.500 0.500
Cr 0.500 0.500 0.000
Cr 0.000 0.000 0.000
Ni 0.500 0.000 0.500
Ni 0.500 0.000 0.000
O 0.712 0.766 0.765
O 0.732 0.236 0.780
O 0.256 0.219 0.774
O 0.752 0.248 0.233
O 0.248 0.752 0.767
O 0.744 0.781 0.226
O 0.268 0.764 0.220
O 0.288 ... |
Below is a description of a material. | The chemical formula is: Ba4CuMo.
The XRD pattern shows main peaks at: 15.6°(0.24), 25.6°(0.15), 30.1°(1.0), 31.5°(0.58), 36.5°(0.13), 39.9°(0.06), 45.1°(0.06), 48.0°(0.33), 52.6°(0.34), 55.2°(0.05), 61.8°(0.12), 62.6°(0.23), 74.0°(0.23), 77.6°(0.05), 85.5°(0.06).
Generate atomic structure description with lattice leng... | JVASP-63942 | 6.96 6.96 6.96
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
Cu 0.250 0.250 0.250
Mo 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: LaCuSb2.
The XRD pattern shows main peaks at: 25.8°(0.1), 26.5°(0.17), 29.9°(0.15), 32.9°(0.22), 33.5°(1.0), 34.7°(0.09), 40.8°(0.4), 45.5°(0.07), 48.6°(0.17), 53.4°(0.11), 54.6°(0.09), 59.1°(0.13), 65.3°(0.14), 69.7°(0.23).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-91660 | 4.42 4.42 10.35
90 90 90
La 0.750 0.750 0.749
La 0.250 0.250 0.251
Cu 0.250 0.750 0.500
Cu 0.750 0.250 0.500
Sb 0.250 0.750 0.000
Sb 0.750 0.250 0.000
Sb 0.750 0.750 0.351
Sb 0.250 0.250 0.649 |
Below is a description of a material. | The chemical formula is: Ta2CrNO5.
The XRD pattern shows main peaks at: 19.6°(0.11), 21.1°(0.23), 26.6°(1.0), 33.2°(0.13), 35.3°(0.78), 37.9°(0.26), 43.0°(0.07), 43.8°(0.06), 52.7°(0.52), 54.7°(0.18), 61.8°(0.15), 66.7°(0.14), 68.2°(0.07), 79.4°(0.09).
Generate atomic structure description with lattice lengths, angles,... | JVASP-42591 | 4.74 4.75 10.19
90 117 90
Ta 0.317 0.244 0.331
Ta 0.682 0.242 0.676
Ta 0.682 0.758 0.176
Ta 0.317 0.756 0.831
Cr -0.001 0.250 0.995
Cr -0.001 0.750 0.495
N 0.039 0.945 0.340
N 0.039 0.055 0.840
O 0.364 0.943 0.663
O 0.700 0.945 0.999
O 0.298 0.549 0.998
O 0.966 0.552 0.664
O 0.298 0.451 0.498
O 0.966 0.448 0.164
O 0.63... |
Below is a description of a material. | The chemical formula is: LiNbF6.
The XRD pattern shows main peaks at: 19.3°(0.36), 21.0°(0.84), 23.8°(1.0), 32.9°(0.21), 38.4°(0.16), 40.3°(0.61), 41.2°(0.12), 48.8°(0.2), 53.5°(0.36), 55.2°(0.13), 56.5°(0.14), 61.5°(0.11), 62.9°(0.15), 71.6°(0.09).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-91799 | 5.12 5.12 5.48
62 62 60
Li 0.500 0.500 0.500
Nb 0.000 0.000 0.000
F 0.879 0.631 0.244
F 0.631 0.246 0.244
F 0.246 0.879 0.244
F 0.121 0.369 0.756
F 0.369 0.754 0.756
F 0.754 0.121 0.756 |
Below is a description of a material. | The chemical formula is: Pr2TeO2.
The XRD pattern shows main peaks at: 30.0°(1.0), 30.9°(0.36), 41.7°(0.07), 44.2°(0.2), 52.7°(0.22), 54.3°(0.33), 62.4°(0.09), 64.3°(0.06), 68.9°(0.08), 72.6°(0.07), 73.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-3324 | 4.10 4.10 7.12
106 106 90
Pr 0.659 0.659 0.317
Pr 0.341 0.341 0.683
Te 0.000 0.000 0.000
O 0.250 0.750 0.500
O 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: Ba4SiPb.
The XRD pattern shows main peaks at: 15.5°(0.18), 18.0°(0.12), 25.5°(0.21), 30.0°(1.0), 31.4°(0.44), 36.4°(0.06), 39.8°(0.06), 40.9°(0.06), 45.0°(0.08), 47.8°(0.33), 52.4°(0.3), 61.6°(0.12), 62.4°(0.17), 73.7°(0.22), 85.0°(0.07).
Generate atomic structure description with lattice lengt... | JVASP-63989 | 6.99 6.99 6.99
60 60 60
Ba 0.124 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.124 0.625
Ba 0.625 0.625 0.124
Si 0.000 0.000 0.000
Pb 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: ZrSn.
The XRD pattern shows main peaks at: 32.4°(0.24), 34.0°(0.26), 36.7°(1.0), 47.7°(0.17), 57.8°(0.18), 62.7°(0.22), 68.8°(0.22), 70.5°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90775 | 6.38 6.38 5.27
90 90 120
Zr 1.000 0.500 0.000
Zr 0.500 0.500 0.000
Zr 0.500 0.000 0.000
Zr 0.333 0.667 0.500
Sn 0.000 0.000 0.000
Sn 0.340 0.170 0.500
Sn 0.830 0.170 0.500
Sn 0.830 0.660 0.500 |
Below is a description of a material. | The chemical formula is: BaMg6Ga.
The XRD pattern shows main peaks at: 12.2°(0.48), 15.7°(0.34), 18.0°(0.4), 21.8°(0.33), 23.4°(0.44), 24.0°(0.3), 29.1°(0.14), 29.7°(0.98), 30.6°(0.38), 31.7°(0.35), 34.1°(0.47), 34.5°(0.17), 36.6°(1.0), 38.8°(0.27), 43.8°(0.16), 49.1°(0.21), 50.8°(0.27), 52.0°(0.18), 62.3°(0.14), 65.9°... | JVASP-92205 | 7.89 6.13 4.92
90 90 112
Ba 0.086 0.293 0.250
Mg 0.628 0.326 0.250
Mg 0.628 0.802 0.250
Mg 0.355 0.176 0.750
Mg 0.355 0.679 0.750
Mg 0.743 0.121 0.750
Mg 0.905 0.702 0.750
Ga 0.301 0.901 0.250 |
Below is a description of a material. | The chemical formula is: BaCaGaF7.
The XRD pattern shows main peaks at: 9.2°(0.2), 18.5°(0.1), 21.4°(0.09), 23.1°(1.0), 24.7°(0.69), 25.2°(0.24), 27.9°(0.15), 28.4°(0.41), 29.0°(0.28), 29.3°(0.29), 30.2°(0.37), 32.9°(0.43), 39.3°(0.19), 40.2°(0.11), 40.6°(0.11), 44.4°(0.31), 44.8°(0.27), 47.3°(0.27), 53.2°(0.13), 53.9°... | JVASP-88375 | 5.43 5.45 19.22
90 92 90
Ba 0.248 0.238 0.568
Ba 0.252 0.238 0.932
Ba 0.752 0.762 0.432
Ba 0.748 0.762 0.068
Ca 0.250 0.676 0.750
Ca 0.750 0.324 0.250
Ca 0.250 0.793 0.250
Ca 0.750 0.207 0.750
Ga 0.701 0.773 0.881
Ga 0.799 0.773 0.619
Ga 0.201 0.227 0.381
Ga 0.299 0.227 0.119
F 0.077 0.496 0.325
F 0.575 0.630 0.309
F 0... |
Below is a description of a material. | The chemical formula is: Ni2PO5.
The XRD pattern shows main peaks at: 18.3°(0.38), 28.2°(1.0), 30.3°(0.15), 37.0°(0.23), 38.6°(0.26), 44.5°(0.28), 48.3°(0.18), 56.9°(0.11), 58.1°(0.34), 68.1°(0.09), 70.7°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-43306 | 5.33 7.00 5.33
67 90 112
Ni 0.500 0.500 0.000
Ni 0.500 0.000 0.500
Ni 0.000 0.000 0.500
Ni 0.500 0.500 0.500
P 0.125 0.750 0.125
P 0.875 0.250 0.875
O 0.805 0.110 0.190
O 0.300 0.610 0.195
O 0.375 0.250 0.375
O 0.810 0.610 0.195
O 0.195 0.890 0.300
O 0.805 0.110 0.700
O 0.700 0.390 0.805
O 0.190 0.390 0.805
O 0.625 0.7... |
Below is a description of a material. | The chemical formula is: Sm2Fe2Se2O3.
The XRD pattern shows main peaks at: 9.5°(0.06), 26.6°(0.38), 28.7°(0.06), 31.8°(0.27), 32.9°(1.0), 33.3°(0.25), 37.3°(0.22), 45.6°(0.36), 48.8°(0.09), 49.6°(0.08), 50.9°(0.21), 53.6°(0.12), 57.4°(0.4), 66.5°(0.12), 69.0°(0.06), 76.2°(0.08).
Generate atomic structure description wi... | JVASP-90242 | 3.98 3.98 9.74
101 101 90
Sm 0.313 0.313 0.626
Sm 0.687 0.687 0.374
Fe 0.000 0.500 0.000
Fe 0.500 0.000 0.000
Se 0.901 0.901 0.801
Se 0.099 0.099 0.199
O 0.750 0.250 0.500
O 0.250 0.750 0.500
O 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: LiCoSiO4.
The XRD pattern shows main peaks at: 22.2°(1.0), 23.8°(0.09), 28.3°(0.21), 33.4°(0.35), 34.3°(0.32), 37.3°(0.12), 40.9°(0.12), 47.0°(0.05), 49.0°(0.11), 50.5°(0.06), 56.0°(0.06), 56.5°(0.06), 57.3°(0.07), 58.1°(0.05), 59.2°(0.06), 60.9°(0.22).
Generate atomic structure description wit... | JVASP-48105 | 5.23 6.24 5.23
90 88 90
Li 0.317 0.492 0.317
Li 0.683 0.992 0.683
Co 0.164 0.742 0.836
Co 0.836 0.242 0.164
Si 0.327 0.992 0.327
Si 0.673 0.492 0.673
O 0.185 0.211 0.227
O 0.227 0.773 0.185
O 0.292 0.968 0.641
O 0.359 0.516 0.708
O 0.641 0.016 0.292
O 0.708 0.468 0.359
O 0.773 0.273 0.815
O 0.815 0.711 0.773 |
Below is a description of a material. | The chemical formula is: BaTiO3.
The XRD pattern shows main peaks at: 16.9°(0.32), 20.6°(0.56), 27.1°(0.16), 29.4°(1.0), 31.7°(0.08), 34.2°(0.27), 36.4°(0.16), 42.0°(0.35), 48.9°(0.1), 49.3°(0.16), 50.5°(0.09), 53.6°(0.09), 56.7°(0.06), 58.4°(0.15), 60.1°(0.05), 60.8°(0.13), 73.0°(0.06), 79.3°(0.06).
Generate atomic st... | JVASP-85718 | 3.72 5.43 5.43
105 90 90
Ba 0.000 0.645 0.645
Ti 0.500 0.106 0.106
O 0.500 0.381 0.381
O 0.500 0.105 0.783
O 0.500 0.783 0.105 |
Below is a description of a material. | The chemical formula is: Dy6Fe16O.
The XRD pattern shows main peaks at: 32.6°(0.53), 35.8°(0.66), 41.6°(0.48), 44.3°(1.0), 60.3°(0.2), 64.4°(0.08), 72.2°(0.36).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-98511 | 7.52 7.52 7.52
109 109 109
Dy 0.000 0.275 0.275
Dy 0.275 0.000 0.275
Dy 0.725 -0.000 0.725
Dy 0.725 0.725 -0.000
Dy 0.275 0.275 0.000
Dy -0.000 0.725 0.725
Fe 0.334 0.667 0.334
Fe 0.334 0.666 0.000
Fe 0.334 0.000 0.666
Fe 0.334 0.334 0.667
Fe 0.000 0.334 0.666
Fe -0.000 0.666 0.334
Fe 0.666 0.334 -0.000
Fe 0.666 -0.000... |
Below is a description of a material. | The chemical formula is: Ba2NaHf.
The XRD pattern shows main peaks at: 18.0°(0.25), 29.6°(1.0), 34.9°(0.15), 42.4°(0.2), 46.4°(0.07), 52.6°(0.43), 61.5°(0.13), 64.7°(0.05), 69.8°(0.18), 85.2°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64346 | 6.03 6.03 6.03
60 60 60
Ba 0.750 0.750 0.750
Ba 0.250 0.250 0.250
Na 0.500 0.500 0.500
Hf 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: GaPd2.
The XRD pattern shows main peaks at: 35.5°(0.26), 37.9°(0.18), 39.0°(0.58), 39.5°(0.25), 40.8°(1.0), 44.4°(0.45), 47.5°(0.24), 54.4°(0.05), 57.2°(0.06), 59.7°(0.1), 60.9°(0.14), 67.0°(0.17), 68.0°(0.08), 73.7°(0.12), 75.7°(0.1), 78.0°(0.07), 79.2°(0.17), 83.8°(0.06), 84.8°(0.09).
Generat... | JVASP-85865 | 4.08 5.60 7.87
90 90 90
Ga 0.750 0.707 0.892
Ga 0.250 0.293 0.108
Ga 0.750 0.207 0.608
Ga 0.250 0.793 0.392
Pd 0.750 0.663 0.567
Pd 0.250 0.337 0.433
Pd 0.750 0.163 0.933
Pd 0.250 0.837 0.067
Pd 0.750 0.541 0.206
Pd 0.250 0.459 0.794
Pd 0.750 0.041 0.294
Pd 0.250 0.959 0.706 |
Below is a description of a material. | The chemical formula is: Sr2CoSe2Cl2O6.
The XRD pattern shows main peaks at: 15.5°(0.12), 20.0°(0.15), 25.5°(0.09), 26.5°(0.13), 27.7°(0.25), 30.2°(1.0), 31.4°(1.0), 32.3°(0.2), 33.4°(0.62), 35.5°(0.18), 43.9°(0.19), 45.5°(0.14), 46.0°(0.12), 48.3°(0.06), 50.6°(0.09), 51.4°(0.11), 52.0°(0.06), 56.9°(0.16), 59.1°(0.14),... | JVASP-98114 | 5.38 6.44 12.28
90 92 90
Sr 0.012 0.303 0.234
Sr 0.988 0.697 0.766
Sr 0.488 0.803 0.266
Sr 0.512 0.197 0.734
Co -0.000 0.000 0.500
Co 0.500 0.500 0.000
Se 0.993 0.764 0.072
Se 0.493 0.736 0.572
Se 0.507 0.264 0.428
Se 0.007 0.236 0.928
Cl 0.049 0.331 0.605
Cl 0.549 0.169 0.105
Cl 0.451 0.831 0.895
Cl 0.951 0.669 0.395
... |
Below is a description of a material. | The chemical formula is: Ba4SrCo.
The XRD pattern shows main peaks at: 14.6°(0.26), 23.9°(0.13), 28.1°(1.0), 29.3°(0.55), 34.0°(0.16), 37.2°(0.09), 42.0°(0.06), 44.7°(0.36), 48.9°(0.35), 51.3°(0.07), 57.3°(0.13), 58.0°(0.25), 68.3°(0.21), 71.6°(0.06), 78.6°(0.07), 79.2°(0.05).
Generate atomic structure description with... | JVASP-64828 | 7.45 7.45 7.45
60 60 60
Ba 0.130 0.623 0.623
Ba 0.623 0.623 0.623
Ba 0.623 0.130 0.623
Ba 0.623 0.623 0.130
Sr 0.000 0.000 0.000
Co 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4YTe.
The XRD pattern shows main peaks at: 14.9°(0.11), 24.4°(0.2), 28.7°(1.0), 30.0°(0.48), 34.8°(0.08), 42.9°(0.08), 45.7°(0.36), 50.0°(0.33), 58.7°(0.13), 59.4°(0.2), 70.0°(0.21), 73.4°(0.05), 80.6°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-64630 | 7.30 7.30 7.30
60 60 60
Ba 0.127 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.127 0.624
Ba 0.624 0.624 0.127
Y 0.000 0.000 0.000
Te 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: KNaLi2S2O8.
The XRD pattern shows main peaks at: 12.4°(0.08), 22.1°(0.45), 23.0°(1.0), 23.4°(0.11), 24.9°(0.06), 28.6°(0.09), 29.8°(0.41), 30.9°(0.18), 32.1°(0.19), 32.7°(0.58), 35.1°(0.12), 36.4°(0.18), 38.6°(0.06), 41.0°(0.08), 44.6°(0.08), 51.7°(0.08), 63.2°(0.09).
Generate atomic structure ... | JVASP-98194 | 4.93 7.74 18.83
90 90 90
K 0.003 0.052 0.072
K -0.003 0.552 0.428
K 0.497 0.948 0.572
K 0.503 0.448 0.928
Na 0.517 0.249 0.726
Na 0.483 0.749 0.774
Na 0.983 0.751 0.226
Na 0.017 0.251 0.274
Li 0.011 0.749 0.909
Li 0.489 0.251 0.409
Li 0.962 0.606 0.638
Li 0.538 0.394 0.138
Li 0.038 0.106 0.862
Li 0.462 0.894 0.362
Li 0... |
Below is a description of a material. | The chemical formula is: Li5Ti2Co5O12.
The XRD pattern shows main peaks at: 9.3°(0.3), 18.6°(0.63), 20.2°(0.38), 20.6°(0.16), 21.2°(0.53), 24.1°(0.34), 27.4°(0.13), 32.0°(0.15), 35.9°(0.16), 36.4°(0.09), 37.7°(0.7), 43.4°(1.0), 43.6°(0.96), 44.5°(0.92), 45.5°(0.06), 63.3°(0.24), 64.0°(0.42), 80.4°(0.23), 81.0°(0.11).
G... | JVASP-48172 | 5.03 5.08 9.73
84 101 119
Li 0.332 0.158 0.994
Li 0.820 0.148 0.506
Li 0.176 0.859 0.504
Li 0.918 0.835 0.750
Li 0.688 0.868 0.997
Ti 0.253 0.505 0.750
Ti 0.753 0.506 0.250
Co 0.405 0.819 0.246
Co 0.499 0.505 0.500
Co 0.583 0.166 0.750
Co 0.100 0.194 0.254
Co 0.012 0.516 0.001
O 0.524 0.829 0.634
O 0.229 0.182 0.633
O ... |
Below is a description of a material. | The chemical formula is: BeCo4Os.
The XRD pattern shows main peaks at: 23.6°(0.37), 27.3°(0.4), 39.0°(0.36), 46.1°(1.0), 48.3°(0.31), 61.9°(0.08), 63.7°(0.14), 70.7°(0.12), 75.7°(0.29), 83.8°(0.19), 88.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64963 | 4.62 4.62 4.62
60 60 60
Be 0.000 0.000 0.000
Co 0.123 0.626 0.626
Co 0.626 0.626 0.626
Co 0.626 0.123 0.626
Co 0.626 0.626 0.123
Os 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: CaAsH5O6.
The XRD pattern shows main peaks at: 10.2°(1.0), 17.9°(0.29), 19.6°(0.22), 20.6°(0.06), 22.2°(0.33), 26.6°(0.19), 28.5°(0.19), 30.6°(0.28), 32.1°(0.08), 34.0°(0.15), 35.6°(0.18), 40.0°(0.13), 44.3°(0.07), 46.5°(0.08).
Generate atomic structure description with lattice lengths, angles,... | JVASP-49954 | 6.22 9.18 5.94
81 116 109
Ca 0.224 0.685 0.222
Ca 0.540 0.315 0.722
As 0.509 0.625 0.910
As 0.885 0.375 0.410
H 0.924 0.868 0.230
H 0.237 0.284 0.221
H 0.702 0.651 0.323
H 0.221 0.787 0.710
H 0.051 0.349 0.823
H 0.056 0.132 0.730
H 0.434 0.213 0.210
H 0.173 0.010 0.266
H -0.047 0.716 0.721
H 0.164 -0.010 0.766
O 0.897 ... |
Below is a description of a material. | The chemical formula is: Ba5Ga5Pb.
The XRD pattern shows main peaks at: 23.5°(0.18), 24.5°(0.06), 29.4°(1.0), 29.9°(0.93), 30.5°(0.15), 32.8°(0.06), 34.1°(0.12), 38.0°(0.2), 38.6°(0.4), 42.4°(0.18), 48.7°(0.09), 52.4°(0.32), 58.4°(0.13), 61.0°(0.2), 69.4°(0.16), 84.5°(0.12).
Generate atomic structure description with l... | JVASP-98575 | 6.08 6.08 10.91
90 90 119
Ba 1.000 1.000 0.332
Ba 0.667 0.333 0.204
Ba 0.667 0.333 0.796
Ba 1.000 -0.000 0.668
Ba 0.333 0.667 0.000
Ga 0.333 0.667 0.675
Ga 0.516 0.484 0.500
Ga 0.516 0.032 0.500
Ga 0.333 0.667 0.325
Ga 0.968 0.484 0.500
Pb 0.000 0.000 1.000 |
Below is a description of a material. | The chemical formula is: Fe3O4.
The XRD pattern shows main peaks at: 18.9°(0.12), 31.1°(0.27), 36.6°(1.0), 38.3°(0.09), 44.5°(0.2), 55.3°(0.09), 58.9°(0.35), 64.7°(0.39), 76.7°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-87337 | 8.14 8.14 8.14
90 90 90
Fe 0.500 0.500 0.500
Fe 0.375 0.375 0.875
Fe 0.625 0.625 0.125
Fe 0.875 0.375 0.375
Fe 0.125 0.625 0.625
Fe 0.625 0.125 0.625
Fe 0.875 0.875 0.875
Fe 0.125 0.125 0.125
Fe 0.000 0.000 0.500
Fe 0.500 0.750 0.750
Fe 0.500 0.250 0.250
Fe 0.000 0.500 0.000
Fe 0.375 0.875 0.375
Fe 0.750 0.500 0.750
Fe... |
Below is a description of a material. | The chemical formula is: Li2ZnGe.
The XRD pattern shows main peaks at: 21.7°(1.0), 23.9°(0.1), 26.3°(0.69), 32.5°(0.14), 42.0°(0.66), 47.8°(0.67), 50.2°(0.11), 76.8°(0.1), 80.9°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86213 | 4.30 4.30 16.40
90 90 120
Li 0.333 0.667 0.209
Li 0.333 0.667 0.041
Li 0.667 0.333 0.791
Li 0.667 0.333 0.459
Li 0.667 0.333 0.291
Li 0.333 0.667 0.709
Li 0.667 0.333 0.959
Li 0.333 0.667 0.541
Zn 0.000 0.000 0.125
Zn 0.000 0.000 0.625
Zn 0.000 0.000 0.375
Zn 0.000 0.000 0.875
Ge 0.667 0.333 0.625
Ge 0.667 0.333 0.125
... |
Below is a description of a material. | The chemical formula is: Ba4BeHg.
The XRD pattern shows main peaks at: 15.3°(0.29), 17.7°(0.17), 25.1°(0.17), 29.6°(1.0), 30.9°(0.52), 35.8°(0.08), 39.2°(0.09), 40.3°(0.08), 44.3°(0.08), 47.1°(0.37), 51.6°(0.32), 54.2°(0.06), 60.6°(0.14), 61.4°(0.21), 72.5°(0.22), 76.0°(0.05), 83.6°(0.07).
Generate atomic structure des... | JVASP-64214 | 7.09 7.09 7.09
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
Be 0.250 0.250 0.250
Hg 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4CoMo.
The XRD pattern shows main peaks at: 15.8°(0.26), 25.9°(0.13), 30.5°(1.0), 31.9°(0.57), 37.0°(0.14), 40.4°(0.07), 45.7°(0.06), 48.7°(0.34), 53.3°(0.33), 56.0°(0.05), 62.7°(0.12), 63.5°(0.23), 75.1°(0.2), 86.8°(0.06).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-64033 | 6.87 6.87 6.87
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
Mo 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4InPd.
The XRD pattern shows main peaks at: 15.6°(0.1), 25.6°(0.23), 30.1°(1.0), 31.5°(0.49), 36.5°(0.07), 45.2°(0.09), 48.1°(0.37), 52.6°(0.31), 61.9°(0.13), 62.7°(0.19), 74.0°(0.22), 77.7°(0.05), 85.5°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-63943 | 6.95 6.95 6.95
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
In 0.250 0.250 0.250
Pd 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba2UFeO6.
The XRD pattern shows main peaks at: 18.6°(0.21), 30.7°(1.0), 36.1°(0.07), 43.9°(0.3), 54.5°(0.43), 63.9°(0.17), 72.5°(0.19), 80.7°(0.06), 88.8°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-107792 | 5.83 5.83 5.83
60 60 60
Ba 0.750 0.750 0.750
Ba 0.250 0.250 0.250
U 0.500 0.500 0.500
Fe 0.000 0.000 0.000
O 0.241 0.241 0.759
O 0.241 0.759 0.759
O 0.759 0.241 0.241
O 0.241 0.759 0.241
O 0.759 0.241 0.759
O 0.759 0.759 0.241 |
Below is a description of a material. | The chemical formula is: BeCrPd.
The XRD pattern shows main peaks at: 18.0°(0.47), 35.1°(0.67), 36.4°(0.24), 43.9°(1.0), 48.6°(0.39), 52.2°(0.12), 55.9°(0.09), 58.3°(0.05), 62.2°(0.19), 71.2°(0.11), 76.6°(0.14), 77.2°(0.15), 81.9°(0.11), 82.7°(0.09), 87.5°(0.26).
Generate atomic structure description with lattice lengt... | JVASP-65117 | 5.28 5.28 5.28
150 150 41
Be 0.001 0.001 0.000
Cr 0.347 0.347 0.000
Pd 0.652 0.652 0.000 |
Below is a description of a material. | The chemical formula is: BeVCu4.
The XRD pattern shows main peaks at: 22.9°(0.66), 26.5°(0.07), 37.8°(0.08), 44.7°(1.0), 46.8°(0.7), 54.6°(0.2), 59.9°(0.12), 73.1°(0.28), 80.8°(0.25), 85.4°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65083 | 4.76 4.76 4.76
60 60 60
Be 0.000 0.000 0.000
V 0.250 0.250 0.250
Cu 0.124 0.625 0.625
Cu 0.625 0.625 0.625
Cu 0.625 0.124 0.625
Cu 0.625 0.625 0.124 |
Below is a description of a material. | The chemical formula is: La2Mn2Se2O3.
The XRD pattern shows main peaks at: 25.8°(0.3), 30.6°(0.23), 32.1°(1.0), 36.2°(0.23), 43.9°(0.31), 48.2°(0.06), 48.7°(0.07), 49.7°(0.16), 51.6°(0.09), 55.4°(0.34), 63.8°(0.1), 73.2°(0.07), 89.4°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates... | JVASP-89907 | 4.13 4.13 9.89
102 102 90
La 0.314 0.314 0.628
La 0.686 0.686 0.372
Mn 0.000 0.500 0.000
Mn 0.500 0.000 0.000
Se 0.901 0.901 0.802
Se 0.099 0.099 0.198
O 0.750 0.250 0.500
O 0.250 0.750 0.500
O 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: BeCuBi4.
The XRD pattern shows main peaks at: 16.9°(0.85), 32.6°(1.0), 34.1°(0.92), 39.6°(0.36), 43.3°(0.28), 52.2°(0.34), 57.2°(0.38), 60.1°(0.22), 67.4°(0.13), 68.3°(0.39), 71.8°(0.09), 74.4°(0.11), 81.1°(0.23), 85.2°(0.07).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-64922 | 6.44 6.44 6.44
60 60 60
Be 0.000 0.000 0.000
Cu 0.250 0.250 0.250
Bi 0.625 0.125 0.625
Bi 0.125 0.625 0.625
Bi 0.625 0.625 0.625
Bi 0.625 0.625 0.125 |
Below is a description of a material. | The chemical formula is: CaH12I2O14.
The XRD pattern shows main peaks at: 10.2°(0.44), 15.6°(0.21), 17.9°(1.0), 19.3°(0.18), 20.3°(0.73), 25.0°(0.3), 26.8°(0.31), 27.8°(0.19), 29.9°(0.09), 31.0°(0.38), 32.4°(0.15), 34.0°(0.25), 34.4°(0.15), 36.5°(0.13), 37.3°(0.15), 41.3°(0.11), 42.5°(0.15), 45.2°(0.27), 51.2°(0.09), 5... | JVASP-98626 | 10.40 10.40 11.36
60 119 149
Ca 0.568 0.568 0.750
Ca 0.432 0.432 0.250
H 0.956 0.889 0.155
H 0.111 0.044 0.655
H 0.044 0.111 0.845
H 0.622 0.784 0.350
H 0.784 0.622 0.150
H 0.378 0.216 0.650
H 0.216 0.378 0.850
H 0.356 0.119 0.171
H 0.119 0.356 0.329
H 0.644 0.881 0.829
H 0.881 0.644 0.671
H 0.281 0.211 0.036
H 0.211 0... |
Below is a description of a material. | The chemical formula is: Ba4YSb.
The XRD pattern shows main peaks at: 15.1°(0.12), 24.7°(0.21), 29.1°(1.0), 30.4°(0.5), 35.2°(0.09), 43.5°(0.09), 46.3°(0.38), 50.7°(0.35), 59.5°(0.13), 60.3°(0.19), 71.1°(0.23), 74.5°(0.06), 81.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-64561 | 7.20 7.20 7.20
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
Sb 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4NbTe.
The XRD pattern shows main peaks at: 15.4°(0.11), 25.2°(0.21), 29.7°(1.0), 31.0°(0.47), 36.0°(0.08), 44.4°(0.08), 47.3°(0.37), 51.8°(0.34), 60.8°(0.12), 61.6°(0.2), 72.7°(0.21), 76.3°(0.05), 83.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-64763 | 7.06 7.06 7.06
60 60 60
Ba 0.124 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.124 0.625
Ba 0.625 0.625 0.124
Nb 0.250 0.250 0.250
Te 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4WBr.
The XRD pattern shows main peaks at: 15.4°(0.09), 25.3°(0.25), 29.7°(1.0), 31.1°(0.41), 44.5°(0.11), 47.4°(0.37), 51.9°(0.32), 60.9°(0.12), 61.7°(0.17), 70.7°(0.06), 72.9°(0.23), 84.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-63990 | 7.05 7.05 7.05
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
W 0.000 0.000 0.000
Br 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ta4BeTc.
The XRD pattern shows main peaks at: 20.5°(0.77), 33.7°(0.05), 39.7°(1.0), 41.6°(0.88), 48.4°(0.31), 53.1°(0.2), 64.4°(0.33), 70.9°(0.34), 74.7°(0.14), 84.5°(0.12), 85.7°(0.33).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65037 | 5.32 5.32 5.32
60 60 60
Ta 0.126 0.625 0.625
Ta 0.625 0.625 0.625
Ta 0.625 0.126 0.625
Ta 0.625 0.625 0.126
Be 0.000 0.000 0.000
Tc 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: BaScBr.
The XRD pattern shows main peaks at: 18.7°(0.67), 30.8°(1.0), 36.2°(0.35), 44.1°(0.18), 48.3°(0.15), 54.7°(0.4), 58.3°(0.12), 64.1°(0.12), 67.4°(0.12), 72.8°(0.16), 84.1°(0.07), 89.1°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64119 | 5.81 5.81 5.81
60 60 60
Ba 0.750 0.750 0.750
Sc 0.500 0.500 0.500
Br 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Li2Co3SnO8.
The XRD pattern shows main peaks at: 17.9°(0.11), 18.8°(1.0), 21.5°(0.07), 35.2°(0.21), 36.2°(0.4), 38.2°(0.15), 43.8°(0.54), 46.5°(0.07), 58.1°(0.12), 62.4°(0.16), 65.0°(0.15), 81.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom typ... | JVASP-46857 | 5.74 5.74 5.96
61 118 120
Li 0.883 0.117 0.648
Li 0.117 0.883 0.352
Co 0.500 0.500 0.000
Co 0.500 0.000 0.000
Co -0.000 0.500 0.000
Sn 0.500 0.500 0.500
O 0.750 0.715 0.784
O 0.750 0.250 0.784
O 0.268 0.732 0.803
O 0.285 0.250 0.784
O 0.715 0.750 0.216
O 0.732 0.268 0.197
O 0.250 0.750 0.216
O 0.250 0.285 0.216 |
Below is a description of a material. | The chemical formula is: IBr.
The XRD pattern shows main peaks at: 22.4°(0.24), 24.6°(0.29), 25.5°(0.63), 30.4°(1.0), 38.2°(0.09), 41.0°(0.18), 42.8°(0.18), 47.2°(0.07), 48.1°(0.3), 48.9°(0.23), 50.5°(0.22), 52.4°(0.08), 59.1°(0.11), 68.6°(0.07), 69.9°(0.08), 71.4°(0.07), 73.9°(0.08), 74.4°(0.12), 85.8°(0.09), 88.8°(0.... | JVASP-2029 | 4.24 4.24 8.80
90 90 110
I 0.500 0.500 0.625
I 0.500 0.500 0.125
Br 0.844 0.844 0.375
Br 0.156 0.156 0.875 |
Below is a description of a material. | The chemical formula is: Ba4MgTa.
The XRD pattern shows main peaks at: 15.4°(0.24), 17.8°(0.1), 25.2°(0.18), 29.7°(1.0), 31.0°(0.53), 36.0°(0.09), 39.3°(0.07), 40.4°(0.06), 44.4°(0.08), 47.3°(0.39), 51.8°(0.32), 54.3°(0.05), 60.8°(0.14), 61.6°(0.22), 72.7°(0.24), 76.3°(0.05), 83.9°(0.08).
Generate atomic structure desc... | JVASP-64347 | 7.06 7.06 7.06
60 60 60
Ba 0.123 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.123 0.626
Ba 0.626 0.626 0.123
Mg 0.250 0.250 0.250
Ta 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: KSn2Se4.
The XRD pattern shows main peaks at: 11.9°(0.52), 14.5°(1.0), 15.1°(0.42), 24.0°(0.37), 25.7°(0.35), 27.0°(0.72), 27.9°(0.75), 29.0°(0.14), 29.4°(0.23), 30.3°(0.44), 32.3°(0.38), 36.2°(0.36), 39.7°(0.41), 42.9°(0.19), 43.7°(0.16), 44.3°(0.16), 44.6°(0.18), 47.4°(0.13), 48.6°(0.47), 52.... | JVASP-97819 | 6.48 7.46 10.12
88 71 83
K 0.964 0.032 0.684
K 0.648 0.032 0.316
Sn 0.418 0.629 0.000
Sn 0.139 0.443 0.377
Sn 0.517 0.443 0.623
Sn 0.305 0.135 -0.000
Se 0.892 0.537 0.627
Se 0.520 0.537 0.373
Se 0.647 0.884 0.000
Se 0.037 0.655 0.194
Se 0.638 0.329 0.000
Se 0.463 0.115 0.672
Se 0.135 0.115 0.328
Se 0.231 0.655 0.806 |
Below is a description of a material. | The chemical formula is: CeCoGe3.
The XRD pattern shows main peaks at: 29.2°(0.12), 34.6°(1.0), 36.7°(0.15), 41.8°(0.5), 47.6°(0.12), 51.2°(0.09), 55.2°(0.17), 56.8°(0.17), 60.6°(0.15), 64.8°(0.12), 71.6°(0.2), 73.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-97688 | 4.32 4.32 5.77
112 112 90
Ce 0.334 0.334 0.668
Co 0.005 0.005 0.011
Ge 0.595 0.095 0.191
Ge 0.772 0.772 0.544
Ge 0.095 0.595 0.191 |
Below is a description of a material. | The chemical formula is: Ba4SnBr.
The XRD pattern shows main peaks at: 15.3°(0.16), 25.1°(0.21), 29.5°(1.0), 30.9°(0.55), 35.8°(0.1), 44.3°(0.08), 47.1°(0.41), 51.6°(0.34), 60.6°(0.13), 61.3°(0.22), 72.4°(0.26), 75.9°(0.06), 83.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-64289 | 7.09 7.09 7.09
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
Sn 0.000 0.000 0.000
Br 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: K2CuH8C4O12.
The XRD pattern shows main peaks at: 10.2°(0.7), 12.1°(1.0), 14.7°(0.21), 16.5°(0.25), 20.0°(0.94), 25.2°(0.25), 25.9°(0.17), 28.1°(0.57), 30.6°(0.87), 31.3°(0.53), 32.9°(0.39), 33.4°(0.27), 33.9°(0.25), 35.4°(0.37), 36.7°(0.16), 39.5°(0.17), 39.9°(0.23), 42.3°(0.16), 46.2°(0.3), 5... | JVASP-98842 | 3.67 10.76 14.59
90 90 93
K 0.238 0.491 0.637
K 0.762 0.509 0.363
K 0.738 0.991 0.863
K 0.262 0.009 0.137
Cu 0.500 0.000 0.500
Cu 0.000 0.500 0.000
H 0.155 0.839 0.711
H 0.345 0.661 0.211
H 0.714 0.742 0.628
H 0.392 0.525 0.181
H 0.786 0.758 0.128
H 0.655 0.339 0.789
H 0.728 0.702 0.733
H 0.286 0.258 0.372
H 0.892 0.02... |
Below is a description of a material. | The chemical formula is: Ba4HfGe.
The XRD pattern shows main peaks at: 15.6°(0.1), 18.0°(0.05), 25.5°(0.24), 30.0°(1.0), 31.4°(0.47), 36.4°(0.06), 45.0°(0.11), 47.9°(0.4), 52.5°(0.34), 61.7°(0.13), 62.5°(0.18), 71.6°(0.06), 73.8°(0.25), 77.4°(0.06), 85.2°(0.08).
Generate atomic structure description with lattice length... | JVASP-63945 | 6.97 6.97 6.97
60 60 60
Ba 0.127 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.127 0.624
Ba 0.624 0.624 0.127
Hf 0.000 0.000 0.000
Ge 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4BiW.
The XRD pattern shows main peaks at: 25.6°(0.38), 30.1°(1.0), 31.4°(0.3), 45.0°(0.18), 47.9°(0.38), 52.5°(0.34), 59.3°(0.08), 61.7°(0.14), 62.5°(0.13), 71.6°(0.1), 73.8°(0.26), 77.4°(0.05), 85.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-64035 | 6.97 6.97 6.97
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
Bi 0.250 0.250 0.250
W 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: LuNiGe2.
The XRD pattern shows main peaks at: 23.9°(0.15), 30.9°(0.26), 33.9°(0.07), 34.9°(0.81), 35.8°(1.0), 38.8°(0.17), 40.5°(0.32), 42.9°(0.28), 44.3°(0.4), 50.9°(0.15), 51.8°(0.08), 57.0°(0.22), 61.4°(0.15), 63.3°(0.13), 75.9°(0.11).
Generate atomic structure description with lattice lengt... | JVASP-97512 | 4.09 8.44 9.22
117 102 90
Lu 0.500 0.240 0.000
Lu 0.500 0.760 -0.000
Lu 0.297 0.797 0.594
Lu 0.703 0.203 0.406
Ni 0.146 0.898 0.293
Ni 0.854 0.102 0.707
Ni 0.146 0.395 0.293
Ni 0.854 0.605 0.707
Ge 0.303 0.145 0.605
Ge 0.078 0.578 0.157
Ge 0.077 0.077 0.154
Ge 0.697 0.855 0.395
Ge 0.923 0.923 0.846
Ge 0.303 0.461 0.605... |
Below is a description of a material. | The chemical formula is: Ba4MgPb.
The XRD pattern shows main peaks at: 15.0°(0.21), 17.4°(0.11), 24.7°(0.18), 29.0°(1.0), 30.3°(0.46), 35.1°(0.06), 38.4°(0.06), 39.5°(0.07), 43.4°(0.09), 46.2°(0.37), 50.6°(0.28), 59.3°(0.13), 60.1°(0.2), 70.9°(0.23), 81.6°(0.07).
Generate atomic structure description with lattice lengt... | JVASP-64215 | 7.22 7.22 7.22
60 60 60
Ba 0.122 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.122 0.626
Ba 0.626 0.626 0.122
Mg 0.250 0.250 0.250
Pb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: LiErP4O12.
The XRD pattern shows main peaks at: 13.5°(0.51), 15.7°(0.54), 20.8°(1.0), 23.2°(0.67), 23.7°(0.2), 28.0°(0.32), 28.9°(0.14), 31.1°(0.24), 31.6°(0.21), 33.2°(0.51), 34.6°(0.16), 39.1°(0.13), 39.7°(0.1), 40.5°(0.07), 41.7°(0.11), 48.4°(0.11).
Generate atomic structure description with... | JVASP-98243 | 7.01 8.82 8.83
64 66 66
Li 0.293 0.750 0.250
Li 0.707 0.250 0.750
Er 0.796 0.750 0.250
Er 0.204 0.250 0.750
P 0.688 0.885 0.841
P 0.312 0.115 0.159
P 0.002 0.695 0.597
P 0.294 0.805 0.903
P 0.706 0.195 0.097
P 0.415 0.615 0.659
P 0.998 0.305 0.403
P 0.585 0.385 0.341
O 0.330 0.645 0.845
O 0.987 0.280 0.585
O 0.987 0.52... |
Below is a description of a material. | The chemical formula is: PbI2.
The XRD pattern shows main peaks at: 12.5°(0.34), 22.8°(0.4), 28.0°(1.0), 30.8°(0.27), 38.0°(0.06), 39.3°(0.45), 40.8°(0.38), 49.0°(0.24), 51.5°(0.06), 58.0°(0.14), 64.5°(0.19), 66.7°(0.17), 71.3°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-161 | 7.57 7.57 7.57
35 35 35
Pb 0.000 0.000 0.000
I 0.756 0.756 0.756
I 0.244 0.244 0.244 |
Below is a description of a material. | The chemical formula is: Ni23B6.
The XRD pattern shows main peaks at: 34.5°(0.06), 38.7°(0.24), 42.6°(0.27), 45.3°(1.0), 49.5°(0.19), 52.0°(0.07), 52.8°(0.1), 77.9°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-97351 | 7.36 7.36 7.36
60 60 60
Ni 0.662 0.000 0.000
Ni 0.750 0.750 0.750
Ni 0.338 0.000 0.000
Ni 0.000 0.000 0.338
Ni 0.338 0.662 0.000
Ni 0.619 0.619 0.619
Ni 0.381 0.381 0.856
Ni 0.381 0.856 0.381
Ni 0.856 0.381 0.381
Ni 0.619 0.144 0.619
Ni 0.144 0.619 0.619
Ni 0.619 0.619 0.144
Ni 0.381 0.381 0.381
Ni 0.250 0.250 0.250
Ni... |
Below is a description of a material. | The chemical formula is: Ba4ZrTa.
The XRD pattern shows main peaks at: 16.0°(0.06), 26.4°(0.23), 31.0°(1.0), 32.4°(0.39), 46.5°(0.11), 49.5°(0.36), 54.2°(0.28), 63.8°(0.13), 64.6°(0.16), 74.2°(0.05), 76.5°(0.22), 88.5°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-63991 | 6.76 6.76 6.76
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
Ta 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4HfSe.
The XRD pattern shows main peaks at: 15.4°(0.08), 25.4°(0.23), 29.8°(1.0), 31.2°(0.43), 36.2°(0.05), 44.7°(0.11), 47.6°(0.34), 52.1°(0.31), 61.2°(0.13), 62.0°(0.16), 71.0°(0.06), 73.2°(0.23), 84.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-64484 | 7.03 7.03 7.03
60 60 60
Ba 0.124 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.124 0.625
Ba 0.625 0.625 0.124
Hf 0.250 0.250 0.250
Se 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BaSr2Ga.
The XRD pattern shows main peaks at: 29.7°(1.0), 42.4°(0.2), 52.6°(0.44), 61.6°(0.13), 69.8°(0.19), 85.2°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64631 | 6.03 6.03 6.03
60 60 60
Ba 0.500 0.500 0.500
Sr 0.000 0.000 0.000
Sr 0.750 0.750 0.750
Ga 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: BiB3O6.
The XRD pattern shows main peaks at: 14.3°(0.88), 19.4°(1.0), 20.8°(0.25), 22.1°(0.48), 25.6°(0.98), 28.4°(0.99), 30.4°(0.76), 30.9°(0.45), 31.9°(0.47), 32.6°(0.41), 33.6°(0.84), 40.2°(0.44), 43.2°(0.21), 43.9°(0.21), 44.6°(0.33), 45.2°(0.3), 45.9°(0.54), 47.1°(0.31), 49.9°(0.23), 59.7°... | JVASP-97869 | 4.28 7.28 11.76
90 90 91
Bi 0.828 0.628 0.616
Bi 0.172 0.872 0.116
Bi 0.828 0.128 0.884
Bi 0.172 0.372 0.384
B 0.321 0.793 0.837
B 0.689 0.068 0.376
B 0.803 0.630 0.907
B 0.311 0.432 0.876
B 0.321 0.293 0.663
B 0.803 0.130 0.593
B 0.197 0.870 0.407
B 0.679 0.707 0.337
B 0.689 0.568 0.124
B 0.679 0.207 0.163
B 0.197 0.3... |
Below is a description of a material. | The chemical formula is: Ba4MgSn.
The XRD pattern shows main peaks at: 15.1°(0.38), 24.8°(0.13), 29.2°(1.0), 30.5°(0.66), 35.3°(0.15), 38.6°(0.1), 43.7°(0.05), 46.5°(0.36), 50.9°(0.33), 53.4°(0.08), 59.7°(0.14), 60.5°(0.25), 71.3°(0.25), 74.8°(0.06), 82.2°(0.08), 82.9°(0.05).
Generate atomic structure description with ... | JVASP-64700 | 7.18 7.18 7.18
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
Sn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Eu2PI.
The XRD pattern shows main peaks at: 25.1°(0.16), 26.0°(0.15), 29.5°(1.0), 31.9°(0.36), 36.2°(0.17), 37.7°(0.07), 40.9°(0.24), 43.6°(0.45), 53.5°(0.18), 55.1°(0.08), 57.9°(0.26), 59.6°(0.13), 61.3°(0.07), 71.4°(0.16), 80.1°(0.07).
Generate atomic structure description with lattice length... | JVASP-86855 | 7.83 7.83 7.83
30 30 30
Eu 0.229 0.229 0.229
Eu 0.771 0.771 0.771
P 0.500 0.500 0.500
I 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: HgO.
The XRD pattern shows main peaks at: 29.3°(1.0), 31.0°(0.79), 31.8°(0.5), 36.4°(0.69), 49.1°(0.6), 50.2°(0.12), 54.5°(0.11), 55.2°(0.17), 56.2°(0.16), 60.2°(0.31), 60.7°(0.14), 63.1°(0.24), 64.5°(0.12), 66.5°(0.06), 77.3°(0.07), 78.3°(0.15), 78.7°(0.15), 81.3°(0.18), 85.1°(0.05), 86.0°(0.1... | JVASP-2133 | 3.63 5.62 6.73
90 90 90
Hg 0.748 0.750 0.614
Hg 0.248 0.250 0.886
Hg 0.252 0.250 0.386
Hg 0.752 0.750 0.114
O 0.079 0.750 0.863
O 0.579 0.250 0.637
O 0.921 0.250 0.137
O 0.421 0.750 0.363 |
Below is a description of a material. | The chemical formula is: YMg7.
The XRD pattern shows main peaks at: 16.6°(0.36), 19.2°(0.19), 27.3°(0.15), 32.1°(0.21), 33.6°(1.0), 38.9°(0.5), 42.6°(0.1), 43.8°(0.08), 48.2°(0.07), 51.3°(0.07), 56.2°(0.32), 59.1°(0.07), 67.1°(0.41), 70.5°(0.11), 83.6°(0.05).
Generate atomic structure description with lattice lengths, ... | JVASP-91705 | 6.54 6.54 6.54
60 60 60
Y 0.000 0.000 0.000
Mg 0.500 0.500 0.500
Mg 0.500 0.000 0.000
Mg 0.500 0.000 0.500
Mg 0.500 0.500 0.000
Mg 0.000 0.500 0.500
Mg 0.000 0.500 0.000
Mg 0.000 0.000 0.500 |
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