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: TiCuSiAs.
The XRD pattern shows main peaks at: 9.4°(0.59), 31.5°(0.26), 38.3°(0.14), 40.6°(1.0), 46.3°(0.29), 51.2°(0.3), 61.4°(0.07), 65.7°(0.1), 71.5°(0.11), 75.4°(0.09), 89.3°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90856 | 3.57 3.57 9.40
90 90 90
Ti 0.750 0.750 0.785
Ti 0.250 0.250 0.215
Cu 0.250 0.750 0.500
Cu 0.750 0.250 0.500
Si 0.250 0.750 0.000
Si 0.750 0.250 0.000
As 0.750 0.750 0.307
As 0.250 0.250 0.693 |
Below is a description of a material. | The chemical formula is: DyB6.
The XRD pattern shows main peaks at: 21.7°(0.68), 30.9°(1.0), 38.1°(0.43), 44.3°(0.22), 49.9°(0.49), 55.0°(0.3), 64.4°(0.09), 68.9°(0.28), 73.2°(0.2), 77.4°(0.14), 85.6°(0.08), 89.7°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86097 | 4.09 4.09 4.09
90 90 90
Dy 0.000 0.000 0.000
B 0.199 0.500 0.500
B 0.500 0.801 0.500
B 0.500 0.199 0.500
B 0.801 0.500 0.500
B 0.500 0.500 0.199
B 0.500 0.500 0.801 |
Below is a description of a material. | The chemical formula is: Be2OsRu.
The XRD pattern shows main peaks at: 27.5°(1.0), 43.5°(0.64), 46.3°(0.23), 49.7°(0.21), 52.5°(0.09), 57.8°(0.23), 70.3°(0.13), 73.0°(0.07), 75.2°(0.12), 89.0°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64906 | 4.34 4.34 4.34
130 130 73
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500
Os 0.500 0.500 0.000
Ru 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: KBi.
The XRD pattern shows main peaks at: 13.6°(0.47), 14.4°(0.37), 15.4°(0.28), 17.5°(0.95), 18.8°(1.0), 19.6°(0.57), 21.5°(0.6), 26.6°(0.48), 27.3°(0.67), 28.1°(0.32), 29.4°(0.53), 30.3°(0.47), 31.6°(0.36), 32.0°(0.2), 32.8°(0.34), 34.6°(0.15), 37.0°(0.45), 38.0°(0.26), 38.9°(0.36), 50.6°(0.1... | JVASP-98225 | 7.30 13.44 14.22
113 90 90
K 0.125 0.557 0.845
K 0.634 0.360 0.885
K 0.866 0.860 0.885
K 0.366 0.640 0.115
K 0.296 0.039 0.397
K 0.796 0.461 0.603
K 0.704 0.961 0.603
K 0.204 0.539 0.397
K 0.134 0.140 0.115
K 0.569 0.307 0.345
K 0.931 0.807 0.345
K 0.431 0.693 0.655
K 0.375 0.057 0.845
K 0.875 0.443 0.155
K 0.625 0.943... |
Below is a description of a material. | The chemical formula is: VSe2.
The XRD pattern shows main peaks at: 14.2°(0.17), 28.7°(0.16), 34.1°(1.0), 42.6°(0.44), 54.4°(0.25), 54.7°(0.28), 59.4°(0.07), 62.9°(0.1), 66.0°(0.15), 71.7°(0.09), 80.8°(0.08), 85.0°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-10 | 3.36 3.36 6.22
90 90 120
V 0.000 0.000 0.000
Se 0.667 0.333 0.748
Se 0.333 0.667 0.252 |
Below is a description of a material. | The chemical formula is: TbMnSi.
The XRD pattern shows main peaks at: 24.0°(0.11), 24.6°(0.53), 25.3°(0.37), 34.8°(0.83), 35.5°(1.0), 38.6°(0.41), 40.3°(0.21), 42.6°(0.21), 43.5°(0.32), 51.0°(0.16), 53.9°(0.12), 55.9°(0.16), 57.2°(0.14), 58.3°(0.24), 59.6°(0.23), 60.8°(0.12), 68.3°(0.25), 71.7°(0.1), 74.7°(0.13), 80.8°... | JVASP-14014 | 4.16 7.04 7.41
90 90 90
Tb 0.250 0.501 0.186
Tb 0.750 0.499 0.814
Tb 0.250 0.001 0.314
Tb 0.750 0.999 0.686
Mn 0.750 0.861 0.060
Mn 0.250 0.139 0.940
Mn 0.750 0.361 0.440
Mn 0.250 0.639 0.560
Si 0.250 0.793 0.892
Si 0.750 0.207 0.108
Si 0.250 0.293 0.608
Si 0.750 0.707 0.392 |
Below is a description of a material. | The chemical formula is: Ba4NaBi.
The XRD pattern shows main peaks at: 14.8°(0.26), 17.1°(0.13), 24.3°(0.21), 28.5°(1.0), 29.8°(0.47), 34.6°(0.07), 37.8°(0.06), 38.8°(0.09), 42.7°(0.1), 45.4°(0.38), 49.7°(0.33), 52.2°(0.06), 58.3°(0.13), 59.1°(0.22), 67.6°(0.05), 69.6°(0.26), 73.0°(0.05), 80.1°(0.07).
Generate atomic s... | JVASP-64664 | 7.33 7.33 7.33
60 60 60
Ba 0.131 0.623 0.623
Ba 0.623 0.623 0.623
Ba 0.623 0.131 0.623
Ba 0.623 0.623 0.131
Na 0.000 0.000 0.000
Bi 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: SrFeO3.
The XRD pattern shows main peaks at: 33.4°(1.0), 41.2°(0.12), 48.0°(0.39), 59.8°(0.34), 70.2°(0.22), 80.0°(0.15), 89.6°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-22556 | 3.79 3.79 3.79
90 90 90
Sr 0.500 0.500 0.500
Fe 0.000 0.000 0.000
O 0.500 0.000 0.000
O 0.000 0.500 0.000
O 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: LuNi4Sn.
The XRD pattern shows main peaks at: 22.0°(0.12), 36.3°(0.61), 42.9°(1.0), 44.9°(0.18), 65.3°(0.21), 69.9°(0.29), 77.1°(0.23), 88.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86726 | 4.95 4.95 4.95
60 60 60
Lu 0.000 0.000 0.000
Ni 0.625 0.625 0.125
Ni 0.625 0.125 0.625
Ni 0.125 0.625 0.625
Ni 0.625 0.625 0.625
Sn 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: MoW3Se2S6.
The XRD pattern shows main peaks at: 2.6°(1.0), 5.2°(0.05), 13.0°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28634 | 3.23 3.23 34.14
90 90 120
Mo 0.333 0.667 0.093
W 0.333 0.667 0.472
W 0.667 0.333 0.282
W 0.667 0.333 0.655
Se 0.333 0.667 0.333
Se 0.333 0.667 0.232
S 0.333 0.667 0.701
S 0.667 0.333 0.048
S 0.667 0.333 0.426
S 0.667 0.333 0.139
S 0.667 0.333 0.518
S 0.333 0.667 0.609 |
Below is a description of a material. | The chemical formula is: Ba4CeMn3O12.
The XRD pattern shows main peaks at: 28.0°(0.67), 30.6°(1.0), 36.0°(0.05), 38.9°(0.09), 42.0°(0.35), 43.8°(0.1), 47.8°(0.12), 52.8°(0.21), 54.4°(0.16), 63.7°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-98550 | 10.15 10.15 10.15
33 33 33
Ba 0.283 0.283 0.283
Ba 0.131 0.131 0.131
Ba 0.717 0.717 0.717
Ba 0.869 0.869 0.869
Ce 0.000 0.000 0.000
Mn 0.414 0.414 0.414
Mn 0.586 0.586 0.586
Mn 0.500 0.500 0.500
O 0.777 0.311 0.777
O 0.606 0.606 0.163
O 0.163 0.606 0.606
O 0.394 0.394 0.837
O 0.837 0.394 0.394
O 0.223 0.223 0.689
O 0.3... |
Below is a description of a material. | The chemical formula is: Fe2SiO4.
The XRD pattern shows main peaks at: 20.0°(0.12), 22.7°(0.1), 24.9°(0.68), 31.8°(0.76), 34.6°(0.34), 35.2°(0.71), 36.1°(1.0), 38.0°(0.1), 39.3°(0.13), 49.9°(0.1), 51.1°(0.8), 53.7°(0.1), 56.4°(0.16), 57.4°(0.14), 61.8°(0.2), 64.8°(0.1), 65.4°(0.1), 71.1°(0.12), 81.5°(0.09), 84.4°(0.1).... | JVASP-89265 | 4.93 6.01 10.30
90 90 90
Fe 0.000 0.000 0.000
Fe 0.000 0.500 0.000
Fe 0.500 0.500 0.500
Fe 0.016 0.750 0.726
Fe 0.516 0.250 0.774
Fe 0.984 0.250 0.274
Fe 0.484 0.750 0.226
Fe 0.500 0.000 0.500
Si 0.570 0.750 0.904
Si 0.070 0.250 0.596
Si 0.430 0.250 0.096
Si 0.930 0.750 0.404
O 0.262 0.750 0.406
O 0.762 0.250 0.094
O 0... |
Below is a description of a material. | The chemical formula is: Ba14Na14LiN6.
The XRD pattern shows main peaks at: 8.7°(0.42), 10.1°(0.44), 17.5°(0.24), 26.4°(1.0), 28.8°(0.76), 37.0°(0.05), 44.8°(0.24), 52.2°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-97915 | 12.39 12.39 12.39
60 60 60
Ba 0.315 0.895 0.895
Ba 0.105 0.685 0.105
Ba 0.105 0.105 0.685
Ba 0.685 0.105 0.105
Ba 0.105 0.105 0.105
Ba 0.707 0.293 0.293
Ba 0.895 0.895 0.315
Ba 0.707 0.293 0.707
Ba 0.895 0.315 0.895
Ba 0.293 0.293 0.707
Ba 0.293 0.707 0.293
Ba 0.293 0.707 0.707
Ba 0.895 0.895 0.895
Ba 0.707 0.707 0.293... |
Below is a description of a material. | The chemical formula is: Ag2IO6.
The XRD pattern shows main peaks at: 19.3°(1.0), 30.9°(0.46), 32.0°(0.69), 36.2°(0.51), 37.7°(0.11), 45.1°(0.2), 49.1°(0.27), 56.4°(0.11), 57.0°(0.19), 59.8°(0.28), 67.3°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90228 | 5.79 5.79 5.79
57 57 57
Ag 0.788 0.788 0.788
Ag 0.212 0.212 0.212
I 0.000 0.000 0.000
O 0.909 0.196 0.652
O 0.652 0.909 0.196
O 0.196 0.652 0.909
O 0.091 0.804 0.348
O 0.348 0.091 0.804
O 0.804 0.348 0.091 |
Below is a description of a material. | The chemical formula is: Li4Mn3Cr3O12.
The XRD pattern shows main peaks at: 24.8°(1.0), 38.4°(0.19), 41.2°(0.23), 46.1°(0.4), 52.9°(0.1), 57.6°(0.13), 63.5°(0.22), 66.9°(0.05), 76.6°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-42300 | 5.19 5.19 8.79
99 80 65
Li 0.170 0.830 0.661
Li 0.830 0.170 0.339
Li 0.580 0.920 0.840
Li 0.920 0.580 0.160
Mn -0.000 0.000 -0.000
Mn 0.336 0.664 0.328
Mn 0.664 0.336 0.672
Cr 0.085 0.415 0.831
Cr 0.415 0.085 0.169
Cr 0.750 0.750 0.500
O 0.873 0.176 0.832
O 0.782 0.782 -0.000
O 0.567 0.874 0.326
O 0.526 0.526 0.500
O 0... |
Below is a description of a material. | The chemical formula is: CdAs2O6.
The XRD pattern shows main peaks at: 18.1°(0.05), 27.7°(1.0), 36.5°(0.33), 41.0°(0.06), 46.4°(0.21), 52.6°(0.37), 60.4°(0.21), 65.6°(0.11), 72.9°(0.06), 77.6°(0.06), 88.9°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86968 | 4.93 4.93 4.91
90 90 119
Cd 0.000 0.000 0.000
As 0.667 0.333 0.500
As 0.333 0.667 0.500
O 0.624 0.624 0.712
O 0.376 0.000 0.712
O -0.000 0.376 0.712
O 0.624 0.000 0.288
O 0.000 0.624 0.288
O 0.376 0.376 0.288 |
Below is a description of a material. | The chemical formula is: FeOF.
The XRD pattern shows main peaks at: 18.9°(0.57), 22.1°(0.45), 24.7°(0.99), 33.3°(0.73), 37.2°(0.57), 38.5°(0.27), 42.0°(0.7), 50.7°(0.29), 54.5°(1.0), 59.1°(0.07), 64.5°(0.13), 67.0°(0.43), 71.9°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-90532 | 4.84 5.46 4.84
116 59 116
Fe 0.143 0.430 0.143
Fe 0.347 0.041 0.347
Fe 0.674 0.022 0.674
O 0.070 0.223 0.423
O 0.423 0.223 0.731
O 0.731 0.223 0.070
F 0.272 0.761 0.932
F 0.557 0.761 0.272
F 0.932 0.761 0.557 |
Below is a description of a material. | The chemical formula is: Na2CuO2.
The XRD pattern shows main peaks at: 18.0°(0.13), 21.7°(1.0), 33.8°(0.45), 36.0°(0.34), 40.1°(0.36), 40.8°(0.68), 52.2°(0.27), 56.1°(0.08), 58.5°(0.41), 62.0°(0.09), 66.5°(0.07), 68.5°(0.12), 70.1°(0.11), 71.1°(0.07), 72.5°(0.09), 76.4°(0.09), 81.8°(0.06).
Generate atomic structure des... | JVASP-50332 | 5.61 5.61 5.61
132 149 57
Na 0.686 0.186 0.500
Na 0.314 0.814 0.500
Cu 0.000 0.500 0.500
O 0.367 0.367 0.000
O 0.633 0.633 -0.000 |
Below is a description of a material. | The chemical formula is: SmSb12Os4.
The XRD pattern shows main peaks at: 18.8°(0.29), 26.7°(0.32), 29.9°(1.0), 35.6°(0.48), 38.1°(0.1), 42.8°(0.5), 47.2°(0.58), 49.2°(0.14), 62.2°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86205 | 8.18 8.18 8.18
109 109 109
Sm 0.000 0.000 0.000
Sb 0.844 0.182 0.338
Sb 0.156 0.818 0.662
Sb 0.844 0.506 0.662
Sb 0.662 0.156 0.818
Sb 0.338 0.156 0.494
Sb 0.156 0.494 0.338
Sb 0.506 0.662 0.844
Sb 0.494 0.338 0.156
Sb 0.182 0.338 0.844
Sb 0.662 0.844 0.506
Sb 0.338 0.844 0.182
Sb 0.818 0.662 0.156
Os 0.000 0.500 0.000... |
Below is a description of a material. | The chemical formula is: Mo3WSe6S2.
The XRD pattern shows main peaks at: 2.5°(1.0).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28704 | 3.29 3.29 34.98
90 90 120
Mo 0.333 0.667 0.097
Mo 0.667 0.333 0.279
Mo 0.667 0.333 0.658
W 0.333 0.667 0.469
Se 0.333 0.667 0.327
Se 0.333 0.667 0.707
Se 0.667 0.333 0.420
Se 0.667 0.333 0.517
Se 0.333 0.667 0.231
Se 0.333 0.667 0.610
S 0.667 0.333 0.053
S 0.667 0.333 0.141 |
Below is a description of a material. | The chemical formula is: PdSe8Cl2.
The XRD pattern shows main peaks at: 12.8°(0.41), 15.8°(0.6), 18.6°(0.34), 20.6°(0.8), 22.6°(0.34), 28.6°(1.0), 29.2°(0.93), 30.3°(0.71), 32.4°(0.33), 33.5°(0.65), 35.6°(0.29), 36.8°(0.37), 37.7°(0.22), 44.1°(0.51), 45.5°(0.24), 48.4°(0.2), 50.5°(0.3), 51.7°(0.28), 55.8°(0.22), 57.9°(... | JVASP-60702 | 9.07 9.60 13.81
90 90 90
Pd 0.500 0.000 0.000
Pd 0.500 0.500 0.500
Pd 0.000 0.500 0.000
Pd 0.000 0.000 0.500
Se 0.089 0.384 0.374
Se 0.411 0.884 0.626
Se 0.589 0.616 0.126
Se 0.704 0.483 0.383
Se 0.588 0.312 0.272
Se 0.411 0.384 0.874
Se 0.089 0.884 0.126
Se 0.912 0.312 0.772
Se 0.377 0.156 0.472
Se 0.123 0.656 0.528
S... |
Below is a description of a material. | The chemical formula is: BaGe2.
The XRD pattern shows main peaks at: 22.2°(0.42), 24.6°(0.82), 26.0°(0.7), 26.3°(0.76), 30.3°(1.0), 31.8°(0.64), 32.2°(0.35), 32.7°(0.18), 33.6°(0.55), 34.8°(0.36), 36.2°(0.64), 37.4°(0.25), 38.9°(0.14), 40.2°(0.74), 42.4°(0.25), 47.2°(0.23), 53.5°(0.17), 54.8°(0.19), 59.4°(0.17), 62.7°(... | JVASP-97799 | 6.85 9.15 11.69
90 90 90
Ba 0.750 0.985 0.308
Ba 0.750 0.485 0.192
Ba 0.250 0.515 0.808
Ba 0.750 0.156 0.907
Ba 0.250 0.844 0.093
Ba 0.750 0.656 0.593
Ba 0.250 0.344 0.407
Ba 0.250 0.015 0.692
Ge 0.250 0.695 0.541
Ge 0.750 0.305 0.459
Ge 0.250 0.195 0.959
Ge 0.750 0.805 0.041
Ge 0.938 0.308 0.650
Ge 0.250 0.426 0.093
G... |
Below is a description of a material. | The chemical formula is: Te2Mo2WSe2S2.
The XRD pattern shows main peaks at: 3.0°(1.0), 12.1°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28565 | 3.35 3.35 29.23
89 90 120
Te 0.333 0.667 0.409
Te 0.333 0.667 0.279
Mo 0.334 0.667 0.115
Mo 0.667 0.333 0.344
W 0.333 0.666 0.583
Se 0.666 0.333 0.525
Se 0.666 0.333 0.640
S 0.667 0.334 0.063
S 0.667 0.334 0.166 |
Below is a description of a material. | The chemical formula is: LiSbF6.
The XRD pattern shows main peaks at: 19.3°(0.41), 21.4°(1.0), 24.2°(0.97), 33.2°(0.28), 38.7°(0.19), 40.9°(0.56), 41.9°(0.14), 43.5°(0.1), 49.5°(0.17), 54.1°(0.35), 56.2°(0.1), 64.0°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86436 | 5.43 5.43 5.43
55 55 55
Li 0.500 0.500 0.500
Sb 0.000 0.000 0.000
F 0.623 0.891 0.243
F 0.891 0.243 0.623
F 0.757 0.377 0.109
F 0.243 0.623 0.891
F 0.109 0.757 0.377
F 0.377 0.109 0.757 |
Below is a description of a material. | The chemical formula is: AlAs.
The XRD pattern shows main peaks at: 27.0°(1.0), 31.2°(0.18), 44.8°(0.6), 53.1°(0.41), 65.2°(0.1), 71.9°(0.18), 82.6°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-1372 | 4.05 4.05 4.05
60 60 60
Al 0.000 0.000 0.000
As 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: SrB6.
The XRD pattern shows main peaks at: 21.2°(0.43), 30.2°(1.0), 37.2°(0.43), 43.2°(0.24), 48.6°(0.49), 53.6°(0.21), 62.7°(0.09), 67.0°(0.32), 71.1°(0.22), 75.2°(0.13), 83.1°(0.08), 87.0°(0.17).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14873 | 4.19 4.19 4.19
90 90 90
Sr 0.000 0.000 0.000
B 0.203 0.500 0.500
B 0.500 0.500 0.797
B 0.500 0.500 0.203
B 0.500 0.203 0.500
B 0.500 0.797 0.500
B 0.797 0.500 0.500 |
Below is a description of a material. | The chemical formula is: SiS.
The XRD pattern shows main peaks at: 3.7°(1.0), 7.4°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28397 | 3.96 6.66 23.94
90 90 90
Si 0.000 0.000 0.522
Si 0.000 0.500 0.522
Si 0.500 0.000 0.466
Si 0.500 0.500 0.466
S 0.052 0.750 0.579
S 0.948 0.250 0.579
S 0.447 0.750 0.409
S 0.553 0.250 0.409 |
Below is a description of a material. | The chemical formula is: Ce2Al16Pt9.
The XRD pattern shows main peaks at: 25.4°(0.12), 26.5°(1.0), 29.2°(0.13), 29.9°(0.36), 30.9°(0.09), 32.5°(0.12), 32.8°(0.14), 35.9°(0.13), 39.7°(0.11), 40.7°(0.06), 43.0°(0.12), 43.5°(0.46), 45.1°(0.05), 47.9°(0.24), 49.8°(0.06), 51.7°(0.11).
Generate atomic structure description w... | JVASP-98284 | 4.16 11.18 11.18
65 79 79
Ce 0.773 0.227 0.227
Ce 0.227 0.773 0.773
Al 0.413 0.087 0.087
Al 0.609 0.509 0.273
Al 0.079 0.750 0.093
Al 0.921 0.907 0.250
Al 0.391 0.491 0.727
Al 0.000 0.611 0.389
Al -0.000 0.389 0.611
Al 0.204 0.104 0.488
Al 0.796 0.896 0.512
Al 0.391 0.727 0.491
Al 0.587 0.913 0.913
Al 0.921 0.250 0.907... |
Below is a description of a material. | The chemical formula is: Na2Si2Se5.
The XRD pattern shows main peaks at: 12.4°(0.14), 13.2°(0.07), 18.9°(0.21), 21.1°(0.35), 26.8°(0.23), 28.0°(1.0), 28.5°(0.76), 29.6°(0.29), 31.0°(0.27), 32.5°(0.39), 35.6°(0.11), 40.4°(0.15), 47.1°(0.56), 49.9°(0.16), 51.9°(0.11), 52.6°(0.11), 54.9°(0.23), 61.7°(0.09), 62.7°(0.1), 71... | JVASP-89025 | 9.41 9.41 10.91
90 90 90
Na 0.073 0.418 0.750
Na 0.927 0.582 0.250
Na 0.418 0.073 0.750
Na 0.582 0.927 0.250
Na 0.149 0.851 0.500
Na 0.851 0.149 0.000
Na 0.851 0.149 0.500
Na 0.149 0.851 0.000
Si 0.254 0.254 0.081
Si 0.746 0.746 0.581
Si 0.254 0.254 0.419
Si 0.746 0.746 0.919
Si 0.410 0.683 0.750
Si 0.317 0.590 0.250
S... |
Below is a description of a material. | The chemical formula is: NaI.
The XRD pattern shows main peaks at: 24.0°(0.94), 27.8°(1.0), 39.6°(0.75), 46.9°(0.45), 49.1°(0.3), 57.3°(0.14), 64.9°(0.35).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-1996 | 4.55 4.55 4.55
60 60 60
Na 0.000 0.000 0.000
I 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: LiMn5O3F5.
The XRD pattern shows main peaks at: 17.2°(0.16), 20.0°(0.31), 28.4°(0.57), 33.3°(0.84), 33.7°(1.0), 34.8°(0.07), 40.7°(0.34), 44.6°(0.15), 45.4°(0.07), 49.9°(0.1), 50.7°(0.09), 53.5°(0.34), 53.9°(0.17), 58.7°(0.39), 59.5°(0.18), 61.6°(0.07), 88.2°(0.07).
Generate atomic structure de... | JVASP-48166 | 6.33 6.28 6.28
59 59 59
Li 0.647 0.608 0.608
Mn 0.993 0.969 0.969
Mn 0.219 0.289 0.289
Mn 0.639 0.133 0.614
Mn 0.639 0.614 0.133
Mn 0.129 0.625 0.625
O 0.384 0.400 0.400
O 0.847 0.388 0.388
O 0.861 0.849 0.849
F 0.387 0.872 0.392
F 0.387 0.392 0.872
F 0.866 0.378 0.864
F 0.866 0.864 0.378
F 0.386 0.869 0.869 |
Below is a description of a material. | The chemical formula is: YCoC2.
The XRD pattern shows main peaks at: 24.7°(0.15), 29.8°(0.15), 35.4°(1.0), 39.2°(0.22), 40.0°(0.18), 49.8°(0.18), 50.6°(0.12), 51.2°(0.11), 56.5°(0.06), 57.3°(0.11), 66.9°(0.07), 67.7°(0.08), 69.7°(0.11), 74.3°(0.1), 74.9°(0.07), 81.6°(0.08), 86.1°(0.07).
Generate atomic structure descri... | JVASP-15345 | 3.57 3.76 3.76
106 90 90
Y 0.000 0.997 0.003
Co 0.500 0.615 0.385
C 0.500 0.152 0.544
C 0.500 0.456 0.848 |
Below is a description of a material. | The chemical formula is: Rb2PdI6.
The XRD pattern shows main peaks at: 14.4°(0.18), 14.7°(0.21), 16.6°(0.1), 24.6°(0.18), 26.0°(0.09), 27.0°(1.0), 27.7°(0.13), 28.0°(0.31), 28.6°(0.37), 29.0°(0.7), 30.2°(0.13), 33.7°(0.52), 34.9°(0.2), 36.5°(0.08), 43.3°(0.09), 45.0°(0.32), 46.3°(0.12), 47.5°(0.11), 50.0°(0.09), 55.6°(... | JVASP-97378 | 7.84 12.31 14.52
90 90 90
Rb 0.288 0.007 0.860
Rb 0.788 0.493 0.640
Rb 0.712 0.507 0.140
Rb 0.212 0.993 0.360
Rb 0.712 0.993 0.140
Rb 0.212 0.507 0.360
Rb 0.288 0.493 0.860
Rb 0.788 0.007 0.640
Pd 0.733 0.750 0.399
Pd 0.233 0.750 0.101
Pd 0.267 0.250 0.601
Pd 0.767 0.250 0.899
I 0.041 0.250 0.790
I 0.228 0.531 0.106
I ... |
Below is a description of a material. | The chemical formula is: TbTaO4.
The XRD pattern shows main peaks at: 23.8°(0.09), 28.0°(1.0), 30.3°(0.77), 32.7°(0.19), 33.7°(0.25), 35.0°(0.19), 36.9°(0.08), 46.3°(0.18), 47.7°(0.21), 48.6°(0.21), 52.4°(0.12), 53.2°(0.11), 55.5°(0.24), 57.3°(0.12), 57.8°(0.09), 59.6°(0.11), 61.3°(0.11), 63.1°(0.1), 71.0°(0.07), 74.6°... | JVASP-97984 | 5.16 5.35 5.48
90 90 96
Tb 0.000 0.750 0.765
Tb 0.000 0.250 0.235
Ta 0.500 0.250 0.695
Ta 0.500 0.750 0.305
O 0.732 0.009 0.562
O 0.268 0.491 0.562
O 0.268 0.991 0.438
O 0.732 0.509 0.438
O 0.251 0.600 0.082
O 0.749 0.900 0.082
O 0.749 0.400 0.918
O 0.251 0.100 0.918 |
Below is a description of a material. | The chemical formula is: Ni3Te2.
The XRD pattern shows main peaks at: 11.7°(0.11), 14.5°(0.16), 27.6°(0.64), 28.1°(0.25), 29.3°(0.16), 33.4°(0.35), 36.3°(0.24), 36.9°(0.39), 44.5°(1.0), 45.4°(0.66), 47.7°(0.37), 48.2°(0.35), 56.0°(0.12), 56.9°(0.1), 60.7°(0.09), 67.3°(0.14), 70.2°(0.22), 86.7°(0.11), 87.3°(0.11), 88.6°... | JVASP-98224 | 3.81 6.11 7.55
91 90 90
Ni 0.250 0.289 0.635
Ni 0.750 0.711 0.365
Ni 0.250 0.008 0.371
Ni 0.750 0.992 0.629
Ni 0.250 0.994 0.877
Ni 0.750 0.006 0.123
Te 0.250 0.718 0.118
Te 0.750 0.282 0.882
Te 0.250 0.713 0.619
Te 0.750 0.287 0.381 |
Below is a description of a material. | The chemical formula is: FeH8Cl2O4.
The XRD pattern shows main peaks at: 16.2°(0.49), 17.1°(0.83), 20.7°(0.58), 22.7°(0.8), 26.3°(0.3), 30.6°(1.0), 32.5°(0.27), 33.3°(0.14), 34.8°(0.17), 36.7°(0.14), 40.4°(0.1), 40.8°(0.14), 42.0°(0.74), 43.0°(0.37), 50.1°(0.17), 53.0°(0.16), 53.7°(0.27), 61.8°(0.27), 68.1°(0.1), 70.6°... | JVASP-98167 | 5.85 6.91 8.41
90 110 90
Fe -0.000 0.500 0.500
Fe 0.000 0.000 0.000
H 0.370 0.771 -0.001
H 0.630 0.271 0.501
H 0.630 0.229 0.001
H 0.372 0.775 0.185
H 0.628 0.275 0.315
H 0.628 0.225 0.815
H 0.372 0.725 0.685
H 0.370 0.729 0.499
H 0.109 0.427 0.207
H 0.109 0.073 0.707
H 0.891 0.573 0.793
H 0.113 0.073 0.348
H 0.887 0.5... |
Below is a description of a material. | The chemical formula is: Ba4TaZn.
The XRD pattern shows main peaks at: 15.5°(0.1), 25.5°(0.24), 30.0°(1.0), 31.4°(0.43), 36.4°(0.06), 45.0°(0.1), 47.9°(0.36), 52.4°(0.31), 61.6°(0.13), 62.4°(0.18), 71.5°(0.05), 73.7°(0.23), 77.3°(0.05), 85.1°(0.07).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-64045 | 6.98 6.98 6.98
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
Ta 0.250 0.250 0.250
Zn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4CaRe.
The XRD pattern shows main peaks at: 15.7°(0.19), 18.1°(0.07), 25.7°(0.18), 30.3°(1.0), 31.7°(0.45), 36.7°(0.07), 45.4°(0.09), 48.3°(0.35), 52.9°(0.3), 62.2°(0.13), 63.0°(0.19), 74.5°(0.22), 86.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-63912 | 6.92 6.92 6.92
60 60 60
Ba 0.119 0.627 0.627
Ba 0.627 0.627 0.627
Ba 0.627 0.119 0.627
Ba 0.627 0.627 0.119
Ca 0.250 0.250 0.250
Re 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4TeSe.
The XRD pattern shows main peaks at: 15.7°(0.14), 25.7°(0.2), 30.2°(1.0), 31.6°(0.53), 36.7°(0.09), 45.3°(0.08), 48.2°(0.36), 52.8°(0.34), 62.1°(0.13), 62.9°(0.22), 74.3°(0.24), 78.0°(0.05), 85.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-64003 | 6.93 6.93 6.93
60 60 60
Ba 0.125 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.125 0.625
Ba 0.625 0.625 0.125
Te 0.000 0.000 0.000
Se 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4NaGe.
The XRD pattern shows main peaks at: 15.0°(0.53), 24.7°(0.06), 29.0°(1.0), 30.3°(0.71), 35.2°(0.22), 38.4°(0.15), 46.2°(0.37), 50.6°(0.35), 53.1°(0.12), 59.4°(0.12), 60.1°(0.3), 63.1°(0.06), 65.3°(0.07), 70.9°(0.23), 74.3°(0.06), 81.7°(0.07), 82.3°(0.06).
Generate atomic structure desc... | JVASP-64584 | 7.22 7.22 7.22
60 60 60
Ba 0.131 0.623 0.623
Ba 0.623 0.623 0.623
Ba 0.623 0.131 0.623
Ba 0.623 0.623 0.131
Na 0.000 0.000 0.000
Ge 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4HgPb.
The XRD pattern shows main peaks at: 25.0°(0.4), 29.4°(1.0), 30.7°(0.27), 44.0°(0.19), 46.8°(0.37), 51.3°(0.29), 57.8°(0.08), 60.2°(0.13), 61.0°(0.11), 69.8°(0.1), 71.9°(0.22), 82.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64240 | 7.13 7.13 7.13
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
Hg 0.250 0.250 0.250
Pb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Bi3Sb.
The XRD pattern shows main peaks at: 22.3°(0.05), 27.2°(1.0), 37.9°(0.34), 39.8°(0.37), 44.4°(0.07), 45.6°(0.06), 48.8°(0.2), 56.1°(0.12), 59.0°(0.05), 62.0°(0.13), 64.7°(0.18), 70.9°(0.12), 72.2°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-107772 | 8.38 8.38 8.38
31 31 31
Bi 0.117 0.117 0.117
Bi 0.885 0.885 0.885
Bi 0.381 0.381 0.381
Sb 0.617 0.617 0.617 |
Below is a description of a material. | The chemical formula is: Ba4YNb.
The XRD pattern shows main peaks at: 15.2°(0.16), 25.0°(0.17), 29.4°(1.0), 30.7°(0.48), 35.6°(0.1), 44.0°(0.07), 46.9°(0.33), 51.3°(0.34), 60.2°(0.12), 61.0°(0.22), 72.0°(0.22), 75.5°(0.05), 83.0°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-64719 | 7.12 7.12 7.12
60 60 60
Ba 0.126 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.126 0.625
Ba 0.625 0.625 0.126
Y 0.000 0.000 0.000
Nb 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: K4MnMo4O15.
The XRD pattern shows main peaks at: 9.8°(0.15), 11.0°(0.21), 14.8°(0.1), 20.4°(0.51), 28.0°(0.85), 29.8°(1.0), 31.9°(0.15), 34.5°(0.19), 37.7°(0.11), 41.4°(0.11), 45.0°(0.06), 48.8°(0.14), 51.9°(0.1), 54.9°(0.12).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-97499 | 10.37 10.37 8.07
90 90 120
K 0.912 0.611 0.134
K 0.389 0.301 0.134
K 0.088 0.389 0.866
K 0.611 0.699 0.866
K 0.000 0.000 0.000
K 0.301 0.912 0.866
K 0.699 0.088 0.134
K 0.000 0.000 0.500
Mn 0.667 0.333 0.458
Mn 0.333 0.667 0.542
Mo 0.984 0.660 0.639
Mo 0.324 0.984 0.361
Mo 0.667 0.333 0.857
Mo 0.340 0.324 0.639
Mo 0.33... |
Below is a description of a material. | The chemical formula is: Ba4LiHf.
The XRD pattern shows main peaks at: 15.0°(0.32), 17.3°(0.14), 24.5°(0.14), 28.9°(1.0), 30.2°(0.57), 35.0°(0.11), 38.2°(0.09), 39.3°(0.09), 43.2°(0.07), 46.0°(0.37), 50.3°(0.34), 52.8°(0.08), 59.0°(0.13), 59.8°(0.25), 70.5°(0.25), 73.9°(0.05), 81.2°(0.08).
Generate atomic structure des... | JVASP-64377 | 7.25 7.25 7.25
60 60 60
Ba 0.128 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.128 0.624
Ba 0.624 0.624 0.128
Li 0.000 0.000 0.000
Hf 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Xe.
The XRD pattern shows main peaks at: 25.1°(1.0), 29.1°(0.5), 41.6°(0.38), 49.2°(0.47), 51.5°(0.13), 60.3°(0.06), 66.3°(0.15), 68.3°(0.17), 75.9°(0.11), 81.4°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-21210 | 4.34 4.34 4.34
119 119 60
Xe 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Rb2GeB4O9.
The XRD pattern shows main peaks at: 16.1°(0.06), 19.0°(0.07), 26.2°(1.0), 27.0°(0.33), 31.6°(0.19), 32.5°(0.09), 36.1°(0.1), 38.7°(0.09), 40.9°(0.16), 45.6°(0.16), 47.2°(0.1), 53.9°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-97677 | 6.60 9.96 13.21
90 90 90
Rb 0.778 0.376 0.119
Rb 0.222 0.876 0.881
Rb 0.253 0.655 0.117
Rb 0.747 0.155 0.883
Rb 0.771 0.155 0.366
Rb 0.229 0.655 0.634
Rb 0.707 0.431 0.626
Rb 0.293 0.931 0.374
Ge 0.244 0.158 0.616
Ge 0.756 0.658 0.384
Ge 0.741 0.648 0.871
Ge 0.259 0.148 0.129
B 0.130 0.350 0.755
B 0.870 0.850 0.245
B 0... |
Below is a description of a material. | The chemical formula is: BeReBi4.
The XRD pattern shows main peaks at: 17.0°(0.47), 19.7°(0.08), 27.9°(0.08), 32.9°(1.0), 34.4°(0.68), 39.9°(0.19), 43.7°(0.14), 52.6°(0.34), 57.7°(0.34), 60.6°(0.1), 68.1°(0.12), 68.9°(0.26), 75.1°(0.06), 81.9°(0.24), 86.1°(0.06).
Generate atomic structure description with lattice lengt... | JVASP-65101 | 6.39 6.39 6.39
60 60 60
Be 0.000 0.000 0.000
Re 0.250 0.250 0.250
Bi 0.124 0.625 0.625
Bi 0.625 0.625 0.625
Bi 0.625 0.124 0.625
Bi 0.625 0.625 0.124 |
Below is a description of a material. | The chemical formula is: Ca4BeW.
The XRD pattern shows main peaks at: 17.8°(0.43), 20.5°(0.43), 29.2°(0.45), 34.4°(1.0), 36.0°(0.26), 45.7°(0.13), 47.0°(0.2), 51.8°(0.17), 55.2°(0.31), 60.5°(0.19), 63.6°(0.11), 64.6°(0.1), 68.6°(0.08), 71.5°(0.12), 72.4°(0.09), 79.0°(0.06), 83.6°(0.09), 86.4°(0.2).
Generate atomic stru... | JVASP-65062 | 6.12 6.12 6.12
60 60 60
Ca 0.127 0.624 0.624
Ca 0.624 0.624 0.624
Ca 0.624 0.127 0.624
Ca 0.624 0.624 0.127
Be 0.000 0.000 0.000
W 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Na2Cr2O7.
The XRD pattern shows main peaks at: 14.5°(0.24), 18.4°(0.46), 20.1°(0.42), 25.7°(0.28), 27.1°(0.14), 27.6°(1.0), 28.3°(0.15), 29.0°(0.76), 29.7°(0.42), 32.9°(0.13), 33.5°(0.11), 38.3°(0.09), 39.3°(0.17), 41.8°(0.11), 45.1°(0.1), 46.8°(0.17), 47.3°(0.09), 49.5°(0.1), 50.0°(0.1), 53.1°... | JVASP-97570 | 7.37 6.98 6.95
96 88 118
Na 0.677 0.940 0.623
Na 0.323 0.060 0.377
Na 0.251 0.365 0.841
Na 0.749 0.635 0.159
Cr 0.200 0.825 0.870
Cr 0.800 0.175 0.130
Cr 0.761 0.508 0.656
Cr 0.239 0.492 0.344
O 0.209 0.324 0.503
O 0.791 0.676 0.497
O 0.375 0.456 0.169
O 0.625 0.544 0.831
O 0.353 0.747 0.442
O 0.647 0.253 0.558
O 0.237... |
Below is a description of a material. | The chemical formula is: BeCu4W.
The XRD pattern shows main peaks at: 23.0°(0.3), 26.6°(0.34), 37.9°(0.3), 44.8°(1.0), 46.9°(0.35), 60.1°(0.07), 61.8°(0.12), 68.5°(0.11), 73.3°(0.29), 81.1°(0.2), 85.7°(0.05), 87.2°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64983 | 4.74 4.74 4.74
60 60 60
Be 0.000 0.000 0.000
Cu 0.375 0.375 0.375
Cu 0.375 0.876 0.375
Cu 0.375 0.375 0.876
Cu 0.876 0.375 0.375
W 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Ce3Si8Ni2.
The XRD pattern shows main peaks at: 20.6°(0.11), 22.1°(0.18), 23.8°(0.14), 27.6°(0.05), 30.4°(0.33), 32.0°(0.1), 32.5°(0.16), 34.9°(1.0), 38.1°(0.14), 42.7°(0.2), 43.8°(0.19), 49.5°(0.09), 54.6°(0.08), 57.1°(0.19), 58.5°(0.08), 62.8°(0.13), 73.1°(0.12), 74.7°(0.06), 89.2°(0.05).
Gen... | JVASP-98036 | 4.14 4.24 13.12
90 99 90
Ce 0.000 0.000 0.000
Ce 0.688 0.500 0.375
Ce 0.312 0.500 0.625
Si 0.595 0.000 0.191
Si 0.405 0.000 0.809
Si 0.776 0.000 0.552
Si 0.224 0.000 0.448
Si 0.903 0.500 0.806
Si 0.097 0.500 0.194
Si 0.546 0.500 0.091
Si 0.454 0.500 0.909
Ni 0.866 0.000 0.733
Ni 0.134 0.000 0.267 |
Below is a description of a material. | The chemical formula is: SrV4Bi6O20.
The XRD pattern shows main peaks at: 12.7°(0.23), 13.7°(0.24), 14.3°(0.25), 15.2°(0.14), 21.3°(0.19), 25.6°(0.29), 26.5°(1.0), 27.1°(0.76), 27.5°(0.57), 28.9°(0.18), 31.6°(0.56), 31.9°(0.52), 33.8°(0.14), 35.2°(0.37), 40.8°(0.25), 42.5°(0.15), 44.1°(0.2), 44.6°(0.21), 47.8°(0.19), 5... | JVASP-98088 | 7.14 7.97 9.33
106 94 112
Sr 0.000 0.500 -0.000
V 0.052 0.776 0.756
V 0.653 0.102 0.738
V 0.948 0.224 0.244
V 0.347 0.898 0.262
Bi 0.569 0.704 0.917
Bi 0.192 0.215 0.669
Bi 0.808 0.785 0.331
Bi 0.431 0.296 0.083
Bi 0.657 0.370 0.488
Bi 0.343 0.630 0.512
O 0.113 0.739 0.279
O 0.634 0.868 0.687
O 0.870 0.664 0.849
O 0.32... |
Below is a description of a material. | The chemical formula is: RbVF3.
The XRD pattern shows main peaks at: 30.6°(1.0), 37.7°(0.25), 43.8°(0.5), 54.3°(0.37), 63.6°(0.28), 72.2°(0.16), 76.4°(0.08), 80.4°(0.09), 88.4°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-22587 | 4.14 4.14 4.14
90 90 90
Rb 0.000 0.000 0.000
V 0.500 0.500 0.500
F 0.000 0.500 0.500
F 0.500 0.000 0.500
F 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Sr2Ti2As2OF2.
The XRD pattern shows main peaks at: 9.1°(0.06), 25.9°(0.34), 31.2°(0.29), 31.8°(1.0), 32.6°(0.07), 36.4°(0.58), 39.2°(0.09), 44.7°(0.53), 46.6°(0.05), 47.6°(0.18), 49.1°(0.25), 52.4°(0.1), 55.9°(0.4), 61.0°(0.05), 65.1°(0.16), 67.4°(0.09), 74.3°(0.09), 74.9°(0.07), 76.9°(0.13), 8... | JVASP-89957 | 4.05 4.05 10.16
101 101 90
Sr 0.323 0.323 0.647
Sr 0.677 0.677 0.353
Ti 0.000 0.500 0.000
Ti 0.500 0.000 0.000
As 0.907 0.907 0.815
As 0.093 0.093 0.185
O 0.500 0.500 0.000
F 0.750 0.250 0.500
F 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: YMg.
The XRD pattern shows main peaks at: 23.5°(0.39), 33.5°(1.0), 41.4°(0.12), 48.2°(0.18), 54.3°(0.17), 60.0°(0.38), 70.5°(0.12), 75.5°(0.08), 80.4°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18912 | 3.78 3.78 3.78
90 90 90
Y 0.000 0.000 0.000
Mg 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: NiN6Cl2.
The XRD pattern shows main peaks at: 19.9°(1.0), 32.8°(0.91), 38.6°(0.41), 40.4°(0.19), 47.0°(0.6), 51.5°(0.14), 58.5°(0.33), 62.4°(0.15), 68.7°(0.29), 72.3°(0.14), 78.2°(0.15), 87.4°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90428 | 5.47 5.47 5.47
60 60 60
Ni 0.000 0.000 0.000
N 0.761 0.239 0.239
N 0.761 0.239 0.761
N 0.761 0.761 0.239
N 0.239 0.761 0.761
N 0.239 0.761 0.239
N 0.239 0.239 0.761
Cl 0.250 0.250 0.250
Cl 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: MnOF.
The XRD pattern shows main peaks at: 22.7°(0.12), 26.9°(1.0), 31.8°(0.07), 35.2°(0.54), 40.2°(0.17), 50.7°(0.13), 52.9°(0.17), 55.9°(0.07), 61.0°(0.11), 67.9°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-48091 | 4.71 3.04 14.03
90 90 90
Mn 0.030 0.000 0.001
Mn 0.894 0.000 0.669
Mn 0.042 0.000 0.333
Mn 0.458 0.500 0.833
Mn 0.470 0.500 0.501
Mn 0.606 0.500 0.169
O 0.196 0.500 0.934
O 0.304 0.000 0.434
O 0.644 0.000 0.567
O 0.768 0.000 0.231
O 0.856 0.500 0.067
O 0.732 0.500 0.731
F 0.823 0.500 0.396
F 0.677 0.000 0.896
F 0.231 0... |
Below is a description of a material. | The chemical formula is: Te6Mo3WSe2.
The XRD pattern shows main peaks at: 2.4°(1.0), 4.7°(0.18), 11.8°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-29104 | 3.50 3.50 37.38
89 90 120
Te 0.333 0.667 0.331
Te 0.667 0.334 0.040
Te 0.667 0.333 0.425
Te 0.667 0.333 0.139
Te 0.667 0.333 0.524
Te 0.333 0.667 0.233
Mo 0.333 0.667 0.089
Mo 0.333 0.667 0.474
Mo 0.667 0.333 0.282
W 0.667 0.333 0.657
Se 0.333 0.666 0.700
Se 0.333 0.667 0.614 |
Below is a description of a material. | The chemical formula is: Ba4MgBi.
The XRD pattern shows main peaks at: 15.0°(0.23), 17.3°(0.11), 24.6°(0.2), 29.0°(1.0), 30.3°(0.48), 35.1°(0.07), 38.4°(0.06), 39.4°(0.08), 43.4°(0.09), 46.1°(0.36), 50.5°(0.32), 53.0°(0.05), 59.3°(0.14), 60.0°(0.2), 68.7°(0.05), 70.8°(0.25), 74.2°(0.05), 81.5°(0.07).
Generate atomic st... | JVASP-64427 | 7.23 7.23 7.23
60 60 60
Ba 0.129 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.129 0.624
Ba 0.624 0.624 0.129
Mg 0.000 0.000 0.000
Bi 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: KBaZn.
The XRD pattern shows main peaks at: 18.9°(0.74), 31.0°(1.0), 36.6°(0.44), 44.5°(0.2), 48.7°(0.19), 55.2°(0.39), 58.9°(0.15), 64.7°(0.12), 68.1°(0.14), 73.5°(0.17), 76.7°(0.05), 85.0°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64129 | 5.76 5.76 5.76
60 60 60
K 0.000 0.000 0.000
Ba 0.750 0.750 0.750
Zn 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Ba4MnW.
The XRD pattern shows main peaks at: 16.0°(0.15), 18.5°(0.07), 26.2°(0.23), 30.9°(1.0), 32.3°(0.46), 37.4°(0.07), 46.3°(0.1), 49.3°(0.37), 54.0°(0.32), 63.5°(0.13), 64.3°(0.2), 76.1°(0.24), 88.0°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-64090 | 6.79 6.79 6.79
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
Mn 0.250 0.250 0.250
W 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4VSe.
The XRD pattern shows main peaks at: 15.5°(0.37), 25.4°(0.11), 29.8°(1.0), 31.2°(0.71), 36.2°(0.2), 39.6°(0.11), 47.6°(0.39), 52.1°(0.38), 54.7°(0.09), 61.2°(0.14), 62.0°(0.3), 73.2°(0.24), 76.8°(0.06), 84.5°(0.08), 85.2°(0.06).
Generate atomic structure description with lattice lengths... | JVASP-64314 | 7.02 7.02 7.02
60 60 60
Ba 0.127 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.127 0.624
Ba 0.624 0.624 0.127
V 0.000 0.000 0.000
Se 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4TaIn.
The XRD pattern shows main peaks at: 25.5°(0.29), 30.0°(1.0), 31.4°(0.39), 45.0°(0.13), 47.9°(0.38), 52.4°(0.29), 59.2°(0.06), 61.6°(0.13), 62.4°(0.16), 71.5°(0.06), 73.7°(0.22), 85.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-63956 | 6.98 6.98 6.98
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
Ta 0.000 0.000 0.000
In 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: TiCrAgS4.
The XRD pattern shows main peaks at: 15.0°(0.89), 20.0°(0.38), 20.7°(0.34), 25.6°(0.25), 29.2°(0.31), 29.8°(0.57), 30.2°(0.24), 31.1°(0.16), 32.7°(0.37), 33.2°(0.15), 33.8°(0.15), 38.1°(0.18), 40.0°(0.15), 40.7°(0.98), 41.5°(1.0), 42.2°(0.33), 52.7°(0.27), 53.4°(0.52), 65.3°(0.15), 68... | JVASP-107735 | 3.47 5.92 6.45
88 90 90
Ti 0.500 0.500 0.500
Cr 0.000 0.000 0.500
Ag 0.000 0.000 0.000
S 0.000 0.328 0.718
S 0.500 0.829 0.714
S 0.500 0.171 0.286
S 0.000 0.672 0.282 |
Below is a description of a material. | The chemical formula is: Ba4NbBi.
The XRD pattern shows main peaks at: 15.4°(0.06), 25.3°(0.32), 29.7°(1.0), 31.1°(0.4), 44.6°(0.13), 47.4°(0.4), 51.9°(0.33), 58.6°(0.06), 61.0°(0.14), 61.8°(0.16), 70.8°(0.07), 72.9°(0.24), 76.5°(0.06), 84.2°(0.07).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-64861 | 7.04 7.04 7.04
60 60 60
Ba 0.127 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.127 0.624
Ba 0.624 0.624 0.127
Nb 0.000 0.000 0.000
Bi 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4CaSn.
The XRD pattern shows main peaks at: 14.9°(0.26), 24.4°(0.14), 28.7°(1.0), 30.0°(0.58), 34.8°(0.13), 38.0°(0.07), 42.9°(0.06), 45.7°(0.36), 50.0°(0.34), 52.4°(0.06), 58.6°(0.12), 59.4°(0.25), 70.0°(0.24), 73.4°(0.05), 80.6°(0.07).
Generate atomic structure description with lattice leng... | JVASP-64780 | 7.30 7.30 7.30
60 60 60
Ba 0.119 0.627 0.627
Ba 0.627 0.627 0.627
Ba 0.627 0.119 0.627
Ba 0.627 0.627 0.119
Ca 0.250 0.250 0.250
Sn 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: KMoP2O8.
The XRD pattern shows main peaks at: 10.8°(0.38), 15.5°(0.14), 17.0°(0.36), 17.3°(0.55), 20.6°(0.24), 23.1°(1.0), 24.6°(0.73), 28.0°(0.38), 29.3°(0.14), 29.8°(0.29), 30.4°(0.18), 31.4°(0.15), 32.3°(0.09), 32.8°(0.29), 35.3°(0.3), 36.2°(0.15), 37.4°(0.13), 39.4°(0.15), 47.3°(0.21), 54.0... | JVASP-98798 | 5.08 11.40 11.76
90 90 90
K 0.718 0.061 0.633
K 0.782 0.439 0.133
K 0.282 0.939 0.367
K 0.218 0.561 0.867
Mo 0.741 0.833 0.878
Mo 0.759 0.667 0.378
Mo 0.259 0.167 0.122
Mo 0.241 0.333 0.622
P 0.254 0.861 0.061
P 0.754 0.361 0.439
P 0.746 0.139 0.939
P 0.246 0.639 0.561
P 0.264 0.642 0.193
P 0.764 0.142 0.307
P 0.736 0.... |
Below is a description of a material. | The chemical formula is: Ba4HgSb.
The XRD pattern shows main peaks at: 25.2°(0.34), 29.6°(1.0), 31.0°(0.37), 44.4°(0.15), 47.2°(0.36), 51.7°(0.32), 58.4°(0.07), 60.8°(0.12), 61.5°(0.15), 70.5°(0.08), 72.6°(0.22), 76.2°(0.05), 83.8°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-64512 | 7.07 7.07 7.07
60 60 60
Ba 0.121 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.121 0.626
Ba 0.626 0.626 0.121
Hg 0.250 0.250 0.250
Sb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: UNiSn.
The XRD pattern shows main peaks at: 23.1°(0.59), 26.7°(0.21), 38.2°(1.0), 45.1°(0.32), 55.1°(0.18), 69.0°(0.38), 81.7°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-53301 | 4.72 4.72 4.72
59 59 59
U 0.500 0.500 0.500
Ni 1.000 1.000 1.000
Sn 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4CdSe.
The XRD pattern shows main peaks at: 15.4°(0.15), 25.2°(0.19), 29.6°(1.0), 31.0°(0.55), 35.9°(0.1), 39.3°(0.05), 44.4°(0.08), 47.2°(0.35), 51.7°(0.34), 60.8°(0.13), 61.5°(0.21), 72.7°(0.22), 76.2°(0.06), 83.8°(0.07).
Generate atomic structure description with lattice lengths, angles, c... | JVASP-64184 | 7.07 7.07 7.07
60 60 60
Ba 0.121 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.121 0.626
Ba 0.626 0.626 0.121
Cd 0.250 0.250 0.250
Se 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: MnBeIr4.
The XRD pattern shows main peaks at: 21.4°(1.0), 41.6°(0.82), 43.6°(0.81), 50.8°(0.31), 55.7°(0.24), 67.7°(0.27), 74.6°(0.29), 78.7°(0.18), 89.3°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64945 | 5.09 5.09 5.09
60 60 60
Mn 0.750 0.750 0.750
Be 0.000 0.000 0.000
Ir 0.375 0.375 0.375
Ir 0.375 0.876 0.375
Ir 0.375 0.375 0.876
Ir 0.876 0.375 0.375 |
Below is a description of a material. | The chemical formula is: LiO.
The XRD pattern shows main peaks at: 23.3°(0.16), 33.1°(0.37), 35.2°(1.0), 40.8°(0.27), 49.1°(0.2), 59.1°(0.54), 70.8°(0.27).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86322 | 3.13 3.13 7.64
90 90 120
Li 0.000 0.000 0.000
Li 0.000 0.000 0.500
Li 0.333 0.667 0.250
Li 0.667 0.333 0.750
O 0.333 0.667 0.648
O 0.667 0.333 0.148
O 0.667 0.333 0.352
O 0.333 0.667 0.852 |
Below is a description of a material. | The chemical formula is: USb.
The XRD pattern shows main peaks at: 24.9°(0.18), 28.8°(1.0), 41.2°(0.77), 51.1°(0.3), 59.7°(0.13), 67.7°(0.39), 75.2°(0.29).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14756 | 4.38 4.38 4.38
59 59 59
U 0.500 0.500 0.500
Sb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Cr.
The XRD pattern shows main peaks at: 43.4°(1.0), 50.5°(0.4), 74.3°(0.25).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-16079 | 2.55 2.55 2.55
60 60 60
Cr 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: MnCoO4.
The XRD pattern shows main peaks at: 28.9°(1.0), 29.1°(1.0), 37.7°(0.93), 41.5°(0.2), 43.2°(0.17), 57.1°(0.52), 57.4°(0.55), 59.9°(0.15), 60.4°(0.15), 65.3°(0.15), 68.3°(0.09), 73.1°(0.42).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-47529 | 5.21 4.35 5.21
89 107 33
Mn 0.499 0.506 0.005
Co 0.499 0.006 0.505
O 0.194 0.117 0.700
O 0.195 0.006 0.202
O 0.802 0.006 0.808
O 0.804 0.896 0.310 |
Below is a description of a material. | The chemical formula is: LaAlH6.
The XRD pattern shows main peaks at: 21.1°(0.76), 27.3°(1.0), 32.4°(0.62), 34.7°(0.23), 42.9°(0.33), 44.7°(0.26), 48.2°(0.2), 51.6°(0.49), 56.3°(0.13), 60.8°(0.19), 66.5°(0.2), 67.9°(0.07), 73.3°(0.07), 74.6°(0.15), 77.2°(0.11), 79.8°(0.09).
Generate atomic structure description with la... | JVASP-91520 | 4.32 4.32 4.32
98 98 98
La 0.500 0.500 0.500
Al 0.000 0.000 0.000
H 0.938 0.292 0.292
H 0.292 0.292 0.938
H 0.292 0.938 0.292
H 0.062 0.708 0.708
H 0.708 0.708 0.062
H 0.708 0.062 0.708 |
Below is a description of a material. | The chemical formula is: Rb2MnCl6.
The XRD pattern shows main peaks at: 15.8°(0.35), 25.9°(0.61), 31.9°(1.0), 37.0°(0.86), 53.3°(0.55), 63.4°(0.3), 66.6°(0.17), 78.7°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-22670 | 6.88 6.88 6.88
60 60 60
Rb 0.250 0.250 0.250
Rb 0.750 0.750 0.750
Mn 0.000 0.000 0.000
Cl 0.234 0.766 0.766
Cl 0.766 0.234 0.234
Cl 0.766 0.234 0.766
Cl 0.766 0.766 0.234
Cl 0.234 0.234 0.766
Cl 0.234 0.766 0.234 |
Below is a description of a material. | The chemical formula is: Ag2F5.
The XRD pattern shows main peaks at: 20.5°(0.07), 24.9°(1.0), 26.9°(0.53), 27.9°(0.12), 29.4°(0.39), 29.8°(0.49), 32.2°(0.25), 35.4°(0.21), 38.4°(0.26), 40.5°(0.05), 42.0°(0.15), 42.8°(0.27), 43.4°(0.11), 48.7°(0.22), 50.8°(0.13), 52.3°(0.07), 54.9°(0.22), 62.7°(0.08).
Generate atomic st... | JVASP-97623 | 4.87 7.46 11.11
89 90 105
Ag 0.500 0.500 -0.000
Ag 0.500 0.000 0.500
Ag 0.061 0.721 0.250
Ag 0.939 0.279 0.750
Ag 0.500 -0.000 0.000
Ag 0.500 0.500 0.500
Ag 0.055 0.209 0.233
Ag 0.945 0.791 0.767
F 0.172 0.334 0.590
F 0.893 0.647 0.921
F 0.107 0.353 0.079
F 0.821 0.553 0.682
F 0.285 0.446 0.839
F 0.179 0.447 0.318
F 0.... |
Below is a description of a material. | The chemical formula is: CeTiO3.
The XRD pattern shows main peaks at: 22.6°(0.21), 32.2°(1.0), 39.7°(0.24), 46.2°(0.34), 52.1°(0.11), 57.5°(0.38), 67.4°(0.19), 72.1°(0.06), 76.7°(0.16), 81.2°(0.08), 85.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-49836 | 3.93 3.93 3.93
90 90 90
Ce 0.000 0.000 0.000
Ti 0.500 0.500 0.500
O 0.000 0.500 0.500
O 0.500 0.000 0.500
O 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: Te2MoWSeS.
The XRD pattern shows main peaks at: 2.5°(1.0), 5.0°(0.24), 7.5°(0.06), 12.6°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28959 | 3.40 3.40 35.14
89 89 120
Te 0.333 0.666 0.729
Te 0.667 0.333 0.414
Te 0.666 0.333 0.520
Te 0.334 0.668 0.621
Mo 0.333 0.666 0.467
Mo 0.667 0.333 0.270
W 0.333 0.667 0.091
W 0.667 0.334 0.675
Se 0.333 0.666 0.317
Se 0.333 0.667 0.224
S 0.667 0.334 0.048
S 0.666 0.333 0.133 |
Below is a description of a material. | The chemical formula is: LiSiCu2.
The XRD pattern shows main peaks at: 26.7°(0.05), 30.9°(0.53), 44.3°(1.0), 55.0°(0.12), 64.4°(0.16), 73.1°(0.13), 81.5°(0.31).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-15810 | 4.09 4.09 4.09
60 60 60
Li 0.500 0.500 0.500
Si 0.000 0.000 0.000
Cu 0.250 0.250 0.250
Cu 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: Zn2Ga2S5.
The XRD pattern shows main peaks at: 5.8°(0.57), 17.6°(0.18), 23.5°(0.39), 28.2°(0.63), 29.6°(0.24), 31.2°(0.18), 32.2°(1.0), 39.6°(0.59), 49.4°(0.67), 55.4°(0.19), 60.2°(0.15), 65.1°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-90114 | 3.69 3.69 15.28
83 83 60
Zn 0.866 0.866 0.401
Zn 0.134 0.134 0.599
Ga 0.724 0.724 0.828
Ga 0.276 0.276 0.172
S 0.500 0.500 0.500
S 0.773 0.773 0.682
S 0.227 0.227 0.318
S 0.632 0.632 0.104
S 0.368 0.368 0.896 |
Below is a description of a material. | The chemical formula is: SrO.
The XRD pattern shows main peaks at: 29.9°(0.94), 34.7°(1.0), 49.8°(0.63), 59.2°(0.43), 62.1°(0.21), 73.2°(0.1), 83.6°(0.28).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-1390 | 3.66 3.66 3.66
60 60 59
Sr 0.500 0.500 0.500
O 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Li2VO2F.
The XRD pattern shows main peaks at: 12.2°(1.0), 24.4°(0.26), 36.9°(0.25), 39.0°(0.16), 44.7°(0.86), 53.2°(0.11), 63.8°(0.27), 66.4°(0.19), 71.9°(0.06), 83.7°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-47962 | 2.82 2.82 7.28
90 90 120
Li 0.333 0.667 0.658
Li 0.667 0.333 0.342
V 0.000 0.000 0.000
O 0.333 0.667 0.164
O 0.667 0.333 0.836
F 0.000 0.000 0.500 |
Below is a description of a material. | The chemical formula is: NaVO2.
The XRD pattern shows main peaks at: 16.5°(0.47), 33.3°(0.12), 35.0°(0.07), 36.3°(0.24), 41.3°(1.0), 53.1°(0.08), 57.9°(0.27), 61.8°(0.26), 68.4°(0.06), 77.1°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-1879 | 5.65 5.65 5.65
30 30 30
Na 0.000 0.000 0.000
V 0.500 0.500 0.500
O 0.765 0.765 0.765
O 0.235 0.235 0.235 |
Below is a description of a material. | The chemical formula is: Nb3Si.
The XRD pattern shows main peaks at: 24.3°(0.12), 32.4°(0.36), 35.9°(1.0), 36.6°(0.58), 37.1°(0.42), 38.7°(0.16), 39.1°(0.43), 40.1°(0.74), 42.6°(0.3), 43.6°(0.06), 44.5°(0.16), 44.9°(0.18), 48.4°(0.06), 60.3°(0.06), 62.5°(0.14), 63.7°(0.14), 65.4°(0.15), 67.5°(0.06), 72.4°(0.07), 74.7°(... | JVASP-98688 | 5.22 10.28 10.28
90 90 90
Nb 0.476 0.603 0.766
Nb 0.217 0.153 0.835
Nb 0.717 0.335 0.847
Nb 0.283 0.835 0.347
Nb 0.783 0.653 0.335
Nb 0.783 0.847 0.165
Nb 0.283 0.665 0.153
Nb 0.764 0.560 0.037
Nb 0.264 0.963 0.060
Nb 0.264 0.537 0.440
Nb 0.764 0.940 0.463
Nb 0.236 0.440 0.963
Nb 0.736 0.037 0.940
Nb 0.736 0.463 0.560
... |
Below is a description of a material. | The chemical formula is: CSO.
The XRD pattern shows main peaks at: 22.9°(0.24), 29.6°(1.0), 35.3°(0.24), 37.7°(0.05), 46.7°(0.1), 52.6°(0.13), 56.3°(0.11), 61.5°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-5482 | 3.99 3.99 3.99
98 98 98
C 0.202 0.202 0.202
S 0.468 0.468 0.468
O -0.000 -0.000 -0.000 |
Below is a description of a material. | The chemical formula is: LiNiO2.
The XRD pattern shows main peaks at: 18.9°(1.0), 36.5°(0.46), 38.2°(0.18), 44.5°(0.76), 48.7°(0.14), 59.0°(0.16), 64.6°(0.22), 68.0°(0.15), 81.8°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-18433 | 4.97 4.97 4.97
33 33 33
Li 1.000 1.000 1.000
Ni 0.500 0.500 0.500
O 0.759 0.759 0.759
O 0.241 0.241 0.241 |
Below is a description of a material. | The chemical formula is: Te4MoW.
The XRD pattern shows main peaks at: 2.3°(1.0), 4.6°(0.15), 11.6°(0.05).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-29024 | 3.57 3.57 38.04
90 90 120
Te 0.333 0.667 0.330
Te 0.333 0.667 0.705
Te 0.667 0.333 0.047
Te 0.667 0.333 0.422
Te 0.667 0.333 0.142
Te 0.667 0.333 0.517
Te 0.333 0.667 0.234
Te 0.333 0.667 0.609
Mo 0.333 0.667 0.095
Mo 0.333 0.667 0.469
W 0.667 0.333 0.282
W 0.667 0.333 0.657 |
Below is a description of a material. | The chemical formula is: SnHgO3.
The XRD pattern shows main peaks at: 22.1°(0.1), 31.2°(1.0), 31.6°(0.89), 45.0°(0.46), 55.2°(0.18), 56.0°(0.41), 65.1°(0.14), 66.0°(0.13), 74.1°(0.18), 74.8°(0.17), 83.5°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-97985 | 5.74 5.74 5.74
59 59 59
Sn 0.500 0.500 0.500
Sn 0.000 0.000 0.000
Hg 0.750 0.750 0.750
Hg 0.250 0.250 0.250
O 0.147 0.750 0.353
O 0.750 0.353 0.147
O 0.353 0.147 0.750
O 0.853 0.250 0.647
O 0.647 0.853 0.250
O 0.250 0.647 0.853 |
Below is a description of a material. | The chemical formula is: PbBr2.
The XRD pattern shows main peaks at: 17.7°(0.98), 23.1°(0.49), 26.4°(0.34), 28.1°(0.12), 34.4°(1.0), 35.8°(0.36), 39.4°(0.19), 40.2°(0.14), 43.0°(0.47), 43.5°(0.21), 51.5°(0.09), 54.3°(0.2), 54.9°(0.11), 57.2°(0.14), 66.7°(0.08), 68.2°(0.19), 69.3°(0.14), 73.9°(0.1), 75.0°(0.2), 80.8°(0.... | JVASP-22721 | 7.10 7.10 4.58
90 90 90
Pb 0.000 0.000 0.000
Pb 0.500 0.500 0.500
Br 0.301 0.301 0.000
Br 0.699 0.699 0.000
Br 0.801 0.199 0.500
Br 0.199 0.801 0.500 |
Below is a description of a material. | The chemical formula is: Fe2B.
The XRD pattern shows main peaks at: 36.0°(0.5), 36.5°(1.0), 52.2°(0.84), 52.6°(0.4), 65.3°(0.29), 76.3°(0.06), 77.5°(0.11), 87.6°(0.12), 88.6°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-86154 | 4.28 4.28 4.28
109 109 108
Fe 0.250 0.750 0.000
Fe 0.250 0.250 0.500
Fe 0.750 0.250 1.000
Fe 0.750 0.750 0.500
B 0.750 0.250 0.500
B 0.250 0.750 0.500 |
Below is a description of a material. | The chemical formula is: HgHClO4.
The XRD pattern shows main peaks at: 15.6°(0.71), 18.8°(0.35), 20.3°(0.19), 24.5°(1.0), 29.3°(0.68), 31.1°(0.35), 35.0°(0.42), 36.8°(0.27), 38.1°(0.13), 38.9°(0.2), 39.3°(0.11), 40.3°(0.2), 44.8°(0.38), 46.6°(0.15), 48.7°(0.16), 50.5°(0.09), 52.1°(0.12), 56.9°(0.18), 64.1°(0.11), 69.6°... | JVASP-32197 | 4.73 7.23 11.39
90 90 90
Hg 0.436 0.000 0.750
Hg 0.564 0.000 0.250
Hg 0.436 0.500 0.750
Hg 0.564 0.500 0.250
H 0.455 0.750 0.413
H 0.455 0.250 0.087
H 0.545 0.250 0.587
H 0.545 0.750 0.913
Cl 0.002 0.750 0.557
Cl 0.002 0.250 0.943
Cl 0.998 0.250 0.443
Cl 0.998 0.750 0.057
O 0.420 0.250 0.659
O 0.069 0.582 0.129
O 0.069... |
Below is a description of a material. | The chemical formula is: YbAsPd.
The XRD pattern shows main peaks at: 29.8°(0.14), 33.6°(0.95), 36.9°(1.0), 39.8°(0.54), 43.3°(0.32), 45.5°(0.21), 55.3°(0.14), 59.9°(0.29), 60.3°(0.32), 64.6°(0.11), 72.4°(0.22), 73.3°(0.11), 75.3°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-16112 | 6.92 6.92 4.18
90 90 120
Yb -0.000 0.579 0.500
Yb 0.421 0.421 0.500
Yb 0.579 -0.000 0.500
As 0.667 0.333 0.000
As 0.333 0.667 0.000
As 0.000 0.000 0.500
Pd 0.242 -0.000 0.000
Pd 0.758 0.758 0.000
Pd -0.000 0.242 0.000 |
Below is a description of a material. | The chemical formula is: EuCuBi.
The XRD pattern shows main peaks at: 22.1°(0.07), 25.2°(0.27), 31.8°(1.0), 39.6°(0.61), 40.7°(0.09), 45.1°(0.14), 45.8°(0.07), 47.5°(0.06), 51.6°(0.23), 61.5°(0.3), 67.0°(0.23), 71.9°(0.09), 85.3°(0.07), 89.0°(0.13).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-85557 | 4.55 4.55 8.04
90 90 120
Eu 0.000 0.000 0.000
Eu 0.000 0.000 0.500
Cu 0.667 0.333 0.250
Cu 0.333 0.667 0.750
Bi 0.333 0.667 0.250
Bi 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: LiFeF3.
The XRD pattern shows main peaks at: 18.5°(0.93), 24.5°(0.4), 30.9°(0.5), 35.5°(0.29), 39.7°(0.07), 41.8°(0.3), 44.8°(1.0), 45.4°(0.24), 50.3°(0.13), 50.7°(0.5), 54.1°(0.08), 58.1°(0.2), 59.9°(0.25), 63.8°(0.16), 64.5°(0.07), 66.6°(0.12), 75.3°(0.07), 80.3°(0.19).
Generate atomic struct... | JVASP-43739 | 2.81 4.99 7.25
90 90 106
Li 0.000 0.000 0.000
Li 0.000 0.000 0.500
Fe 0.245 0.489 0.250
Fe 0.755 0.511 0.750
F 0.095 0.189 0.750
F 0.361 0.721 0.573
F 0.361 0.721 0.927
F 0.639 0.279 0.427
F 0.905 0.811 0.250
F 0.639 0.279 0.073 |
Below is a description of a material. | The chemical formula is: K2TcCl6.
The XRD pattern shows main peaks at: 15.7°(0.84), 18.2°(0.35), 25.9°(0.37), 30.4°(0.42), 31.8°(0.52), 36.9°(1.0), 53.2°(0.56), 66.5°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-3828 | 6.89 6.89 6.89
60 60 60
K 0.750 0.750 0.750
K 0.250 0.250 0.250
Tc 0.000 0.000 0.000
Cl 0.243 0.757 0.757
Cl 0.243 0.757 0.243
Cl 0.757 0.243 0.757
Cl 0.757 0.243 0.243
Cl 0.757 0.757 0.243
Cl 0.243 0.243 0.757 |
Below is a description of a material. | The chemical formula is: SmSb2Au.
The XRD pattern shows main peaks at: 8.7°(0.28), 26.7°(0.06), 33.6°(1.0), 35.4°(0.15), 39.1°(0.08), 40.6°(0.37), 49.3°(0.07), 54.9°(0.18), 58.8°(0.13), 69.4°(0.26), 70.5°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-91564 | 4.44 4.44 10.16
90 90 90
Sm 0.750 0.750 0.752
Sm 0.250 0.250 0.248
Sb 0.250 0.750 0.000
Sb 0.750 0.250 0.000
Sb 0.750 0.750 0.316
Sb 0.250 0.250 0.684
Au 0.250 0.750 0.500
Au 0.750 0.250 0.500 |
Below is a description of a material. | The chemical formula is: LaMgSi2.
The XRD pattern shows main peaks at: 9.6°(0.2), 19.2°(0.17), 20.7°(0.22), 23.8°(0.2), 26.6°(0.4), 29.6°(0.27), 32.7°(1.0), 33.8°(0.07), 41.8°(0.35), 51.6°(0.05), 57.6°(0.05), 60.5°(0.12), 70.5°(0.22).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-97732 | 4.33 4.33 18.75
96 96 90
La 0.548 0.798 0.596
La 0.298 0.048 0.096
La 0.702 0.952 0.904
La 0.452 0.202 0.404
Mg 0.375 0.625 0.250
Mg 0.875 0.125 0.250
Mg 0.125 0.875 0.750
Mg 0.625 0.375 0.750
Si 0.014 0.264 0.528
Si 0.236 0.486 0.972
Si 0.173 0.423 0.845
Si 0.077 0.327 0.655
Si 0.986 0.736 0.472
Si 0.764 0.514 0.028
S... |
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