instruction stringclasses 1
value | input stringlengths 172 435 | id stringlengths 7 12 | output stringlengths 43 2.84k |
|---|---|---|---|
Below is a description of a material. | The chemical formula is: RbFeO3.
The XRD pattern shows main peaks at: 32.4°(1.0), 40.0°(0.13), 46.5°(0.4), 57.9°(0.36), 67.9°(0.23), 77.3°(0.17), 86.3°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38314 | 3.90 3.90 3.90
90 90 90
Rb 0.000 0.000 0.000
Fe 0.500 0.500 0.500
O 0.500 0.500 0.000
O 0.500 0.000 0.500
O 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ba4Br6O.
The XRD pattern shows main peaks at: 14.5°(0.07), 21.0°(1.0), 27.8°(0.21), 28.9°(0.37), 30.6°(0.73), 34.0°(0.49), 34.3°(0.4), 35.4°(0.47), 36.4°(0.18), 39.8°(0.2), 40.7°(0.22), 41.6°(0.33), 51.0°(0.14), 51.7°(0.08), 54.4°(0.25), 58.2°(0.21), 61.3°(0.1), 63.7°(0.07), 70.0°(0.1), 75.1°(0... | JVASP-52478 | 10.14 10.14 7.63
90 90 90
Ba 0.500 0.733 0.840
Ba 0.233 0.000 0.340
Ba 0.767 0.000 0.340
Ba 0.500 0.267 0.840
Ba 0.000 0.233 0.660
Ba 0.733 0.500 0.160
Ba 0.267 0.500 0.160
Ba 0.000 0.767 0.660
Br 0.702 0.702 0.500
Br 0.298 0.702 0.500
Br 0.000 0.500 0.900
Br 0.000 0.500 0.400
Br 0.702 0.298 0.500
Br 0.298 0.298 0.500
... |
Below is a description of a material. | The chemical formula is: NbP.
The XRD pattern shows main peaks at: 27.6°(0.56), 31.1°(0.3), 35.5°(0.56), 41.0°(1.0), 47.9°(0.35), 54.5°(0.25), 62.1°(0.11), 62.9°(0.15), 64.1°(0.14), 66.7°(0.13), 75.4°(0.18), 80.7°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-16139 | 3.37 3.37 6.23
105 105 89
Nb 0.750 0.250 0.500
Nb 1.000 1.000 1.000
P 0.167 0.667 0.335
P 0.417 0.417 0.835 |
Below is a description of a material. | The chemical formula is: Ba4GaGe.
The XRD pattern shows main peaks at: 15.5°(0.27), 25.5°(0.12), 30.0°(1.0), 31.4°(0.59), 36.4°(0.15), 39.8°(0.08), 45.0°(0.05), 47.9°(0.33), 52.4°(0.35), 55.0°(0.07), 61.6°(0.12), 62.4°(0.24), 73.7°(0.22), 77.3°(0.05), 85.1°(0.06).
Generate atomic structure description with lattice leng... | JVASP-63959 | 6.98 6.98 6.98
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
Ga 0.250 0.250 0.250
Ge 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4FeCl.
The XRD pattern shows main peaks at: 15.5°(0.55), 25.4°(0.06), 29.9°(1.0), 31.3°(0.73), 36.3°(0.24), 39.7°(0.15), 47.7°(0.36), 52.2°(0.34), 54.8°(0.13), 61.4°(0.12), 62.2°(0.28), 65.2°(0.06), 67.5°(0.07), 73.4°(0.22), 77.0°(0.06), 84.7°(0.06), 85.4°(0.06).
Generate atomic structure des... | JVASP-64048 | 7.01 7.01 7.01
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
Fe 0.000 0.000 0.000
Cl 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: ZrBe2Sn.
The XRD pattern shows main peaks at: 25.5°(1.0), 38.0°(0.38), 39.0°(0.92), 39.7°(0.22), 48.0°(0.24), 55.1°(0.27), 56.1°(0.12), 62.8°(0.19), 64.0°(0.2), 70.2°(0.08), 71.6°(0.15), 76.0°(0.05), 76.9°(0.11), 77.8°(0.05), 83.3°(0.2), 83.8°(0.1).
Generate atomic structure description with la... | JVASP-64948 | 5.27 5.27 5.27
137 137 61
Zr 0.750 0.250 0.500
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500
Sn 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Rb3Sn.
The XRD pattern shows main peaks at: 27.8°(1.0), 39.7°(0.19), 49.1°(0.45), 57.3°(0.13), 64.9°(0.19), 78.8°(0.23).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38201 | 6.43 6.43 6.43
60 60 60
Rb 0.000 0.000 0.000
Rb 0.500 0.500 0.500
Rb 0.250 0.250 0.250
Sn 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: RbMnF4.
The XRD pattern shows main peaks at: 25.5°(0.08), 27.3°(1.0), 29.9°(0.24), 32.3°(0.34), 35.8°(0.06), 37.7°(0.07), 39.8°(0.09), 41.5°(0.06), 44.4°(0.1), 46.2°(0.17), 48.0°(0.06), 50.5°(0.09), 51.5°(0.16), 54.7°(0.16), 56.3°(0.11), 71.5°(0.06), 72.1°(0.09).
Generate atomic structure descr... | JVASP-97855 | 5.98 7.81 7.86
90 90 90
Rb 0.521 0.706 0.252
Rb 0.479 0.206 0.248
Rb 0.479 0.294 0.748
Rb 0.521 0.794 0.752
Mn 0.000 0.000 0.000
Mn 0.000 0.000 0.500
Mn 0.000 0.500 0.000
Mn 0.000 0.500 0.500
F 0.288 0.567 0.546
F 0.712 0.433 0.454
F 0.081 0.515 0.234
F 0.919 0.015 0.266
F 0.919 0.485 0.766
F 0.081 0.985 0.734
F 0.899 ... |
Below is a description of a material. | The chemical formula is: BaTm2O4.
The XRD pattern shows main peaks at: 15.6°(0.08), 27.5°(0.07), 28.5°(1.0), 31.7°(0.27), 32.1°(0.26), 35.8°(0.12), 36.7°(0.24), 39.3°(0.27), 42.3°(0.06), 48.9°(0.17), 49.5°(0.06), 51.6°(0.09), 54.1°(0.09), 54.5°(0.11), 55.0°(0.19), 62.2°(0.18), 64.6°(0.08), 80.8°(0.08).
Generate atomic ... | JVASP-52548 | 3.39 5.83 11.37
90 90 106
Ba 0.113 0.226 0.250
Ba 0.887 0.774 0.750
Tm 0.366 0.731 0.430
Tm 0.366 0.731 0.070
Tm 0.634 0.269 0.570
Tm 0.634 0.269 0.930
O 0.000 0.000 0.000
O 0.000 0.000 0.500
O 0.433 0.866 0.250
O 0.260 0.520 0.601
O 0.260 0.520 0.899
O 0.567 0.134 0.750
O 0.740 0.480 0.399
O 0.740 0.480 0.101 |
Below is a description of a material. | The chemical formula is: Ag2W2O7.
The XRD pattern shows main peaks at: 13.4°(0.21), 15.2°(0.13), 26.9°(1.0), 29.1°(0.16), 30.2°(0.75), 31.4°(0.22), 34.0°(0.41), 35.9°(0.24), 36.5°(0.25), 37.0°(0.11), 40.8°(0.11), 45.4°(0.13), 48.4°(0.11), 49.6°(0.15), 50.4°(0.08), 50.9°(0.08), 52.0°(0.09), 54.3°(0.1), 56.1°(0.08), 62.8... | JVASP-88010 | 6.09 7.15 7.55
71 85 76
Ag 0.719 0.337 0.038
Ag 0.281 0.663 0.962
Ag 0.276 0.285 0.257
Ag 0.724 0.715 0.743
W 0.725 0.292 0.544
W 0.269 0.248 0.778
W 0.731 0.752 0.222
W 0.275 0.708 0.456
O 0.609 0.639 0.506
O 0.984 0.312 0.652
O 0.016 0.688 0.348
O 0.662 0.011 0.204
O 0.795 0.411 0.296
O 0.576 0.277 0.799
O 0.424 0.72... |
Below is a description of a material. | The chemical formula is: ZrNiP2.
The XRD pattern shows main peaks at: 9.8°(0.28), 26.5°(0.37), 31.7°(0.14), 39.0°(0.26), 40.5°(1.0), 47.6°(0.07), 50.3°(0.3), 57.2°(0.1), 57.7°(0.08), 65.4°(0.1), 66.2°(0.14), 73.8°(0.1), 79.6°(0.08), 87.7°(0.21).
Generate atomic structure description with lattice lengths, angles, coordi... | JVASP-91747 | 3.63 3.63 8.98
90 90 90
Zr 0.750 0.750 0.770
Zr 0.250 0.250 0.230
Ni 0.250 0.750 0.500
Ni 0.750 0.250 0.500
P 0.250 0.750 0.000
P 0.750 0.250 0.000
P 0.750 0.750 0.344
P 0.250 0.250 0.656 |
Below is a description of a material. | The chemical formula is: LiCuF4.
The XRD pattern shows main peaks at: 18.4°(0.54), 24.4°(1.0), 30.7°(0.95), 39.6°(0.39), 40.1°(0.22), 45.1°(0.15), 48.5°(0.13), 49.9°(0.21), 51.9°(0.53), 53.7°(0.13), 59.8°(0.28), 63.3°(0.11), 69.5°(0.23), 78.6°(0.07), 79.6°(0.07), 83.7°(0.06), 84.7°(0.11), 85.3°(0.07), 86.7°(0.06).
Gene... | JVASP-52342 | 5.17 5.17 6.04
64 64 90
Li 0.250 0.250 0.500
Li 0.750 0.750 0.500
Cu 0.000 0.500 0.000
Cu 0.500 0.000 0.000
F 0.047 0.194 0.258
F 0.194 0.694 0.258
F 0.306 0.453 0.742
F 0.547 0.047 0.258
F 0.453 0.953 0.742
F 0.694 0.547 0.258
F 0.806 0.306 0.742
F 0.953 0.806 0.742 |
Below is a description of a material. | The chemical formula is: Rb3Ge.
The XRD pattern shows main peaks at: 28.6°(1.0), 40.9°(0.17), 50.7°(0.35), 59.2°(0.12), 67.1°(0.13), 81.6°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38246 | 6.25 6.25 6.25
120 120 89
Rb 0.750 0.250 0.500
Rb 0.250 0.750 0.500
Rb 0.500 0.500 0.000
Ge 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: MnFeP2O8.
The XRD pattern shows main peaks at: 18.1°(0.71), 20.6°(0.97), 23.7°(0.21), 25.6°(1.0), 26.0°(0.29), 30.4°(0.93), 33.2°(0.13), 36.6°(0.94), 37.0°(0.41), 38.5°(0.21), 39.9°(0.13), 41.5°(0.18), 49.9°(0.24), 51.2°(0.13), 52.6°(0.2), 53.9°(0.17), 58.2°(0.24), 63.3°(0.35), 69.5°(0.17), 88.... | JVASP-48649 | 4.81 5.88 9.78
90 90 90
Mn 0.577 0.000 0.532
Mn 0.077 0.500 0.468
Fe 0.940 0.000 0.024
Fe 0.440 0.500 0.976
P 0.607 0.500 0.655
P 0.107 0.000 0.345
P 0.891 0.500 0.159
P 0.391 0.000 0.841
O 0.242 0.794 0.912
O 0.242 0.206 0.912
O 0.742 0.294 0.088
O 0.742 0.706 0.088
O 0.203 0.500 0.133
O 0.156 0.000 0.191
O 0.839 0.50... |
Below is a description of a material. | The chemical formula is: KCuBi2S4.
The XRD pattern shows main peaks at: 12.4°(0.62), 12.9°(0.09), 14.3°(0.86), 22.7°(0.76), 26.1°(0.62), 28.9°(0.09), 29.7°(0.55), 30.2°(0.31), 32.1°(1.0), 34.0°(0.6), 35.1°(0.27), 39.2°(0.39), 41.7°(0.14), 43.5°(0.15), 44.2°(0.57), 44.9°(0.3), 50.9°(0.19), 52.6°(0.14), 53.5°(0.22), 57.5... | JVASP-97432 | 4.04 7.15 14.29
90 90 106
K 0.111 0.223 0.996
K 0.889 0.777 0.496
Cu 0.148 0.297 0.521
Cu 0.852 0.703 0.021
Bi 0.353 0.705 0.201
Bi 0.647 0.295 0.701
Bi 0.378 0.755 0.820
Bi 0.622 0.245 0.320
S 0.984 0.969 0.273
S 0.016 0.031 0.773
S 0.568 0.136 0.506
S 0.727 0.454 0.139
S 0.256 0.513 0.370
S 0.432 0.864 0.006
S 0.744 ... |
Below is a description of a material. | The chemical formula is: Cu2As.
The XRD pattern shows main peaks at: 14.9°(0.09), 30.0°(0.06), 33.0°(0.19), 36.4°(0.59), 45.2°(1.0), 45.7°(0.2), 47.4°(0.53), 67.9°(0.22), 69.3°(0.15), 80.8°(0.09), 81.9°(0.08), 86.6°(0.27).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15811 | 3.84 3.84 5.96
90 90 90
Cu 0.000 0.000 0.000
Cu 0.500 0.500 0.000
Cu 0.000 0.500 0.299
Cu 0.500 0.000 0.701
As 0.000 0.500 0.711
As 0.500 0.000 0.289 |
Below is a description of a material. | The chemical formula is: AsC3N3.
The XRD pattern shows main peaks at: 18.3°(1.0), 20.2°(0.39), 21.1°(0.42), 22.1°(0.28), 25.8°(0.06), 29.6°(0.15), 32.5°(0.17), 33.1°(0.3), 34.2°(0.11), 35.0°(0.21), 37.0°(0.23), 39.7°(0.14), 41.4°(0.08), 42.8°(0.11), 52.4°(0.08).
Generate atomic structure description with lattice length... | JVASP-98295 | 5.71 5.71 8.28
78 78 74
As 0.450 0.139 0.733
As 0.861 0.550 0.267
C 0.920 0.884 0.250
C 0.474 0.950 -0.039
C 0.050 0.526 0.039
C 0.116 0.080 0.750
C 0.181 0.408 0.354
C 0.592 0.819 0.646
N 0.157 0.490 0.908
N -0.083 0.064 0.753
N 0.510 0.843 0.092
N 0.356 0.308 0.414
N 0.936 0.083 0.247
N 0.692 0.644 0.586 |
Below is a description of a material. | The chemical formula is: VOF3.
The XRD pattern shows main peaks at: 18.4°(0.79), 19.3°(1.0), 25.6°(0.79), 26.0°(0.69), 33.2°(0.2), 38.5°(0.1), 40.8°(0.4), 42.0°(0.67), 53.5°(0.08), 54.2°(0.16), 55.1°(0.25), 57.3°(0.11), 58.8°(0.1), 65.5°(0.12), 66.0°(0.06), 72.1°(0.08), 73.7°(0.07).
Generate atomic structure descriptio... | JVASP-48577 | 5.40 5.40 4.95
91 88 116
V 0.328 0.328 0.250
V 0.638 0.638 0.750
O 0.318 0.506 0.955
O 0.506 0.318 0.545
F 0.257 0.005 0.115
F 0.493 0.724 0.431
F 0.724 0.986 0.838
F 0.724 0.493 0.069
F 0.986 0.724 0.662
F 0.005 0.257 0.385 |
Below is a description of a material. | The chemical formula is: CN2O.
The XRD pattern shows main peaks at: 14.2°(0.16), 25.5°(0.83), 30.0°(1.0), 33.3°(0.25), 35.8°(0.19), 42.9°(0.17), 43.6°(0.06), 45.4°(0.11), 48.2°(0.06), 64.2°(0.06), 72.5°(0.07), 80.4°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-91795 | 6.23 4.22 4.22
90 90 90
C 0.362 0.000 0.500
C 0.638 0.500 0.000
N 0.167 0.890 0.390
N 0.833 0.610 0.890
N 0.167 0.110 0.610
N 0.833 0.390 0.110
O 0.555 0.000 0.500
O 0.445 0.500 0.000 |
Below is a description of a material. | The chemical formula is: K3Sn.
The XRD pattern shows main peaks at: 17.7°(0.2), 20.4°(0.12), 29.0°(1.0), 34.2°(0.14), 41.5°(0.19), 45.4°(0.07), 46.7°(0.06), 51.4°(0.35), 54.8°(0.06), 60.1°(0.11), 63.2°(0.06), 68.1°(0.14), 83.0°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-39287 | 6.15 6.15 6.15
60 60 60
K 0.000 0.000 0.000
K 0.500 0.500 0.500
K 0.250 0.250 0.250
Sn 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Ti2AlZn.
The XRD pattern shows main peaks at: 24.1°(0.07), 27.9°(0.07), 39.8°(1.0), 57.6°(0.17), 72.3°(0.31), 85.9°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37056 | 4.53 4.53 4.53
60 60 60
Ti 0.000 0.000 0.000
Ti 0.750 0.750 0.750
Al 0.250 0.250 0.250
Zn 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: H3AuC2NCl.
The XRD pattern shows main peaks at: 9.8°(1.0), 17.4°(0.24), 22.1°(0.11), 23.6°(0.13), 24.4°(0.23), 26.4°(0.2), 28.7°(0.65), 30.5°(0.16), 33.0°(0.16), 33.9°(0.14), 36.2°(0.07), 36.6°(0.07), 37.6°(0.08), 39.1°(0.07), 41.2°(0.09), 42.6°(0.1), 47.3°(0.13), 48.0°(0.06), 51.0°(0.11), 59.3... | JVASP-86206 | 4.04 6.19 9.06
90 93 90
H 0.718 0.561 0.127
H 0.364 0.707 0.050
H 0.281 0.352 0.873
H 0.282 0.061 0.873
H 0.636 0.207 0.950
H 0.719 0.852 0.127
Au 0.139 0.707 0.585
Au 0.861 0.207 0.415
C 0.677 0.207 0.606
C 0.323 0.707 0.394
C 0.435 0.207 0.863
C 0.565 0.707 0.137
N 0.430 0.707 0.277
N 0.570 0.207 0.723
Cl 0.079 0.207... |
Below is a description of a material. | The chemical formula is: Re3Ni.
The XRD pattern shows main peaks at: 18.9°(0.05), 27.8°(0.11), 33.0°(0.05), 38.3°(0.24), 41.2°(0.27), 43.7°(1.0), 57.5°(0.15), 69.3°(0.17), 76.9°(0.18), 83.9°(0.21), 85.6°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-91990 | 5.43 5.43 4.38
90 90 120
Re 0.833 0.167 0.750
Re 0.333 0.167 0.750
Re 0.833 0.667 0.750
Re 0.167 0.833 0.250
Re 0.667 0.833 0.250
Re 0.167 0.333 0.250
Ni 0.667 0.333 0.250
Ni 0.333 0.667 0.750 |
Below is a description of a material. | The chemical formula is: ZnCu3H6Cl2O6.
The XRD pattern shows main peaks at: 15.5°(1.0), 31.3°(0.12), 32.7°(0.23), 35.4°(0.08), 36.4°(0.85), 45.9°(0.41), 58.4°(0.2), 59.0°(0.19), 60.8°(0.14), 67.7°(0.09), 70.8°(0.1), 74.9°(0.12), 77.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinate... | JVASP-12124 | 6.32 6.32 5.72
90 90 119
Zn 0.000 0.000 0.500
Cu 0.000 0.500 0.500
Cu 0.500 0.000 0.500
Cu 0.500 0.500 0.500
H 0.801 0.602 0.175
H 0.602 0.801 0.825
H 0.199 0.398 0.825
H 0.801 0.199 0.175
H 0.199 0.801 0.825
H 0.398 0.199 0.175
Cl 0.333 0.667 0.122
Cl 0.667 0.333 0.878
O 0.823 0.646 0.343
O 0.646 0.823 0.657
O 0.823 0... |
Below is a description of a material. | The chemical formula is: UCr4C4.
The XRD pattern shows main peaks at: 15.8°(0.61), 22.4°(0.16), 31.5°(0.3), 31.9°(0.22), 35.8°(0.64), 39.0°(1.0), 45.4°(0.16), 51.4°(0.23), 56.6°(0.15), 59.3°(0.06), 60.9°(0.07), 66.4°(0.35), 68.9°(0.06), 72.7°(0.18), 83.7°(0.12).
Generate atomic structure description with lattice length... | JVASP-15113 | 3.04 5.82 5.82
86 74 74
U 0.000 0.000 0.000
Cr 0.635 0.186 0.544
Cr 0.365 0.814 0.456
Cr 0.179 0.456 0.186
Cr 0.821 0.544 0.814
C 0.596 0.667 0.140
C 0.404 0.333 0.860
C 0.736 0.860 0.667
C 0.264 0.140 0.333 |
Below is a description of a material. | The chemical formula is: ScCr2AgH4O10.
The XRD pattern shows main peaks at: 13.2°(0.6), 18.1°(0.83), 20.2°(0.31), 26.5°(0.4), 29.1°(1.0), 29.7°(0.56), 31.7°(0.85), 33.6°(0.18), 34.6°(0.15), 35.4°(0.2), 36.9°(0.14), 38.1°(0.1), 41.9°(0.15), 48.1°(0.15), 49.1°(0.3), 49.9°(0.16), 50.5°(0.19), 51.3°(0.16), 55.2°(0.14), 61.... | JVASP-86028 | 5.63 6.05 7.32
110 90 117
Sc 0.000 0.000 0.000
Cr 0.637 0.237 0.318
Cr 0.363 0.763 0.682
Ag 0.000 -0.000 0.500
H 0.240 0.491 0.956
H 0.703 0.436 0.800
H 0.760 0.509 0.044
H 0.297 0.564 0.200
O 0.167 0.918 0.743
O 0.779 0.580 0.939
O 0.221 0.420 0.061
O 0.608 0.298 0.549
O 0.833 0.082 0.257
O 0.678 0.967 0.829
O 0.322 0... |
Below is a description of a material. | The chemical formula is: Mo3WSe4S4.
The XRD pattern shows main peaks at: 2.6°(1.0), 5.2°(0.12), 12.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28637 | 3.26 3.26 34.27
90 90 120
Mo 0.333 0.667 0.095
Mo 0.333 0.667 0.469
Mo 0.667 0.333 0.657
W 0.667 0.333 0.282
Se 0.333 0.667 0.332
Se 0.333 0.667 0.706
Se 0.333 0.667 0.232
Se 0.333 0.667 0.607
S 0.667 0.333 0.050
S 0.667 0.333 0.424
S 0.667 0.333 0.140
S 0.667 0.333 0.515 |
Below is a description of a material. | The chemical formula is: SmOs2.
The XRD pattern shows main peaks at: 19.1°(0.11), 19.6°(0.08), 33.5°(0.2), 35.5°(0.67), 39.1°(1.0), 40.1°(0.87), 43.9°(0.28), 44.6°(0.15), 49.6°(0.09), 61.2°(0.22), 63.6°(0.24), 65.4°(0.33), 67.6°(0.12), 70.3°(0.29), 81.3°(0.12), 84.0°(0.2).
Generate atomic structure description with lat... | JVASP-86275 | 5.35 5.35 9.05
90 90 120
Sm 0.333 0.667 0.435
Sm 0.667 0.333 0.565
Sm 0.667 0.333 0.935
Sm 0.333 0.667 0.065
Os 0.171 0.341 0.750
Os 0.171 0.829 0.750
Os 0.341 0.171 0.250
Os 0.829 0.659 0.250
Os 0.659 0.829 0.750
Os 0.000 0.000 0.000
Os 0.829 0.171 0.250
Os 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Ni6OF11.
The XRD pattern shows main peaks at: 26.9°(0.82), 27.4°(0.77), 34.8°(1.0), 38.8°(0.16), 40.1°(0.14), 52.8°(0.56), 53.3°(0.53), 55.5°(0.16), 56.4°(0.13), 59.7°(0.15), 63.0°(0.09), 63.6°(0.08), 66.7°(0.13), 67.6°(0.36).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-42805 | 4.65 5.58 7.75
86 89 89
Ni 0.520 0.487 0.994
Ni 0.497 0.168 0.335
Ni 0.500 0.833 0.666
Ni 0.005 0.665 0.330
Ni 0.984 0.336 0.680
Ni 0.988 0.015 0.997
O 0.806 0.295 0.899
F 0.199 0.036 0.768
F 0.303 0.203 0.103
F 0.307 0.534 0.766
F 0.304 0.868 0.433
F 0.804 0.966 0.232
F 0.692 0.468 0.234
F 0.699 0.796 0.897
F 0.191 0.... |
Below is a description of a material. | The chemical formula is: YMg2Cu9.
The XRD pattern shows main peaks at: 11.0°(0.22), 20.6°(0.15), 21.3°(0.1), 23.4°(0.08), 26.5°(0.12), 34.7°(0.17), 36.0°(0.17), 37.8°(0.09), 42.2°(0.37), 42.6°(1.0), 45.3°(0.3), 47.8°(0.22), 50.9°(0.09), 69.3°(0.23), 76.4°(0.23).
Generate atomic structure description with lattice length... | JVASP-97680 | 4.99 4.99 16.12
90 90 120
Y 0.333 0.667 0.750
Y 0.667 0.333 0.250
Mg 0.333 0.667 0.534
Mg 0.667 0.333 0.466
Mg 0.333 0.667 0.966
Mg 0.667 0.333 0.034
Cu 0.333 0.667 0.250
Cu 0.664 0.832 0.377
Cu 0.336 0.168 0.877
Cu 0.832 0.664 0.623
Cu 0.832 0.168 0.877
Cu 0.832 0.664 0.877
Cu 0.168 0.832 0.123
Cu 0.664 0.832 0.123
Cu... |
Below is a description of a material. | The chemical formula is: LiMnPH2O5.
The XRD pattern shows main peaks at: 10.8°(1.0), 19.1°(0.11), 21.5°(0.14), 24.5°(0.05), 26.8°(0.31), 31.9°(0.17), 32.9°(0.41), 38.8°(0.07), 41.3°(0.11), 50.7°(0.05), 51.4°(0.05), 55.4°(0.06), 57.4°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates... | JVASP-42301 | 4.78 5.62 8.22
90 90 90
Li 0.498 0.000 0.569
Li -0.002 0.500 0.431
Mn 0.627 0.000 0.980
Mn 0.127 0.500 0.020
P 0.189 0.000 0.227
P 0.689 0.500 0.773
H 0.666 0.640 0.215
H 0.166 0.860 0.785
H 0.166 0.140 0.785
H 0.666 0.360 0.215
O 0.834 0.721 0.857
O 0.238 0.000 0.410
O 0.875 0.000 0.188
O 0.293 0.000 0.775
O 0.334 0.2... |
Below is a description of a material. | The chemical formula is: Mn2GaW.
The XRD pattern shows main peaks at: 26.2°(0.23), 30.3°(0.2), 43.4°(1.0), 51.4°(0.11), 53.9°(0.06), 63.1°(0.16), 71.6°(0.08), 79.7°(0.33).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38483 | 4.17 4.17 4.17
59 59 59
Mn 0.000 0.000 0.000
Mn 0.500 0.500 0.500
Ga 0.250 0.250 0.250
W 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: BaIrO3.
The XRD pattern shows main peaks at: 18.8°(0.16), 29.9°(0.33), 30.3°(0.28), 30.9°(1.0), 35.2°(0.07), 36.0°(0.08), 43.2°(0.14), 44.0°(0.14), 44.4°(0.14), 47.1°(0.06), 55.0°(0.22), 64.6°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-97383 | 5.77 5.77 14.60
90 90 119
Ba 0.656 0.324 0.404
Ba 0.676 0.344 0.096
Ba 0.344 0.676 0.596
Ba 0.324 0.656 0.904
Ba 0.003 0.997 0.250
Ba 0.997 0.003 0.750
Ir 0.676 0.345 0.653
Ir 0.324 0.655 0.347
Ir 0.345 0.676 0.153
Ir -0.000 -0.000 0.500
Ir 0.000 0.000 0.000
Ir 0.655 0.324 0.847
O 0.040 0.512 0.242
O 0.488 0.960 0.258
... |
Below is a description of a material. | The chemical formula is: CuH4Pb2Cl2O4.
The XRD pattern shows main peaks at: 16.0°(0.56), 21.3°(0.28), 26.8°(1.0), 30.3°(0.4), 34.5°(0.39), 39.1°(0.52), 43.4°(0.25), 45.0°(0.16), 46.6°(0.17), 48.9°(0.08), 51.8°(0.32), 59.1°(0.13), 59.9°(0.28), 63.1°(0.08), 67.9°(0.09), 71.6°(0.08), 72.1°(0.1), 73.9°(0.08), 84.1°(0.1), 8... | JVASP-85666 | 5.89 5.89 5.53
90 90 90
Cu 0.000 0.000 0.031
H 0.301 0.699 0.119
H 0.699 0.301 0.119
H 0.699 0.699 0.119
H 0.301 0.301 0.119
Pb 0.000 0.500 0.728
Pb 0.500 0.000 0.728
Cl 0.000 0.000 0.492
Cl 0.500 0.500 0.417
O 0.236 0.764 0.970
O 0.764 0.236 0.970
O 0.764 0.764 0.970
O 0.236 0.236 0.970 |
Below is a description of a material. | The chemical formula is: Mg4BeNi.
The XRD pattern shows main peaks at: 20.1°(0.27), 23.2°(0.26), 33.1°(0.34), 39.0°(1.0), 40.8°(0.33), 52.1°(0.06), 53.5°(0.11), 59.1°(0.11), 63.1°(0.3), 69.4°(0.19), 82.6°(0.09), 83.8°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65024 | 5.41 5.41 5.41
60 60 60
Mg 0.126 0.625 0.625
Mg 0.625 0.625 0.625
Mg 0.625 0.126 0.625
Mg 0.625 0.625 0.126
Be 0.000 0.000 0.000
Ni 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: C3N4.
The XRD pattern shows main peaks at: 25.8°(0.22), 36.8°(0.1), 45.5°(1.0), 53.0°(0.06), 78.3°(0.33).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-85272 | 3.45 3.45 3.45
90 90 90
C 0.000 0.000 0.000
C 0.500 0.000 0.500
C 0.000 0.500 0.500
N 0.245 0.245 0.255
N 0.755 0.755 0.255
N 0.245 0.755 0.745
N 0.755 0.245 0.745 |
Below is a description of a material. | The chemical formula is: RbMnO3.
The XRD pattern shows main peaks at: 32.9°(1.0), 40.5°(0.15), 47.2°(0.38), 58.7°(0.38), 68.9°(0.24), 78.5°(0.16), 87.7°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38319 | 3.86 3.86 3.86
90 90 90
Rb 0.000 0.000 0.000
Mn 0.500 0.500 0.500
O 0.000 0.500 0.500
O 0.500 0.500 0.000
O 0.500 0.000 0.500 |
Below is a description of a material. | The chemical formula is: CeCu.
The XRD pattern shows main peaks at: 20.4°(0.1), 25.4°(0.12), 28.6°(0.09), 29.2°(0.24), 32.3°(0.1), 32.8°(0.48), 35.5°(0.95), 39.1°(1.0), 42.0°(0.34), 46.1°(0.08), 53.4°(0.25), 54.2°(0.2), 59.3°(0.06), 61.0°(0.09), 70.1°(0.21), 72.6°(0.22), 74.7°(0.15), 75.2°(0.06), 76.8°(0.09).
Generate ... | JVASP-85558 | 4.31 6.07 6.24
90 89 89
Ce 0.750 0.895 0.883
Ce 0.250 0.395 0.617
Ce 0.250 0.105 0.117
Ce 0.750 0.605 0.383
Cu 0.250 0.599 0.068
Cu 0.750 0.401 0.932
Cu 0.250 0.901 0.568
Cu 0.750 0.099 0.432 |
Below is a description of a material. | The chemical formula is: Li4MnF7.
The XRD pattern shows main peaks at: 18.5°(1.0), 21.4°(0.72), 30.4°(0.13), 35.8°(0.42), 37.5°(0.25), 43.6°(0.46), 47.7°(0.09), 49.0°(0.24), 57.7°(0.19), 63.3°(0.38), 66.6°(0.13), 67.7°(0.1), 80.0°(0.06), 83.0°(0.07).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-48311 | 5.87 5.87 5.87
120 120 90
Li 0.626 0.374 0.253
Li 0.626 0.374 0.747
Li 0.121 0.374 0.747
Li 0.626 0.879 0.253
Mn 0.000 0.000 0.000
F 0.750 0.250 0.500
F 0.763 0.237 0.000
F 0.763 0.763 0.000
F 0.763 0.763 0.527
F 0.237 0.237 0.000
F 0.237 0.237 0.473
F 0.237 0.763 0.000 |
Below is a description of a material. | The chemical formula is: TcBr3.
The XRD pattern shows main peaks at: 15.7°(0.86), 30.2°(0.1), 31.3°(1.0), 34.2°(0.11), 41.2°(0.47), 42.4°(0.05), 44.3°(0.12), 48.3°(0.24), 52.9°(0.1), 54.3°(0.2), 82.9°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86155 | 11.29 5.92 6.53
90 90 90
Tc 0.250 0.030 0.239
Tc 0.250 0.470 0.239
Tc 0.750 0.530 0.761
Tc 0.750 0.970 0.761
Br 0.750 0.750 0.093
Br 0.100 0.750 0.089
Br 0.400 0.750 0.089
Br 0.083 0.250 0.404
Br 0.417 0.250 0.404
Br 0.750 0.250 0.460
Br 0.250 0.750 0.540
Br 0.583 0.750 0.596
Br 0.917 0.750 0.596
Br 0.600 0.250 0.911
B... |
Below is a description of a material. | The chemical formula is: Ba2Hf7O16.
The XRD pattern shows main peaks at: 9.8°(0.09), 29.4°(1.0), 34.1°(0.43), 48.9°(0.27), 49.2°(0.24), 58.2°(0.29), 61.0°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-50399 | 6.45 9.77 6.45
109 60 109
Ba 0.334 0.002 0.334
Ba 0.666 0.998 0.666
Hf 0.000 0.000 0.000
Hf 0.247 0.650 0.517
Hf 0.114 0.350 0.753
Hf 0.483 0.350 0.114
Hf 0.517 0.650 0.886
Hf 0.886 0.650 0.247
Hf 0.753 0.350 0.483
O 0.850 0.588 0.591
O 0.854 0.412 0.150
O 0.960 0.864 0.216
O 0.688 0.864 0.960
O 0.409 0.412 0.854
O 0.5... |
Below is a description of a material. | The chemical formula is: Zr.
The XRD pattern shows main peaks at: 34.4°(1.0), 39.9°(0.5), 57.7°(0.33), 68.9°(0.37), 72.5°(0.1), 86.1°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-16081 | 3.20 3.20 3.20
60 60 60
Zr 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Na2SnO3.
The XRD pattern shows main peaks at: 17.2°(1.0), 18.4°(0.16), 21.3°(0.2), 28.5°(0.36), 32.4°(0.16), 33.4°(0.4), 34.0°(0.37), 39.1°(0.9), 55.8°(0.12), 56.5°(0.46), 67.0°(0.16), 70.1°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-49950 | 5.67 5.67 10.18
100 100 108
Na 0.504 0.007 0.009
Na 0.577 0.580 0.155
Na 0.671 0.174 0.344
Na 0.744 0.747 0.490
Na 0.254 0.257 0.509
Na 0.827 0.329 0.655
Na 0.421 0.424 0.844
Na 0.994 0.497 0.990
Sn 0.333 0.836 0.668
Sn 0.915 0.917 0.831
Sn 0.083 0.086 0.168
Sn 0.165 0.667 0.331
O 0.209 0.212 0.999
O 0.873 0.337 0.182
... |
Below is a description of a material. | The chemical formula is: TbHoCo4.
The XRD pattern shows main peaks at: 21.7°(0.15), 35.8°(0.61), 42.2°(1.0), 44.2°(0.14), 64.3°(0.22), 68.7°(0.29), 75.8°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-107738 | 5.02 5.02 5.02
60 60 60
Tb 0.250 0.250 0.250
Ho 0.000 0.000 0.000
Co 0.125 0.625 0.625
Co 0.625 0.125 0.625
Co 0.625 0.625 0.125
Co 0.625 0.625 0.625 |
Below is a description of a material. | The chemical formula is: MgSn3.
The XRD pattern shows main peaks at: 18.0°(0.07), 21.2°(0.18), 32.9°(1.0), 36.5°(0.19), 38.9°(0.31), 44.8°(0.05), 54.4°(0.26), 56.2°(0.11), 66.7°(0.29), 68.9°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90769 | 4.63 4.63 9.85
90 90 90
Mg 0.000 0.000 0.000
Mg 0.500 0.500 0.500
Sn 0.500 0.500 0.000
Sn 0.500 0.000 0.250
Sn 0.000 0.500 0.250
Sn 0.000 0.000 0.500
Sn 0.000 0.500 0.750
Sn 0.500 0.000 0.750 |
Below is a description of a material. | The chemical formula is: VO2.
The XRD pattern shows main peaks at: 18.8°(0.11), 20.7°(0.14), 23.0°(1.0), 27.6°(0.42), 28.2°(0.56), 36.3°(0.07), 38.2°(0.12), 38.7°(0.65), 47.5°(0.41), 48.3°(0.32), 53.1°(0.1), 56.4°(0.16), 57.3°(0.12), 58.1°(0.08), 62.2°(0.17), 63.5°(0.1), 65.0°(0.08), 69.5°(0.09), 70.6°(0.09), 81.8°(0.0... | JVASP-42541 | 5.27 5.34 7.20
80 110 118
V 0.001 0.011 0.009
V 0.792 0.500 0.615
V 0.608 0.501 0.180
V 0.200 0.500 0.397
V 0.399 -0.010 0.786
O 0.390 0.307 0.613
O 0.827 0.219 0.809
O 0.414 0.200 0.004
O 0.788 0.311 0.409
O 0.149 0.261 0.205
O 0.986 0.801 0.791
O 0.010 0.694 0.182
O 0.250 0.740 0.590
O 0.573 0.781 0.986
O 0.613 0.690... |
Below is a description of a material. | The chemical formula is: BaAl3P2H2O14.
The XRD pattern shows main peaks at: 14.8°(0.34), 16.0°(1.0), 24.0°(0.21), 25.0°(0.46), 27.6°(0.26), 28.2°(0.73), 29.3°(0.4), 31.1°(0.25), 32.2°(0.15), 32.9°(0.08), 36.3°(0.27), 36.7°(0.22), 38.9°(0.07), 39.8°(0.27), 41.5°(0.11), 44.0°(0.12), 49.2°(0.18), 49.9°(0.21), 51.3°(0.17),... | JVASP-88522 | 7.18 7.18 7.45
61 118 126
Ba 0.001 -0.001 0.001
Al 0.001 0.999 0.501
Al 0.501 0.999 0.501
Al 0.001 0.499 0.501
P 0.277 0.723 0.882
P 0.724 0.276 0.120
H 0.327 0.673 0.348
H 0.675 0.325 0.654
O 0.025 0.215 0.593
O 0.785 0.975 0.593
O 0.688 0.312 0.534
O 0.313 0.687 0.468
O 0.882 0.500 0.210
O 0.500 0.118 0.210
O 0.134 0... |
Below is a description of a material. | The chemical formula is: PH2NO2.
The XRD pattern shows main peaks at: 20.3°(0.06), 23.8°(0.82), 27.3°(1.0), 30.3°(0.73), 31.4°(0.37), 32.8°(0.31), 38.8°(0.08), 40.1°(0.09), 44.0°(0.28), 48.6°(0.22), 53.6°(0.23), 56.2°(0.13), 57.2°(0.13), 58.4°(0.13), 63.0°(0.09), 68.2°(0.1), 69.1°(0.1), 80.2°(0.09), 83.4°(0.07).
Genera... | JVASP-85786 | 4.00 5.76 5.76
81 90 90
P 0.578 0.750 0.750
P 0.422 0.250 0.250
H 0.646 0.104 0.396
H 0.354 0.604 0.896
H 0.354 0.896 0.604
H 0.646 0.396 0.104
N 0.000 0.750 0.250
N 0.000 0.250 0.750
O 0.783 0.602 0.602
O 0.217 0.398 0.398
O 0.217 0.102 0.102
O 0.783 0.898 0.898 |
Below is a description of a material. | The chemical formula is: AsClF8.
The XRD pattern shows main peaks at: 16.4°(0.68), 19.8°(0.08), 21.9°(1.0), 22.9°(0.41), 23.7°(0.54), 24.2°(0.2), 29.3°(0.6), 30.5°(0.39), 35.5°(0.16), 36.9°(0.07), 44.4°(0.37), 46.9°(0.09), 49.7°(0.09), 50.6°(0.11), 51.3°(0.1), 51.7°(0.27), 55.8°(0.12), 59.5°(0.14), 73.0°(0.12).
Generat... | JVASP-98719 | 5.63 5.63 9.93
71 71 87
As 0.500 0.500 0.500
As 0.000 0.000 0.000
Cl 0.401 0.099 0.250
Cl 0.599 0.901 0.750
F 0.725 0.395 0.367
F 0.105 0.775 0.133
F 0.275 0.605 0.633
F 0.895 0.225 0.867
F 0.370 0.685 0.355
F 0.815 0.130 0.145
F 0.103 0.081 0.336
F 0.297 0.244 0.536
F 0.256 0.203 0.964
F 0.703 0.756 0.464
F 0.744 0.79... |
Below is a description of a material. | The chemical formula is: Li4Mn5O10.
The XRD pattern shows main peaks at: 18.4°(1.0), 37.2°(0.34), 38.8°(0.09), 44.7°(0.49), 48.7°(0.08), 58.5°(0.08), 63.9°(0.11), 66.1°(0.17), 69.2°(0.09), 83.3°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-48233 | 5.09 4.90 7.48
109 71 99
Li 0.487 0.887 0.295
Li 0.487 0.288 0.099
Li 0.485 0.506 0.526
Li 0.485 0.105 0.722
Mn 0.984 -0.010 0.009
Mn -0.010 0.594 0.209
Mn 0.983 0.799 0.612
Mn 0.986 0.196 0.411
Mn 0.989 0.403 0.812
O 0.207 0.750 0.763
O 0.768 0.445 0.652
O 0.214 0.546 0.367
O 0.760 0.246 0.255
O 0.766 0.643 0.058
O 0.... |
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: Sr2CoO3.
The XRD pattern shows main peaks at: 25.0°(0.05), 31.4°(1.0), 35.7°(0.81), 37.8°(0.31), 51.3°(0.26), 53.0°(0.41), 61.4°(0.31), 64.3°(0.13), 65.5°(0.22), 75.5°(0.07), 84.1°(0.07), 86.5°(0.13), 87.7°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-85714 | 3.56 3.56 7.57
76 103 89
Sr 0.658 0.342 0.816
Sr 0.342 0.658 0.184
Co -0.000 0.000 0.500
O 0.500 0.500 0.500
O 0.146 0.854 0.793
O 0.854 0.146 0.207 |
Below is a description of a material. | The chemical formula is: Ho5CoSb2.
The XRD pattern shows main peaks at: 27.7°(0.18), 31.7°(1.0), 32.4°(0.62), 33.0°(0.09), 34.3°(0.3), 35.3°(0.19), 36.2°(0.17), 37.6°(0.08), 39.1°(0.09), 41.5°(0.25), 43.2°(0.06), 44.5°(0.08), 53.2°(0.15), 55.6°(0.06), 56.1°(0.09), 57.4°(0.07), 63.8°(0.07), 65.3°(0.06).
Generate atomic ... | JVASP-98039 | 7.81 8.70 12.07
90 90 90
Ho 0.154 0.750 0.797
Ho 0.322 0.462 0.565
Ho 0.822 0.538 0.935
Ho 0.678 0.962 0.435
Ho 0.178 0.038 0.065
Ho 0.178 0.462 0.065
Ho 0.322 0.038 0.565
Ho 0.822 0.962 0.935
Ho 0.879 0.750 0.193
Ho 0.379 0.250 0.307
Ho 0.678 0.538 0.435
Ho 0.621 0.750 0.693
Ho 0.048 0.750 0.502
Ho 0.548 0.250 0.998
H... |
Below is a description of a material. | The chemical formula is: K2FeCuC6N6.
The XRD pattern shows main peaks at: 17.0°(0.27), 18.2°(0.55), 24.4°(1.0), 25.6°(0.99), 26.1°(0.35), 27.9°(0.06), 34.4°(0.34), 36.9°(0.6), 37.7°(0.09), 41.9°(0.11), 43.7°(0.39), 45.0°(0.15), 45.9°(0.17), 50.0°(0.13), 52.7°(0.14), 53.6°(0.1), 55.3°(0.09), 57.1°(0.11), 58.7°(0.14), 60... | JVASP-85366 | 6.96 6.97 6.97
58 63 63
K 0.711 0.756 0.756
K 0.289 0.244 0.244
Fe -0.000 -0.000 -0.000
Cu 0.500 0.500 0.500
C 0.091 0.823 0.823
C 0.909 0.177 0.177
C 0.220 0.779 0.154
C 0.780 0.845 0.221
C 0.780 0.221 0.845
C 0.219 0.155 0.779
N 0.629 0.356 0.766
N 0.854 0.286 0.286
N 0.370 0.235 0.645
N 0.630 0.765 0.355
N 0.146 0.7... |
Below is a description of a material. | The chemical formula is: TlCuHCO4.
The XRD pattern shows main peaks at: 9.3°(0.22), 16.1°(0.54), 23.8°(1.0), 28.1°(0.29), 28.8°(0.55), 29.4°(0.14), 30.9°(0.28), 31.8°(0.67), 32.6°(0.52), 35.1°(0.51), 40.7°(0.18), 46.2°(0.15), 48.9°(0.22), 50.2°(0.22), 51.5°(0.42), 61.0°(0.07).
Generate atomic structure description with... | JVASP-98935 | 10.99 10.99 6.07
90 90 120
Tl 0.868 0.721 0.250
Tl 0.853 0.132 0.250
Tl 0.279 0.147 0.250
Tl 0.132 0.279 0.750
Tl 0.147 0.868 0.750
Tl 0.721 0.853 0.750
Cu 0.500 0.000 0.000
Cu 0.000 0.500 0.000
Cu 0.500 0.500 0.000
Cu 0.000 0.500 0.500
Cu 0.500 0.500 0.500
Cu 0.500 0.000 0.500
H 0.803 0.404 0.250
H 0.600 0.197 0.250
H... |
Below is a description of a material. | The chemical formula is: LiCoOF2.
The XRD pattern shows main peaks at: 23.5°(1.0), 26.6°(0.41), 32.3°(0.23), 34.6°(0.44), 36.8°(0.11), 40.2°(0.26), 44.1°(0.24), 48.0°(0.23), 52.5°(0.2), 54.1°(0.16), 54.7°(0.07), 55.6°(0.1), 57.6°(0.07), 58.8°(0.15), 62.0°(0.13), 63.4°(0.18), 66.3°(0.06), 67.7°(0.07), 73.0°(0.05).
Gener... | JVASP-42722 | 4.92 4.92 5.24
96 113 116
Li 0.879 0.420 0.346
Li 0.927 0.968 0.846
Co 0.476 0.740 0.218
Co 0.479 0.243 0.718
O 0.389 0.376 0.992
O 0.617 0.104 0.492
F 0.659 0.015 0.004
F 0.979 0.640 0.972
F 0.333 0.494 0.472
F 0.990 0.845 0.504 |
Below is a description of a material. | The chemical formula is: Na2BiO3.
The XRD pattern shows main peaks at: 16.5°(1.0), 17.3°(0.15), 20.2°(0.2), 27.0°(0.32), 27.7°(0.09), 30.9°(0.2), 32.1°(0.45), 34.6°(0.14), 37.3°(0.46), 53.6°(0.32), 67.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-42222 | 5.92 5.92 10.81
100 100 110
Na 0.504 0.005 0.006
Na 0.580 0.580 0.157
Na 0.670 0.171 0.338
Na 0.748 0.749 0.494
Na 0.254 0.255 0.506
Na 0.830 0.330 0.657
Na 0.420 0.421 0.838
Na 0.998 0.499 0.994
Bi 0.335 0.835 0.666
Bi 0.917 0.917 0.832
Bi 0.084 0.085 0.166
Bi 0.167 0.668 0.332
O 0.785 0.780 0.012
O 0.308 0.861 0.170
... |
Below is a description of a material. | The chemical formula is: MgPbO3.
The XRD pattern shows main peaks at: 22.2°(0.67), 31.6°(1.0), 38.9°(0.44), 45.3°(0.3), 51.0°(0.3), 56.2°(0.42), 65.9°(0.2), 70.5°(0.17), 74.9°(0.18), 79.3°(0.16), 83.6°(0.07), 87.8°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38614 | 4.01 4.01 4.01
90 90 90
Mg 0.500 0.500 0.500
Pb 0.000 0.000 0.000
O 0.500 0.500 0.000
O 0.500 0.000 0.500
O 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: MoBr3.
The XRD pattern shows main peaks at: 15.2°(0.81), 30.8°(1.0), 31.5°(0.12), 35.1°(0.11), 41.0°(0.06), 41.6°(0.41), 44.5°(0.07), 46.6°(0.28), 52.5°(0.1), 55.6°(0.2), 56.7°(0.07), 57.3°(0.07), 84.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-22722 | 6.77 11.64 5.69
90 90 90
Mo 0.264 0.250 0.046
Mo 0.264 0.250 0.454
Mo 0.736 0.750 0.546
Mo 0.736 0.750 0.954
Br 0.093 0.077 0.250
Br 0.607 0.250 0.250
Br 0.093 0.423 0.250
Br 0.584 0.597 0.250
Br 0.040 0.750 0.250
Br 0.584 0.903 0.250
Br 0.416 0.097 0.750
Br 0.960 0.250 0.750
Br 0.416 0.403 0.750
Br 0.907 0.577 0.750
B... |
Below is a description of a material. | The chemical formula is: K2Ga3.
The XRD pattern shows main peaks at: 12.2°(0.67), 15.6°(0.77), 24.5°(0.1), 29.0°(0.59), 32.1°(1.0), 33.1°(0.07), 37.0°(0.09), 37.6°(0.66), 43.4°(0.42), 44.6°(0.27), 48.7°(0.31), 50.1°(0.15), 60.1°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-86679 | 6.16 6.16 8.48
111 111 90
K 0.390 0.390 0.781
K 0.250 0.750 0.500
K 0.610 0.610 0.219
K 0.750 0.250 0.500
Ga 0.000 0.295 -0.000
Ga 0.143 0.143 0.286
Ga 0.295 0.000 -0.000
Ga -0.000 0.705 0.000
Ga 0.857 0.857 0.714
Ga 0.705 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4SnSe.
The XRD pattern shows main peaks at: 15.6°(0.14), 25.7°(0.18), 30.2°(1.0), 31.6°(0.49), 36.6°(0.09), 45.3°(0.07), 48.2°(0.35), 52.8°(0.3), 62.0°(0.13), 62.8°(0.21), 74.2°(0.23), 85.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64133 | 6.94 6.94 6.94
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
Sn 0.000 0.000 0.000
Se 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: ErAlCu.
The XRD pattern shows main peaks at: 14.6°(0.14), 22.3°(0.32), 25.5°(0.41), 29.5°(0.34), 34.1°(0.99), 37.3°(1.0), 39.4°(0.33), 45.0°(0.19), 45.6°(0.27), 52.9°(0.11), 54.7°(0.27), 55.2°(0.12), 59.8°(0.38), 61.8°(0.17), 65.9°(0.12), 72.1°(0.21), 73.9°(0.21), 76.8°(0.11), 78.7°(0.12), 83.5... | JVASP-90169 | 3.98 6.98 6.98
120 90 90
Er 0.500 0.585 -0.000
Er 0.500 0.415 0.415
Er 0.500 1.000 0.585
Al 0.000 0.238 0.000
Al 0.000 0.762 0.762
Al 0.000 1.000 0.238
Cu 0.000 0.333 0.667
Cu 0.000 0.667 0.333
Cu 0.500 1.000 -0.000 |
Below is a description of a material. | The chemical formula is: MgBe2Mo.
The XRD pattern shows main peaks at: 21.7°(0.28), 27.4°(1.0), 35.9°(0.14), 41.8°(0.33), 42.3°(0.68), 44.2°(0.14), 51.6°(0.18), 56.6°(0.08), 58.2°(0.07), 59.4°(0.22), 62.5°(0.09), 68.5°(0.15), 70.3°(0.14), 76.0°(0.06), 80.1°(0.12), 85.2°(0.08).
Generate atomic structure description with... | JVASP-64910 | 4.80 4.80 4.80
136 136 62
Mg 0.500 0.500 0.000
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500
Mo 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: Ba4TePd.
The XRD pattern shows main peaks at: 15.7°(0.08), 25.7°(0.24), 30.2°(1.0), 31.6°(0.48), 36.7°(0.07), 45.3°(0.1), 48.2°(0.36), 52.8°(0.33), 62.1°(0.13), 62.9°(0.2), 72.1°(0.05), 74.3°(0.23), 78.0°(0.05), 85.9°(0.07).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-63917 | 6.93 6.93 6.93
60 60 60
Ba 0.124 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.124 0.625
Ba 0.625 0.625 0.124
Te 0.000 0.000 0.000
Pd 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Al2Au.
The XRD pattern shows main peaks at: 25.5°(1.0), 29.5°(0.29), 42.2°(0.68), 49.9°(0.5), 52.3°(0.08), 61.2°(0.11), 67.4°(0.21), 77.1°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14998 | 4.28 4.28 4.28
59 60 60
Al 0.750 0.750 0.750
Al 0.250 0.250 0.250
Au 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Si2Ni6B.
The XRD pattern shows main peaks at: 29.2°(0.13), 35.3°(0.11), 43.0°(1.0), 45.3°(0.59), 46.4°(0.34), 51.8°(0.2), 55.8°(0.14), 64.2°(0.11), 72.1°(0.12), 79.6°(0.08), 82.1°(0.17), 86.9°(0.24).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15432 | 6.12 6.12 2.90
90 90 120
Si 0.333 0.667 0.000
Si 0.667 0.333 0.000
Ni 0.756 0.756 0.000
Ni -0.000 0.244 0.000
Ni 0.390 0.390 0.500
Ni -0.000 0.610 0.500
Ni 0.244 -0.000 0.000
Ni 0.610 -0.000 0.500
B 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: VCu3Se4.
The XRD pattern shows main peaks at: 15.8°(0.41), 27.6°(0.99), 35.8°(0.14), 45.8°(1.0), 48.7°(0.08), 54.3°(0.45), 59.5°(0.05), 66.8°(0.14), 73.7°(0.17), 84.7°(0.3).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-3489 | 5.60 5.60 5.60
90 90 90
V 0.000 0.000 0.000
Cu 0.000 0.500 0.000
Cu 0.000 0.000 0.500
Cu 0.500 0.000 0.000
Se 0.245 0.245 0.245
Se 0.755 0.755 0.245
Se 0.245 0.755 0.755
Se 0.755 0.245 0.755 |
Below is a description of a material. | The chemical formula is: H9BrO4.
The XRD pattern shows main peaks at: 14.6°(0.89), 16.5°(1.0), 24.5°(0.3), 24.9°(0.85), 25.8°(0.24), 26.6°(0.67), 27.0°(0.93), 27.7°(0.43), 28.0°(0.21), 29.4°(0.82), 29.8°(0.75), 30.9°(0.27), 32.6°(0.59), 33.8°(0.5), 34.2°(0.26), 38.1°(0.51), 40.1°(0.29), 40.4°(0.28), 41.0°(0.28), 44.5°(... | JVASP-97503 | 6.60 12.14 7.70
90 116 90
H 0.416 0.342 -0.003
H 0.557 0.449 0.550
H 0.301 0.329 0.566
H 0.443 0.949 0.450
H 0.698 0.829 0.434
H 0.454 0.570 0.894
H 0.403 0.535 0.666
H 0.342 0.666 0.711
H 0.658 0.166 0.290
H 0.597 0.035 0.334
H 0.036 0.458 0.046
H 0.290 0.455 0.385
H 0.912 0.459 0.180
H 0.088 -0.041 0.820
H -0.037 -0.... |
Below is a description of a material. | The chemical formula is: MoW3Se4S4.
The XRD pattern shows main peaks at: 2.6°(1.0), 5.1°(0.13), 12.8°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28964 | 3.26 3.26 34.59
89 90 119
Mo 0.667 0.333 0.279
W 0.333 0.667 0.093
W 0.333 0.667 0.472
W 0.667 0.333 0.658
Se 0.333 0.667 0.328
Se 0.667 0.333 0.423
Se 0.667 0.333 0.521
Se 0.333 0.667 0.230
S 0.333 0.666 0.703
S 0.667 0.334 0.048
S 0.667 0.334 0.138
S 0.333 0.666 0.613 |
Below is a description of a material. | The chemical formula is: Se.
The XRD pattern shows main peaks at: 31.5°(1.0), 45.1°(0.69), 56.1°(0.24), 65.7°(0.11), 74.7°(0.32), 83.3°(0.24).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14915 | 2.84 2.84 2.84
90 90 90
Se 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4CoSn.
The XRD pattern shows main peaks at: 15.6°(0.2), 25.6°(0.16), 30.1°(1.0), 31.5°(0.5), 36.5°(0.11), 39.9°(0.06), 45.1°(0.07), 48.0°(0.36), 52.6°(0.3), 61.8°(0.12), 62.5°(0.2), 73.9°(0.23), 77.5°(0.05), 85.3°(0.07).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-64008 | 6.97 6.97 6.97
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
Co 0.250 0.250 0.250
Sn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ti2InCo.
The XRD pattern shows main peaks at: 24.4°(0.16), 28.2°(0.05), 40.3°(1.0), 47.7°(0.08), 58.3°(0.15), 73.3°(0.3), 87.1°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37046 | 4.47 4.47 4.47
60 60 60
Ti 0.000 0.000 0.000
Ti 0.750 0.750 0.750
In 0.250 0.250 0.250
Co 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: CaNi3P4O14.
The XRD pattern shows main peaks at: 13.0°(0.33), 17.6°(0.23), 20.3°(0.21), 23.4°(0.22), 27.0°(0.15), 28.1°(0.19), 29.0°(0.47), 30.5°(1.0), 32.9°(0.16), 33.8°(0.31), 34.3°(0.24), 35.5°(0.11), 37.2°(0.33), 42.0°(0.1), 45.0°(0.13), 47.6°(0.15), 49.7°(0.19), 52.3°(0.13), 55.4°(0.19), 6... | JVASP-87905 | 7.33 7.60 9.43
90 111 90
Ca 0.500 0.000 0.000
Ca 0.500 0.500 0.500
Ni -0.000 0.500 0.500
Ni 0.184 0.872 0.525
Ni 0.000 0.000 0.000
Ni 0.816 0.128 0.475
Ni 0.184 0.628 0.025
Ni 0.816 0.372 0.975
P 0.595 0.068 0.703
P 0.405 0.932 0.297
P 0.595 0.432 0.203
P 0.405 0.568 0.797
P 0.120 0.295 0.809
P 0.120 0.205 0.309
P 0.88... |
Below is a description of a material. | The chemical formula is: ZnFeRh2.
The XRD pattern shows main peaks at: 29.7°(0.08), 42.5°(1.0), 61.7°(0.16), 77.9°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38764 | 4.25 4.25 4.25
59 59 59
Zn 0.750 0.750 0.750
Fe 0.250 0.250 0.250
Rh 0.500 0.500 0.500
Rh 0.000 1.000 -0.000 |
Below is a description of a material. | The chemical formula is: HeSiO2.
The XRD pattern shows main peaks at: 20.6°(0.41), 21.3°(1.0), 34.3°(0.23), 35.2°(0.24), 36.8°(0.09), 41.8°(0.05), 43.3°(0.08), 55.5°(0.1), 63.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-98448 | 9.12 5.10 10.45
90 126 90
He 0.610 0.750 0.071
He 0.390 0.250 0.429
He 0.390 0.250 0.929
He 0.610 0.750 0.571
He 0.109 0.250 0.070
He 0.891 0.750 0.430
He 0.891 0.750 0.930
He 0.109 0.250 0.570
Si 0.125 0.751 0.812
Si 0.125 0.749 0.312
Si 0.875 0.249 0.188
Si 0.875 0.251 0.688
Si 0.375 0.750 0.688
Si 0.375 0.750 0.188
... |
Below is a description of a material. | The chemical formula is: Ba3Ta6Si4O23.
The XRD pattern shows main peaks at: 11.2°(0.29), 11.7°(0.2), 19.4°(0.41), 22.7°(0.25), 23.5°(0.3), 25.4°(0.11), 26.1°(0.3), 29.8°(1.0), 30.6°(0.72), 32.7°(0.34), 38.3°(0.37), 45.8°(0.17), 48.0°(0.17), 50.1°(0.11), 52.1°(0.25), 56.1°(0.25), 57.6°(0.32), 58.7°(0.14), 68.5°(0.07).
G... | JVASP-88123 | 9.16 9.16 7.58
90 90 120
Ba 0.000 0.590 0.500
Ba 0.410 0.410 0.500
Ba 0.590 0.000 0.500
Ta 0.237 0.000 0.747
Ta -0.000 0.237 0.253
Ta 0.763 0.763 0.253
Ta 0.763 0.763 0.747
Ta 0.237 0.000 0.253
Ta -0.000 0.237 0.747
Si 0.333 0.667 0.212
Si 0.667 0.333 0.212
Si 0.667 0.333 0.788
Si 0.333 0.667 0.788
O 0.701 0.515 0.291
... |
Below is a description of a material. | The chemical formula is: Mg7Fe.
The XRD pattern shows main peaks at: 16.5°(0.15), 24.6°(0.06), 33.3°(0.24), 36.7°(0.24), 38.2°(1.0), 50.4°(0.15), 59.6°(0.16), 67.0°(0.17), 72.0°(0.17), 73.0°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-91891 | 6.21 6.21 4.90
90 90 120
Mg 0.167 0.834 0.250
Mg 0.666 0.333 0.250
Mg 0.666 0.834 0.250
Mg 0.325 0.175 0.750
Mg 0.325 0.649 0.750
Mg 0.851 0.175 0.750
Mg 0.833 0.667 0.750
Fe 0.167 0.333 0.250 |
Below is a description of a material. | The chemical formula is: Ba4ZnIn.
The XRD pattern shows main peaks at: 15.2°(0.18), 24.9°(0.18), 29.3°(1.0), 30.6°(0.58), 35.5°(0.11), 38.8°(0.05), 43.8°(0.08), 46.6°(0.4), 51.0°(0.37), 59.9°(0.14), 60.7°(0.23), 71.6°(0.25), 75.0°(0.05), 82.5°(0.08).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-64588 | 7.16 7.16 7.16
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
Zn 0.000 0.000 0.000
In 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: RbTlO3.
The XRD pattern shows main peaks at: 20.2°(0.27), 28.7°(1.0), 41.0°(0.31), 46.1°(0.14), 50.8°(0.43), 59.3°(0.21), 63.3°(0.07), 67.2°(0.21), 74.6°(0.07), 81.8°(0.25).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38283 | 4.41 4.41 4.41
90 90 90
Rb 0.000 0.000 0.000
Tl 0.500 0.500 0.500
O 0.500 0.500 0.000
O 0.500 0.000 0.500
O 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: TePdO3.
The XRD pattern shows main peaks at: 31.1°(1.0), 44.6°(0.33), 55.4°(0.42), 64.9°(0.19), 73.8°(0.16), 82.2°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-37407 | 4.06 4.06 4.06
90 90 90
Te 0.500 0.500 0.500
Pd 0.000 0.000 0.000
O 0.500 0.500 0.000
O 0.500 0.000 0.500
O 0.000 0.500 0.500 |
Below is a description of a material. | The chemical formula is: SeS.
The XRD pattern shows main peaks at: 28.4°(0.32), 32.9°(1.0), 47.2°(0.68), 55.9°(0.05), 58.7°(0.24), 68.9°(0.12), 78.5°(0.31), 87.7°(0.25).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14958 | 3.85 3.85 3.85
60 60 60
Se 0.500 0.500 0.500
S 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ta2Be2O5.
The XRD pattern shows main peaks at: 25.2°(1.0), 28.0°(0.32), 36.0°(0.35), 38.0°(0.82), 46.2°(0.57), 51.8°(0.24), 57.8°(0.08), 58.4°(0.21), 59.9°(0.16), 64.0°(0.15), 66.0°(0.33), 70.0°(0.14), 76.2°(0.08), 81.3°(0.11), 83.0°(0.07), 86.7°(0.13), 87.3°(0.07), 88.5°(0.08).
Generate atomic... | JVASP-37424 | 3.53 3.53 6.38
90 90 90
Ta 0.000 0.000 0.000
Ta 0.000 0.000 0.500
Be 0.500 0.500 0.747
Be 0.500 0.500 0.253
O 0.000 0.500 0.797
O 0.000 0.500 0.203
O 0.500 0.500 0.500
O 0.500 0.000 0.797
O 0.500 0.000 0.203 |
Below is a description of a material. | The chemical formula is: KHfO3.
The XRD pattern shows main peaks at: 21.4°(0.63), 30.4°(1.0), 43.5°(0.33), 48.9°(0.3), 54.0°(0.4), 63.2°(0.2), 67.5°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-36897 | 4.16 4.16 4.16
90 89 89
K 0.988 0.000 0.998
Hf 0.488 0.500 0.498
O 0.488 -0.000 0.498
O 0.988 0.500 0.498
O 0.488 0.500 0.998 |
Below is a description of a material. | The chemical formula is: MnO3.
The XRD pattern shows main peaks at: 25.1°(1.0), 29.3°(0.12), 32.8°(0.11), 39.0°(0.43), 41.1°(0.21), 44.6°(0.1), 49.3°(0.19), 51.6°(0.19), 54.1°(0.11), 60.5°(0.17), 62.7°(0.09), 66.9°(0.1), 68.8°(0.06), 70.2°(0.11), 70.9°(0.11), 74.5°(0.05), 89.2°(0.06).
Generate atomic structure descript... | JVASP-90431 | 4.70 4.70 4.70
99 120 109
Mn 0.000 0.500 0.500
Mn 0.000 0.000 0.000
O 0.799 0.750 0.549
O 0.201 0.250 0.451
O 0.500 0.121 0.121
O 0.000 0.379 0.879
O -0.000 0.621 0.121
O 0.500 0.879 0.879 |
Below is a description of a material. | The chemical formula is: Co3OF5.
The XRD pattern shows main peaks at: 26.8°(1.0), 35.2°(0.54), 38.3°(0.08), 40.2°(0.17), 43.0°(0.05), 53.0°(0.58), 55.3°(0.18), 62.5°(0.09), 67.2°(0.19), 80.1°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-48095 | 4.70 4.70 9.10
90 90 90
Co 0.780 0.021 0.000
Co 0.752 0.990 0.347
Co 0.752 0.990 0.653
Co 0.248 0.490 0.153
Co 0.248 0.490 0.847
Co 0.220 0.521 0.500
O 0.946 0.795 0.500
O 0.054 0.295 0.000
F 0.560 0.193 0.172
F 0.440 0.693 0.328
F 0.477 0.714 0.000
F 0.440 0.693 0.672
F 0.956 0.802 0.169
F 0.044 0.302 0.331
F 0.956 0.... |
Below is a description of a material. | The chemical formula is: TaSe2.
The XRD pattern shows main peaks at: 14.0°(0.66), 29.4°(0.12), 32.7°(1.0), 41.2°(0.66), 42.8°(0.06), 52.2°(0.27), 52.8°(0.22), 54.3°(0.13), 58.3°(0.06), 62.9°(0.14), 68.5°(0.14), 69.7°(0.1), 77.4°(0.07), 82.0°(0.15), 82.5°(0.08), 86.1°(0.13).
Generate atomic structure description with la... | JVASP-589 | 3.51 3.51 6.33
90 90 120
Ta 0.000 0.000 0.000
Se 0.667 0.333 0.739
Se 0.333 0.667 0.261 |
Below is a description of a material. | The chemical formula is: Ba4GeBi.
The XRD pattern shows main peaks at: 15.5°(0.09), 18.0°(0.06), 25.5°(0.27), 30.0°(1.0), 31.4°(0.37), 45.0°(0.11), 47.8°(0.33), 52.4°(0.31), 61.6°(0.12), 62.4°(0.15), 71.5°(0.06), 73.7°(0.22), 85.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-63969 | 6.99 6.99 6.99
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
Ge 0.000 0.000 0.000
Bi 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Rb6Si2O7.
The XRD pattern shows main peaks at: 21.5°(0.13), 25.3°(0.18), 27.3°(0.43), 28.2°(0.52), 29.7°(0.54), 30.6°(1.0), 31.8°(0.39), 32.3°(0.25), 33.3°(0.61), 33.7°(0.45), 34.2°(0.18), 37.4°(0.33), 38.2°(0.17), 41.1°(0.19), 42.4°(0.17), 51.6°(0.13), 52.3°(0.13), 55.1°(0.13), 56.4°(0.14), 58... | JVASP-98363 | 6.73 9.24 9.22
90 91 90
Rb 0.607 0.853 0.091
Rb 0.613 0.723 0.724
Rb 0.113 0.777 0.224
Rb 0.387 0.277 0.276
Rb 0.246 0.525 0.953
Rb 0.254 0.025 0.547
Rb 0.754 0.475 0.047
Rb 0.746 0.975 0.453
Rb 0.107 0.647 0.591
Rb 0.393 0.147 0.909
Rb 0.893 0.353 0.409
Rb 0.887 0.223 0.776
Si 0.958 0.132 0.125
Si 0.458 0.368 0.625
Si... |
Below is a description of a material. | The chemical formula is: H4N2O3.
The XRD pattern shows main peaks at: 18.4°(0.11), 20.0°(0.09), 23.3°(1.0), 23.8°(0.1), 27.8°(0.25), 31.3°(0.13), 34.2°(0.2), 37.2°(0.09), 37.6°(0.1), 40.3°(0.07), 47.0°(0.05), 49.0°(0.05), 50.2°(0.06), 51.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-98301 | 6.34 7.47 6.24
90 90 90
H 0.704 0.527 0.958
H 0.973 0.707 -0.036
H 0.668 0.221 0.440
H 0.790 0.512 0.707
H 0.027 0.293 0.464
H 0.210 0.488 0.207
H 0.332 0.779 0.940
H 0.168 0.279 0.940
H 0.290 -0.012 0.207
H 0.710 0.012 0.707
H 0.832 0.721 0.440
H 0.527 0.207 -0.036
H 0.204 -0.027 0.458
H 0.296 0.473 0.458
H 0.796 0.02... |
Below is a description of a material. | The chemical formula is: NbFeO4.
The XRD pattern shows main peaks at: 17.7°(0.05), 24.5°(1.0), 35.4°(0.15), 35.9°(0.2), 37.2°(0.21), 46.5°(0.25), 51.3°(0.18), 53.3°(0.2), 60.1°(0.16), 65.3°(0.09), 67.9°(0.07), 79.2°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-43030 | 5.72 5.72 5.72
140 140 57
Nb 0.000 0.000 0.000
Fe 0.750 0.250 0.500
O 0.539 0.039 0.500
O 0.203 0.203 1.000
O 0.961 0.461 0.500
O 0.797 0.797 0.000 |
Below is a description of a material. | The chemical formula is: Ba4HfTl.
The XRD pattern shows main peaks at: 25.2°(0.34), 29.6°(1.0), 30.9°(0.29), 44.3°(0.17), 47.2°(0.34), 51.6°(0.3), 58.3°(0.07), 60.6°(0.13), 61.4°(0.12), 70.3°(0.08), 72.5°(0.24), 83.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64462 | 7.08 7.08 7.08
60 60 60
Ba 0.125 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.125 0.625
Ba 0.625 0.625 0.125
Hf 0.250 0.250 0.250
Tl 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: SrLiCoF6.
The XRD pattern shows main peaks at: 13.4°(0.1), 19.9°(0.12), 21.5°(0.22), 22.0°(0.21), 22.3°(0.2), 26.1°(0.65), 26.9°(1.0), 33.5°(0.08), 34.5°(0.09), 35.6°(0.14), 39.5°(0.16), 40.1°(0.11), 41.0°(0.13), 43.8°(0.08), 44.8°(0.15), 49.1°(0.2), 50.3°(0.11), 51.2°(0.29), 56.5°(0.08), 62.5°... | JVASP-88159 | 5.21 8.66 10.25
90 91 90
Sr 0.253 0.284 0.500
Sr 0.747 0.784 -0.000
Sr 0.253 0.216 0.000
Sr 0.747 0.716 0.500
Li 0.284 0.919 0.740
Li 0.716 0.419 0.760
Li 0.716 0.081 0.260
Li 0.284 0.581 0.240
Co 0.783 0.418 0.252
Co 0.217 0.918 0.248
Co 0.783 0.082 0.752
Co 0.217 0.582 0.748
F 0.072 0.093 0.650
F 0.491 0.547 0.638
F ... |
Below is a description of a material. | The chemical formula is: VClO.
The XRD pattern shows main peaks at: 11.3°(1.0), 26.3°(0.73), 35.4°(0.69), 37.8°(0.23), 44.1°(0.14), 46.5°(0.07), 48.3°(0.17), 50.6°(0.32), 55.0°(0.11), 61.3°(0.24), 61.9°(0.1), 64.6°(0.06), 67.5°(0.06), 76.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-3753 | 3.34 3.77 7.81
90 90 90
V 0.500 0.000 0.617
V 0.000 0.500 0.383
Cl 0.500 0.500 0.168
Cl 0.000 0.000 0.832
O 0.000 0.000 0.451
O 0.500 0.500 0.549 |
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°(0.28), 36.6°(1.0), 38.3°(0.09), 44.5°(0.2), 55.3°(0.09), 58.9°(0.34), 64.8°(0.39), 76.7°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-87334 | 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: Nd4Ge3S12.
The XRD pattern shows main peaks at: 15.8°(0.12), 17.8°(0.26), 22.9°(0.12), 24.3°(1.0), 25.7°(0.2), 26.3°(0.41), 30.9°(0.15), 32.3°(0.4), 34.9°(0.39), 36.1°(0.21), 37.0°(0.3).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-97633 | 11.52 11.52 11.52
114 114 114
Nd 0.476 0.938 0.714
Nd 0.976 0.214 0.438
Nd 0.999 0.999 0.999
Nd 0.214 0.438 0.976
Nd 0.714 0.476 0.938
Nd 0.938 0.714 0.476
Nd 0.438 0.976 0.214
Nd 0.499 0.499 0.499
Ge 0.144 0.969 0.356
Ge 0.856 0.469 0.644
Ge 0.969 0.356 0.144
Ge 0.644 0.856 0.469
Ge 0.469 0.644 0.856
Ge 0.356 0.144 0.... |
Below is a description of a material. | The chemical formula is: SmInNi.
The XRD pattern shows main peaks at: 27.5°(0.08), 33.2°(1.0), 36.1°(0.84), 36.6°(0.6), 41.7°(0.21), 46.8°(0.21), 56.3°(0.23), 60.9°(0.28), 64.5°(0.12), 67.4°(0.26), 78.2°(0.09), 79.9°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-89905 | 3.88 7.49 7.49
119 90 90
Sm 0.500 0.588 -0.000
Sm 0.500 0.412 0.412
Sm 0.500 1.000 0.588
In 0.000 0.251 -0.000
In 0.000 0.749 0.749
In 0.000 1.000 0.251
Ni 0.000 0.333 0.667
Ni 0.000 0.667 0.333
Ni 0.500 -0.000 0.000 |
Below is a description of a material. | The chemical formula is: PuTaC2.
The XRD pattern shows main peaks at: 31.8°(0.37), 33.3°(1.0), 38.2°(0.84), 54.2°(0.29), 56.1°(0.27), 64.2°(0.16), 66.0°(0.29), 66.8°(0.13), 69.9°(0.14), 81.8°(0.1), 88.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-107743 | 5.94 5.94 5.94
32 32 32
Pu 0.000 0.000 0.000
Ta 0.500 0.500 0.500
C 0.241 0.241 0.241
C 0.759 0.759 0.759 |
Below is a description of a material. | The chemical formula is: Nb5As4Pd4.
The XRD pattern shows main peaks at: 33.8°(0.08), 34.5°(0.18), 37.9°(0.14), 38.6°(1.0), 42.3°(0.25), 43.5°(0.23), 47.5°(0.21), 61.8°(0.05), 66.3°(0.12), 68.9°(0.15), 82.3°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86978 | 3.83 7.74 7.74
86 75 75
Nb 0.383 0.306 0.929
Nb 0.617 0.694 0.071
Nb 0.000 0.000 0.000
Nb 0.689 0.929 0.694
Nb 0.311 0.071 0.306
As 0.932 0.824 0.312
As 0.068 0.176 0.688
As 0.244 0.688 0.824
As 0.756 0.312 0.176
Pd 0.596 0.293 0.514
Pd 0.110 0.486 0.293
Pd 0.404 0.707 0.486
Pd 0.890 0.514 0.707 |
Below is a description of a material. | The chemical formula is: BaH4O6.
The XRD pattern shows main peaks at: 14.8°(0.6), 18.5°(0.38), 19.3°(0.9), 21.2°(1.0), 23.2°(0.56), 27.7°(0.22), 29.9°(0.21), 30.4°(0.57), 31.8°(0.28), 32.8°(0.39), 34.2°(0.69), 37.6°(0.44), 38.7°(0.2), 39.2°(0.23), 40.2°(0.43), 40.6°(0.33), 42.6°(0.28), 43.4°(0.21), 45.6°(0.24), 46.2°(0... | JVASP-97506 | 6.14 6.14 6.49
85 94 77
Ba 0.811 0.811 0.750
Ba 0.172 0.172 0.250
H 0.406 0.435 -0.050
H 0.349 0.665 0.042
H 0.435 0.406 0.550
H 0.665 0.349 0.458
H 0.024 0.328 0.694
H 0.328 0.024 0.806
H 0.952 0.664 0.292
H 0.664 0.952 0.208
O 0.432 0.080 0.911
O 0.080 0.432 0.589
O 0.390 0.779 0.560
O 0.779 0.390 0.940
O 0.534 0.284... |
Below is a description of a material. | The chemical formula is: FeAgSe2.
The XRD pattern shows main peaks at: 26.9°(1.0), 35.0°(0.08), 43.4°(0.23), 45.3°(0.47), 51.9°(0.27), 55.1°(0.13), 63.1°(0.07), 69.9°(0.05), 72.7°(0.1), 81.1°(0.13), 85.0°(0.05), 86.0°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90438 | 5.89 6.86 5.89
115 90 115
Fe 0.750 0.500 0.250
Fe 0.500 0.000 0.500
Ag 0.250 0.500 0.750
Ag 0.000 0.000 0.000
Se 0.125 0.750 0.164
Se 0.625 0.750 0.586
Se 0.414 0.250 0.875
Se 0.836 0.250 0.375 |
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