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: TcPt3.
The XRD pattern shows main peaks at: 25.4°(0.06), 39.6°(1.0), 45.5°(0.17), 46.4°(0.34), 67.0°(0.24), 67.8°(0.11), 80.0°(0.13), 81.5°(0.26), 85.4°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-38993 | 4.86 4.86 4.86
132 132 69
Tc 0.000 0.000 0.000
Pt 0.750 0.250 0.500
Pt 0.250 0.750 0.500
Pt 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Be2MoRh.
The XRD pattern shows main peaks at: 29.8°(0.62), 32.4°(0.97), 44.6°(1.0), 46.5°(0.45), 56.2°(0.4), 61.9°(0.08), 67.9°(0.14), 71.6°(0.2), 75.9°(0.14), 77.2°(0.14), 80.8°(0.17), 84.9°(0.3).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-68882 | 2.76 2.76 6.00
90 90 90
Be 0.000 0.000 0.712
Be 0.000 0.000 0.288
Mo 0.500 0.500 0.000
Rh 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ba3SrSn4O12.
The XRD pattern shows main peaks at: 30.4°(1.0), 43.6°(0.34), 54.1°(0.3), 63.3°(0.16), 71.9°(0.1), 88.0°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-146061 | 4.15 5.88 11.74
90 90 90
Ba 0.500 0.000 0.248
Ba 0.500 0.500 0.500
Ba 0.500 0.000 0.752
Sr 0.500 0.500 0.000
Sn 0.000 0.000 0.500
Sn 0.000 0.500 0.752
Sn 0.000 0.000 0.000
Sn 0.000 0.500 0.248
O 0.500 0.500 0.756
O 0.500 0.000 0.500
O 0.000 0.745 0.122
O 0.000 0.255 0.878
O 0.000 0.750 0.626
O 0.000 0.745 0.878
O 0.000... |
Below is a description of a material. | The chemical formula is: AlCu3.
The XRD pattern shows main peaks at: 16.3°(0.1), 21.5°(0.07), 34.8°(0.11), 43.2°(1.0), 43.7°(1.0), 57.0°(0.09), 63.2°(0.25), 73.4°(0.07), 79.9°(0.18), 89.5°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-151729 | 2.58 7.18 8.27
90 90 90
Al 0.000 0.000 0.000
Al 0.500 0.320 0.500
Al 0.500 0.680 0.500
Cu 0.000 0.000 0.500
Cu 0.500 0.337 0.000
Cu 0.500 0.663 0.000
Cu 0.000 0.500 0.744
Cu 0.000 0.500 0.256
Cu 0.500 0.834 0.755
Cu 0.500 0.166 0.245
Cu 0.500 0.834 0.245
Cu 0.500 0.166 0.755 |
Below is a description of a material. | The chemical formula is: Nb3CuTe4.
The XRD pattern shows main peaks at: 10.3°(0.09), 27.2°(0.38), 29.2°(0.29), 31.1°(0.52), 34.4°(1.0), 37.6°(0.46), 41.8°(0.6), 42.9°(0.1), 50.7°(0.21), 52.8°(0.11), 57.3°(0.18), 63.6°(0.1), 69.6°(0.09), 71.2°(0.11), 76.0°(0.11), 81.2°(0.07).
Generate atomic structure description with l... | JVASP-154447 | 9.95 9.95 4.35
90 90 119
Nb 0.133 0.633 0.250
Nb 0.367 0.500 0.250
Nb 0.500 0.867 0.250
Nb 0.867 0.367 0.750
Nb 0.633 0.500 0.750
Nb 0.500 0.133 0.750
Cu 0.000 0.000 0.000
Cu 0.000 0.000 0.500
Te 0.667 0.333 0.250
Te 0.333 0.667 0.750
Te 0.286 0.971 0.250
Te 0.029 0.315 0.250
Te 0.685 0.714 0.250
Te 0.714 0.029 0.750
T... |
Below is a description of a material. | The chemical formula is: SbRh2.
The XRD pattern shows main peaks at: 34.4°(0.27), 36.9°(0.21), 37.4°(0.65), 38.0°(0.26), 39.1°(0.9), 39.9°(1.0), 43.0°(0.74), 45.9°(0.28), 51.0°(0.1), 52.1°(0.15), 55.4°(0.1), 57.9°(0.12), 58.7°(0.15), 64.7°(0.27), 69.8°(0.13), 70.9°(0.1), 72.3°(0.1), 76.2°(0.18), 76.6°(0.15), 80.9°(0.13... | JVASP-151222 | 4.21 5.85 8.05
90 90 90
Sb 0.250 0.284 0.892
Sb 0.750 0.216 0.392
Sb 0.750 0.716 0.108
Sb 0.250 0.784 0.608
Rh 0.250 0.842 0.930
Rh 0.750 0.658 0.430
Rh 0.750 0.158 0.070
Rh 0.250 0.342 0.570
Rh 0.250 0.959 0.300
Rh 0.750 0.541 0.800
Rh 0.750 0.041 0.700
Rh 0.250 0.459 0.200 |
Below is a description of a material. | The chemical formula is: Rb2CdO2.
The XRD pattern shows main peaks at: 16.2°(0.17), 16.8°(0.14), 26.0°(0.12), 27.9°(0.13), 28.9°(1.0), 29.4°(0.31), 31.3°(0.36), 32.5°(0.72), 35.9°(0.3), 39.5°(0.09), 40.0°(0.1), 40.8°(0.09), 43.7°(0.15), 44.6°(0.2), 48.2°(0.14), 52.2°(0.22), 54.0°(0.2), 60.7°(0.16), 62.5°(0.09), 63.4°(0... | JVASP-13380 | 6.35 6.39 10.57
90 90 90
Rb 0.397 0.108 0.344
Rb 0.603 0.392 0.844
Rb 0.897 0.892 0.344
Rb 0.103 0.608 0.844
Rb 0.603 0.892 0.656
Rb 0.397 0.608 0.156
Rb 0.897 0.392 0.156
Rb 0.103 0.108 0.656
Cd 0.250 0.040 0.000
Cd 0.750 0.960 0.000
Cd 0.250 0.540 0.500
Cd 0.750 0.460 0.500
O 0.519 0.191 0.096
O 0.019 0.809 0.096
O 0... |
Below is a description of a material. | The chemical formula is: InGeCl.
The XRD pattern shows main peaks at: 10.9°(0.18), 21.9°(0.23), 28.3°(1.0), 30.4°(0.07), 33.1°(0.28), 36.1°(0.26), 40.5°(0.38), 44.1°(0.48), 46.5°(0.13), 53.3°(0.27), 58.6°(0.12), 64.6°(0.1), 66.3°(0.16), 69.0°(0.12), 70.8°(0.07), 72.0°(0.07), 76.2°(0.18).
Generate atomic structure descr... | JVASP-120083 | 3.15 3.15 8.12
90 90 90
In 0.000 0.000 0.669
Ge 0.000 0.000 0.291
Cl 0.000 0.000 0.008 |
Below is a description of a material. | The chemical formula is: CaV2S4.
The XRD pattern shows main peaks at: 14.7°(0.58), 23.5°(0.25), 25.4°(0.09), 26.1°(0.14), 29.5°(1.0), 30.5°(0.26), 36.2°(0.61), 40.6°(0.49), 47.4°(0.33), 48.1°(0.71), 52.2°(0.36), 55.5°(0.15), 76.9°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-10813 | 7.02 7.02 7.67
117 117 90
Ca 0.375 0.625 0.750
Ca 0.625 0.375 0.250
V 0.000 -0.000 0.500
V -0.000 0.500 0.000
V 0.500 -0.000 0.500
V 0.000 0.000 0.000
S 0.786 0.798 0.572
S 0.725 0.214 0.928
S 0.202 0.214 0.928
S 0.214 0.202 0.428
S 0.214 0.725 0.428
S 0.275 0.786 0.072
S 0.786 0.275 0.572
S 0.798 0.786 0.072 |
Below is a description of a material. | The chemical formula is: Ca2TaTiO6.
The XRD pattern shows main peaks at: 15.8°(0.29), 16.2°(0.28), 22.8°(0.73), 27.9°(0.2), 32.0°(0.27), 32.4°(1.0), 32.8°(0.24), 36.1°(0.07), 36.7°(0.06), 43.1°(0.09), 43.6°(0.12), 46.5°(0.47), 49.6°(0.06), 51.8°(0.08), 52.4°(0.23), 57.3°(0.19), 58.4°(0.25), 67.9°(0.16).
Generate atomic... | JVASP-167877 | 5.46 5.59 7.80
90 90 89
Ca 0.007 0.959 0.250
Ca 0.489 0.443 0.250
Ca 0.511 0.557 0.750
Ca 0.993 0.041 0.750
Ta 0.000 0.500 -0.000
Ta 0.000 0.500 0.500
Ti 0.500 -0.000 -0.000
Ti 0.500 -0.000 0.500
O 0.799 0.794 0.544
O 0.297 0.703 0.457
O 0.201 0.206 0.456
O 0.703 0.297 0.957
O 0.087 0.475 0.750
O 0.703 0.297 0.543
O 0.... |
Below is a description of a material. | The chemical formula is: MgSc2Hg.
The XRD pattern shows main peaks at: 21.9°(0.77), 25.4°(0.22), 36.2°(1.0), 42.7°(0.42), 52.1°(0.18), 65.0°(0.37).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-100210 | 4.97 4.97 4.97
60 60 60
Mg 0.000 0.000 0.000
Sc 0.250 0.250 0.250
Sc 0.750 0.750 0.750
Hg 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: H2SO4.
The XRD pattern shows main peaks at: 22.5°(0.37), 23.1°(0.49), 24.3°(0.52), 28.2°(1.0), 36.4°(0.08), 38.6°(0.15), 46.3°(0.08), 48.2°(0.16), 53.5°(0.08), 61.9°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-173300 | 4.72 4.72 8.92
65 114 122
H 0.500 0.248 0.134
H 0.248 0.500 0.366
H 0.367 0.883 0.865
H 0.883 0.367 0.635
S 0.853 0.853 0.750
S 0.102 0.102 0.250
O 0.600 0.775 0.830
O 0.775 0.600 0.670
O 0.307 0.307 0.112
O 0.307 0.307 0.388
O 0.197 0.920 0.888
O 0.920 0.197 0.612
O 0.770 0.104 0.171
O 0.104 0.770 0.329 |
Below is a description of a material. | The chemical formula is: Tl2Pd3Se2.
The XRD pattern shows main peaks at: 17.5°(0.25), 21.0°(0.18), 29.3°(0.6), 30.4°(0.71), 35.4°(0.45), 37.2°(0.75), 42.7°(1.0), 45.4°(0.06), 46.5°(0.26), 47.4°(0.14), 53.3°(0.24), 53.9°(0.14), 60.8°(0.24), 63.2°(0.34), 72.4°(0.22), 74.6°(0.27), 75.6°(0.06), 79.3°(0.16).
Generate atomic... | JVASP-149561 | 6.10 6.10 6.10
57 57 57
Tl 0.000 0.000 0.000
Tl 0.500 0.500 0.500
Pd -0.000 0.500 0.500
Pd 0.500 0.500 0.000
Pd 0.500 -0.000 0.500
Se 0.787 0.787 0.787
Se 0.213 0.213 0.213 |
Below is a description of a material. | The chemical formula is: Y2MnCoO6.
The XRD pattern shows main peaks at: 26.4°(0.3), 32.1°(0.36), 33.8°(1.0), 34.7°(0.46), 40.4°(0.08), 43.7°(0.08), 48.0°(0.37), 49.3°(0.43), 52.3°(0.07), 53.9°(0.26), 58.4°(0.08), 60.1°(0.14), 61.4°(0.31), 61.9°(0.27), 65.5°(0.08), 68.5°(0.05), 71.0°(0.09), 71.5°(0.08).
Generate atomic ... | JVASP-176160 | 5.17 5.58 7.39
90 89 90
Y 0.979 0.076 0.250
Y 0.479 0.424 0.750
Y 0.021 0.924 0.750
Y 0.521 0.576 0.250
Mn 0.000 0.500 0.500
Mn 0.500 -0.000 -0.000
Co 0.500 -0.000 0.500
Co 0.000 0.500 -0.000
O 0.105 0.467 0.251
O 0.605 0.033 0.751
O 0.895 0.533 0.749
O 0.395 0.967 0.249
O 0.305 0.690 0.551
O 0.805 0.810 0.051
O 0.695 ... |
Below is a description of a material. | The chemical formula is: TiFeP.
The XRD pattern shows main peaks at: 19.7°(0.2), 31.7°(0.17), 39.0°(0.46), 39.3°(0.97), 40.1°(0.23), 41.3°(1.0), 42.6°(0.28), 47.4°(0.92), 49.8°(0.21), 50.4°(0.62), 53.1°(0.13), 54.1°(0.09), 66.3°(0.09), 68.1°(0.13), 71.7°(0.24), 76.3°(0.1), 78.4°(0.27), 86.7°(0.15), 87.3°(0.09), 88.5°(0... | JVASP-152312 | 3.62 6.00 6.80
90 90 90
Ti 0.250 0.021 0.818
Ti 0.750 0.479 0.318
Ti 0.750 0.979 0.182
Ti 0.250 0.521 0.682
Fe 0.250 0.149 0.439
Fe 0.750 0.351 0.939
Fe 0.750 0.851 0.561
Fe 0.250 0.649 0.061
P 0.250 0.775 0.380
P 0.750 0.725 0.880
P 0.750 0.225 0.620
P 0.250 0.275 0.120 |
Below is a description of a material. | The chemical formula is: B2O.
The XRD pattern shows main peaks at: 9.4°(1.0), 19.0°(0.19), 28.6°(0.69), 39.4°(0.2), 42.2°(0.06), 43.2°(0.21), 48.8°(0.08), 65.0°(0.06), 74.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-149038 | 2.87 2.56 9.38
92 90 124
B 0.294 0.587 0.004
B 0.706 0.413 0.996
B 0.014 0.028 0.409
B 0.986 0.972 0.591
O 0.330 0.659 0.351
O 0.670 0.341 0.649 |
Below is a description of a material. | The chemical formula is: BAsO4.
The XRD pattern shows main peaks at: 23.7°(1.0), 26.0°(0.09), 28.1°(0.15), 38.7°(0.34), 44.5°(0.11), 47.2°(0.21), 48.5°(0.1), 58.2°(0.06), 61.5°(0.19), 69.0°(0.08), 72.0°(0.09), 78.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-115278 | 4.67 4.67 4.67
122 122 85
B 0.750 0.250 0.500
As 0.000 0.000 0.000
O 0.412 0.301 0.446
O 0.854 0.966 0.554
O 0.699 0.146 0.112
O 0.034 0.588 0.888 |
Below is a description of a material. | The chemical formula is: SrBeHg2.
The XRD pattern shows main peaks at: 21.3°(0.06), 24.6°(0.46), 35.1°(1.0), 43.3°(0.14), 50.5°(0.16), 56.9°(0.2), 62.9°(0.36), 74.1°(0.11), 79.5°(0.08), 84.7°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-74869 | 5.12 5.12 5.12
119 119 90
Sr 0.250 0.750 0.500
Be 0.750 0.250 0.500
Hg 0.000 0.000 0.000
Hg 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: ThUAl6.
The XRD pattern shows main peaks at: 16.0°(0.3), 25.1°(1.0), 27.9°(0.45), 32.3°(0.18), 37.8°(0.69), 39.0°(0.15), 47.6°(0.29), 48.6°(0.22), 49.3°(0.1), 51.5°(0.1), 57.5°(0.12), 62.7°(0.08), 63.8°(0.17), 64.6°(0.09), 69.9°(0.12), 71.0°(0.1), 71.7°(0.14).
Generate atomic structure descript... | JVASP-106717 | 6.41 6.41 4.61
90 90 120
Th 0.667 0.333 0.000
U 0.000 0.000 0.500
Al 0.186 0.814 0.000
Al 0.186 0.372 0.000
Al 0.628 0.814 0.000
Al 0.476 0.524 0.500
Al 0.476 0.952 0.500
Al 0.048 0.524 0.500 |
Below is a description of a material. | The chemical formula is: LiLa2OsO6.
The XRD pattern shows main peaks at: 19.1°(0.41), 19.5°(0.33), 25.0°(0.1), 31.1°(0.25), 31.9°(1.0), 33.2°(0.07), 37.0°(0.14), 37.6°(0.18), 45.4°(0.24), 46.1°(0.16), 46.9°(0.1), 51.8°(0.1), 55.9°(0.12), 56.6°(0.1), 57.2°(0.22), 66.6°(0.07).
Generate atomic structure description with l... | JVASP-176604 | 5.57 5.75 7.88
90 90 90
Li 0.000 0.000 0.000
Li 0.500 0.500 0.500
La 0.489 0.055 0.251
La 0.011 0.555 0.249
La 0.989 0.445 0.751
La 0.511 0.945 0.749
Os 0.500 0.500 0.000
Os 0.000 0.000 0.500
O 0.192 0.286 0.454
O 0.308 0.786 0.046
O 0.808 0.714 0.546
O 0.692 0.214 0.954
O 0.085 0.023 0.745
O 0.415 0.523 0.755
O 0.211 ... |
Below is a description of a material. | The chemical formula is: H5C7SNO.
The XRD pattern shows main peaks at: 13.0°(0.18), 18.6°(1.0), 21.5°(0.79), 23.0°(0.57), 24.0°(0.19), 26.1°(0.16), 26.5°(0.38), 28.5°(0.78), 29.4°(0.56), 33.3°(0.19), 34.1°(0.11), 36.4°(0.11), 38.0°(0.31), 39.7°(0.14), 42.4°(0.07), 44.0°(0.1), 46.2°(0.18), 47.0°(0.07), 50.6°(0.09), 65.1... | JVASP-103846 | 5.21 4.91 7.45
79 67 77
H 0.545 0.635 0.652
H 0.553 0.351 0.231
H 0.367 0.135 0.579
H 0.734 0.857 0.308
H 0.971 0.089 0.855
C 0.232 0.288 0.515
C 0.334 0.404 0.327
C 0.938 0.360 0.640
C 0.152 0.608 0.244
C 0.764 0.580 0.558
C 0.867 0.700 0.371
C 0.223 0.682 0.031
S 0.382 0.936 0.059
N 0.825 0.241 0.818
O 0.159 0.617 0.... |
Below is a description of a material. | The chemical formula is: BeCu2Pt.
The XRD pattern shows main peaks at: 27.9°(0.95), 42.7°(0.31), 43.1°(1.0), 45.3°(0.22), 52.5°(0.27), 60.5°(0.22), 64.0°(0.1), 69.9°(0.15), 71.8°(0.2), 77.5°(0.08), 82.1°(0.13), 87.3°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-71627 | 4.70 4.70 4.70
136 136 63
Be 0.750 0.250 0.500
Cu 0.000 0.000 0.000
Cu 0.500 0.500 0.000
Pt 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: MnFeSb.
The XRD pattern shows main peaks at: 26.5°(0.35), 30.7°(0.31), 43.9°(1.0), 52.0°(0.17), 54.5°(0.09), 63.8°(0.15), 70.3°(0.06), 72.5°(0.1), 80.7°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-161022 | 4.12 4.12 4.12
60 60 60
Mn 0.250 0.250 0.250
Fe 0.000 0.000 0.000
Sb 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: HfGaAu.
The XRD pattern shows main peaks at: 23.6°(0.21), 27.2°(0.07), 35.9°(1.0), 41.5°(0.72), 47.3°(0.13), 54.7°(0.06), 56.0°(0.31), 71.0°(0.17), 72.1°(0.3), 75.2°(0.07), 75.8°(0.13), 79.9°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-16880 | 4.35 4.35 6.71
90 90 119
Hf 0.000 0.000 0.500
Hf 0.000 0.000 0.000
Ga 0.667 0.333 0.208
Ga 0.667 0.333 0.792
Au 0.333 0.667 0.713
Au 0.333 0.667 0.287 |
Below is a description of a material. | The chemical formula is: K2YBe.
The XRD pattern shows main peaks at: 20.8°(0.62), 28.1°(0.35), 28.9°(0.26), 31.3°(1.0), 39.8°(0.25), 40.7°(0.11), 45.3°(0.15), 49.4°(0.25), 49.9°(0.12), 51.8°(0.2), 57.6°(0.07), 58.2°(0.09), 65.2°(0.1), 67.0°(0.19), 72.7°(0.07), 81.1°(0.1).
Generate atomic structure description with latt... | JVASP-74882 | 7.11 7.11 7.11
142 142 53
K 0.000 0.000 0.000
K 0.500 0.500 0.000
Y 0.250 0.750 0.500
Be 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: HfSe2.
The XRD pattern shows main peaks at: 14.9°(0.42), 22.4°(0.42), 27.0°(1.0), 35.3°(0.29), 37.9°(0.22), 44.4°(0.48), 45.6°(0.22), 51.7°(0.15), 53.8°(0.27), 66.5°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-120247 | 5.93 3.98 3.97
90 89 90
Hf 0.916 0.964 0.866
Se 0.651 0.964 0.367
Se 0.180 0.464 0.866 |
Below is a description of a material. | The chemical formula is: Ba2YIrO6.
The XRD pattern shows main peaks at: 18.3°(0.09), 30.0°(1.0), 43.0°(0.31), 53.3°(0.4), 62.4°(0.19), 70.8°(0.13), 78.8°(0.06), 86.6°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-173105 | 5.95 5.95 8.41
90 90 90
Ba 0.500 0.500 0.750
Ba 0.500 0.500 0.250
Ba 0.000 -0.000 0.750
Ba -0.000 0.000 0.250
Y -0.000 0.500 0.000
Y 0.500 -0.000 0.500
Ir 0.500 -0.000 0.000
Ir -0.000 0.500 0.500
O 1.000 0.500 0.736
O 0.500 0.000 0.764
O 0.000 0.500 0.264
O 0.500 -0.000 0.236
O 0.764 0.736 0.500
O 0.736 0.236 0.000
O 0... |
Below is a description of a material. | The chemical formula is: K2TaNbO6.
The XRD pattern shows main peaks at: 11.0°(0.12), 22.0°(0.61), 24.7°(0.08), 31.4°(1.0), 44.9°(0.35), 50.6°(0.28), 55.8°(0.4), 65.4°(0.2), 70.0°(0.1), 74.4°(0.11), 82.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-171450 | 4.03 4.03 8.07
90 90 90
K 0.500 0.500 0.250
K 0.500 0.500 0.750
Ta -0.000 -0.000 -0.000
Nb -0.000 -0.000 0.500
O -0.000 -0.000 0.249
O 0.000 0.000 0.751
O -0.000 0.500 -0.000
O 0.500 -0.000 -0.000
O -0.000 0.500 0.500
O 0.500 -0.000 0.500 |
Below is a description of a material. | The chemical formula is: MnSiNi.
The XRD pattern shows main peaks at: 25.3°(0.11), 31.4°(0.14), 44.6°(1.0), 45.4°(0.94), 65.5°(0.31), 78.8°(0.06), 82.1°(0.15), 82.7°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-56774 | 4.07 4.07 4.86
90 90 119
Mn 0.333 0.667 0.250
Mn 0.667 0.333 0.750
Si 0.667 0.333 0.250
Si 0.333 0.667 0.750
Ni 0.000 0.000 0.000
Ni 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: Ba3P2.
The XRD pattern shows main peaks at: 14.7°(0.3), 20.9°(0.07), 25.7°(1.0), 29.7°(0.71), 33.3°(0.17), 42.5°(0.5), 45.3°(0.08), 50.3°(0.45), 52.8°(0.17), 61.7°(0.09), 68.0°(0.19), 70.0°(0.24), 77.8°(0.17), 83.6°(0.15).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-36468 | 6.01 6.01 6.01
90 90 90
Ba 0.000 0.500 0.500
Ba 0.500 0.000 0.500
Ba 0.500 0.500 0.000
P 0.000 0.000 0.000
P 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: MnFeN2.
The XRD pattern shows main peaks at: 37.0°(0.43), 38.7°(1.0), 48.6°(0.49), 62.6°(0.32), 67.8°(0.29), 71.2°(0.13), 83.1°(0.13), 84.2°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-186469 | 2.65 2.65 4.86
90 90 90
Mn 0.500 0.500 0.568
Fe 0.000 0.000 0.054
N -0.000 0.000 0.442
N 0.500 0.500 0.946 |
Below is a description of a material. | The chemical formula is: LiNdTiO4.
The XRD pattern shows main peaks at: 7.3°(1.0), 28.0°(0.75), 32.6°(0.27), 34.0°(0.28), 34.8°(0.16), 36.9°(0.12), 44.4°(0.1), 45.5°(0.19), 48.8°(0.2), 51.0°(0.16), 57.2°(0.21), 59.9°(0.1), 62.7°(0.1), 71.5°(0.06), 88.9°(0.05).
Generate atomic structure description with lattice lengths,... | JVASP-10690 | 3.73 3.73 12.18
90 90 90
Li 0.000 0.000 0.500
Li 0.500 0.500 0.500
Nd 0.500 0.000 0.117
Nd 0.000 0.500 0.883
Ti 0.500 0.000 0.707
Ti 0.000 0.500 0.293
O 0.500 0.000 0.924
O 0.000 0.500 0.076
O 0.500 0.000 0.560
O 0.000 0.500 0.440
O 0.500 0.500 0.749
O 0.000 0.000 0.749
O 0.000 0.000 0.251
O 0.500 0.500 0.251 |
Below is a description of a material. | The chemical formula is: Sc2GaAg.
The XRD pattern shows main peaks at: 26.3°(0.15), 37.6°(1.0), 54.2°(0.17), 61.2°(0.06), 67.8°(0.32), 80.2°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41866 | 4.79 4.79 4.79
60 60 60
Sc 0.000 0.000 0.000
Sc 0.500 0.500 0.500
Ga 0.750 0.750 0.750
Ag 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Rb2LiVO4.
The XRD pattern shows main peaks at: 20.3°(0.12), 22.5°(0.23), 27.5°(0.35), 28.3°(0.66), 29.8°(1.0), 30.4°(0.57), 32.7°(0.18), 36.0°(0.18), 37.4°(0.36), 38.2°(0.34), 41.3°(0.12), 43.3°(0.14), 46.4°(0.11), 49.3°(0.16), 49.7°(0.1), 52.7°(0.13), 53.6°(0.19), 56.5°(0.18), 58.1°(0.12), 69.... | JVASP-11782 | 5.88 6.53 7.91
90 90 116
Rb 0.605 0.210 0.550
Rb 0.395 0.790 0.050
Rb 0.938 0.876 0.409
Rb 0.062 0.124 0.909
Li 0.799 0.599 0.829
Li 0.201 0.401 0.329
V 0.310 0.619 0.611
V 0.690 0.381 0.111
O 0.404 0.290 0.218
O 0.596 0.710 0.718
O 0.634 0.267 0.908
O 0.366 0.733 0.408
O 0.885 0.290 0.218
O 0.115 0.710 0.718
O 0.162 0... |
Below is a description of a material. | The chemical formula is: LiBPt3.
The XRD pattern shows main peaks at: 19.0°(0.74), 31.9°(0.06), 33.2°(0.14), 33.8°(0.5), 38.6°(1.0), 43.8°(0.8), 50.9°(0.09), 52.2°(0.34), 66.7°(0.17), 73.4°(0.06), 79.7°(0.29).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-98027 | 9.34 9.34 2.81
90 90 120
Li 0.000 0.362 0.000
Li 0.638 0.638 0.000
Li 0.362 0.000 0.000
B 0.000 0.000 0.500
B 0.667 0.333 0.000
B 0.333 0.667 0.000
Pt 0.682 0.165 0.500
Pt 0.483 0.318 0.500
Pt 0.835 0.517 0.500
Pt 0.165 0.682 0.500
Pt 0.318 0.483 0.500
Pt 0.517 0.835 0.500
Pt 0.000 0.823 0.000
Pt 0.177 0.177 0.000
Pt 0... |
Below is a description of a material. | The chemical formula is: LiV3O8.
The XRD pattern shows main peaks at: 24.7°(1.0), 32.3°(0.36), 37.9°(0.1), 41.1°(0.06), 50.6°(0.16), 53.3°(0.19), 57.7°(0.06), 60.8°(0.09), 67.7°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-141633 | 5.54 5.54 5.47
90 90 120
Li 0.000 0.000 0.000
V 0.333 0.667 0.797
V 0.667 0.333 0.203
V 0.000 0.000 0.500
O 0.156 0.844 0.705
O 0.312 0.156 0.295
O 0.333 0.667 0.094
O 0.667 0.333 0.906
O 0.844 0.688 0.295
O 0.156 0.312 0.705
O 0.688 0.844 0.705
O 0.844 0.156 0.295 |
Below is a description of a material. | The chemical formula is: Te2MoWSe2.
The XRD pattern shows main peaks at: 2.4°(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28971 | 3.45 3.45 36.49
90 89 119
Te 0.333 0.667 0.327
Te 0.667 0.333 0.424
Te 0.667 0.334 0.527
Te 0.333 0.666 0.225
Mo 0.333 0.666 0.088
Mo 0.667 0.334 0.663
W 0.333 0.667 0.475
W 0.667 0.333 0.276
Se 0.334 0.668 0.708
Se 0.666 0.332 0.044
Se 0.666 0.332 0.133
Se 0.334 0.668 0.618 |
Below is a description of a material. | The chemical formula is: LiAl2Fe.
The XRD pattern shows main peaks at: 26.3°(0.57), 43.6°(1.0), 51.6°(0.23), 63.4°(0.15), 69.8°(0.08), 80.1°(0.3), 86.0°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-180066 | 4.15 4.15 4.15
60 60 60
Li -0.000 0.000 0.000
Al 0.750 0.750 0.750
Al 0.250 0.250 0.250
Fe 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Yb4Sb6Rh7.
The XRD pattern shows main peaks at: 28.9°(0.22), 32.4°(0.06), 35.6°(1.0), 38.6°(0.06), 41.3°(0.55), 44.0°(0.09), 48.9°(0.13), 59.9°(0.3), 67.9°(0.11), 71.7°(0.23).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-56257 | 7.56 7.56 7.56
109 109 109
Yb 0.500 0.000 0.000
Yb -0.000 0.500 -0.000
Yb 0.500 0.500 0.500
Yb 0.000 0.000 0.500
Sb 0.683 0.683 0.000
Sb 0.000 0.683 0.683
Sb 0.317 -0.000 0.317
Sb 0.683 0.000 0.683
Sb -0.000 0.317 0.317
Sb 0.317 0.317 -0.000
Rh 0.250 0.750 0.500
Rh 0.500 0.250 0.750
Rh 0.250 0.500 0.750
Rh 0.750 0.250 ... |
Below is a description of a material. | The chemical formula is: UGePt.
The XRD pattern shows main peaks at: 23.3°(0.18), 33.6°(0.1), 34.7°(1.0), 40.1°(0.06), 41.0°(0.6), 51.9°(0.07), 54.8°(0.25), 66.7°(0.07), 68.2°(0.17), 70.7°(0.09), 74.7°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18147 | 4.40 5.64 5.64
77 67 67
U 0.467 0.033 0.033
U 0.524 0.476 0.476
Ge 0.835 0.438 0.892
Ge 0.835 0.892 0.438
Pt 0.166 0.620 0.047
Pt 0.166 0.047 0.620 |
Below is a description of a material. | The chemical formula is: ThSi2Pt2.
The XRD pattern shows main peaks at: 22.5°(0.07), 27.5°(0.23), 29.3°(0.18), 30.7°(0.54), 34.6°(1.0), 36.6°(0.05), 41.9°(0.63), 47.6°(0.08), 51.1°(0.21), 55.3°(0.39), 56.8°(0.06), 60.7°(0.22), 64.1°(0.07), 68.1°(0.17), 69.6°(0.1), 71.8°(0.27), 83.3°(0.05), 86.6°(0.12).
Generate atomic ... | JVASP-151327 | 4.31 4.31 9.82
90 90 90
Th 0.250 0.250 0.750
Th 0.750 0.750 0.250
Si 0.750 0.250 0.500
Si 0.250 0.750 0.500
Si 0.250 0.250 0.132
Si 0.750 0.750 0.868
Pt 0.750 0.250 0.000
Pt 0.250 0.750 0.000
Pt 0.250 0.250 0.381
Pt 0.750 0.750 0.619 |
Below is a description of a material. | The chemical formula is: NbC3.
The XRD pattern shows main peaks at: 18.8°(0.86), 31.0°(0.97), 36.5°(1.0), 38.1°(0.32), 49.9°(0.48), 55.1°(0.3), 58.7°(0.27), 64.5°(0.1), 67.8°(0.28), 68.9°(0.28), 77.5°(0.13), 84.6°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-124873 | 3.33 3.33 4.73
90 90 120
Nb 0.000 0.000 0.000
C 0.000 0.000 0.500
C 0.667 0.333 0.000
C 0.333 0.667 0.500 |
Below is a description of a material. | The chemical formula is: PHN2.
The XRD pattern shows main peaks at: 22.7°(1.0), 37.1°(0.43), 44.8°(0.11), 55.0°(0.06), 58.8°(0.07), 66.1°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-8822 | 4.72 4.73 4.86
119 119 90
P 0.990 0.990 0.980
P 0.260 0.760 0.520
H 0.492 0.375 0.249
H 0.758 0.876 0.251
N 0.125 0.725 0.750
N 0.275 0.375 0.250
N 0.625 0.025 0.750
N 0.975 0.875 0.250 |
Below is a description of a material. | The chemical formula is: BaPr.
The XRD pattern shows main peaks at: 28.3°(1.0), 40.4°(0.19), 50.1°(0.4), 58.5°(0.13), 66.2°(0.17), 80.5°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-128910 | 4.46 4.46 4.46
90 90 90
Ba 0.500 0.500 0.500
Pr 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: KMgP.
The XRD pattern shows main peaks at: 11.7°(0.1), 28.4°(0.35), 31.1°(1.0), 37.2°(0.42), 40.6°(0.54), 41.2°(0.12), 52.0°(0.39), 52.7°(0.1), 56.9°(0.16), 58.8°(0.17), 68.0°(0.11), 68.6°(0.08), 71.7°(0.12), 76.2°(0.08), 82.3°(0.09), 86.3°(0.08).
Generate atomic structure description with latt... | JVASP-35909 | 4.44 4.44 7.55
90 90 90
K 0.500 0.000 0.362
K 0.000 0.500 0.638
Mg 0.500 0.500 0.000
Mg 0.000 0.000 0.000
P 0.500 0.000 0.812
P 0.000 0.500 0.188 |
Below is a description of a material. | The chemical formula is: TiSiOs2.
The XRD pattern shows main peaks at: 29.5°(0.57), 42.2°(1.0), 52.3°(0.17), 61.2°(0.17), 69.3°(0.2), 77.1°(0.35).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-39674 | 4.29 4.29 4.29
60 60 60
Ti 0.750 0.750 0.750
Si 0.250 0.250 0.250
Os 0.000 0.000 0.000
Os 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: BN.
The XRD pattern shows main peaks at: 25.4°(1.0), 41.5°(0.11), 43.6°(0.1), 49.3°(0.11), 52.2°(0.07), 75.8°(0.06), 81.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-4570 | 2.51 2.51 7.00
90 90 119
B 0.667 0.333 0.250
B 0.333 0.667 0.750
N 0.000 0.000 0.250
N 0.000 0.000 0.750 |
Below is a description of a material. | The chemical formula is: Ca6Sn2NO.
The XRD pattern shows main peaks at: 18.3°(0.19), 26.0°(0.4), 32.0°(1.0), 37.2°(0.65), 53.6°(0.44), 63.8°(0.43), 67.0°(0.15), 79.2°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-167737 | 6.84 6.84 6.84
60 60 60
Ca 0.252 0.748 0.748
Ca 0.252 0.748 0.252
Ca 0.748 0.252 0.748
Ca 0.748 0.748 0.252
Ca 0.252 0.252 0.748
Ca 0.748 0.252 0.252
Sn 0.250 0.250 0.250
Sn 0.750 0.750 0.750
N 0.500 0.500 0.500
O -0.000 0.000 -0.000 |
Below is a description of a material. | The chemical formula is: NdDyMg2.
The XRD pattern shows main peaks at: 23.3°(0.61), 33.2°(1.0), 41.0°(0.19), 47.7°(0.19), 53.7°(0.24), 59.4°(0.36), 69.7°(0.11), 74.7°(0.12), 79.5°(0.16), 84.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-39964 | 5.39 5.39 5.39
60 60 60
Nd 0.750 0.750 0.750
Dy 0.250 0.250 0.250
Mg 0.500 0.500 0.500
Mg 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: LiGePd2.
The XRD pattern shows main peaks at: 25.4°(0.14), 29.4°(0.28), 42.0°(1.0), 52.1°(0.08), 60.9°(0.15), 76.8°(0.34).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18535 | 4.30 4.30 4.30
60 60 59
Li 0.500 0.500 0.500
Ge 0.000 0.000 0.000
Pd 0.250 0.250 0.250
Pd 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Te4Mo3WSe4.
The XRD pattern shows main peaks at: 3.2°(1.0), 6.4°(0.08), 9.7°(0.11), 12.9°(0.6), 29.9°(0.54), 32.7°(0.09), 34.2°(0.12), 53.1°(0.41), 54.9°(0.08), 62.2°(0.07), 86.2°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28768 | 3.45 3.45 27.46
90 90 119
Te 0.334 0.668 0.826
Te 0.668 0.336 0.426
Te 0.668 0.337 0.561
Te 0.334 0.668 0.690
Mo 0.332 0.664 0.008
Mo 0.335 0.670 0.493
Mo 0.666 0.332 0.244
W 0.667 0.335 0.758
Se 0.333 0.665 0.303
Se 0.665 0.331 0.948
Se 0.665 0.331 0.067
Se 0.332 0.665 0.184 |
Below is a description of a material. | The chemical formula is: KRb2AuCl6.
The XRD pattern shows main peaks at: 14.3°(0.51), 16.5°(0.2), 23.4°(1.0), 33.3°(0.69), 41.1°(0.46), 47.8°(0.45), 59.5°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-103575 | 7.61 7.61 7.61
60 60 60
K 0.500 0.500 0.500
Rb 0.750 0.750 0.750
Rb 0.250 0.250 0.250
Au 0.000 0.000 0.000
Cl 0.768 0.232 0.232
Cl 0.232 0.232 0.768
Cl 0.232 0.768 0.768
Cl 0.232 0.768 0.232
Cl 0.768 0.232 0.768
Cl 0.768 0.768 0.232 |
Below is a description of a material. | The chemical formula is: K2BaMn.
The XRD pattern shows main peaks at: 7.9°(1.0), 15.8°(0.09), 21.2°(0.08), 22.7°(0.2), 23.8°(0.13), 26.6°(0.76), 30.2°(0.44), 31.2°(0.16), 32.1°(0.35), 34.3°(0.05), 38.7°(0.23), 43.2°(0.16), 44.0°(0.07), 45.9°(0.1), 49.9°(0.06), 51.4°(0.21), 54.8°(0.13), 59.4°(0.08), 64.9°(0.07), 71.2°(0... | JVASP-69081 | 4.19 4.19 11.21
90 90 90
K 0.000 0.000 0.008
K 0.500 0.500 0.686
Ba 0.500 0.500 0.323
Mn 0.000 0.000 0.483 |
Below is a description of a material. | The chemical formula is: TiSi6Mo2.
The XRD pattern shows main peaks at: 13.6°(0.09), 21.8°(0.17), 25.8°(0.67), 35.3°(0.32), 38.1°(0.17), 40.8°(1.0), 41.7°(0.43), 44.3°(0.12), 47.7°(0.69), 57.7°(0.09), 62.5°(0.09), 70.4°(0.23), 75.7°(0.14), 81.9°(0.12), 85.2°(0.13).
Generate atomic structure description with lattice len... | JVASP-110975 | 4.71 4.71 6.50
90 90 119
Ti 0.500 0.500 0.500
Si 0.157 0.843 0.500
Si 0.162 0.327 0.168
Si 0.673 0.838 0.832
Si 0.843 0.157 0.500
Si 0.838 0.673 0.168
Si 0.327 0.162 0.832
Mo 0.500 0.000 0.168
Mo -0.000 0.500 0.832 |
Below is a description of a material. | The chemical formula is: TbB4.
The XRD pattern shows main peaks at: 14.7°(0.26), 21.2°(0.66), 23.4°(1.0), 25.9°(0.14), 31.8°(0.97), 33.3°(0.26), 38.1°(0.12), 39.8°(0.28), 42.5°(0.17), 43.2°(0.11), 44.0°(0.21), 45.2°(0.09), 48.0°(0.25), 49.7°(0.27), 50.4°(0.14), 58.4°(0.13), 62.2°(0.13), 62.8°(0.16), 72.0°(0.1), 75.3°(0... | JVASP-13756 | 8.51 8.51 4.19
90 90 90
Tb 0.139 0.639 0.000
Tb 0.639 0.861 0.000
Tb 0.361 0.139 0.000
Tb 0.861 0.361 0.000
B 0.128 0.944 0.000
B 0.056 0.128 0.000
B 0.436 0.936 0.500
B 0.936 0.564 0.500
B 0.064 0.436 0.500
B 0.564 0.064 0.500
B 0.500 0.500 0.308
B 0.500 0.500 0.692
B 0.872 0.056 0.000
B 0.000 0.000 0.308
B 0.444 0.62... |
Below is a description of a material. | The chemical formula is: Ba2HfNi.
The XRD pattern shows main peaks at: 19.4°(0.1), 32.0°(1.0), 37.7°(0.06), 45.9°(0.18), 57.1°(0.37), 67.0°(0.11), 76.1°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-66187 | 5.59 5.59 5.59
60 60 60
Ba 0.750 0.750 0.750
Ba 0.250 0.250 0.250
Hf 0.000 0.000 0.000
Ni 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: CrP2O7.
The XRD pattern shows main peaks at: 18.1°(0.58), 23.1°(0.46), 24.9°(0.21), 29.6°(0.68), 30.9°(1.0), 36.7°(0.13), 38.9°(0.07), 44.8°(0.35), 45.4°(0.06), 47.8°(0.07), 51.0°(0.13), 51.8°(0.12), 56.2°(0.06), 59.8°(0.13), 63.4°(0.07), 64.3°(0.09), 67.1°(0.07), 73.3°(0.06), 82.1°(0.06).
Gene... | JVASP-52116 | 5.05 5.05 4.48
81 98 80
Cr 0.111 0.111 -0.000
P 0.263 0.667 0.591
P 0.667 0.263 0.409
O 0.552 0.552 0.500
O 0.149 0.428 0.732
O 0.074 0.812 0.291
O 0.332 0.858 0.814
O 0.812 0.074 0.709
O 0.858 0.332 0.186
O 0.428 0.149 0.268 |
Below is a description of a material. | The chemical formula is: SnN2Cl6.
The XRD pattern shows main peaks at: 16.0°(0.82), 18.4°(1.0), 26.2°(0.19), 30.8°(0.66), 32.2°(0.19), 37.4°(0.83), 40.9°(0.35), 42.0°(0.52), 46.2°(0.09), 49.2°(0.22), 53.9°(0.53), 56.6°(0.22), 57.5°(0.24), 63.4°(0.09), 67.4°(0.16), 69.8°(0.12), 70.6°(0.12), 76.0°(0.16), 79.7°(0.08), 82.... | JVASP-90067 | 6.80 6.80 6.80
60 60 60
Sn 0.000 0.000 0.000
N 0.250 0.250 0.250
N 0.750 0.750 0.750
Cl 0.745 0.255 0.255
Cl 0.745 0.255 0.745
Cl 0.745 0.745 0.255
Cl 0.255 0.745 0.745
Cl 0.255 0.745 0.255
Cl 0.255 0.255 0.745 |
Below is a description of a material. | The chemical formula is: Ce3NdC8.
The XRD pattern shows main peaks at: 27.3°(1.0), 28.0°(0.33), 33.3°(0.5), 44.1°(0.35), 47.9°(0.17), 56.0°(0.29), 56.3°(0.17), 70.0°(0.06), 77.0°(0.07), 79.8°(0.08), 86.5°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-143864 | 3.80 3.80 12.76
90 90 90
Ce 0.500 0.500 0.748
Ce 0.000 0.000 0.500
Ce 0.500 0.500 0.252
Nd 0.000 0.000 0.000
C 0.000 0.000 0.799
C 0.500 0.500 0.551
C 0.000 0.000 0.303
C 0.500 0.500 0.051
C 0.500 0.500 0.949
C 0.000 0.000 0.697
C 0.500 0.500 0.449
C 0.000 0.000 0.201 |
Below is a description of a material. | The chemical formula is: CaAl2Zn2.
The XRD pattern shows main peaks at: 22.9°(0.84), 30.6°(0.76), 32.0°(0.89), 34.5°(1.0), 43.8°(0.85), 44.5°(0.57), 45.5°(0.94), 47.9°(0.05), 50.0°(0.05), 55.3°(0.09), 63.7°(0.27), 65.0°(0.58), 65.6°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates ... | JVASP-18568 | 4.13 4.13 6.40
108 108 90
Ca 0.000 0.000 0.000
Al 0.750 0.250 0.500
Al 0.250 0.750 0.500
Zn 0.391 0.391 0.783
Zn 0.609 0.609 0.217 |
Below is a description of a material. | The chemical formula is: Y4Fe3B6.
The XRD pattern shows main peaks at: 24.9°(0.28), 33.8°(1.0), 35.2°(0.22), 38.9°(0.21), 42.5°(0.61), 49.6°(0.07), 51.1°(0.06), 52.5°(0.09), 60.5°(0.21), 61.4°(0.08), 62.7°(0.12), 63.9°(0.08), 66.5°(0.07), 71.2°(0.12), 76.7°(0.09).
Generate atomic structure description with lattice leng... | JVASP-62610 | 7.78 7.78 7.78
39 39 39
Y 0.742 0.742 0.742
Y 0.258 0.258 0.258
Y 0.590 0.590 0.590
Y 0.410 0.410 0.410
Fe 0.000 0.000 0.000
Fe 0.891 0.891 0.891
Fe 0.109 0.109 0.109
B 0.833 0.167 0.500
B 0.167 0.500 0.833
B 0.500 0.833 0.167
B 0.167 0.833 0.500
B 0.833 0.500 0.167
B 0.500 0.167 0.833 |
Below is a description of a material. | The chemical formula is: RbTlS2.
The XRD pattern shows main peaks at: 15.7°(0.5), 22.2°(0.86), 25.3°(0.25), 29.9°(0.06), 31.6°(0.52), 33.9°(1.0), 40.9°(0.4), 44.1°(0.2), 45.4°(0.13), 51.1°(0.27), 52.0°(0.08), 52.6°(0.26), 57.2°(0.14), 57.8°(0.31), 62.1°(0.16), 70.7°(0.07), 71.4°(0.08), 75.8°(0.17), 80.7°(0.16), 86.4°(0... | JVASP-155489 | 6.66 6.66 6.66
106 106 116
Rb 0.250 0.250 0.000
Rb 0.750 0.750 0.000
Tl 0.750 0.250 0.500
Tl 0.250 0.750 0.500
S 0.330 0.830 0.160
S 0.170 0.330 0.500
S 0.830 0.670 0.500
S 0.670 0.170 0.840 |
Below is a description of a material. | The chemical formula is: CoMoO4.
The XRD pattern shows main peaks at: 19.4°(0.11), 24.0°(0.16), 25.0°(0.58), 30.8°(1.0), 31.2°(0.97), 31.6°(0.17), 36.6°(0.56), 39.3°(0.12), 41.6°(0.11), 44.5°(0.09), 49.1°(0.11), 51.3°(0.1), 52.4°(0.27), 54.6°(0.24), 55.1°(0.25), 62.1°(0.12), 62.8°(0.13), 65.4°(0.14), 65.9°(0.33), 66.4°... | JVASP-151264 | 5.66 4.59 4.91
90 90 90
Co 0.658 0.500 0.750
Co 0.342 0.500 0.250
Mo 0.181 0.000 0.750
Mo 0.819 0.000 0.250
O 0.113 0.225 0.074
O 0.113 0.775 0.426
O 0.887 0.775 0.926
O 0.887 0.225 0.574
O 0.377 0.260 0.594
O 0.377 0.740 0.906
O 0.623 0.740 0.406
O 0.623 0.260 0.094 |
Below is a description of a material. | The chemical formula is: RbPH2O4.
The XRD pattern shows main peaks at: 23.5°(0.91), 29.1°(0.19), 29.7°(1.0), 33.5°(0.3), 37.8°(0.17), 39.1°(0.1), 45.0°(0.14), 45.4°(0.59), 46.1°(0.1), 51.4°(0.08), 54.3°(0.13), 56.2°(0.13), 57.6°(0.14), 61.7°(0.11), 68.3°(0.16), 70.4°(0.05), 72.1°(0.12), 77.1°(0.12), 78.3°(0.12), 80.3°(... | JVASP-51700 | 6.46 6.46 6.46
108 108 111
Rb 0.250 0.750 0.500
Rb 0.500 0.500 0.000
P 0.750 0.250 0.500
P 0.000 0.000 0.000
H 0.734 0.125 0.109
H 0.016 0.625 0.891
H 0.375 0.266 0.391
H 0.875 0.984 0.609
O 0.728 0.281 0.267
O 0.735 0.969 0.947
O 0.015 0.462 0.733
O 0.022 0.788 0.053
O 0.538 0.272 0.553
O 0.031 0.978 0.767
O 0.719 0.9... |
Below is a description of a material. | The chemical formula is: CdCoF5.
The XRD pattern shows main peaks at: 17.4°(0.11), 22.3°(0.84), 26.7°(1.0), 34.1°(0.21), 35.2°(0.16), 36.0°(0.2), 45.5°(0.21), 46.9°(0.11), 47.4°(0.28), 51.1°(0.06), 52.2°(0.21), 53.7°(0.23), 54.9°(0.25), 58.7°(0.07), 61.3°(0.06), 66.6°(0.1), 69.0°(0.07).
Generate atomic structure descri... | JVASP-132927 | 5.45 5.45 7.76
71 71 74
Cd 0.000 -0.000 0.500
Cd 0.000 0.000 0.000
Co 0.522 0.478 0.750
Co 0.478 0.522 0.250
F 0.672 0.786 0.174
F 0.328 0.214 0.826
F 0.214 0.328 0.326
F 0.786 0.672 0.674
F 0.835 0.165 0.750
F 0.165 0.835 0.250
F 0.352 0.704 0.565
F 0.648 0.296 0.435
F 0.296 0.648 0.935
F 0.704 0.352 0.065 |
Below is a description of a material. | The chemical formula is: Mn2IrRh.
The XRD pattern shows main peaks at: 25.5°(0.1), 29.5°(0.27), 42.2°(1.0), 52.3°(0.08), 61.2°(0.16), 77.1°(0.34).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-107200 | 4.29 4.29 4.29
60 60 60
Mn 0.250 0.250 0.250
Mn 0.750 0.750 0.750
Ir 0.500 0.500 0.500
Rh 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Li2Ti2O5.
The XRD pattern shows main peaks at: 15.5°(0.17), 22.3°(0.52), 22.6°(0.54), 23.1°(1.0), 28.2°(0.06), 29.2°(0.11), 34.4°(0.27), 35.9°(0.25), 36.4°(0.15), 41.4°(0.12), 42.9°(0.13), 47.8°(0.14), 49.0°(0.07), 55.2°(0.07), 58.6°(0.07), 60.2°(0.08), 61.4°(0.09), 62.5°(0.14), 62.9°(0.11), 72... | JVASP-50431 | 8.44 8.44 5.22
90 90 42
Li 0.406 0.703 0.643
Li 0.297 0.594 0.143
Li 0.594 0.297 0.643
Li 0.703 0.406 0.143
Ti 0.016 0.700 0.640
Ti 0.300 0.984 0.140
Ti 0.700 0.016 0.140
Ti 0.984 0.300 0.640
O 0.589 0.279 0.022
O 0.994 0.760 0.989
O 0.240 0.006 0.489
O 0.760 0.994 0.489
O -0.000 0.500 0.567
O 0.279 0.589 0.522
O 0.411... |
Below is a description of a material. | The chemical formula is: NaMnF4.
The XRD pattern shows main peaks at: 14.2°(1.0), 23.2°(0.87), 27.3°(1.0), 28.6°(0.4), 33.1°(0.44), 43.5°(0.16), 47.5°(0.55), 49.9°(0.58), 53.5°(0.14), 55.7°(0.24), 56.4°(0.2), 59.2°(0.08), 66.4°(0.12), 69.5°(0.15), 71.3°(0.29), 76.7°(0.06), 79.2°(0.16), 85.6°(0.06).
Generate atomic stru... | JVASP-134794 | 3.83 3.83 6.24
90 90 90
Na 0.000 0.000 0.000
Mn 0.500 0.500 0.500
F 0.500 0.000 0.500
F 0.000 0.500 0.500
F 0.500 0.500 0.198
F 0.500 0.500 0.802 |
Below is a description of a material. | The chemical formula is: ZrO2.
The XRD pattern shows main peaks at: 30.3°(1.0), 35.1°(0.21), 50.5°(0.61), 60.0°(0.42), 63.0°(0.06), 74.2°(0.08), 82.2°(0.16), 84.8°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-7809 | 3.62 3.62 3.62
60 60 59
Zr 0.000 0.000 0.000
O 0.250 0.250 0.250
O 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: TlNO3.
The XRD pattern shows main peaks at: 20.9°(1.0), 27.7°(0.84), 31.5°(0.75), 38.1°(0.44), 42.5°(0.33), 45.2°(0.43), 46.6°(0.19), 50.2°(0.27), 53.8°(0.21), 56.1°(0.11), 57.4°(0.18), 65.8°(0.2), 66.9°(0.2), 69.8°(0.1), 72.8°(0.12), 74.9°(0.16), 75.9°(0.1).
Generate atomic structure descripti... | JVASP-139503 | 4.33 4.33 4.33
81 81 81
Tl 0.996 0.996 0.996
N 0.575 0.575 0.575
O 0.836 0.447 0.447
O 0.447 0.447 0.836
O 0.447 0.836 0.447 |
Below is a description of a material. | The chemical formula is: MnSe2O6.
The XRD pattern shows main peaks at: 18.1°(1.0), 25.1°(0.81), 25.3°(0.89), 27.9°(0.49), 29.8°(0.24), 32.8°(0.09), 33.3°(0.14), 34.6°(0.25), 35.1°(0.3), 39.6°(0.12), 40.7°(0.29), 41.3°(0.27), 43.6°(0.22), 45.0°(0.49), 46.5°(0.09), 51.4°(0.1), 52.0°(0.14), 56.4°(0.11), 57.4°(0.2), 67.8°(... | JVASP-146551 | 5.11 6.58 7.31
90 90 90
Mn 0.500 0.500 0.500
Mn 0.000 -0.000 -0.000
Se 0.516 0.177 0.193
Se 0.984 0.677 0.307
Se 0.016 0.323 0.693
Se 0.484 0.823 0.807
O 0.695 0.836 0.002
O 0.805 0.336 0.498
O 0.305 0.164 -0.002
O 0.195 0.664 0.502
O 0.304 0.268 0.577
O 0.442 0.428 0.251
O 0.058 0.928 0.249
O 0.696 0.732 0.423
O 0.942... |
Below is a description of a material. | The chemical formula is: SeClO.
The XRD pattern shows main peaks at: 17.3°(0.78), 20.9°(0.73), 24.0°(0.76), 28.2°(1.0), 30.2°(0.15), 33.3°(0.33), 34.9°(0.48), 35.4°(0.4), 37.4°(0.45), 41.8°(0.12), 42.2°(0.24), 45.5°(0.45), 50.1°(0.13), 51.6°(0.28), 52.9°(0.12), 54.2°(0.17), 58.5°(0.24), 61.1°(0.15), 62.8°(0.11), 80.4°(... | JVASP-134550 | 5.28 6.03 3.16
90 90 135
Se -0.123 0.365 0.000
Cl 0.091 0.152 0.000
O 0.231 -0.248 0.000 |
Below is a description of a material. | The chemical formula is: Sm3Tc.
The XRD pattern shows main peaks at: 8.7°(0.06), 26.5°(0.18), 30.2°(0.65), 34.0°(1.0), 35.5°(0.11), 39.5°(0.12), 46.4°(0.31), 51.1°(0.33), 54.2°(0.07), 58.4°(0.12), 60.5°(0.09), 62.8°(0.18), 63.8°(0.11), 71.5°(0.08), 83.1°(0.07), 85.1°(0.16).
Generate atomic structure description with la... | JVASP-122897 | 3.58 3.58 10.11
90 90 119
Sm 0.000 0.000 0.500
Sm 0.333 0.667 0.198
Sm 0.667 0.333 0.802
Tc 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BaNa2Cd.
The XRD pattern shows main peaks at: 21.0°(0.59), 21.9°(0.31), 29.9°(0.58), 30.5°(1.0), 37.4°(0.31), 42.8°(0.21), 44.6°(0.07), 48.2°(0.14), 48.6°(0.15), 49.8°(0.19), 53.5°(0.41), 54.6°(0.15), 62.2°(0.07), 63.5°(0.09), 66.7°(0.06), 67.7°(0.14), 70.5°(0.09), 74.8°(0.08), 86.5°(0.09), 87.... | JVASP-69291 | 4.22 4.22 8.13
90 90 90
Ba 0.500 0.500 0.000
Na 0.000 0.000 0.689
Na 0.000 0.000 0.311
Cd 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ce3Th3Si4.
The XRD pattern shows main peaks at: 21.3°(0.16), 22.9°(0.09), 25.6°(0.53), 26.9°(0.27), 31.5°(0.99), 32.6°(0.26), 33.6°(1.0), 36.6°(0.42), 43.4°(0.22), 48.3°(0.25), 51.1°(0.19), 53.4°(0.33), 54.8°(0.29), 55.3°(0.11), 58.0°(0.21), 65.2°(0.09), 67.0°(0.18), 72.2°(0.09), 88.3°(0.08).
G... | JVASP-102225 | 7.77 7.77 4.17
90 90 90
Ce 0.502 0.997 0.000
Ce 0.997 0.502 0.000
Ce 0.682 0.682 0.500
Th 0.319 0.319 0.500
Th 0.181 0.818 0.500
Th 0.818 0.181 0.500
Si 0.114 0.114 0.000
Si 0.884 0.884 0.000
Si 0.615 0.389 0.000
Si 0.389 0.615 0.000 |
Below is a description of a material. | The chemical formula is: Bi2O3.
The XRD pattern shows main peaks at: 26.5°(0.23), 29.5°(0.24), 30.4°(1.0), 40.1°(0.18), 46.8°(0.22), 52.9°(0.24), 56.3°(0.23), 56.8°(0.16), 73.2°(0.07), 80.4°(0.09), 85.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-154860 | 7.77 7.77 6.06
90 90 120
Bi 0.349 0.154 0.248
Bi 0.846 0.195 0.248
Bi 0.805 0.651 0.248
Bi 0.195 0.846 0.748
Bi 0.651 0.805 0.748
Bi 0.154 0.349 0.748
Bi 0.333 0.667 0.240
Bi 0.667 0.333 0.740
O 0.864 0.120 0.629
O 0.136 0.256 0.129
O 0.120 0.864 0.129
O 0.744 0.880 0.129
O 0.074 0.505 0.451
O 0.926 0.431 0.951
O 0.431... |
Below is a description of a material. | The chemical formula is: BaBiO3.
The XRD pattern shows main peaks at: 20.1°(0.09), 28.6°(1.0), 40.9°(0.28), 50.7°(0.41), 59.2°(0.18), 67.1°(0.18), 74.5°(0.06), 81.6°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-109204 | 4.41 4.41 4.41
89 89 89
Ba 0.500 0.500 0.500
Bi 0.000 0.000 0.000
O -0.000 0.500 0.000
O 0.500 0.000 -0.000
O 0.000 -0.000 0.500 |
Below is a description of a material. | The chemical formula is: PrCoGe.
The XRD pattern shows main peaks at: 12.8°(0.15), 25.0°(0.28), 25.8°(0.12), 30.4°(0.53), 33.1°(0.27), 33.7°(0.9), 39.1°(0.08), 40.2°(1.0), 43.5°(0.67), 50.8°(0.09), 51.2°(0.09), 56.1°(0.42), 57.7°(0.37), 59.8°(0.09), 63.2°(0.21), 71.7°(0.1), 73.5°(0.09), 74.9°(0.32), 77.6°(0.27), 89.5°(... | JVASP-56881 | 4.16 4.16 6.92
90 90 90
Pr 0.000 0.500 0.313
Pr 0.500 0.000 0.687
Co 0.000 0.000 0.000
Co 0.500 0.500 0.000
Ge 0.500 0.000 0.183
Ge 0.000 0.500 0.817 |
Below is a description of a material. | The chemical formula is: Ca2H6Pt.
The XRD pattern shows main peaks at: 21.2°(1.0), 24.6°(0.15), 35.0°(0.89), 41.3°(0.55), 50.3°(0.16), 55.2°(0.24), 56.8°(0.08), 62.8°(0.3), 67.1°(0.17), 73.9°(0.1), 77.9°(0.17), 84.5°(0.14), 88.4°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-157568 | 5.13 5.13 5.13
60 60 60
Ca 0.250 0.250 0.250
Ca 0.750 0.750 0.750
H 0.756 0.244 0.244
H 0.244 0.756 0.244
H 0.756 0.756 0.244
H 0.756 0.244 0.756
H 0.244 0.756 0.756
H 0.244 0.244 0.756
Pt 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: LiSiNiRu.
The XRD pattern shows main peaks at: 27.3°(0.13), 31.6°(0.63), 45.3°(1.0), 56.3°(0.14), 66.0°(0.15), 75.0°(0.19), 83.6°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-192625 | 4.01 4.01 4.01
60 60 60
Ru 0.000 -0.000 -0.000
Si 0.750 0.750 0.750
Li 0.250 0.250 0.250
Ni 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: AcB11.
The XRD pattern shows main peaks at: 15.3°(0.54), 20.2°(0.4), 22.0°(0.82), 22.7°(1.0), 24.1°(0.45), 26.6°(0.28), 30.6°(0.43), 32.1°(0.42), 35.3°(0.16), 36.0°(0.25), 37.3°(0.39), 38.9°(0.16), 40.5°(0.23), 41.2°(0.22), 42.7°(0.18), 43.6°(0.18), 44.8°(0.27), 45.5°(0.22), 46.3°(0.12), 49.1°(... | JVASP-125088 | 5.04 7.66 5.04
54 57 54
Ac 0.023 0.579 0.023
B 0.021 0.024 0.660
B 0.660 0.024 0.021
B 0.347 0.012 -0.008
B 0.963 0.244 0.963
B -0.008 0.012 0.347
B 0.202 0.783 0.202
B 0.232 0.171 0.608
B 0.608 0.171 0.232
B 0.414 0.857 0.772
B 0.765 0.267 0.765
B 0.772 0.857 0.414 |
Below is a description of a material. | The chemical formula is: ScGaIr2.
The XRD pattern shows main peaks at: 16.0°(0.25), 30.7°(0.63), 32.3°(0.12), 37.2°(0.94), 40.7°(0.11), 41.9°(1.0), 49.3°(0.06), 50.1°(0.13), 53.6°(0.33), 63.1°(0.18), 64.0°(0.07), 70.3°(0.48), 73.7°(0.14), 75.8°(0.07), 79.3°(0.09), 79.7°(0.09).
Generate atomic structure description with... | JVASP-183063 | 3.42 3.42 5.55
90 90 90
Sc 0.500 0.500 0.609
Ga -0.000 -0.000 0.905
Ir -0.000 -0.000 0.409
Ir 0.500 0.500 0.086 |
Below is a description of a material. | The chemical formula is: LiAlF2.
The XRD pattern shows main peaks at: 36.8°(1.0), 37.8°(0.63), 44.6°(0.05), 45.6°(0.21), 55.4°(0.3), 64.2°(0.27), 65.5°(0.29), 69.1°(0.09), 77.5°(0.08), 78.2°(0.06), 83.4°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-139087 | 6.19 6.19 6.19
26 26 26
Li 0.500 0.500 0.500
Al 0.000 0.000 0.000
F 0.105 0.105 0.105
F 0.895 0.895 0.895 |
Below is a description of a material. | The chemical formula is: NiCl.
The XRD pattern shows main peaks at: 31.1°(0.15), 36.1°(1.0), 52.0°(0.61), 64.9°(0.18), 76.6°(0.09), 87.7°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-35242 | 3.52 3.52 3.52
60 60 60
Ni 0.000 0.000 0.000
Cl 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: SrBeP.
The XRD pattern shows main peaks at: 11.1°(1.0), 22.4°(0.45), 29.2°(0.85), 31.4°(0.43), 33.9°(0.28), 37.2°(0.43), 41.8°(0.32), 43.4°(0.17), 45.4°(0.44), 48.0°(0.22), 54.9°(0.27), 60.7°(0.1), 65.5°(0.09), 66.4°(0.13), 68.7°(0.14), 69.9°(0.09), 71.3°(0.12), 73.3°(0.13), 74.1°(0.09), 78.9°(... | JVASP-114126 | 3.05 3.05 7.94
90 90 90
Sr 0.000 0.000 0.104
Be 0.000 0.000 0.480
P 0.000 0.000 0.740 |
Below is a description of a material. | The chemical formula is: LiGa3.
The XRD pattern shows main peaks at: 21.8°(0.3), 31.0°(0.25), 38.2°(1.0), 44.4°(0.48), 50.0°(0.13), 55.2°(0.08), 64.6°(0.3), 69.1°(0.06), 77.6°(0.34), 81.8°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-40308 | 4.08 4.08 4.08
90 90 90
Li 0.000 0.000 0.000
Ga 0.500 0.000 0.500
Ga 0.000 0.500 0.500
Ga 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: V3Si.
The XRD pattern shows main peaks at: 25.6°(0.08), 36.5°(1.0), 52.6°(0.64), 65.7°(0.2), 77.6°(0.09), 88.9°(0.25).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-54901 | 4.92 4.92 4.92
90 90 90
V 0.000 0.500 0.500
V 0.000 0.500 0.000
V 0.000 0.000 0.500
V 0.500 0.000 0.000
V 0.500 0.000 0.500
V 0.500 0.500 0.000
Si 0.000 0.000 0.000
Si 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: MgSiN2.
The XRD pattern shows main peaks at: 22.2°(0.06), 35.3°(1.0), 39.0°(0.1), 56.4°(0.17), 60.9°(0.26), 68.3°(0.24), 76.3°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-7813 | 4.61 4.61 5.20
116 116 89
Mg 0.250 0.750 0.500
Mg 0.000 0.000 0.000
Si 0.500 0.500 -0.000
Si 0.750 0.250 0.500
N 0.814 0.875 0.250
N 0.625 0.186 0.750
N 0.436 0.375 0.250
N 0.125 0.564 0.750 |
Below is a description of a material. | The chemical formula is: V.
The XRD pattern shows main peaks at: 41.1°(1.0), 47.8°(0.49), 69.9°(0.28), 84.4°(0.32), 89.1°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-16078 | 2.69 2.69 2.69
59 59 59
V 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: HfBe2Sb.
The XRD pattern shows main peaks at: 16.1°(0.06), 25.3°(1.0), 32.4°(0.26), 36.1°(0.48), 41.6°(0.65), 49.3°(0.34), 52.0°(0.17), 58.7°(0.2), 62.6°(0.15), 68.7°(0.3), 73.8°(0.1), 79.4°(0.09), 85.7°(0.07), 87.8°(0.08).
Generate atomic structure description with lattice lengths, angles, coo... | JVASP-73377 | 3.52 3.52 5.52
90 90 90
Hf 0.500 0.500 0.000
Be 0.000 0.000 0.800
Be 0.000 0.000 0.200
Sb 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: BaIBr.
The XRD pattern shows main peaks at: 20.2°(0.09), 22.0°(0.07), 26.8°(0.69), 28.3°(1.0), 31.8°(0.3), 33.4°(0.24), 35.3°(0.43), 36.6°(0.08), 38.0°(0.1), 40.9°(0.07), 45.8°(0.11), 48.3°(0.11), 50.9°(0.31), 52.9°(0.1), 56.3°(0.11), 58.3°(0.12), 59.1°(0.1), 62.2°(0.06).
Generate atomic struct... | JVASP-144632 | 5.09 8.75 10.15
90 90 90
Ba 0.250 0.731 0.625
Ba 0.750 0.269 0.375
Ba 0.750 0.769 0.125
Ba 0.250 0.231 0.875
I 0.250 0.471 0.170
I 0.750 0.529 0.830
I 0.750 0.029 0.670
I 0.250 0.971 0.330
Br 0.250 0.856 0.934
Br 0.750 0.144 0.066
Br 0.750 0.644 0.434
Br 0.250 0.356 0.566 |
Below is a description of a material. | The chemical formula is: SnBiAu.
The XRD pattern shows main peaks at: 22.1°(0.37), 25.6°(0.08), 36.6°(1.0), 43.2°(0.21), 52.7°(0.18), 57.8°(0.1), 65.8°(0.39), 70.4°(0.07), 77.7°(0.13), 82.0°(0.07), 89.1°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-160948 | 4.92 4.92 4.92
60 60 60
Sn 0.750 0.750 0.750
Bi 0.250 0.250 0.250
Au 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: MnCo2O6.
The XRD pattern shows main peaks at: 20.3°(1.0), 37.4°(0.41), 39.3°(0.09), 46.3°(0.45), 51.0°(0.11), 62.3°(0.1), 66.2°(0.14), 68.9°(0.11), 70.0°(0.13), 84.5°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-30237 | 6.14 2.83 5.46
90 100 76
Mn 0.333 0.333 0.333
Co -0.000 0.000 0.998
Co 0.667 0.666 0.669
O 0.020 0.490 0.232
O 0.344 0.828 0.561
O 0.685 0.157 0.896
O 0.322 0.839 0.105
O 0.647 0.177 0.435
O 0.981 0.509 0.771 |
Below is a description of a material. | The chemical formula is: CaAgO.
The XRD pattern shows main peaks at: 13.0°(0.3), 24.5°(1.0), 26.1°(0.23), 27.8°(0.24), 34.9°(0.39), 36.1°(0.37), 37.3°(0.1), 39.6°(0.08), 44.1°(0.21), 47.1°(0.18), 50.1°(0.12), 53.7°(0.13), 56.6°(0.17), 57.4°(0.1), 58.3°(0.06), 59.8°(0.07), 63.3°(0.15), 65.6°(0.1), 71.2°(0.1), 81.7°(0.05... | JVASP-117659 | 3.64 3.64 6.83
90 90 90
Ca 0.000 0.000 0.409
Ag 0.000 0.000 -0.016
O 0.000 0.000 0.687 |
Below is a description of a material. | The chemical formula is: BaNaPb.
The XRD pattern shows main peaks at: 19.1°(0.81), 22.0°(0.08), 31.4°(1.0), 37.0°(0.49), 45.0°(0.18), 49.3°(0.2), 55.8°(0.36), 59.6°(0.17), 65.5°(0.12), 68.9°(0.17), 74.4°(0.18), 77.6°(0.06), 86.1°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-66365 | 5.70 5.70 5.70
60 60 60
Ba 0.750 0.750 0.750
Na 0.000 0.000 0.000
Pb 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: CeB2C2.
The XRD pattern shows main peaks at: 23.4°(0.88), 23.8°(0.25), 33.7°(1.0), 41.4°(0.59), 47.9°(0.18), 48.8°(0.11), 54.0°(0.33), 54.8°(0.19), 59.8°(0.26), 60.4°(0.14), 70.8°(0.1), 75.2°(0.13), 75.7°(0.21), 80.0°(0.13), 81.3°(0.08), 84.8°(0.12), 86.1°(0.07).
Generate atomic structure descr... | JVASP-23506 | 5.37 5.37 3.73
90 90 90
Ce 0.500 0.500 0.000
Ce 0.000 0.000 0.000
B 0.137 0.637 0.500
B 0.637 0.863 0.500
B 0.863 0.363 0.500
B 0.363 0.137 0.500
C 0.838 0.662 0.500
C 0.338 0.838 0.500
C 0.662 0.162 0.500
C 0.162 0.338 0.500 |
Below is a description of a material. | The chemical formula is: LuRh2Pb.
The XRD pattern shows main peaks at: 26.8°(0.1), 38.3°(1.0), 55.2°(0.18), 69.2°(0.36), 81.9°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-41564 | 4.70 4.70 4.70
60 60 60
Lu 0.250 0.250 0.250
Rh 0.000 0.000 0.000
Rh 0.500 0.500 0.500
Pb 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: CaBH.
The XRD pattern shows main peaks at: 22.8°(0.67), 26.9°(0.85), 32.5°(1.0), 35.5°(0.56), 42.6°(0.79), 46.4°(0.15), 46.8°(0.16), 52.4°(0.12), 54.4°(0.18), 54.8°(0.2), 55.3°(0.09), 59.8°(0.16), 60.6°(0.12), 65.7°(0.19), 68.1°(0.08), 74.6°(0.13), 83.4°(0.1), 84.0°(0.09).
Generate atomic struc... | JVASP-137784 | 3.91 3.88 3.32
90 90 90
Ca 0.362 -0.279 0.000
B -0.176 0.221 0.000
H 0.136 0.222 0.000 |
Below is a description of a material. | The chemical formula is: Tb3UCo8Ge8.
The XRD pattern shows main peaks at: 4.4°(0.12), 24.1°(0.15), 31.8°(0.34), 36.6°(1.0), 45.5°(0.61), 66.4°(0.2), 75.5°(0.06), 78.3°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-145348 | 3.98 3.98 19.97
90 90 90
Tb 0.500 0.500 0.248
Tb 0.000 0.000 0.500
Tb 0.500 0.500 0.752
U 0.000 0.000 0.000
Co 0.000 0.500 0.877
Co 0.500 0.000 0.625
Co 0.500 0.000 0.123
Co 0.000 0.500 0.375
Co 0.000 0.500 0.625
Co 0.500 0.000 0.375
Co 0.000 0.500 0.123
Co 0.500 0.000 0.877
Ge 0.000 0.000 0.686
Ge 0.500 0.500 0.063
Ge... |
Below is a description of a material. | The chemical formula is: Ba2Mg3Si4.
The XRD pattern shows main peaks at: 16.1°(0.37), 20.6°(0.29), 21.6°(0.4), 22.8°(0.19), 26.4°(0.61), 28.2°(0.17), 30.3°(0.7), 30.9°(0.69), 31.3°(1.0), 32.6°(0.12), 33.2°(0.38), 39.0°(0.43), 43.3°(0.15), 44.7°(0.31), 49.8°(0.11), 50.5°(0.21), 51.8°(0.09), 56.7°(0.13), 59.7°(0.12), 65.... | JVASP-159554 | 6.49 6.49 15.68
85 85 41
Ba 0.059 0.059 0.134
Ba 0.941 0.941 0.866
Ba 0.158 0.158 0.410
Ba 0.842 0.842 0.590
Mg 0.662 0.662 0.795
Mg 0.106 0.106 0.654
Mg 0.338 0.338 0.205
Mg 0.220 0.220 0.931
Mg 0.780 0.780 0.069
Mg 0.894 0.894 0.346
Si 0.523 0.523 0.295
Si 0.721 0.721 0.245
Si 0.279 0.279 0.755
Si 0.438 0.438 0.443
S... |
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