instruction stringclasses 1
value | input stringlengths 172 433 | id stringlengths 7 12 | output stringlengths 43 458 |
|---|---|---|---|
Below is a description of a material. | The chemical formula is: Na3Ag.
The XRD pattern shows main peaks at: 20.6°(0.57), 23.8°(0.26), 34.0°(1.0), 40.1°(0.26), 41.9°(0.09), 48.8°(0.14), 60.8°(0.32).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-171342 | 5.28 5.28 5.28
120 120 89
Na 0.750 0.250 0.500
Na 0.250 0.750 0.500
Na 0.500 0.500 -0.000
Ag -0.000 0.000 -0.000 |
Below is a description of a material. | The chemical formula is: SrFe2P2.
The XRD pattern shows main peaks at: 15.6°(0.21), 24.6°(0.23), 31.5°(0.29), 33.3°(0.86), 36.9°(1.0), 47.7°(0.46), 58.2°(0.18), 59.6°(0.49), 65.7°(0.06), 69.7°(0.15), 85.1°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15185 | 3.82 3.82 6.29
107 107 90
Sr 0.000 0.000 0.000
Fe 0.250 0.750 0.500
Fe 0.750 0.250 0.500
P 0.653 0.653 0.306
P 0.347 0.347 0.694 |
Below is a description of a material. | The chemical formula is: BaZnCu4O8.
The XRD pattern shows main peaks at: 31.8°(1.0), 33.8°(0.97), 36.2°(0.09), 38.0°(0.07), 47.1°(0.37), 51.4°(0.1), 59.2°(0.33), 60.5°(0.26), 63.0°(0.32), 71.1°(0.1), 80.0°(0.13), 83.3°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-58151 | 5.30 5.30 7.11
90 90 120
Ba 0.000 0.000 0.000
Zn 0.000 0.000 0.500
Cu 0.333 0.667 0.735
Cu 0.667 0.333 0.735
Cu 0.333 0.667 0.265
Cu 0.667 0.333 0.265
O 0.311 0.311 0.678
O 0.689 0.000 0.678
O 0.000 0.689 0.678
O 0.689 0.689 0.322
O -0.000 0.311 0.322
O 0.311 -0.000 0.322
O 0.333 0.667 0.000
O 0.667 0.333 0.000 |
Below is a description of a material. | The chemical formula is: Mn3Co.
The XRD pattern shows main peaks at: 42.1°(0.26), 46.2°(0.24), 48.3°(1.0), 64.2°(0.12), 76.9°(0.14), 87.1°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-102534 | 4.96 4.96 3.93
90 90 120
Mn 0.162 0.324 0.250
Mn 0.676 0.838 0.250
Mn 0.162 0.838 0.250
Mn 0.838 0.676 0.750
Mn 0.324 0.162 0.750
Mn 0.838 0.162 0.750
Co 0.333 0.667 0.750
Co 0.667 0.333 0.250 |
Below is a description of a material. | The chemical formula is: In2Bi.
The XRD pattern shows main peaks at: 18.5°(0.08), 32.4°(1.0), 46.4°(0.21), 57.7°(0.33), 64.7°(0.14), 67.6°(0.06), 77.0°(0.1), 83.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-54888 | 5.54 5.54 6.75
90 90 120
In 0.333 0.667 0.250
In 0.667 0.333 0.250
In 0.333 0.667 0.750
In 0.667 0.333 0.750
Bi 0.000 0.000 0.000
Bi 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Nd5Sn3.
The XRD pattern shows main peaks at: 26.2°(0.2), 28.5°(0.2), 29.4°(0.34), 32.3°(1.0), 32.6°(0.81), 33.4°(0.48), 41.1°(0.05), 42.7°(0.1), 47.4°(0.22), 50.2°(0.32), 51.3°(0.13), 52.1°(0.1), 52.9°(0.15), 54.0°(0.11), 64.0°(0.18), 65.0°(0.14), 76.8°(0.09).
Generate atomic structure descript... | JVASP-27016 | 9.29 9.29 6.80
90 90 120
Nd 0.333 0.667 0.000
Nd 0.667 0.333 0.500
Nd 0.667 0.333 0.000
Nd 0.333 0.667 0.500
Nd -0.000 0.243 0.250
Nd 0.757 0.000 0.750
Nd 0.243 0.243 0.750
Nd 0.757 0.757 0.250
Nd 0.243 -0.000 0.250
Nd 0.000 0.757 0.750
Sn -0.000 0.607 0.250
Sn 0.393 0.000 0.750
Sn 0.607 0.607 0.750
Sn 0.393 0.393 0.25... |
Below is a description of a material. | The chemical formula is: Nd2O5.
The XRD pattern shows main peaks at: 15.0°(0.13), 17.4°(0.17), 21.6°(0.31), 25.8°(0.97), 27.1°(1.0), 30.0°(0.54), 30.3°(0.51), 31.6°(0.48), 32.6°(0.12), 36.6°(0.4), 41.5°(0.27), 44.4°(0.32), 44.9°(0.24), 46.0°(0.13), 48.6°(0.26), 50.5°(0.1), 52.3°(0.11), 52.8°(0.3), 53.6°(0.16), 56.2°(0.... | JVASP-38009 | 5.66 5.98 7.39
117 112 90
Nd 0.679 0.840 0.781
Nd 0.898 0.660 0.219
Nd 0.321 0.160 0.219
Nd 0.102 0.340 0.781
O 0.382 0.657 0.377
O 0.005 0.843 0.623
O 0.618 0.343 0.623
O 0.995 0.157 0.377
O 0.946 0.250 0.000
O 0.054 0.750 -0.000
O 0.475 0.522 0.197
O 0.278 0.978 0.803
O 0.525 0.478 0.803
O 0.722 0.022 0.197 |
Below is a description of a material. | The chemical formula is: YN3.
The XRD pattern shows main peaks at: 21.5°(0.63), 26.9°(0.48), 29.5°(0.59), 32.5°(1.0), 36.7°(0.34), 40.5°(0.23), 43.7°(0.1), 45.7°(0.17), 47.6°(0.14), 49.1°(0.2), 51.4°(0.23), 55.0°(0.17), 55.4°(0.12), 57.4°(0.06), 59.2°(0.06), 59.9°(0.08), 62.7°(0.13), 68.5°(0.09).
Generate atomic struct... | JVASP-185646 | 3.97 3.68 4.24
100 90 122
Y 0.070 0.951 0.084
N 0.700 0.194 0.831
N 0.458 0.709 0.337
N 0.423 0.951 0.584 |
Below is a description of a material. | The chemical formula is: AlH3O3.
The XRD pattern shows main peaks at: 18.6°(1.0), 20.8°(0.16), 21.1°(0.14), 21.5°(0.14), 22.6°(0.12), 23.8°(0.13), 27.3°(0.06), 28.7°(0.06), 36.7°(0.15), 37.6°(0.34), 39.0°(0.26), 46.1°(0.3), 48.7°(0.24), 49.4°(0.24), 56.0°(0.06), 58.2°(0.06), 60.1°(0.08), 61.8°(0.09), 64.3°(0.09), 65.4°... | JVASP-29794 | 4.91 5.18 5.17
67 81 60
Al 0.671 0.660 0.001
Al 0.352 0.302 0.003
H 0.625 0.153 0.577
H 0.391 0.813 0.415
H -0.061 0.293 0.762
H 0.041 0.522 0.394
H 0.143 0.860 0.781
H 0.877 0.079 0.230
O 0.651 0.069 0.786
O 0.380 0.897 0.206
O -0.012 0.451 0.772
O 0.032 0.517 0.206
O 0.360 0.701 0.776
O 0.666 0.257 0.218 |
Below is a description of a material. | The chemical formula is: MnPS.
The XRD pattern shows main peaks at: 20.4°(0.45), 30.6°(0.09), 33.1°(0.08), 36.4°(1.0), 36.9°(0.15), 38.0°(0.17), 41.4°(0.31), 44.9°(0.23), 46.7°(0.54), 48.0°(0.53), 50.5°(0.16), 53.6°(0.07), 55.7°(0.21), 61.4°(0.13), 71.7°(0.11), 74.2°(0.09), 74.8°(0.14), 76.9°(0.08), 78.5°(0.09), 87.5°(... | JVASP-184250 | 6.28 6.28 6.28
149 135 54
Mn 0.370 0.870 0.500
Mn 0.630 0.130 0.500
P 0.753 0.500 0.253
P 0.247 0.500 0.747
S 0.215 0.215 0.000
S 0.785 0.785 0.000 |
Below is a description of a material. | The chemical formula is: TaTiN.
The XRD pattern shows main peaks at: 11.1°(0.46), 22.3°(0.11), 31.1°(0.56), 33.7°(0.27), 36.8°(1.0), 41.4°(0.53), 43.0°(0.07), 45.5°(0.09), 47.5°(0.06), 54.4°(0.28), 54.8°(0.13), 59.9°(0.19), 63.2°(0.12), 65.9°(0.13), 69.0°(0.13), 70.6°(0.12), 72.4°(0.27), 78.3°(0.06), 85.6°(0.07).
Gener... | JVASP-186896 | 3.09 3.09 7.97
90 90 90
Ta 0.500 0.000 0.664
Ta -0.000 0.500 0.336
Ti -0.000 0.500 0.903
Ti 0.500 0.000 0.097
N 0.500 0.000 0.378
N 0.000 0.500 0.622 |
Below is a description of a material. | The chemical formula is: BeGaSe.
The XRD pattern shows main peaks at: 22.6°(0.72), 25.3°(0.91), 34.2°(0.51), 39.7°(0.83), 46.2°(0.11), 47.7°(1.0), 51.8°(0.12), 53.4°(0.15), 57.3°(0.11), 67.2°(0.32), 68.6°(0.13), 72.1°(0.16), 77.8°(0.24), 85.7°(0.08).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-134037 | 4.54 4.54 3.53
90 90 120
Be 0.000 0.000 0.000
Ga 0.333 0.667 0.000
Se 0.667 0.333 0.000 |
Below is a description of a material. | The chemical formula is: Li3Nb4VO12.
The XRD pattern shows main peaks at: 23.5°(1.0), 32.2°(0.41), 34.8°(0.29), 39.8°(0.08), 42.4°(0.09), 48.1°(0.18), 52.4°(0.27), 56.0°(0.11), 60.8°(0.09), 62.2°(0.12), 69.3°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-47051 | 5.15 5.62 7.61
96 90 90
Li 0.508 0.938 0.783
Li 0.996 0.447 0.782
Li 0.500 0.936 0.278
Nb 0.010 0.007 0.998
Nb 0.494 0.512 0.492
Nb 0.996 0.005 0.505
Nb 0.507 0.504 0.986
V 0.999 0.390 0.303
O 0.698 0.220 0.909
O 0.831 0.349 0.548
O 0.175 0.360 0.062
O 0.649 0.535 0.236
O 0.364 0.533 0.737
O 0.139 0.034 0.742
O 0.174 0... |
Below is a description of a material. | The chemical formula is: RbCuBr3.
The XRD pattern shows main peaks at: 17.2°(0.16), 24.4°(0.17), 30.0°(0.81), 34.8°(1.0), 50.1°(0.72), 59.5°(0.37), 62.5°(0.22), 73.5°(0.1), 84.0°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-36892 | 5.15 5.15 5.15
89 89 89
Rb 0.006 0.990 0.014
Cu 0.506 0.490 0.514
Br 0.506 0.490 0.014
Br 0.506 0.990 0.514
Br 0.006 0.490 0.514 |
Below is a description of a material. | The chemical formula is: Li2CaGe.
The XRD pattern shows main peaks at: 23.5°(0.15), 27.2°(0.88), 38.8°(1.0), 45.8°(0.08), 48.0°(0.25), 56.0°(0.16), 63.4°(0.27), 70.2°(0.31), 83.2°(0.09), 89.6°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-39902 | 4.64 4.64 4.64
60 60 60
Li 0.500 0.500 0.500
Li 0.000 0.000 0.000
Ca 0.250 0.250 0.250
Ge 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: MnPbO3.
The XRD pattern shows main peaks at: 8.8°(0.49), 17.6°(0.1), 24.8°(0.36), 26.5°(1.0), 28.6°(0.71), 31.3°(0.49), 31.7°(0.35), 33.0°(0.28), 34.3°(0.21), 35.6°(0.2), 36.6°(0.43), 41.8°(0.21), 42.9°(0.12), 48.5°(0.31), 49.2°(0.35), 53.7°(0.14), 54.6°(0.11), 55.3°(0.1), 59.1°(0.2), 65.2°(0.1... | JVASP-112900 | 5.64 4.94 10.16
82 90 90
Mn 0.875 0.250 0.000
Mn 0.125 0.750 0.000
Mn 0.375 0.250 0.000
Mn 0.625 0.750 0.000
Pb 0.225 0.532 0.366
Pb 0.225 0.968 0.634
Pb 0.775 0.468 0.634
Pb 0.775 0.032 0.366
O 0.194 0.027 0.404
O 0.194 0.473 0.596
O 0.876 0.893 0.099
O 0.876 0.607 0.901
O 0.124 0.107 0.901
O 0.375 0.892 0.099
O 0.625... |
Below is a description of a material. | The chemical formula is: Yb2LiCa.
The XRD pattern shows main peaks at: 21.5°(0.68), 30.5°(1.0), 37.6°(0.22), 43.7°(0.19), 49.2°(0.33), 54.3°(0.42), 63.6°(0.13), 67.9°(0.16), 72.2°(0.16), 76.3°(0.09), 84.4°(0.07), 88.3°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-157034 | 5.85 5.85 5.85
60 60 60
Yb 0.000 0.000 0.000
Yb 0.500 0.500 0.500
Li 0.750 0.750 0.750
Ca 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: MnBeCd.
The XRD pattern shows main peaks at: 16.8°(0.41), 33.1°(0.74), 34.0°(0.27), 41.2°(1.0), 45.8°(0.4), 49.1°(0.11), 51.9°(0.08), 58.2°(0.23), 66.8°(0.12), 70.9°(0.15), 71.7°(0.13), 76.6°(0.12), 77.1°(0.1), 81.6°(0.24), 89.4°(0.08).
Generate atomic structure description with lattice lengths... | JVASP-67134 | 5.64 5.64 5.64
151 151 41
Mn 0.640 0.640 -0.000
Be 0.020 0.020 -0.000
Cd 0.340 0.340 0.000 |
Below is a description of a material. | The chemical formula is: RbSrCl.
The XRD pattern shows main peaks at: 17.8°(0.23), 20.9°(1.0), 26.8°(0.12), 27.6°(0.33), 29.7°(0.37), 34.3°(0.23), 34.9°(0.18), 36.0°(0.06), 40.5°(0.15), 42.0°(0.14), 42.6°(0.14), 46.5°(0.08), 47.4°(0.1), 47.9°(0.21), 50.6°(0.06), 51.0°(0.07), 51.5°(0.12), 55.7°(0.11), 61.4°(0.09), 70.1°... | JVASP-138655 | 4.25 4.25 9.97
90 90 90
Rb 0.000 0.000 0.555
Sr 0.000 0.000 -0.014
Cl 0.000 0.000 0.254 |
Below is a description of a material. | The chemical formula is: LiHS.
The XRD pattern shows main peaks at: 16.0°(1.0), 16.7°(0.23), 22.6°(0.41), 23.2°(0.44), 28.3°(0.25), 32.2°(0.15), 36.2°(0.21), 37.6°(0.13), 40.1°(0.17), 41.1°(0.11), 47.4°(0.06), 50.4°(0.11), 52.1°(0.07), 55.1°(0.06), 63.6°(0.05), 64.8°(0.05).
Generate atomic structure description with la... | JVASP-116140 | 5.55 5.55 5.29
90 90 90
Li 0.000 0.000 0.323
H 0.000 0.000 -0.027
S 0.000 0.000 0.723 |
Below is a description of a material. | The chemical formula is: Ga5Pd.
The XRD pattern shows main peaks at: 17.6°(0.15), 19.2°(0.18), 27.3°(0.17), 31.9°(0.83), 39.0°(0.22), 40.8°(1.0), 43.9°(0.94), 45.4°(0.47), 47.6°(0.05), 53.8°(0.12), 57.8°(0.06), 63.8°(0.15), 68.5°(0.33), 71.9°(0.28), 73.1°(0.16), 74.1°(0.07), 75.2°(0.11), 79.7°(0.09), 83.9°(0.09), 85.0°... | JVASP-152409 | 6.84 6.84 6.84
123 123 84
Ga 0.000 0.000 0.000
Ga 0.500 0.500 0.000
Ga 0.215 0.006 0.500
Ga 0.506 0.715 0.500
Ga 0.715 0.215 0.209
Ga 0.006 0.506 0.791
Ga 0.994 0.494 0.209
Ga 0.285 0.785 0.791
Ga 0.494 0.285 0.500
Ga 0.785 0.994 0.500
Pd 0.750 0.750 0.000
Pd 0.250 0.250 0.000 |
Below is a description of a material. | The chemical formula is: ZnSeO3.
The XRD pattern shows main peaks at: 30.1°(0.3), 32.7°(1.0), 35.1°(0.2), 46.9°(0.25), 55.1°(0.27), 56.8°(0.13), 60.0°(0.09), 61.5°(0.22), 68.6°(0.12), 78.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-21242 | 5.11 5.94 7.73
90 90 90
Zn 0.500 0.000 0.500
Zn 0.000 0.500 0.500
Zn 0.000 0.500 0.000
Zn 0.500 0.000 0.000
Se 0.016 0.978 0.750
Se 0.516 0.522 0.250
Se 0.484 0.478 0.750
Se 0.984 0.022 0.250
O 0.820 0.424 0.750
O 0.320 0.076 0.250
O 0.864 0.186 0.077
O 0.364 0.314 0.923
O 0.636 0.686 0.423
O 0.364 0.314 0.577
O 0.136 ... |
Below is a description of a material. | The chemical formula is: AsAuO4.
The XRD pattern shows main peaks at: 19.5°(0.19), 22.0°(0.54), 22.9°(1.0), 29.0°(0.08), 29.8°(0.22), 32.5°(0.21), 37.6°(0.29), 38.3°(0.14), 39.9°(0.46), 44.1°(0.12), 45.3°(0.11), 48.6°(0.07), 52.4°(0.14), 59.4°(0.09), 60.1°(0.08), 60.9°(0.06), 62.8°(0.08), 63.2°(0.16), 69.8°(0.08).
Gene... | JVASP-171037 | 4.95 4.95 8.04
86 86 67
As 0.936 0.064 0.250
As 0.064 0.936 0.750
Au 0.000 0.500 0.500
Au 0.500 -0.000 -0.000
O 0.734 0.221 0.075
O 0.779 0.266 0.425
O 0.266 0.779 0.925
O 0.221 0.734 0.575
O 0.283 0.072 0.222
O 0.928 0.717 0.278
O 0.717 0.928 0.778
O 0.072 0.283 0.722 |
Below is a description of a material. | The chemical formula is: Ga2FeNi.
The XRD pattern shows main peaks at: 44.3°(1.0), 64.4°(0.16), 81.5°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-183826 | 4.09 4.09 4.09
60 60 60
Ga 0.750 0.750 0.750
Ga 0.250 0.250 0.250
Fe 0.500 0.500 0.500
Ni -0.000 0.000 -0.000 |
Below is a description of a material. | The chemical formula is: LiBiB2O5.
The XRD pattern shows main peaks at: 16.8°(0.5), 19.8°(0.7), 21.5°(0.24), 23.5°(1.0), 24.0°(0.34), 26.4°(0.57), 28.5°(0.24), 29.6°(0.81), 30.6°(0.32), 35.0°(0.52), 36.3°(0.22), 38.9°(0.24), 39.9°(0.51), 41.1°(0.22), 41.9°(0.21), 44.7°(0.2), 45.5°(0.31), 46.6°(0.32), 48.1°(0.24), 55.2°... | JVASP-50294 | 5.29 4.39 7.45
90 94 90
Li 0.161 0.319 0.110
Li 0.839 0.819 0.890
Bi 0.115 0.344 0.709
Bi 0.885 0.844 0.291
B 0.385 0.793 0.937
B 0.437 0.343 0.408
B 0.563 0.843 0.592
B 0.615 0.293 0.063
O 0.594 0.230 0.265
O 0.601 0.628 0.037
O 0.513 0.178 0.576
O 0.487 0.678 0.424
O 0.148 0.668 0.973
O 0.406 0.730 0.735
O 0.156 0.30... |
Below is a description of a material. | The chemical formula is: XeBr3.
The XRD pattern shows main peaks at: 17.5°(0.11), 25.4°(0.68), 26.3°(0.19), 26.9°(0.25), 29.1°(1.0), 31.6°(0.46), 35.3°(0.09), 36.9°(0.15), 43.0°(0.13), 44.0°(0.11), 45.4°(0.16), 47.1°(0.24), 48.8°(0.12), 49.6°(0.07), 50.5°(0.15), 52.1°(0.1), 53.7°(0.07), 60.3°(0.1), 68.9°(0.08), 72.8°(0... | JVASP-125263 | 4.10 4.10 10.21
87 87 117
Xe 0.250 0.250 0.125
Br 0.250 0.250 0.625
Br 0.688 0.688 0.438
Br 0.812 0.812 0.812 |
Below is a description of a material. | The chemical formula is: MgInAg2.
The XRD pattern shows main peaks at: 22.9°(0.15), 26.5°(0.06), 37.8°(1.0), 44.6°(0.08), 54.5°(0.17), 68.2°(0.34), 80.7°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-39159 | 4.76 4.76 4.76
60 60 60
Mg 0.750 0.750 0.750
In 0.250 0.250 0.250
Ag 0.500 0.500 0.500
Ag 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: K2InGaBr6.
The XRD pattern shows main peaks at: 15.9°(0.72), 27.7°(0.5), 32.1°(1.0), 36.0°(0.35), 46.1°(0.7), 57.3°(0.24), 67.2°(0.11), 76.4°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-101494 | 7.88 7.88 7.88
60 60 60
K 0.750 0.750 0.750
K 0.250 0.250 0.250
In 0.500 0.500 0.500
Ga 0.000 0.000 0.000
Br 0.743 0.257 0.257
Br 0.257 0.257 0.743
Br 0.257 0.743 0.743
Br 0.257 0.743 0.257
Br 0.743 0.257 0.743
Br 0.743 0.743 0.257 |
Below is a description of a material. | The chemical formula is: SmYRh2.
The XRD pattern shows main peaks at: 36.8°(1.0), 53.0°(0.17), 66.3°(0.32), 78.3°(0.1), 89.7°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-169755 | 4.89 4.89 4.89
60 60 60
Sm 0.250 0.250 0.250
Y 0.750 0.750 0.750
Rh -0.000 0.000 0.000
Rh 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: GeC2.
The XRD pattern shows main peaks at: 16.7°(1.0), 30.1°(0.95), 33.7°(0.73), 34.6°(0.6), 38.5°(0.63), 45.8°(0.59), 46.4°(0.35), 49.0°(0.29), 49.7°(0.57), 58.6°(0.35), 60.8°(0.09), 62.7°(0.1), 63.5°(0.13), 71.8°(0.18), 73.1°(0.12), 75.2°(0.12), 76.0°(0.16), 78.8°(0.1), 83.1°(0.19), 89.0°(0.1... | JVASP-115749 | 5.32 2.96 2.60
90 90 90
Ge 0.467 0.000 0.000
C -0.033 0.000 0.750
C -0.033 0.000 0.250 |
Below is a description of a material. | The chemical formula is: Ga3PO7.
The XRD pattern shows main peaks at: 18.3°(0.26), 29.0°(1.0), 36.9°(0.2), 39.1°(0.14), 39.7°(0.06), 43.7°(0.23), 45.5°(0.13), 57.0°(0.26), 59.9°(0.13), 60.7°(0.07), 64.9°(0.17), 70.9°(0.08), 74.0°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-9381 | 5.14 5.14 5.14
101 101 101
Ga 0.583 0.974 0.583
Ga 0.583 0.583 0.974
Ga 0.974 0.583 0.583
P 0.124 0.124 0.124
O 0.289 0.970 0.289
O 0.735 0.735 0.356
O 0.735 0.356 0.735
O 0.289 0.289 0.970
O 0.970 0.289 0.289
O 0.890 0.890 0.890
O 0.356 0.735 0.735 |
Below is a description of a material. | The chemical formula is: Na3ScBr6.
The XRD pattern shows main peaks at: 16.4°(0.46), 28.6°(1.0), 33.1°(0.8), 47.6°(0.55), 56.4°(0.38), 59.2°(0.2), 69.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-110368 | 7.65 7.65 7.65
60 60 60
Na 0.750 0.750 0.750
Na 0.250 0.250 0.250
Na 0.500 0.500 0.500
Sc 0.000 0.000 0.000
Br 0.758 0.242 0.242
Br 0.242 0.242 0.758
Br 0.242 0.758 0.758
Br 0.242 0.758 0.242
Br 0.758 0.242 0.758
Br 0.758 0.758 0.242 |
Below is a description of a material. | The chemical formula is: CoSO4.
The XRD pattern shows main peaks at: 20.3°(0.36), 22.6°(0.26), 24.7°(0.54), 26.6°(0.32), 34.2°(0.33), 34.7°(1.0), 38.4°(0.39), 44.6°(0.24), 46.1°(0.11), 48.0°(0.06), 50.6°(0.23), 54.7°(0.15), 57.4°(0.12), 61.5°(0.13), 62.5°(0.06), 64.0°(0.1), 66.1°(0.29), 68.8°(0.06), 71.2°(0.11), 72.0°(... | JVASP-11807 | 4.73 4.73 6.42
90 90 112
Co 0.000 0.000 0.500
Co 0.000 0.000 0.000
S 0.648 0.352 0.250
S 0.352 0.648 0.750
O 0.231 0.303 0.750
O 0.769 0.697 0.250
O 0.303 0.231 0.250
O 0.697 0.769 0.750
O 0.250 0.750 0.942
O 0.750 0.250 0.442
O 0.750 0.250 0.058
O 0.250 0.750 0.558 |
Below is a description of a material. | The chemical formula is: Nb2OsW.
The XRD pattern shows main peaks at: 27.7°(0.13), 39.5°(1.0), 57.2°(0.15), 71.7°(0.33), 85.1°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-192170 | 3.22 3.22 6.46
90 90 90
Nb -0.000 0.000 0.748
Nb 0.000 -0.000 0.252
Os 0.500 0.500 0.000
W 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: CeInAu2.
The XRD pattern shows main peaks at: 25.1°(0.05), 35.7°(1.0), 51.4°(0.18), 64.2°(0.38), 75.7°(0.12), 86.6°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-63842 | 5.03 5.03 5.03
60 60 60
Ce 0.000 0.000 0.000
In 0.500 0.500 0.500
Au 0.750 0.750 0.750
Au 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ac3Ce.
The XRD pattern shows main peaks at: 28.4°(1.0), 32.9°(0.49), 47.3°(0.39), 56.1°(0.48), 58.8°(0.14), 69.1°(0.07), 76.3°(0.19), 78.7°(0.18), 88.0°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-100705 | 5.44 5.44 5.44
90 90 90
Ac 0.000 0.500 0.500
Ac 0.500 0.000 0.500
Ac 0.500 0.500 0.000
Ce 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Na3AlF6.
The XRD pattern shows main peaks at: 19.4°(0.27), 20.0°(0.19), 22.8°(0.41), 31.8°(0.22), 32.5°(0.83), 33.1°(0.14), 36.9°(0.25), 37.8°(0.21), 38.7°(0.41), 39.5°(0.25), 41.9°(0.25), 43.0°(0.22), 46.6°(1.0), 51.5°(0.12), 52.4°(0.14), 52.9°(0.32), 57.0°(0.21), 57.6°(0.25), 58.7°(0.38), 67.... | JVASP-20880 | 5.41 5.64 9.45
90 124 90
Na 0.730 0.557 0.747
Na 0.270 0.057 0.753
Na 0.270 0.443 0.253
Na 0.730 0.943 0.247
Na 0.500 0.500 0.000
Na 0.500 0.000 0.500
Al 0.000 0.500 0.500
Al 0.000 0.000 0.000
F 0.890 0.548 0.279
F 0.110 0.048 0.221
F 0.325 0.174 0.049
F 0.675 0.674 0.451
F 0.675 0.826 0.951
F 0.230 0.729 0.067
F 0.770... |
Below is a description of a material. | The chemical formula is: TlHC.
The XRD pattern shows main peaks at: 25.4°(1.0), 29.0°(0.29), 38.9°(0.67), 44.8°(0.25), 52.2°(0.14), 54.2°(0.3), 60.8°(0.19), 66.3°(0.14), 71.1°(0.11), 77.9°(0.1), 78.6°(0.18), 83.5°(0.07), 89.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and at... | JVASP-114692 | 4.05 4.05 3.08
90 90 119
Tl 0.667 0.333 0.000
H 0.333 0.667 0.000
C 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: TiPt8.
The XRD pattern shows main peaks at: 39.4°(1.0), 45.7°(0.33), 46.0°(0.15), 66.9°(0.21), 80.2°(0.25), 80.7°(0.12), 84.8°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18782 | 3.94 6.27 6.27
84 71 71
Ti 0.000 0.000 0.000
Pt 0.662 0.677 0.000
Pt 0.338 0.323 -0.000
Pt 0.662 0.000 0.677
Pt 0.329 0.671 0.671
Pt 0.000 0.329 0.671
Pt -0.000 0.671 0.329
Pt 0.671 0.329 0.329
Pt 0.338 -0.000 0.323 |
Below is a description of a material. | The chemical formula is: Tl2CuS2O6.
The XRD pattern shows main peaks at: 13.5°(0.25), 19.8°(0.18), 20.2°(0.2), 21.3°(0.54), 28.9°(0.61), 30.0°(1.0), 32.3°(0.83), 34.4°(0.33), 37.1°(0.28), 37.4°(0.27), 38.0°(0.15), 40.2°(0.19), 43.5°(0.12), 45.5°(0.3), 50.3°(0.23), 55.0°(0.19), 56.8°(0.16), 58.8°(0.14), 60.3°(0.14), 67.... | JVASP-150988 | 5.55 5.55 7.29
67 67 56
Tl 0.302 0.802 0.114
Tl 0.698 0.198 0.886
Cu 0.500 0.000 0.500
S 0.121 0.621 0.608
S 0.879 0.379 0.392
O 0.217 0.717 0.725
O 0.783 0.283 0.275
O 0.776 0.749 0.693
O 0.224 0.251 0.307
O 0.751 0.724 0.307
O 0.249 0.276 0.693 |
Below is a description of a material. | The chemical formula is: Cr2FeO4.
The XRD pattern shows main peaks at: 19.0°(0.06), 31.2°(0.28), 36.8°(1.0), 38.5°(0.06), 44.8°(0.19), 55.6°(0.11), 59.3°(0.32), 65.2°(0.44), 77.3°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-152912 | 5.72 5.72 5.72
60 60 60
Cr 0.500 0.500 0.500
Cr 0.500 -0.000 0.000
Cr -0.000 0.000 0.500
Cr 0.500 0.000 0.500
Fe 0.125 0.625 0.125
Fe 0.875 0.375 0.875
O 0.256 0.233 0.256
O 0.256 0.756 0.733
O 0.733 0.756 0.256
O 0.256 0.756 0.256
O 0.744 0.244 0.267
O 0.744 0.767 0.744
O 0.267 0.244 0.744
O 0.744 0.244 0.744 |
Below is a description of a material. | The chemical formula is: Ba2InS.
The XRD pattern shows main peaks at: 18.8°(0.09), 21.7°(0.08), 30.9°(1.0), 36.4°(0.05), 44.3°(0.18), 55.0°(0.38), 64.4°(0.12), 73.2°(0.15), 89.7°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-179575 | 5.79 5.79 5.79
60 60 60
Ba 0.250 0.250 0.250
Ba 0.750 0.750 0.750
In -0.000 0.000 0.000
S 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: TaS2.
The XRD pattern shows main peaks at: 14.5°(1.0), 29.3°(0.08), 30.9°(0.38), 34.3°(0.9), 43.1°(0.64), 54.9°(0.2), 57.1°(0.18), 63.5°(0.07), 66.4°(0.13), 72.3°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-594 | 3.34 3.34 12.18
90 90 120
Ta 0.000 0.000 0.750
Ta 0.000 0.000 0.250
S 0.333 0.667 0.879
S 0.667 0.333 0.379
S 0.667 0.333 0.121
S 0.333 0.667 0.621 |
Below is a description of a material. | The chemical formula is: BiTeI.
The XRD pattern shows main peaks at: 8.6°(0.37), 26.1°(0.51), 26.8°(1.0), 28.2°(0.11), 35.0°(0.06), 37.7°(0.76), 38.2°(0.42), 44.6°(0.12), 46.9°(0.37), 52.8°(0.08), 55.1°(0.14), 62.0°(0.18), 62.3°(0.2), 68.7°(0.25), 73.5°(0.06), 87.6°(0.07).
Generate atomic structure description with lat... | JVASP-136012 | 3.33 3.33 10.25
90 90 90
Bi 0.000 0.000 0.310
Te 0.000 0.000 0.014
I 0.000 0.000 0.635 |
Below is a description of a material. | The chemical formula is: Cu2Se.
The XRD pattern shows main peaks at: 26.3°(1.0), 29.3°(0.17), 30.5°(0.38), 32.1°(0.21), 33.7°(0.22), 39.0°(0.71), 41.9°(0.19), 44.5°(0.45), 46.5°(0.21), 47.2°(0.1), 47.9°(0.93), 49.1°(0.71), 50.2°(0.19), 51.4°(0.21), 58.6°(0.15), 69.5°(0.15), 71.3°(0.16), 79.9°(0.13), 82.7°(0.12), 83.6°(... | JVASP-35223 | 4.31 4.31 10.96
90 90 90
Cu 0.108 0.568 0.332
Cu 0.392 0.068 0.418
Cu 0.932 0.608 0.082
Cu 0.892 0.432 0.832
Cu 0.432 0.892 0.168
Cu 0.608 0.932 0.918
Cu 0.068 0.392 0.582
Cu 0.568 0.108 0.668
Se 0.400 0.600 0.750
Se 0.100 0.100 0.000
Se 0.900 0.900 0.500
Se 0.600 0.400 0.250 |
Below is a description of a material. | The chemical formula is: HfV2.
The XRD pattern shows main peaks at: 21.1°(0.31), 34.8°(0.8), 41.1°(1.0), 43.0°(0.09), 54.9°(0.06), 62.4°(0.29), 66.7°(0.31), 73.5°(0.21), 84.0°(0.14), 87.9°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-94281 | 5.15 5.15 5.15
60 60 60
Hf 0.375 0.875 0.375
Hf 0.625 0.125 0.625
V -0.000 0.500 0.500
V 0.000 0.000 0.000
V 0.500 0.500 0.000
V -0.000 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Ba4NaSb3O12.
The XRD pattern shows main peaks at: 15.0°(0.08), 30.2°(1.0), 37.2°(0.06), 43.2°(0.32), 53.6°(0.4), 62.8°(0.18), 71.2°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-176837 | 7.25 7.25 7.25
109 109 109
Ba -0.000 0.000 0.500
Ba -0.000 0.500 0.000
Ba 0.500 0.000 0.000
Ba 0.500 0.500 0.500
Na -0.000 0.000 0.000
Sb 0.500 0.000 0.500
Sb -0.000 0.500 0.500
Sb 0.500 0.500 0.000
O -0.000 0.729 0.729
O 0.271 0.271 -0.000
O 0.729 0.729 0.000
O 0.729 0.000 0.729
O 0.271 -0.000 0.271
O 0.000 0.271 0.27... |
Below is a description of a material. | The chemical formula is: LiI.
The XRD pattern shows main peaks at: 25.9°(1.0), 30.0°(0.59), 42.9°(0.46), 50.8°(0.46), 53.2°(0.16), 62.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-8563 | 4.22 4.22 4.22
60 60 60
Li 0.000 0.000 0.000
I 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Mn2BeOs.
The XRD pattern shows main peaks at: 24.9°(0.41), 27.8°(0.74), 35.4°(0.33), 43.7°(1.0), 45.7°(0.19), 50.9°(0.39), 57.5°(0.16), 59.0°(0.19), 63.6°(0.12), 70.8°(0.14), 74.9°(0.25), 80.3°(0.07), 85.6°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-71982 | 4.39 4.39 4.39
131 131 70
Mn 0.000 0.000 0.000
Mn 0.250 0.750 0.500
Be 0.750 0.250 0.500
Os 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: LaNiSb.
The XRD pattern shows main peaks at: 25.5°(0.08), 31.6°(1.0), 40.8°(0.49), 43.0°(0.14), 52.5°(0.22), 60.7°(0.3), 68.5°(0.22), 74.2°(0.08), 88.3°(0.06), 89.8°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-148829 | 4.43 4.43 8.42
90 90 120
La 0.000 0.000 0.000
La 0.000 0.000 0.500
Ni 0.667 0.333 0.250
Ni 0.333 0.667 0.750
Sb 0.667 0.333 0.750
Sb 0.333 0.667 0.250 |
Below is a description of a material. | The chemical formula is: MgGeRuRh.
The XRD pattern shows main peaks at: 25.3°(0.06), 29.3°(0.15), 42.0°(1.0), 60.9°(0.16), 76.7°(0.33).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-192559 | 4.30 4.30 4.30
60 60 59
Ru 0.500 0.500 0.500
Ge 0.250 0.250 0.250
Rh -0.000 -0.000 -0.000
Mg 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: BaBeCo2.
The XRD pattern shows main peaks at: 20.6°(0.61), 32.4°(0.37), 38.7°(1.0), 41.9°(0.42), 47.1°(0.14), 50.6°(0.12), 53.9°(0.19), 55.2°(0.09), 60.7°(0.14), 67.7°(0.19), 71.6°(0.08), 74.3°(0.28), 82.9°(0.11), 85.5°(0.05), 87.2°(0.09).
Generate atomic structure description with lattice leng... | JVASP-68938 | 4.31 4.31 3.61
90 90 90
Ba 0.000 0.000 0.500
Be 0.500 0.500 0.500
Co 0.000 0.500 0.000
Co 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: TiSi2Os2.
The XRD pattern shows main peaks at: 19.2°(0.75), 30.8°(0.32), 36.5°(1.0), 39.0°(0.15), 44.1°(0.39), 48.5°(0.28), 50.5°(0.32), 60.3°(0.18), 64.1°(0.12), 67.6°(0.1), 69.0°(0.16), 72.8°(0.06), 76.1°(0.23), 77.6°(0.09), 85.8°(0.16).
Generate atomic structure description with lattice leng... | JVASP-183459 | 5.46 5.46 5.46
135 135 64
Ti -0.000 -0.000 0.000
Si 0.377 0.377 -0.000
Si 0.623 0.623 -0.000
Os 0.250 0.750 0.500
Os 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: MgCo6Ge6.
The XRD pattern shows main peaks at: 20.2°(0.15), 23.1°(0.06), 35.3°(0.45), 40.7°(0.15), 41.0°(0.38), 42.6°(0.63), 47.2°(0.19), 47.6°(1.0), 50.5°(0.08), 51.8°(0.27), 63.4°(0.08), 68.4°(0.14), 74.7°(0.27), 75.5°(0.17).
Generate atomic structure description with lattice lengths, angles,... | JVASP-21784 | 5.08 5.08 7.71
90 90 120
Mg 0.000 0.000 0.000
Co 0.500 -0.000 0.750
Co -0.000 0.500 0.750
Co 0.500 0.500 0.750
Co -0.000 0.500 0.250
Co 0.500 -0.000 0.250
Co 0.500 0.500 0.250
Ge 0.667 0.333 0.500
Ge 0.333 0.667 0.500
Ge 0.667 0.333 0.000
Ge 0.000 0.000 0.337
Ge 0.000 0.000 0.663
Ge 0.333 0.667 0.000 |
Below is a description of a material. | The chemical formula is: SnO2.
The XRD pattern shows main peaks at: 17.0°(0.74), 19.7°(0.88), 29.2°(0.6), 30.5°(0.25), 31.4°(1.0), 34.5°(0.09), 36.0°(0.22), 39.0°(0.62), 39.3°(0.52), 40.0°(0.25), 42.9°(0.3), 45.8°(0.08), 47.3°(0.4), 53.2°(0.11), 54.9°(0.11), 57.4°(0.16), 60.9°(0.4), 61.9°(0.19), 66.9°(0.23), 89.5°(0.14... | JVASP-9923 | 3.21 5.24 10.40
90 90 107
Sn 0.863 0.726 0.082
Sn 0.137 0.274 0.918
Sn 0.863 0.726 0.418
Sn 0.137 0.274 0.582
O 0.233 0.465 0.397
O 0.767 0.535 0.603
O 0.767 0.535 0.897
O 0.233 0.465 0.103
O 0.954 0.907 0.250
O 0.046 0.093 0.750
O 0.500 0.000 0.000
O 0.500 0.000 0.500 |
Below is a description of a material. | The chemical formula is: NaYS2.
The XRD pattern shows main peaks at: 13.4°(0.48), 26.3°(0.2), 27.5°(0.09), 31.7°(1.0), 34.5°(0.06), 41.3°(0.11), 45.1°(0.34), 45.7°(0.35), 55.7°(0.06), 56.7°(0.17), 66.2°(0.1), 74.8°(0.14), 75.6°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-1690 | 6.99 6.99 6.99
33 33 33
Na 0.500 0.500 0.500
Y 0.000 0.000 0.000
S 0.257 0.257 0.257
S 0.743 0.743 0.743 |
Below is a description of a material. | The chemical formula is: SrXe.
The XRD pattern shows main peaks at: 10.8°(0.06), 21.6°(0.39), 24.2°(0.24), 26.6°(1.0), 32.7°(0.22), 41.1°(0.3), 42.6°(0.19), 44.0°(0.06), 48.3°(0.25), 50.9°(0.23), 60.7°(0.09), 61.8°(0.09), 62.9°(0.12), 68.5°(0.14), 76.9°(0.09).
Generate atomic structure description with lattice lengths,... | JVASP-128612 | 4.24 4.24 8.23
90 90 120
Sr 0.333 0.667 0.250
Xe 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: SmAgHg2.
The XRD pattern shows main peaks at: 24.9°(0.05), 35.5°(1.0), 51.1°(0.18), 63.8°(0.36), 75.2°(0.11), 86.0°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40320 | 5.06 5.06 5.06
60 60 60
Sm 0.750 0.750 0.750
Ag 0.250 0.250 0.250
Hg 0.000 0.000 0.000
Hg 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: BeH2.
The XRD pattern shows main peaks at: 23.2°(0.21), 23.7°(1.0), 30.6°(0.77), 31.6°(0.43), 44.1°(0.45), 46.7°(0.26), 47.4°(0.11), 53.7°(0.1), 55.5°(0.05), 58.4°(0.08), 59.0°(0.06), 70.3°(0.06), 76.0°(0.06), 81.2°(0.07), 85.8°(0.07).
Generate atomic structure description with lattice lengths,... | JVASP-45977 | 6.28 6.28 6.28
87 141 104
Be 0.750 0.750 0.000
Be 0.250 0.250 0.000
Be 0.125 0.168 0.293
Be 0.375 0.668 0.043
Be 0.625 0.332 0.957
Be 0.875 0.832 0.707
H 0.073 0.936 0.313
H 0.623 0.760 0.687
H 0.220 0.810 0.030
H 0.280 0.310 0.590
H 0.780 0.190 0.970
H 0.927 0.064 0.687
H 0.377 0.240 0.313
H 0.123 0.436 0.863
H 0.877 ... |
Below is a description of a material. | The chemical formula is: Rb4CO4.
The XRD pattern shows main peaks at: 14.9°(0.21), 16.7°(1.0), 23.2°(0.37), 30.3°(0.36), 32.3°(0.28), 33.7°(0.84), 34.5°(0.3), 35.0°(0.93), 35.8°(0.3), 37.0°(0.21), 41.8°(0.51), 43.1°(0.26), 48.9°(0.14), 56.2°(0.33), 57.2°(0.15), 57.9°(0.12), 63.0°(0.13), 63.8°(0.12), 70.5°(0.19), 72.7°(... | JVASP-51902 | 5.92 5.92 5.96
90 90 116
Rb -0.067 0.067 0.266
Rb 0.435 0.064 0.000
Rb -0.064 0.565 0.000
Rb -0.067 0.067 0.734
C 0.641 0.359 0.500
O 0.563 0.437 0.300
O 0.542 0.088 0.500
O 0.912 0.458 0.500
O 0.563 0.437 0.700 |
Below is a description of a material. | The chemical formula is: UCr3.
The XRD pattern shows main peaks at: 25.4°(0.51), 29.4°(0.27), 42.1°(1.0), 49.8°(0.27), 52.2°(0.07), 61.0°(0.17), 67.2°(0.11), 69.2°(0.1), 76.9°(0.34), 82.5°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37616 | 4.30 4.30 4.30
119 119 90
U 0.000 0.000 0.000
Cr 0.750 0.250 0.500
Cr 0.250 0.750 0.500
Cr 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: BeOs.
The XRD pattern shows main peaks at: 15.6°(0.8), 31.5°(0.06), 35.7°(1.0), 45.4°(0.73), 45.7°(0.42), 48.0°(0.16), 48.6°(0.19), 66.7°(0.13), 68.5°(0.21), 74.9°(0.08), 78.0°(0.21), 83.7°(0.08), 84.4°(0.24), 86.3°(0.12).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-194258 | 2.81 2.81 5.68
90 90 90
Be 0.000 0.000 0.966
Be 0.500 0.500 0.784
Os 0.000 0.000 0.530
Os 0.500 0.500 0.220 |
Below is a description of a material. | The chemical formula is: LaInRh.
The XRD pattern shows main peaks at: 31.8°(1.0), 34.6°(0.99), 35.8°(0.53), 40.8°(0.28), 42.1°(0.29), 43.7°(0.29), 49.5°(0.11), 54.5°(0.18), 57.7°(0.27), 61.3°(0.18), 65.2°(0.28), 72.8°(0.09), 74.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-150487 | 7.67 7.67 4.14
90 90 120
La 0.588 1.000 0.500
La 1.000 0.588 0.500
La 0.412 0.412 0.500
In 0.247 0.000 0.000
In 0.000 0.247 0.000
In 0.753 0.753 0.000
Rh 1.000 1.000 0.500
Rh 0.333 0.667 0.000
Rh 0.667 0.333 0.000 |
Below is a description of a material. | The chemical formula is: TiNiP.
The XRD pattern shows main peaks at: 19.4°(0.15), 31.8°(0.16), 39.1°(1.0), 41.1°(0.67), 41.8°(0.25), 46.8°(0.77), 47.2°(0.12), 49.3°(0.19), 51.1°(0.39), 52.4°(0.14), 53.7°(0.07), 68.0°(0.09), 71.8°(0.17), 73.1°(0.1), 73.9°(0.07), 76.2°(0.09), 77.2°(0.21), 85.7°(0.14), 88.1°(0.1), 89.4°(0... | JVASP-152399 | 3.58 6.07 6.94
90 90 90
Ti 0.250 0.026 0.825
Ti 0.750 0.474 0.325
Ti 0.750 0.974 0.175
Ti 0.250 0.526 0.675
Ni 0.250 0.147 0.436
Ni 0.750 0.353 0.936
Ni 0.750 0.853 0.564
Ni 0.250 0.647 0.064
P 0.250 0.768 0.377
P 0.750 0.732 0.877
P 0.750 0.232 0.623
P 0.250 0.268 0.123 |
Below is a description of a material. | The chemical formula is: Sm5Sb3.
The XRD pattern shows main peaks at: 27.9°(0.16), 29.7°(0.32), 30.2°(0.17), 32.9°(1.0), 33.8°(0.56), 34.2°(0.86), 48.8°(0.23), 52.7°(0.26), 54.3°(0.14), 57.8°(0.09), 65.5°(0.14), 68.6°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37586 | 9.19 9.19 6.39
90 90 119
Sm 0.249 1.000 0.250
Sm 0.751 0.000 0.750
Sm 1.000 0.249 0.250
Sm 0.751 0.751 0.250
Sm 0.249 0.249 0.750
Sm 0.000 0.751 0.750
Sm 0.333 0.667 -0.000
Sm 0.667 0.333 0.500
Sm 0.667 0.333 0.000
Sm 0.333 0.667 0.500
Sb 0.614 0.000 0.250
Sb 0.386 -0.000 0.750
Sb 0.000 0.614 0.250
Sb 0.386 0.386 0.250... |
Below is a description of a material. | The chemical formula is: CdCu2TeSe4.
The XRD pattern shows main peaks at: 25.2°(0.39), 26.0°(1.0), 27.8°(0.59), 33.2°(0.16), 35.4°(0.12), 37.0°(0.07), 41.7°(0.46), 43.3°(0.27), 45.0°(0.42), 48.8°(0.07), 50.0°(0.11), 50.8°(0.27), 52.2°(0.18), 62.0°(0.06), 64.0°(0.11), 69.3°(0.05), 73.5°(0.06), 78.4°(0.08), 80.7°(0.06).
... | JVASP-155365 | 5.84 5.84 6.92
69 69 91
Cd 0.022 0.022 -0.004
Cu 0.239 0.725 0.503
Cu 0.725 0.239 0.503
Te 0.530 0.530 0.022
Se 0.589 0.073 0.282
Se 0.073 0.589 0.282
Se 0.403 0.403 0.724
Se 0.918 0.918 0.687 |
Below is a description of a material. | The chemical formula is: AlPO4.
The XRD pattern shows main peaks at: 18.8°(0.2), 21.8°(1.0), 27.9°(0.06), 33.9°(0.17), 34.7°(0.13), 39.9°(0.16), 44.4°(0.08), 45.9°(0.33), 52.5°(0.12), 56.3°(0.09), 66.1°(0.08), 68.6°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-34266 | 4.52 4.52 5.70
113 113 90
Al 0.000 0.000 0.000
P 0.250 0.750 0.500
O -0.007 0.168 0.336
O 0.343 0.168 0.336
O 0.832 0.007 0.664
O 0.832 0.657 0.664 |
Below is a description of a material. | The chemical formula is: MgZrIr4.
The XRD pattern shows main peaks at: 20.8°(0.78), 34.3°(0.05), 40.4°(1.0), 42.3°(0.82), 49.3°(0.27), 54.0°(0.19), 65.6°(0.32), 72.2°(0.33), 76.1°(0.14), 86.2°(0.12), 87.4°(0.3).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-183198 | 5.23 5.23 5.23
60 60 60
Mg -0.000 -0.000 0.000
Zr 0.750 0.750 0.750
Ir 0.375 0.375 0.876
Ir 0.375 0.876 0.375
Ir 0.876 0.375 0.375
Ir 0.375 0.375 0.375 |
Below is a description of a material. | The chemical formula is: BaCa2Pt2.
The XRD pattern shows main peaks at: 14.0°(0.19), 20.2°(0.6), 26.9°(1.0), 28.5°(0.82), 30.4°(0.7), 38.4°(0.77), 39.4°(0.34), 40.5°(0.95), 48.5°(0.39), 55.4°(0.27), 57.0°(0.68), 58.3°(0.06), 62.6°(0.19), 70.8°(0.17), 72.0°(0.14), 81.4°(0.08), 82.2°(0.09), 83.6°(0.23).
Generate atomic s... | JVASP-158190 | 4.69 4.69 7.14
109 109 90
Ba 0.000 0.000 0.000
Ca 0.750 0.250 0.500
Ca 0.250 0.750 0.500
Pt 0.608 0.608 0.216
Pt 0.392 0.392 0.784 |
Below is a description of a material. | The chemical formula is: VOF.
The XRD pattern shows main peaks at: 15.4°(1.0), 27.7°(0.51), 34.9°(0.17), 38.9°(0.05), 42.1°(0.31), 44.6°(0.64), 46.6°(0.25), 49.4°(0.08), 53.3°(0.06), 57.9°(0.06), 59.5°(0.06), 63.0°(0.08), 64.9°(0.11), 66.5°(0.31), 77.4°(0.05), 83.6°(0.1).
Generate atomic structure description with latt... | JVASP-30262 | 3.89 2.88 5.74
89 89 90
V 0.250 0.250 0.119
V 0.750 0.750 0.881
O 0.250 0.750 0.872
O 0.750 0.250 0.128
F 0.250 0.750 0.354
F 0.750 0.250 0.646 |
Below is a description of a material. | The chemical formula is: CuWO4.
The XRD pattern shows main peaks at: 15.1°(0.24), 19.0°(0.74), 22.9°(0.47), 23.2°(0.38), 24.0°(0.36), 25.7°(0.55), 28.4°(1.0), 30.1°(0.89), 31.4°(0.69), 31.8°(0.61), 35.1°(0.44), 36.2°(0.3), 36.5°(0.46), 38.5°(0.29), 42.3°(0.25), 48.3°(0.26), 51.6°(0.19), 52.9°(0.44), 55.4°(0.23), 56.1°(... | JVASP-89267 | 4.71 4.93 5.92
87 83 87
Cu 0.496 0.752 0.658
Cu 0.504 0.248 0.342
W 0.017 0.746 0.172
W 0.983 0.254 0.828
O 0.219 0.055 0.090
O 0.781 0.945 0.910
O 0.265 0.094 0.619
O 0.735 0.906 0.381
O 0.252 0.572 0.354
O 0.748 0.428 0.646
O 0.217 0.570 0.882
O 0.783 0.430 0.118 |
Below is a description of a material. | The chemical formula is: SnW3.
The XRD pattern shows main peaks at: 38.9°(1.0), 39.9°(0.47), 54.8°(0.1), 57.7°(0.16), 69.9°(0.18), 71.8°(0.34), 83.6°(0.12), 86.0°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-127691 | 3.35 4.52 4.52
90 90 90
Sn 0.250 0.750 0.500
W 0.750 0.750 0.000
W 0.750 0.250 0.500
W 0.250 0.250 0.000 |
Below is a description of a material. | The chemical formula is: CaTiF6.
The XRD pattern shows main peaks at: 20.3°(0.05), 22.9°(1.0), 31.2°(0.23), 38.7°(0.37), 41.3°(0.06), 46.7°(0.14), 50.8°(0.33), 54.4°(0.09), 59.0°(0.08), 60.6°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-8319 | 5.77 5.77 5.77
54 54 54
Ca 0.500 0.500 0.500
Ti 0.000 0.000 0.000
F 0.357 0.090 0.777
F 0.090 0.777 0.357
F 0.223 0.643 0.910
F 0.910 0.223 0.643
F 0.643 0.910 0.223
F 0.777 0.357 0.090 |
Below is a description of a material. | The chemical formula is: CdH6C5O4.
The XRD pattern shows main peaks at: 10.3°(1.0), 20.7°(0.12), 21.3°(0.2), 24.6°(0.17), 25.9°(0.19), 26.6°(0.13), 27.5°(0.28), 30.6°(0.13), 31.9°(0.15), 34.4°(0.14), 37.2°(0.06), 38.8°(0.13), 42.1°(0.1), 43.1°(0.09), 43.7°(0.06), 46.1°(0.07), 48.4°(0.06), 49.6°(0.08).
Generate atomic s... | JVASP-112173 | 3.78 4.64 9.05
73 91 71
Cd 0.035 0.549 0.213
H 0.407 0.389 0.578
H 0.804 0.484 0.611
H 0.047 0.879 0.682
H 0.016 0.539 0.910
H 0.492 0.810 0.774
H 0.203 0.249 0.815
C 0.381 0.848 0.436
C 0.494 0.585 0.593
C 0.325 0.693 0.728
C 0.264 0.423 0.861
C 0.577 0.239 0.996
O 0.453 0.768 0.312
O 0.211 0.134 0.433
O 0.591 0.361 0... |
Below is a description of a material. | The chemical formula is: Hf3Al.
The XRD pattern shows main peaks at: 16.7°(0.07), 24.5°(0.27), 29.2°(0.11), 33.8°(0.24), 35.9°(0.28), 38.5°(1.0), 46.9°(0.05), 49.0°(0.06), 50.2°(0.17), 60.5°(0.18), 66.3°(0.21), 72.4°(0.21), 74.0°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-106249 | 6.12 6.12 5.00
90 90 120
Hf 0.170 0.340 0.250
Hf 0.660 0.830 0.250
Hf 0.170 0.830 0.250
Hf 0.830 0.660 0.750
Hf 0.340 0.170 0.750
Hf 0.830 0.170 0.750
Al 0.333 0.667 0.750
Al 0.667 0.333 0.250 |
Below is a description of a material. | The chemical formula is: CoPO4.
The XRD pattern shows main peaks at: 21.3°(1.0), 21.8°(0.42), 27.1°(0.11), 34.5°(0.14), 35.4°(0.28), 35.9°(0.13), 37.7°(0.07), 41.2°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-42697 | 5.01 8.72 5.01
74 62 74
Co 0.196 0.253 0.301
Co 0.801 0.753 0.696
P 0.184 0.625 0.067
P 0.567 0.125 0.684
O 0.072 0.745 0.291
O 0.293 0.457 0.217
O 0.267 0.188 0.946
O 0.484 0.113 0.429
O 0.446 0.688 0.767
O 0.791 0.245 0.572
O 0.929 0.613 0.984
O 0.717 0.957 0.793 |
Below is a description of a material. | The chemical formula is: MgHN.
The XRD pattern shows main peaks at: 33.5°(0.49), 34.5°(0.63), 40.8°(1.0), 54.5°(0.59), 59.1°(0.29), 61.1°(0.35), 69.7°(0.17), 70.3°(0.25), 86.9°(0.05), 88.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-116155 | 3.41 3.41 3.41
125 125 80
Mg 0.953 0.953 0.000
H 0.350 0.350 0.000
N 0.547 0.547 0.000 |
Below is a description of a material. | The chemical formula is: Ga2FeO4.
The XRD pattern shows main peaks at: 18.7°(0.09), 30.5°(0.4), 35.8°(1.0), 37.4°(0.1), 37.9°(0.08), 43.7°(0.24), 53.9°(0.1), 54.7°(0.07), 57.7°(0.29), 58.1°(0.22), 62.9°(0.14), 63.5°(0.54), 64.3°(0.13), 74.6°(0.08).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-163695 | 5.86 5.86 5.80
60 60 60
Ga 0.003 0.003 0.997
Ga 0.247 0.247 0.253
Ga 0.125 0.625 0.625
Ga 0.625 0.125 0.625
Fe 0.625 0.625 0.125
Fe 0.625 0.625 0.625
O 0.384 0.384 0.382
O 0.383 0.848 0.385
O 0.384 0.384 0.851
O 0.848 0.383 0.385
O 0.402 0.867 0.865
O 0.866 0.866 0.399
O 0.867 0.402 0.865
O 0.866 0.866 0.868 |
Below is a description of a material. | The chemical formula is: Nb6AlGa.
The XRD pattern shows main peaks at: 24.2°(0.1), 34.5°(0.2), 38.7°(1.0), 42.6°(0.43), 61.8°(0.12), 64.6°(0.21), 67.4°(0.21), 72.7°(0.11), 83.0°(0.05), 85.6°(0.19), 88.1°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109700 | 5.20 5.20 5.20
90 90 90
Nb 0.000 0.500 0.748
Nb 0.500 0.252 0.000
Nb 0.748 0.000 0.500
Nb 0.000 0.500 0.252
Nb 0.500 0.748 0.000
Nb 0.252 0.000 0.500
Al 0.500 0.500 0.500
Ga 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: LiCaZn2.
The XRD pattern shows main peaks at: 18.0°(0.89), 24.0°(0.3), 26.2°(0.44), 33.7°(0.92), 36.4°(0.29), 38.5°(0.16), 40.9°(1.0), 45.0°(0.52), 54.0°(0.22), 55.9°(0.56), 67.9°(0.13), 74.5°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-189648 | 4.41 4.41 5.55
66 66 59
Zn 0.017 0.017 0.950
Zn 0.700 0.700 0.900
Ca 0.492 0.492 0.524
Li 0.291 0.291 0.126 |
Below is a description of a material. | The chemical formula is: CaIn4Rh.
The XRD pattern shows main peaks at: 11.7°(0.44), 15.5°(0.37), 24.0°(0.12), 31.6°(1.0), 32.9°(0.16), 33.3°(0.65), 35.7°(0.15), 37.2°(0.19), 37.9°(0.93), 39.3°(0.63), 41.4°(0.31), 42.4°(0.47), 43.0°(0.12), 58.3°(0.16), 60.7°(0.22), 62.4°(0.2), 65.7°(0.19), 70.8°(0.12), 74.6°(0.22), 80.6... | JVASP-151816 | 4.27 7.54 8.76
90 90 90
Ca 0.000 0.598 0.250
Ca 0.000 0.402 0.750
In 0.000 0.000 0.000
In 0.000 0.000 0.500
In 0.500 0.929 0.250
In 0.500 0.071 0.750
In 0.500 0.315 0.064
In 0.500 0.315 0.436
In 0.500 0.685 0.936
In 0.500 0.685 0.564
Rh 0.000 0.195 0.250
Rh 0.000 0.805 0.750 |
Below is a description of a material. | The chemical formula is: Rb2CrBr2Cl2.
The XRD pattern shows main peaks at: 10.6°(0.07), 21.3°(0.17), 25.2°(1.0), 27.4°(0.21), 32.2°(0.65), 33.2°(0.92), 35.9°(0.88), 41.3°(0.26), 42.1°(0.13), 43.4°(0.08), 49.0°(0.58), 51.6°(0.29), 57.5°(0.12), 58.3°(0.21), 61.5°(0.06), 62.2°(0.19), 62.8°(0.27), 76.0°(0.09), 85.0°(0.08).... | JVASP-172603 | 7.08 7.08 9.06
90 66 90
Rb 0.863 0.500 0.274
Rb 0.363 0.000 0.274
Rb 0.137 0.500 0.726
Rb 0.637 0.000 0.726
Cr 0.500 0.500 0.000
Cr 0.000 0.000 0.000
Br 0.658 0.500 0.684
Br 0.158 0.000 0.684
Br 0.342 0.500 0.316
Br 0.842 0.000 0.316
Cl 0.750 0.250 -0.000
Cl 0.250 0.750 0.000
Cl 0.750 0.750 0.000
Cl 0.250 0.250 -0.000 |
Below is a description of a material. | The chemical formula is: Mn6O5F7.
The XRD pattern shows main peaks at: 25.8°(1.0), 28.1°(0.83), 34.6°(0.52), 38.7°(0.11), 39.3°(0.08), 40.7°(0.15), 44.7°(0.05), 51.2°(0.24), 51.8°(0.17), 53.0°(0.18), 54.0°(0.32), 58.1°(0.12), 59.7°(0.17), 67.2°(0.24), 67.8°(0.08).
Generate atomic structure description with lattice leng... | JVASP-42313 | 4.68 5.62 7.82
85 86 86
Mn 0.498 0.486 0.010
Mn 0.563 0.827 0.660
Mn 0.507 0.169 0.322
Mn 0.973 0.331 0.679
Mn 0.007 0.671 0.333
Mn 0.970 0.002 0.991
O 0.298 0.461 0.234
O 0.709 0.886 0.419
O 0.698 0.530 0.788
O 0.698 0.204 0.102
O 0.813 0.043 0.771
F 0.797 0.393 0.437
F 0.786 0.697 0.098
F 0.292 0.139 0.556
F 0.292 0.... |
Below is a description of a material. | The chemical formula is: ScB2.
The XRD pattern shows main peaks at: 25.2°(0.19), 32.9°(0.48), 41.9°(1.0), 51.8°(0.1), 58.8°(0.21), 62.7°(0.14), 65.0°(0.08), 69.1°(0.05), 74.8°(0.15), 82.1°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-1378 | 3.14 3.14 3.53
90 90 120
Sc 0.000 0.000 0.000
B 0.667 0.333 0.500
B 0.333 0.667 0.500 |
Below is a description of a material. | The chemical formula is: CeZn2Hg.
The XRD pattern shows main peaks at: 25.7°(0.19), 36.7°(1.0), 45.4°(0.06), 52.9°(0.18), 59.7°(0.08), 66.1°(0.34), 78.1°(0.11), 89.6°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-156902 | 4.89 4.89 4.89
60 60 60
Ce 0.250 0.250 0.250
Zn 0.000 0.000 0.000
Zn 0.500 0.500 0.500
Hg 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: ZrZn2Au.
The XRD pattern shows main peaks at: 23.8°(0.13), 27.6°(0.15), 39.4°(1.0), 46.6°(0.08), 57.0°(0.17), 64.5°(0.06), 71.5°(0.35), 84.8°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-156913 | 4.57 4.57 4.57
60 60 60
Zr 0.750 0.750 0.750
Zn 0.000 0.000 0.000
Zn 0.500 0.500 0.500
Au 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: MnNi3O4.
The XRD pattern shows main peaks at: 36.7°(0.58), 37.2°(0.52), 42.9°(1.0), 61.5°(0.16), 62.4°(0.57), 63.0°(0.13), 74.1°(0.14), 75.1°(0.19), 78.0°(0.13), 79.4°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-106775 | 3.02 4.19 5.91
90 90 90
Mn 0.000 0.000 0.000
Ni 0.500 0.500 0.256
Ni 0.000 0.000 0.500
Ni 0.500 0.500 0.744
O 0.000 0.500 0.500
O 0.500 0.000 0.753
O 0.000 0.500 0.000
O 0.500 0.000 0.247 |
Below is a description of a material. | The chemical formula is: OsC.
The XRD pattern shows main peaks at: 32.4°(0.41), 35.2°(1.0), 48.6°(0.95), 63.2°(0.22), 67.8°(0.06), 72.9°(0.23), 74.5°(0.13), 78.8°(0.22), 83.6°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37131 | 2.94 2.94 5.53
90 90 120
Os 0.000 0.000 0.500
Os 0.000 0.000 0.000
C 0.333 0.667 0.750
C 0.667 0.333 0.250 |
Below is a description of a material. | The chemical formula is: NeSb5.
The XRD pattern shows main peaks at: 6.5°(0.74), 13.0°(0.16), 28.4°(1.0), 32.0°(0.22), 36.6°(0.36), 41.8°(0.2), 44.3°(0.33), 53.5°(0.15), 58.7°(0.09), 62.5°(0.06), 71.9°(0.13), 76.4°(0.08), 79.8°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-132781 | 4.09 4.09 13.66
90 90 120
Ne 0.000 0.000 0.250
Sb 0.667 0.333 0.039
Sb 0.667 0.333 0.592
Sb 0.333 0.667 0.461
Sb 0.333 0.667 0.908
Sb 0.000 0.000 0.750 |
Below is a description of a material. | The chemical formula is: BaSn2Ge.
The XRD pattern shows main peaks at: 25.1°(0.28), 31.2°(0.75), 33.0°(1.0), 36.8°(0.09), 43.2°(0.08), 44.8°(0.31), 49.0°(0.18), 52.0°(0.08), 56.7°(0.47), 59.3°(0.1), 59.9°(0.07), 64.0°(0.06), 65.2°(0.1), 68.0°(0.08), 74.1°(0.13), 75.0°(0.11), 85.1°(0.09), 85.7°(0.07).
Generate atomic st... | JVASP-182470 | 4.05 4.05 7.33
90 90 90
Ba 0.500 0.500 -0.000
Sn 0.000 0.000 0.307
Sn -0.000 -0.000 0.693
Ge 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: BeOsBr2.
The XRD pattern shows main peaks at: 23.8°(0.63), 39.3°(1.0), 46.5°(0.32), 56.8°(0.17), 62.5°(0.13), 71.3°(0.36), 76.4°(0.1), 84.6°(0.11), 89.5°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-74855 | 4.58 4.58 4.58
120 120 89
Be 0.750 0.250 0.500
Os 0.250 0.750 0.500
Br 0.000 0.000 0.000
Br 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: BeAlPd2.
The XRD pattern shows main peaks at: 30.1°(0.74), 43.1°(1.0), 53.5°(0.2), 62.6°(0.15), 71.1°(0.25), 79.1°(0.35).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-190321 | 4.19 4.19 4.19
60 60 60
Be 0.750 0.750 0.750
Al 0.250 0.250 0.250
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: Li4MnTe3O12.
The XRD pattern shows main peaks at: 23.8°(1.0), 32.9°(0.38), 34.9°(0.24), 42.7°(0.15), 48.8°(0.12), 53.5°(0.18), 56.3°(0.14), 57.4°(0.07), 61.4°(0.1), 62.7°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-133667 | 5.13 5.45 7.52
84 90 89
Li 0.007 0.510 0.231
Li 0.496 0.979 0.762
Li 0.003 0.519 0.770
Li 0.491 0.993 0.230
Mn 0.002 0.931 0.965
Te -0.003 0.928 0.464
Te 0.503 0.423 0.964
Te 0.500 0.431 0.468
O 0.328 0.067 0.522
O 0.690 0.097 0.016
O 0.130 0.890 0.205
O 0.690 0.756 0.378
O 0.297 0.716 0.887
O 0.836 0.235 0.378
O 0.362... |
Below is a description of a material. | The chemical formula is: Tl2CrBr6.
The XRD pattern shows main peaks at: 15.1°(0.05), 17.4°(0.12), 24.8°(0.31), 30.5°(1.0), 35.3°(0.7), 43.6°(0.15), 50.8°(0.49), 60.4°(0.46), 63.4°(0.16), 74.7°(0.07), 82.7°(0.09), 85.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-155310 | 7.19 7.19 7.19
119 119 89
Tl 0.750 0.250 0.500
Tl 0.250 0.750 0.500
Cr 0.000 0.000 0.000
Br 0.757 0.243 -0.000
Br 0.243 0.243 -0.001
Br 0.757 0.757 0.001
Br 0.243 0.757 -0.000
Br 0.243 0.243 0.485
Br 0.757 0.757 0.515 |
Below is a description of a material. | The chemical formula is: TiBr2.
The XRD pattern shows main peaks at: 13.9°(0.13), 28.1°(0.13), 31.0°(1.0), 39.8°(0.37), 48.8°(0.27), 51.6°(0.23), 57.2°(0.11), 58.1°(0.05), 58.9°(0.15), 64.7°(0.08), 73.7°(0.08), 79.2°(0.12), 79.9°(0.13), 81.3°(0.06), 85.0°(0.08).
Generate atomic structure description with lattice length... | JVASP-5386 | 3.73 3.73 6.35
90 90 120
Ti 0.000 0.000 0.000
Br 0.333 0.667 0.751
Br 0.667 0.333 0.249 |
Below is a description of a material. | The chemical formula is: BaNaZr.
The XRD pattern shows main peaks at: 20.0°(0.78), 33.0°(1.0), 38.9°(0.44), 47.4°(0.17), 51.9°(0.19), 58.9°(0.32), 62.9°(0.14), 69.2°(0.1), 72.9°(0.14), 78.9°(0.15), 82.4°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-66298 | 5.43 5.43 5.43
60 60 60
Ba 0.750 0.750 0.750
Na 0.000 0.000 0.000
Zr 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: LiGaAs.
The XRD pattern shows main peaks at: 24.7°(1.0), 40.8°(0.98), 48.3°(0.49), 59.1°(0.16), 65.0°(0.21), 74.3°(0.32), 79.7°(0.15), 88.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-75811 | 4.42 4.42 4.42
60 60 60
Li 0.000 0.000 0.000
Ga 0.250 0.250 0.250
As 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ba2LaCu3O7.
The XRD pattern shows main peaks at: 22.5°(0.08), 32.2°(1.0), 39.7°(0.14), 45.8°(0.15), 46.5°(0.14), 57.1°(0.21), 57.6°(0.19), 67.3°(0.09), 76.0°(0.07), 77.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-153339 | 3.90 3.97 11.83
90 90 90
Ba 0.500 0.500 0.179
Ba 0.500 0.500 0.821
La 0.500 0.500 0.500
Cu 0.000 0.000 0.000
Cu 0.000 0.000 0.344
Cu 0.000 0.000 0.656
O 0.000 0.000 0.158
O 0.000 0.000 0.842
O 0.000 0.500 0.367
O 0.000 0.500 0.633
O 0.500 0.000 0.367
O 0.500 0.000 0.633
O 0.000 0.500 0.000 |
Below is a description of a material. | The chemical formula is: YbSmMg2.
The XRD pattern shows main peaks at: 23.1°(0.63), 32.9°(1.0), 40.6°(0.19), 47.2°(0.18), 53.2°(0.27), 58.7°(0.36), 69.0°(0.11), 73.8°(0.13), 78.6°(0.15), 83.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-157393 | 5.45 5.45 5.45
60 60 60
Yb 0.750 0.750 0.750
Sm 0.250 0.250 0.250
Mg 0.000 0.000 0.000
Mg 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Th3Mg.
The XRD pattern shows main peaks at: 17.6°(0.07), 20.1°(0.23), 25.6°(0.06), 31.2°(1.0), 35.7°(0.18), 36.5°(0.32), 52.0°(0.24), 52.5°(0.12), 61.4°(0.16), 62.4°(0.29), 65.1°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-111298 | 6.12 6.12 6.12
132 132 69
Th 0.500 0.500 -0.000
Th 0.750 0.250 0.500
Th 0.250 0.750 0.500
Mg 0.000 0.000 0.000 |
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