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: RbMg6Mo.
The XRD pattern shows main peaks at: 15.8°(0.24), 23.5°(0.47), 27.6°(0.24), 32.0°(0.24), 35.0°(0.26), 36.6°(1.0), 45.1°(0.11), 46.4°(0.18), 48.1°(0.14), 57.0°(0.17), 63.8°(0.19), 68.7°(0.18), 69.7°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-92204 | 6.46 6.46 5.13
90 90 119
Rb 0.083 0.417 0.250
Mg 0.118 0.934 0.250
Mg 0.566 0.382 0.250
Mg 0.566 0.934 0.250
Mg 0.435 0.593 0.750
Mg 0.907 0.065 0.750
Mg 0.907 0.593 0.750
Mo 0.417 0.083 0.750 |
Below is a description of a material. | The chemical formula is: Fe2O3.
The XRD pattern shows main peaks at: 25.4°(0.75), 34.6°(1.0), 37.8°(1.0), 43.1°(0.26), 46.1°(0.08), 52.2°(0.38), 61.0°(0.08), 66.2°(0.33), 68.2°(0.44), 80.7°(0.1).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-87336 | 4.76 4.76 13.30
90 90 120
Fe 0.000 0.000 0.346
Fe 0.333 0.667 0.513
Fe 0.333 0.667 0.821
Fe 0.333 0.667 0.013
Fe 0.667 0.333 0.179
Fe 0.667 0.333 0.487
Fe 0.333 0.667 0.321
Fe 0.667 0.333 0.679
Fe 0.000 0.000 0.846
Fe 0.000 0.000 0.154
Fe 0.000 0.000 0.654
Fe 0.667 0.333 0.987
O 0.667 0.020 0.083
O 0.333 0.353 0.417
O ... |
Below is a description of a material. | The chemical formula is: Ba4YV.
The XRD pattern shows main peaks at: 15.4°(0.31), 25.2°(0.11), 29.7°(1.0), 31.0°(0.56), 36.0°(0.17), 39.4°(0.09), 47.3°(0.34), 51.8°(0.33), 54.4°(0.08), 60.9°(0.12), 61.7°(0.23), 72.8°(0.22), 84.0°(0.07), 84.7°(0.05).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-64394 | 7.06 7.06 7.06
60 60 60
Ba 0.128 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.128 0.624
Ba 0.624 0.624 0.128
Y 0.000 0.000 0.000
V 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4TeBr.
The XRD pattern shows main peaks at: 15.3°(0.14), 25.0°(0.19), 29.5°(1.0), 30.8°(0.54), 35.7°(0.1), 44.1°(0.09), 46.9°(0.35), 51.4°(0.36), 60.4°(0.13), 61.1°(0.21), 72.1°(0.22), 75.7°(0.05), 83.2°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-64751 | 7.11 7.11 7.11
60 60 60
Ba 0.123 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.123 0.626
Ba 0.626 0.626 0.123
Te 0.000 0.000 0.000
Br 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4ZnGa.
The XRD pattern shows main peaks at: 15.3°(0.31), 25.1°(0.11), 29.5°(1.0), 30.8°(0.64), 35.7°(0.16), 39.1°(0.08), 44.1°(0.05), 47.0°(0.36), 51.4°(0.36), 54.0°(0.07), 60.4°(0.13), 61.1°(0.24), 72.2°(0.23), 75.7°(0.06), 83.2°(0.07), 83.9°(0.06).
Generate atomic structure description with... | JVASP-64339 | 7.11 7.11 7.11
60 60 60
Ba 0.126 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.126 0.625
Ba 0.625 0.625 0.126
Zn 0.000 0.000 0.000
Ga 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4GaSi.
The XRD pattern shows main peaks at: 15.6°(0.54), 25.6°(0.07), 30.1°(1.0), 31.5°(0.75), 36.5°(0.23), 39.9°(0.15), 48.1°(0.33), 52.6°(0.36), 55.2°(0.11), 61.8°(0.12), 62.6°(0.29), 65.8°(0.05), 68.1°(0.06), 74.0°(0.23), 77.6°(0.06), 85.5°(0.07), 86.2°(0.06).
Generate atomic structure des... | JVASP-63980 | 6.96 6.96 6.96
60 60 60
Ba 0.123 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.123 0.626
Ba 0.626 0.626 0.123
Ga 0.250 0.250 0.250
Si 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BeCuBr.
The XRD pattern shows main peaks at: 31.5°(0.2), 32.6°(0.25), 35.6°(1.0), 46.0°(0.19), 56.0°(0.19), 60.2°(0.19), 66.4°(0.18), 68.1°(0.14), 86.8°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65076 | 3.28 3.28 5.49
90 90 120
Be 0.000 0.000 0.001
Cu 0.667 0.333 0.740
Br 0.333 0.667 0.260 |
Below is a description of a material. | The chemical formula is: WOF4.
The XRD pattern shows main peaks at: 19.6°(0.95), 26.4°(1.0), 27.8°(0.4), 38.7°(0.42), 39.7°(0.12), 44.6°(0.3), 45.7°(0.09), 48.3°(0.18), 50.1°(0.17), 54.3°(0.13), 56.7°(0.2), 57.4°(0.07), 62.1°(0.08), 64.3°(0.16), 65.0°(0.11), 65.8°(0.17), 78.3°(0.1), 79.7°(0.12), 83.0°(0.1), 85.0°(0.07)... | JVASP-48933 | 3.97 4.95 4.95
99 113 66
W -0.002 0.000 -0.000
O 0.560 0.000 -0.000
F -0.009 0.360 0.190
F 0.801 0.190 0.640
F 0.350 0.810 0.360
F 0.161 0.640 0.810 |
Below is a description of a material. | The chemical formula is: KMn6P7O24.
The XRD pattern shows main peaks at: 6.6°(0.32), 17.3°(0.4), 21.8°(0.11), 27.3°(0.18), 28.8°(0.88), 29.4°(1.0), 30.3°(0.42), 33.1°(0.45), 33.7°(0.21), 34.2°(0.15), 35.0°(0.27), 35.6°(0.09), 41.5°(0.15), 43.3°(0.18), 43.9°(0.23), 53.5°(0.1), 54.7°(0.09), 56.4°(0.11), 58.7°(0.1), 61.0°... | JVASP-98002 | 5.38 6.58 26.74
90 90 107
K 0.781 0.376 0.750
K 0.219 0.624 0.250
Mn 0.623 0.278 0.317
Mn 0.688 0.685 0.045
Mn 0.312 0.315 0.545
Mn 0.312 0.315 0.955
Mn 0.688 0.685 0.455
Mn 0.377 0.722 0.817
Mn 0.709 0.086 0.598
Mn 0.709 0.086 0.902
Mn 0.291 0.914 0.402
Mn 0.623 0.278 0.183
Mn 0.377 0.722 0.683
Mn 0.291 0.914 0.098
P ... |
Below is a description of a material. | The chemical formula is: Rb2SnBr6.
The XRD pattern shows main peaks at: 14.4°(0.27), 16.7°(0.11), 29.1°(0.9), 33.7°(1.0), 48.4°(0.7), 57.4°(0.38), 60.2°(0.23), 70.8°(0.11), 80.8°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-22649 | 7.53 7.53 7.53
60 60 60
Rb 0.250 0.250 0.250
Rb 0.750 0.750 0.750
Sn 0.000 0.000 0.000
Br 0.752 0.248 0.248
Br 0.248 0.752 0.752
Br 0.248 0.248 0.752
Br 0.752 0.248 0.752
Br 0.752 0.752 0.248
Br 0.248 0.752 0.248 |
Below is a description of a material. | The chemical formula is: Be2TlCd.
The XRD pattern shows main peaks at: 20.8°(0.05), 24.5°(1.0), 38.1°(0.72), 38.8°(0.31), 42.3°(0.13), 45.2°(0.21), 52.1°(0.27), 58.7°(0.09), 61.1°(0.16), 63.6°(0.14), 65.9°(0.07), 74.5°(0.09), 77.1°(0.09), 78.7°(0.17), 81.5°(0.08), 88.7°(0.06).
Generate atomic structure description with... | JVASP-64996 | 5.13 5.13 5.13
133 133 67
Be 0.000 0.000 0.000
Be 0.250 0.750 0.500
Tl 0.750 0.250 0.500
Cd 0.500 0.500 0.000 |
Below is a description of a material. | The chemical formula is: YbO.
The XRD pattern shows main peaks at: 32.9°(1.0), 38.2°(0.81), 55.2°(0.56), 65.8°(0.49), 69.1°(0.19), 81.8°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-1291 | 3.33 3.33 3.33
59 60 59
Yb 0.000 0.000 0.000
O 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: Cu2OF2.
The XRD pattern shows main peaks at: 17.8°(1.0), 30.9°(0.12), 36.2°(0.61), 44.6°(0.19), 48.6°(0.07), 58.6°(0.21), 64.4°(0.09), 65.3°(0.07), 76.9°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-50768 | 5.72 5.72 6.46
63 63 90
Cu 0.000 0.000 0.000
Cu 0.500 0.000 0.000
Cu 0.000 0.000 0.500
Cu 0.000 0.500 0.500
O 0.875 0.125 0.750
O 0.125 0.875 0.250
F 0.382 0.132 0.736
F 0.132 0.382 0.236
F 0.868 0.618 0.764
F 0.618 0.868 0.264 |
Below is a description of a material. | The chemical formula is: H5C2NO4.
The XRD pattern shows main peaks at: 13.0°(0.4), 18.0°(0.38), 20.7°(0.12), 25.0°(0.08), 26.1°(0.79), 28.6°(0.16), 29.0°(0.2), 30.2°(0.43), 30.9°(1.0), 33.0°(0.16), 35.1°(0.29), 35.7°(0.12), 37.5°(0.12), 38.5°(0.15), 40.4°(0.17), 42.1°(0.29), 51.8°(0.08), 53.7°(0.08), 63.2°(0.07).
Gener... | JVASP-98573 | 4.34 7.19 13.67
90 90 98
H 0.965 0.815 0.446
H 0.411 0.251 0.521
H 0.202 0.913 0.935
H 0.704 0.755 0.359
H 0.035 0.685 0.946
H 0.704 0.255 0.141
H 0.589 0.249 0.021
H 0.411 0.751 0.979
H 0.900 0.011 0.767
H 0.035 0.185 0.554
H 0.100 0.989 0.233
H 0.589 0.749 0.479
H -0.202 0.587 0.435
H 0.296 0.245 0.641
H -0.202 0.087... |
Below is a description of a material. | The chemical formula is: Ba4LiBe.
The XRD pattern shows main peaks at: 14.9°(1.0), 28.7°(0.7), 30.0°(0.77), 34.8°(0.39), 38.1°(0.27), 45.7°(0.24), 50.1°(0.28), 52.5°(0.23), 58.7°(0.09), 59.5°(0.34), 62.4°(0.09), 64.6°(0.12), 70.1°(0.16), 81.4°(0.07), 84.0°(0.06), 85.9°(0.06).
Generate atomic structure description with ... | JVASP-64150 | 7.29 7.29 7.29
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
Be 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: K2SnO6.
The XRD pattern shows main peaks at: 17.9°(0.67), 24.0°(0.22), 26.6°(0.73), 27.8°(0.13), 36.2°(0.23), 38.9°(1.0), 45.5°(0.1), 47.0°(0.28), 54.8°(0.14), 55.5°(0.23), 62.6°(0.18), 64.4°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-90344 | 5.02 5.02 5.02
83 83 83
K 0.651 0.651 0.651
K 0.349 0.349 0.349
Sn 0.000 0.000 0.000
O 0.932 0.103 0.589
O 0.589 0.932 0.103
O 0.103 0.589 0.932
O 0.068 0.897 0.411
O 0.411 0.068 0.897
O 0.897 0.411 0.068 |
Below is a description of a material. | The chemical formula is: BeFe4Ge.
The XRD pattern shows main peaks at: 23.3°(0.38), 27.0°(0.15), 38.5°(0.17), 45.5°(1.0), 47.6°(0.53), 55.6°(0.09), 61.1°(0.07), 62.8°(0.05), 69.6°(0.05), 74.5°(0.27), 82.5°(0.24).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64918 | 4.68 4.68 4.68
60 60 60
Be 0.000 0.000 0.000
Fe 0.374 0.374 0.374
Fe 0.374 0.877 0.374
Fe 0.374 0.374 0.877
Fe 0.877 0.374 0.374
Ge 0.750 0.750 0.750 |
Below is a description of a material. | The chemical formula is: As2PbO4.
The XRD pattern shows main peaks at: 13.5°(0.78), 18.0°(0.3), 22.3°(0.3), 25.6°(0.75), 26.8°(0.45), 28.0°(0.93), 28.8°(0.66), 29.9°(0.76), 30.3°(1.0), 32.6°(0.48), 33.5°(0.44), 34.5°(0.29), 37.3°(0.25), 38.9°(0.2), 41.2°(0.24), 42.3°(0.19), 48.2°(0.25), 50.8°(0.25), 52.1°(0.21), 57.6°(... | JVASP-97817 | 6.11 7.08 11.81
90 90 112
As 0.007 0.618 0.355
As 0.493 0.382 0.855
As 0.993 0.382 0.645
As 0.507 0.618 0.145
As 0.220 0.285 0.420
As 0.280 0.715 0.920
As 0.780 0.715 0.580
As 0.720 0.285 0.080
Pb 0.103 0.011 0.149
Pb 0.897 0.989 0.851
Pb 0.603 0.011 0.351
Pb 0.397 0.989 0.649
O 0.711 0.804 0.234
O 0.789 0.196 0.734
O ... |
Below is a description of a material. | The chemical formula is: Mg3Sb2.
The XRD pattern shows main peaks at: 22.4°(0.35), 24.4°(0.27), 25.6°(1.0), 33.4°(0.54), 39.3°(0.53), 43.7°(0.41), 46.8°(0.26), 47.5°(0.2), 52.5°(0.14), 60.2°(0.15), 63.3°(0.16), 68.6°(0.09), 71.3°(0.09), 74.3°(0.15).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-86379 | 4.58 4.58 7.29
90 90 120
Mg 0.000 0.000 0.000
Mg 0.333 0.667 0.368
Mg 0.667 0.333 0.632
Sb 0.333 0.667 0.773
Sb 0.667 0.333 0.227 |
Below is a description of a material. | The chemical formula is: KBaMn.
The XRD pattern shows main peaks at: 18.9°(0.77), 31.1°(1.0), 36.6°(0.43), 44.5°(0.18), 48.8°(0.18), 55.3°(0.37), 59.0°(0.14), 64.8°(0.11), 68.2°(0.13), 73.6°(0.15), 76.8°(0.05), 85.1°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-63935 | 5.76 5.76 5.76
60 60 60
K 0.000 0.000 0.000
Ba 0.750 0.750 0.750
Mn 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: CeSi2Ag.
The XRD pattern shows main peaks at: 10.0°(0.14), 21.8°(0.11), 23.4°(0.14), 29.3°(0.1), 30.2°(0.17), 33.1°(0.19), 33.8°(1.0), 39.6°(0.08), 43.1°(0.2), 46.3°(0.1), 53.5°(0.1), 55.3°(0.09), 56.0°(0.11), 62.6°(0.11), 65.2°(0.07), 71.1°(0.06), 72.9°(0.1).
Generate atomic structure descript... | JVASP-90861 | 4.21 4.19 9.11
103 90 90
Ce 0.750 0.404 0.808
Ce 0.250 0.596 0.192
Si 0.750 0.032 0.063
Si 0.250 0.968 0.937
Si 0.750 0.163 0.325
Si 0.250 0.837 0.675
Ag 0.750 0.748 0.497
Ag 0.250 0.252 0.503 |
Below is a description of a material. | The chemical formula is: MnTe.
The XRD pattern shows main peaks at: 28.7°(1.0), 30.0°(0.05), 39.1°(0.55), 43.0°(0.49), 52.5°(0.35), 53.3°(0.07), 59.5°(0.15), 70.1°(0.21), 76.2°(0.14), 78.8°(0.23), 85.9°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14699 | 4.21 4.21 5.95
90 90 120
Mn 0.000 0.000 0.000
Mn 0.000 0.000 0.500
Te 0.333 0.667 0.750
Te 0.667 0.333 0.250 |
Below is a description of a material. | The chemical formula is: VS2.
The XRD pattern shows main peaks at: 14.8°(0.9), 32.5°(0.47), 35.9°(0.14), 39.8°(1.0), 50.5°(0.49), 58.0°(0.3), 60.2°(0.11), 72.6°(0.15), 80.5°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-28357 | 3.18 3.18 11.96
90 90 120
V 0.667 0.333 0.750
V 0.333 0.667 0.250
S 0.333 0.667 0.874
S 0.667 0.333 0.374
S 0.333 0.667 0.626
S 0.667 0.333 0.126 |
Below is a description of a material. | The chemical formula is: Ba4TlV.
The XRD pattern shows main peaks at: 15.5°(0.15), 17.9°(0.1), 25.4°(0.25), 29.9°(1.0), 31.2°(0.48), 36.2°(0.06), 44.7°(0.11), 47.6°(0.41), 52.1°(0.33), 61.2°(0.14), 62.0°(0.2), 71.1°(0.05), 73.2°(0.23), 76.8°(0.05), 84.5°(0.08).
Generate atomic structure description with lattice lengths... | JVASP-64113 | 7.02 7.02 7.02
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
Tl 0.250 0.250 0.250
V 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: NiBr2.
The XRD pattern shows main peaks at: 14.7°(0.33), 28.6°(0.11), 29.8°(0.25), 34.5°(1.0), 45.2°(0.1), 49.4°(0.33), 49.8°(0.35), 62.0°(0.17), 72.8°(0.1), 82.8°(0.13), 83.4°(0.15).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-2026 | 6.40 6.40 6.40
33 33 33
Ni 0.000 0.000 0.000
Br 0.255 0.255 0.255
Br 0.745 0.745 0.745 |
Below is a description of a material. | The chemical formula is: LaMnO3.
The XRD pattern shows main peaks at: 22.7°(0.16), 32.3°(1.0), 39.8°(0.16), 46.3°(0.25), 52.2°(0.06), 57.6°(0.37), 67.6°(0.14), 76.9°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-97345 | 5.55 5.55 7.83
90 90 90
La 0.006 0.969 0.750
La 0.494 0.469 0.750
La 0.506 0.531 0.250
La 0.994 0.031 0.250
Mn 0.500 0.000 0.500
Mn 0.000 0.500 0.500
Mn 0.500 0.000 0.000
Mn 0.000 0.500 0.000
O 0.781 0.782 0.037
O 0.719 0.282 0.463
O 0.719 0.282 0.037
O 0.569 0.011 0.750
O 0.431 0.989 0.250
O 0.219 0.218 0.963
O 0.281 ... |
Below is a description of a material. | The chemical formula is: Zr3Sn.
The XRD pattern shows main peaks at: 31.3°(0.06), 33.3°(0.38), 34.8°(0.51), 35.9°(0.86), 37.7°(1.0), 48.9°(0.25), 57.0°(0.22), 60.8°(0.09), 63.1°(0.16), 64.3°(0.22), 68.5°(0.24), 72.0°(0.12), 72.7°(0.21), 73.4°(0.06), 76.1°(0.06), 83.1°(0.05).
Generate atomic structure description with l... | JVASP-90774 | 5.16 6.09 5.72
90 90 90
Zr 0.000 0.250 0.647
Zr 0.000 0.500 0.136
Zr 0.000 0.750 0.647
Zr 0.500 0.000 0.864
Zr 0.500 0.250 0.353
Zr 0.500 0.750 0.353
Sn 0.000 0.000 0.162
Sn 0.500 0.500 0.838 |
Below is a description of a material. | The chemical formula is: Ba4YTi.
The XRD pattern shows main peaks at: 15.2°(0.35), 25.0°(0.11), 29.4°(1.0), 30.7°(0.67), 35.6°(0.18), 38.9°(0.11), 46.8°(0.38), 51.2°(0.35), 53.8°(0.08), 60.1°(0.12), 60.9°(0.28), 71.9°(0.24), 75.4°(0.06), 82.9°(0.07), 83.6°(0.05).
Generate atomic structure description with lattice lengt... | JVASP-64816 | 7.13 7.13 7.13
60 60 60
Ba 0.127 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.127 0.624
Ba 0.624 0.624 0.127
Y 0.000 0.000 0.000
Ti 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Li2CrO3.
The XRD pattern shows main peaks at: 21.1°(1.0), 33.7°(0.37), 36.7°(0.07), 37.2°(0.11), 41.2°(0.08), 41.7°(0.17), 42.7°(0.13), 52.9°(0.15), 53.3°(0.34), 58.5°(0.05), 66.4°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-48654 | 4.89 4.90 8.34
89 90 90
Li 0.500 0.000 0.076
Li 0.000 0.000 0.438
Li 0.000 -0.000 0.747
Li 0.500 1.000 0.767
Li 0.000 0.500 0.267
Li 0.500 0.500 0.247
Li 0.500 0.500 0.938
Li 1.000 0.500 0.576
Cr 0.000 0.500 0.914
Cr 0.500 0.500 0.600
Cr 0.000 -0.000 0.100
Cr 0.500 1.000 0.414
O 0.283 0.826 0.581
O 0.750 0.141 0.257
O ... |
Below is a description of a material. | The chemical formula is: V3Pb5ClO12.
The XRD pattern shows main peaks at: 19.6°(0.24), 20.9°(0.32), 24.4°(0.07), 26.1°(0.39), 28.8°(0.98), 29.8°(1.0), 42.6°(0.36), 43.8°(0.17), 46.0°(0.22), 47.3°(0.31), 49.9°(0.14), 59.1°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom ty... | JVASP-97508 | 10.44 10.44 7.31
90 90 120
V 0.972 0.589 0.250
V 0.589 0.617 0.750
V 0.411 0.383 0.250
V 0.617 0.028 0.250
V 0.383 0.972 0.750
V 0.028 0.411 0.750
Pb 0.257 0.018 0.250
Pb 0.333 0.667 0.007
Pb 0.761 0.743 0.250
Pb 0.333 0.667 0.493
Pb 0.018 0.761 0.750
Pb 0.982 0.239 0.250
Pb 0.743 0.982 0.750
Pb 0.667 0.333 0.507
Pb 0.... |
Below is a description of a material. | The chemical formula is: Ba4CdBi.
The XRD pattern shows main peaks at: 24.9°(0.33), 29.3°(1.0), 30.6°(0.37), 43.8°(0.15), 46.6°(0.38), 51.0°(0.3), 57.6°(0.07), 59.9°(0.13), 60.7°(0.16), 69.5°(0.08), 71.6°(0.25), 75.1°(0.05), 82.5°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-64208 | 7.16 7.16 7.16
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
Cd 0.000 0.000 0.000
Bi 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4InCo.
The XRD pattern shows main peaks at: 15.6°(0.22), 25.6°(0.17), 30.1°(1.0), 31.5°(0.58), 36.6°(0.11), 40.0°(0.06), 45.2°(0.07), 48.1°(0.38), 52.7°(0.32), 61.9°(0.13), 62.7°(0.23), 74.0°(0.21), 77.7°(0.06), 85.5°(0.07).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-64066 | 6.95 6.95 6.95
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
In 0.000 0.000 0.000
Co 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4VSn.
The XRD pattern shows main peaks at: 15.6°(0.24), 25.6°(0.15), 30.1°(1.0), 31.4°(0.51), 36.5°(0.12), 39.9°(0.07), 45.1°(0.06), 48.0°(0.36), 52.5°(0.32), 55.1°(0.05), 61.7°(0.13), 62.5°(0.23), 73.9°(0.23), 77.5°(0.06), 85.3°(0.07), 86.0°(0.05).
Generate atomic structure description with ... | JVASP-64025 | 6.97 6.97 6.97
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
V 0.000 0.000 0.000
Sn 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4NaTa.
The XRD pattern shows main peaks at: 15.0°(0.25), 17.3°(0.1), 24.6°(0.17), 28.9°(1.0), 30.2°(0.49), 35.0°(0.08), 38.3°(0.06), 39.3°(0.06), 43.3°(0.08), 46.0°(0.33), 50.4°(0.32), 52.9°(0.06), 59.2°(0.12), 59.9°(0.21), 70.6°(0.22), 81.4°(0.07).
Generate atomic structure description with ... | JVASP-64689 | 7.24 7.24 7.24
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
Na 0.250 0.250 0.250
Ta 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BeCd4Ga.
The XRD pattern shows main peaks at: 19.0°(0.66), 31.2°(0.06), 36.8°(1.0), 38.5°(0.75), 44.8°(0.22), 49.0°(0.16), 59.3°(0.31), 65.2°(0.28), 68.5°(0.1), 77.2°(0.1), 78.3°(0.26), 82.5°(0.05), 85.6°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-64882 | 5.73 5.73 5.73
60 60 60
Be 0.000 0.000 0.000
Cd 0.625 0.124 0.625
Cd 0.124 0.625 0.625
Cd 0.625 0.625 0.625
Cd 0.625 0.625 0.124
Ga 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: TbCo2Si2.
The XRD pattern shows main peaks at: 24.6°(0.56), 32.5°(0.08), 36.0°(0.59), 36.9°(0.18), 37.5°(1.0), 46.6°(0.4), 52.4°(0.18), 60.2°(0.29), 60.8°(0.17), 66.8°(0.21), 68.0°(0.12), 80.3°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-15183 | 3.90 3.90 5.60
110 110 90
Tb 0.000 0.000 0.000
Co 0.250 0.750 0.500
Co 0.750 0.250 0.500
Si 0.629 0.629 0.258
Si 0.371 0.371 0.742 |
Below is a description of a material. | The chemical formula is: Sm2Fe2O5.
The XRD pattern shows main peaks at: 22.8°(0.22), 23.2°(0.24), 25.0°(0.15), 26.1°(0.17), 32.8°(0.86), 34.1°(0.91), 34.3°(1.0), 41.6°(0.47), 44.6°(0.1), 46.6°(0.19), 47.4°(0.31), 48.4°(0.13), 51.2°(0.18), 56.9°(0.08), 59.2°(0.22), 59.7°(0.34), 62.1°(0.2), 68.7°(0.11), 72.4°(0.11), 79.7... | JVASP-90120 | 7.14 3.90 3.83
90 89 90
Sm -0.000 0.985 0.000
Sm 0.500 0.112 1.000
Fe 0.206 0.495 0.500
Fe 0.794 0.495 0.500
O 0.217 0.483 0.000
O 0.783 0.483 0.000
O 0.500 0.462 0.500
O 0.218 0.992 0.500
O 0.782 0.992 0.500 |
Below is a description of a material. | The chemical formula is: KBaMo.
The XRD pattern shows main peaks at: 19.3°(0.58), 31.7°(1.0), 37.4°(0.33), 45.4°(0.16), 49.8°(0.15), 56.5°(0.35), 60.2°(0.11), 66.2°(0.11), 69.7°(0.11), 75.3°(0.15), 87.2°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64466 | 5.64 5.64 5.64
60 60 60
K 0.000 0.000 0.000
Ba 0.750 0.750 0.750
Mo 0.500 0.500 0.500 |
Below is a description of a material. | The chemical formula is: K4Nb11Al2O20F.
The XRD pattern shows main peaks at: 12.1°(0.43), 14.1°(0.81), 28.4°(0.15), 30.8°(1.0), 37.0°(0.28), 42.5°(0.31), 43.2°(0.68), 47.3°(0.28), 62.2°(0.33).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-97867 | 8.88 8.88 8.96
119 119 90
K 0.500 0.808 -0.000
K 0.192 0.500 0.000
K 0.808 0.500 -0.000
K 0.500 0.192 0.000
Nb 0.324 0.001 0.325
Nb 0.316 0.316 0.633
Nb 0.000 0.000 0.000
Nb 0.001 0.324 0.325
Nb 0.324 0.324 0.325
Nb 0.684 0.684 0.367
Nb 0.001 0.001 0.325
Nb 0.676 0.676 0.675
Nb 0.999 0.676 0.675
Nb 0.676 0.999 0.675
Nb... |
Below is a description of a material. | The chemical formula is: La2SiO5.
The XRD pattern shows main peaks at: 15.5°(0.32), 20.0°(0.33), 23.3°(0.17), 27.3°(0.87), 27.9°(0.68), 29.3°(0.12), 30.2°(0.43), 30.6°(0.51), 31.4°(1.0), 32.5°(0.15), 41.0°(0.37), 44.3°(0.4), 45.7°(0.35), 46.9°(0.15), 48.7°(0.13), 51.5°(0.32), 52.4°(0.13), 54.1°(0.25), 54.9°(0.14), 57.0... | JVASP-98509 | 7.05 7.49 9.36
90 108 90
La 0.593 0.848 0.889
La 0.407 0.152 0.111
La 0.093 0.652 0.889
La 0.765 0.376 0.486
La 0.735 0.876 0.514
La 0.235 0.624 0.514
La 0.265 0.124 0.486
La 0.907 0.348 0.111
Si 0.543 0.419 0.799
Si 0.957 0.919 0.201
Si 0.457 0.581 0.201
Si 0.043 0.081 0.799
O 0.250 0.962 0.863
O 0.250 0.462 0.137
O 0... |
Below is a description of a material. | The chemical formula is: Mg4MnBe.
The XRD pattern shows main peaks at: 19.6°(0.23), 22.7°(0.24), 32.3°(0.3), 38.1°(1.0), 39.8°(0.33), 50.8°(0.05), 52.2°(0.09), 57.6°(0.1), 61.5°(0.3), 67.6°(0.21), 80.3°(0.09), 81.5°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65077 | 5.54 5.54 5.54
60 60 60
Mg 0.126 0.625 0.625
Mg 0.625 0.625 0.625
Mg 0.625 0.126 0.625
Mg 0.625 0.625 0.126
Mn 0.250 0.250 0.250
Be 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: In3NO3.
The XRD pattern shows main peaks at: 16.7°(0.1), 27.1°(0.2), 27.4°(0.18), 32.2°(1.0), 33.2°(0.14), 33.7°(0.2), 39.0°(0.18), 48.3°(0.08), 51.5°(0.26), 55.9°(0.26), 56.6°(0.27), 67.2°(0.11), 83.7°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and a... | JVASP-44085 | 6.50 6.58 6.58
59 90 119
In 0.625 0.250 0.125
In 0.989 0.977 0.989
In 0.625 0.250 0.625
In 0.261 0.523 0.261
In 0.625 0.750 0.625
In 0.125 0.750 0.625
N 0.858 0.715 0.858
N 0.392 0.785 0.392
O 0.860 0.245 0.386
O 0.386 0.245 0.386
O 0.864 0.729 0.390
O 0.864 0.255 0.864
O 0.390 0.255 0.864
O 0.386 0.771 0.860 |
Below is a description of a material. | The chemical formula is: Ba4VGe.
The XRD pattern shows main peaks at: 15.7°(0.41), 25.8°(0.1), 30.4°(1.0), 31.8°(0.62), 36.8°(0.2), 40.3°(0.11), 48.4°(0.33), 53.1°(0.34), 55.7°(0.1), 62.4°(0.13), 63.2°(0.28), 74.7°(0.23), 78.4°(0.05), 86.3°(0.07), 87.0°(0.06).
Generate atomic structure description with lattice lengths,... | JVASP-63984 | 6.90 6.90 6.90
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
Ge 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: CeS2.
The XRD pattern shows main peaks at: 22.0°(0.33), 24.7°(1.0), 27.0°(0.06), 31.4°(0.61), 33.3°(0.45), 38.7°(0.79), 40.3°(0.48), 45.2°(0.21), 46.4°(0.06), 50.5°(0.13), 52.1°(0.18), 57.1°(0.07), 62.0°(0.23), 65.5°(0.11), 66.6°(0.07), 74.2°(0.05).
Generate atomic structure description with la... | JVASP-97590 | 4.04 8.06 8.03
90 90 90
Ce 0.718 0.723 0.630
Ce 0.218 0.277 0.870
Ce 0.282 0.277 0.370
Ce 0.782 0.723 0.130
S 0.165 0.998 0.610
S 0.665 0.002 0.890
S 0.835 0.002 0.390
S 0.335 0.998 0.110
S 0.761 0.364 0.125
S 0.261 0.636 0.375
S 0.239 0.636 0.875
S 0.739 0.364 0.625 |
Below is a description of a material. | The chemical formula is: KBaIn.
The XRD pattern shows main peaks at: 18.5°(0.63), 30.4°(1.0), 35.8°(0.34), 43.6°(0.17), 47.7°(0.16), 54.1°(0.36), 57.6°(0.12), 63.3°(0.12), 66.6°(0.11), 71.8°(0.15), 83.0°(0.06), 87.9°(0.19).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64151 | 5.88 5.88 5.88
60 60 60
K 0.500 0.500 0.500
Ba 0.750 0.750 0.750
In 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Er.
The XRD pattern shows main peaks at: 29.1°(0.22), 32.5°(0.25), 33.5°(1.0), 44.2°(0.16), 51.7°(0.2), 58.6°(0.21), 62.4°(0.24), 63.0°(0.17), 81.9°(0.08), 85.7°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-14835 | 3.54 3.54 5.51
90 90 120
Er 0.333 0.667 0.250
Er 0.667 0.333 0.750 |
Below is a description of a material. | The chemical formula is: BeCrP.
The XRD pattern shows main peaks at: 16.3°(0.78), 33.0°(0.07), 37.8°(0.22), 41.4°(1.0), 50.5°(0.14), 51.0°(0.56), 64.7°(0.09), 68.2°(0.17), 70.6°(0.07), 81.7°(0.1), 83.0°(0.11), 89.5°(0.16).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65114 | 2.75 2.75 5.42
90 90 119
Be 0.000 0.000 0.994
Cr 0.333 0.667 0.657
P 0.667 0.333 0.349 |
Below is a description of a material. | The chemical formula is: Li2BPt3.
The XRD pattern shows main peaks at: 18.4°(0.17), 22.5°(0.76), 29.2°(0.48), 32.1°(0.49), 37.2°(0.07), 39.6°(1.0), 41.8°(0.73), 43.9°(0.43), 46.0°(0.26), 55.4°(0.21), 57.2°(0.25), 60.6°(0.08), 62.2°(0.07), 63.9°(0.2), 68.7°(0.25), 70.2°(0.25), 74.8°(0.17), 76.3°(0.22), 83.7°(0.14), 88.1... | JVASP-87919 | 6.83 6.83 6.83
90 90 90
Li 0.303 0.303 0.303
Li 0.053 0.447 0.553
Li 0.553 0.053 0.447
Li 0.447 0.553 0.053
Li 0.197 0.697 0.803
Li 0.947 0.947 0.947
Li 0.803 0.197 0.697
Li 0.697 0.803 0.197
B 0.625 0.625 0.625
B 0.125 0.875 0.375
B 0.875 0.375 0.125
B 0.375 0.125 0.875
Pt 0.125 0.312 0.938
Pt 0.188 0.062 0.625
Pt 0.4... |
Below is a description of a material. | The chemical formula is: Li3FeF6.
The XRD pattern shows main peaks at: 20.8°(0.92), 21.4°(1.0), 30.0°(0.52), 36.8°(0.77), 43.6°(0.12), 48.0°(0.4), 48.8°(0.59), 57.1°(0.36), 58.1°(0.16), 59.4°(0.14), 66.6°(0.1), 71.8°(0.15), 77.5°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-43762 | 5.95 5.95 5.95
91 91 91
Li 0.061 0.557 0.250
Li 0.443 0.750 0.939
Li 0.750 0.939 0.443
Li 0.250 0.061 0.557
Li 0.557 0.250 0.061
Li 0.939 0.443 0.750
Fe 0.000 0.000 0.000
Fe 0.500 0.500 0.500
F 0.551 0.193 0.395
F 0.306 0.087 0.925
F 0.807 0.605 0.449
F 0.605 0.449 0.807
F 0.395 0.551 0.193
F 0.075 0.694 0.913
F 0.694 ... |
Below is a description of a material. | The chemical formula is: HfGeRh.
The XRD pattern shows main peaks at: 31.1°(0.16), 35.5°(0.98), 38.9°(1.0), 41.6°(0.48), 46.5°(0.28), 47.5°(0.14), 47.9°(0.09), 57.8°(0.14), 63.0°(0.27), 64.1°(0.25), 68.6°(0.09), 76.2°(0.21), 77.3°(0.13), 79.0°(0.09), 81.1°(0.12).
Generate atomic structure description with lattice lengt... | JVASP-90240 | 3.90 6.64 6.64
120 90 90
Hf 0.500 0.577 0.000
Hf 0.500 0.423 0.423
Hf 0.500 1.000 0.577
Ge 0.000 0.333 0.667
Ge 0.000 0.667 0.333
Ge 0.500 1.000 0.000
Rh 0.000 0.249 -0.000
Rh 0.000 0.751 0.751
Rh 0.000 1.000 0.249 |
Below is a description of a material. | The chemical formula is: MgH6Br2N2.
The XRD pattern shows main peaks at: 15.0°(0.08), 16.8°(0.11), 21.3°(0.54), 22.4°(0.17), 30.3°(0.38), 31.1°(1.0), 38.0°(0.37), 43.3°(0.21), 45.7°(0.1), 49.3°(0.08), 50.9°(0.13), 54.3°(0.15), 55.8°(0.12), 64.8°(0.12).
Generate atomic structure description with lattice lengths, angles,... | JVASP-97933 | 5.90 11.82 7.94
90 90 90
Mg 0.498 0.500 0.250
Mg 0.998 0.000 0.250
Mg 0.502 0.500 0.750
Mg 0.002 -0.000 0.750
H 0.760 0.817 0.148
H 0.260 0.683 0.352
H 0.240 0.183 0.648
H 0.740 0.317 0.852
H 0.240 0.183 0.852
H 0.740 0.317 0.648
H 0.260 0.683 0.148
H 0.417 0.102 0.750
H 0.917 0.398 0.750
H 0.583 0.898 0.250
H 0.083 0.... |
Below is a description of a material. | The chemical formula is: Zr2Cr4Si5.
The XRD pattern shows main peaks at: 22.1°(0.15), 30.1°(0.29), 30.9°(0.2), 36.2°(0.32), 39.3°(0.45), 40.0°(0.64), 41.0°(1.0), 41.5°(0.84), 41.8°(0.84), 42.8°(0.17), 43.5°(0.3), 53.2°(0.13), 60.1°(0.14), 67.8°(0.05), 69.6°(0.07), 76.8°(0.13).
Generate atomic structure description with... | JVASP-98738 | 4.96 7.61 9.25
114 105 90
Zr 0.641 0.263 0.283
Zr 0.859 0.981 0.717
Zr 0.141 0.019 0.283
Zr 0.359 0.737 0.717
Cr 0.559 0.309 0.617
Cr 0.941 0.691 0.383
Cr 0.939 0.686 0.878
Cr 0.061 0.314 0.122
Cr 0.561 0.808 0.122
Cr 0.439 0.192 0.878
Cr 0.441 0.691 0.383
Cr 0.059 0.309 0.617
Si 0.790 0.581 0.579
Si 0.564 0.492 0.129
... |
Below is a description of a material. | The chemical formula is: Ba4BeSi.
The XRD pattern shows main peaks at: 15.6°(1.0), 30.2°(0.94), 31.6°(0.86), 36.6°(0.41), 40.0°(0.3), 48.1°(0.31), 52.7°(0.36), 55.3°(0.22), 62.0°(0.11), 62.8°(0.35), 65.9°(0.1), 68.2°(0.13), 74.2°(0.2), 77.8°(0.06), 85.7°(0.06), 86.4°(0.08), 89.2°(0.07).
Generate atomic structure descri... | JVASP-63936 | 6.94 6.94 6.94
60 60 60
Ba 0.123 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.123 0.626
Ba 0.626 0.626 0.123
Be 0.250 0.250 0.250
Si 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4MoBr.
The XRD pattern shows main peaks at: 15.1°(0.18), 24.8°(0.16), 29.2°(1.0), 30.5°(0.52), 35.4°(0.12), 38.7°(0.06), 43.7°(0.07), 46.5°(0.36), 50.9°(0.33), 59.8°(0.12), 60.5°(0.21), 71.4°(0.22), 74.9°(0.05), 82.3°(0.07).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-64752 | 7.17 7.17 7.17
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
Mo 0.000 0.000 0.000
Br 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: CeSiHRu.
The XRD pattern shows main peaks at: 12.4°(0.22), 24.7°(0.63), 30.3°(0.07), 32.9°(1.0), 37.8°(0.23), 39.6°(0.72), 43.3°(0.57), 55.5°(0.3), 56.0°(0.15), 58.8°(0.28), 60.5°(0.16), 62.9°(0.18), 75.8°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-85372 | 4.18 4.18 7.15
89 89 90
Ce 0.250 0.250 0.669
Ce 0.750 0.750 0.331
Si 0.250 0.250 0.167
Si 0.750 0.750 0.833
H 0.750 0.250 0.500
H 0.250 0.750 0.500
Ru 0.750 0.250 -0.000
Ru 0.250 0.750 0.000 |
Below is a description of a material. | The chemical formula is: Ba2ZrO4.
The XRD pattern shows main peaks at: 28.9°(1.0), 30.0°(0.66), 39.8°(0.15), 40.3°(0.14), 42.9°(0.33), 50.6°(0.19), 52.6°(0.41), 60.0°(0.15), 62.3°(0.1), 70.7°(0.11).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-87050 | 4.21 4.21 7.42
106 106 90
Ba 0.647 0.647 0.294
Ba 0.353 0.353 0.706
Zr 0.000 0.000 0.000
O 0.843 0.843 0.686
O 0.157 0.157 0.314
O -0.000 0.500 0.000
O 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: PuFeC2.
The XRD pattern shows main peaks at: 12.2°(0.1), 28.1°(1.0), 35.5°(0.6), 36.0°(0.3), 37.2°(0.28), 38.2°(0.33), 44.1°(0.31), 51.8°(0.25), 52.7°(0.17), 57.1°(0.2), 60.0°(0.28), 63.4°(0.07), 64.4°(0.22), 65.5°(0.23), 70.1°(0.06), 75.8°(0.08), 76.4°(0.08), 80.7°(0.15), 88.1°(0.1), 88.7°(0.0... | JVASP-91704 | 3.53 3.53 7.26
90 90 90
Pu 0.750 0.750 0.673
Pu 0.250 0.250 0.327
Fe 0.750 0.250 0.000
Fe 0.250 0.750 0.000
C 0.750 0.750 0.146
C 0.250 0.250 0.854
C 0.750 0.750 0.349
C 0.250 0.250 0.651 |
Below is a description of a material. | The chemical formula is: Y4OsBr4.
The XRD pattern shows main peaks at: 10.0°(1.0), 22.5°(0.11), 27.1°(0.08), 28.8°(0.06), 30.9°(0.16), 32.0°(0.14), 33.8°(0.15), 35.0°(0.36), 35.7°(0.22), 39.3°(0.16), 39.9°(0.07), 41.4°(0.08), 45.8°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-88567 | 6.58 8.83 8.83
89 89 89
Y 0.009 0.253 0.900
Y 0.490 0.252 0.098
Y 0.991 0.747 0.100
Y 0.491 0.100 0.747
Y 0.990 0.098 0.252
Y 0.510 0.748 0.902
Y 0.010 0.902 0.748
Y 0.509 0.900 0.253
Os 0.250 0.995 0.005
Os 0.750 0.005 0.995
Br 0.094 0.187 0.578
Br 0.906 0.813 0.422
Br 0.594 0.578 0.187
Br 0.096 0.418 0.195
Br 0.404 0... |
Below is a description of a material. | The chemical formula is: Rb2PbO3.
The XRD pattern shows main peaks at: 14.5°(0.63), 16.2°(0.29), 20.5°(0.11), 27.2°(0.48), 28.3°(1.0), 29.1°(0.48), 31.0°(0.91), 32.7°(0.19), 33.5°(0.1), 40.3°(0.66), 44.4°(0.14), 47.0°(0.34), 49.5°(0.08), 51.1°(0.25), 52.8°(0.23), 54.0°(0.08), 54.7°(0.09), 58.5°(0.17), 64.6°(0.12), 67.5... | JVASP-88845 | 6.13 7.36 10.96
90 90 90
Rb 0.767 0.394 0.914
Rb 0.733 0.894 0.086
Rb 0.267 0.106 0.914
Rb 0.267 0.106 0.586
Rb 0.233 0.606 0.414
Rb 0.733 0.894 0.414
Rb 0.233 0.606 0.086
Rb 0.767 0.394 0.586
Pb 0.765 0.345 0.250
Pb 0.235 0.655 0.750
Pb 0.265 0.155 0.250
Pb 0.735 0.845 0.750
O 0.505 0.274 0.118
O 0.005 0.226 0.382
O 0... |
Below is a description of a material. | The chemical formula is: Ba4CuGe.
The XRD pattern shows main peaks at: 15.7°(0.31), 25.7°(0.13), 30.2°(1.0), 31.6°(0.65), 36.7°(0.16), 40.1°(0.1), 45.3°(0.05), 48.2°(0.36), 52.8°(0.35), 55.5°(0.07), 62.1°(0.13), 62.9°(0.27), 74.3°(0.23), 78.0°(0.06), 85.9°(0.07), 86.6°(0.05).
Generate atomic structure description with ... | JVASP-64114 | 6.93 6.93 6.93
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
Cu 0.250 0.250 0.250
Ge 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4CdSb.
The XRD pattern shows main peaks at: 15.3°(0.08), 25.1°(0.23), 29.5°(1.0), 30.8°(0.4), 35.8°(0.06), 44.2°(0.1), 47.0°(0.35), 51.5°(0.32), 60.5°(0.12), 61.2°(0.18), 72.3°(0.22), 75.8°(0.05), 83.3°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-64822 | 7.10 7.10 7.10
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
Sb 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: SnRh2.
The XRD pattern shows main peaks at: 36.9°(0.08), 38.4°(0.66), 39.0°(0.25), 39.5°(1.0), 40.0°(0.6), 42.4°(0.47), 46.6°(0.3), 55.9°(0.1), 58.9°(0.14), 64.8°(0.25), 67.8°(0.1), 70.6°(0.07), 72.6°(0.1), 74.9°(0.14), 75.5°(0.17), 83.3°(0.11), 87.6°(0.09).
Generate atomic structure descriptio... | JVASP-85566 | 4.27 5.61 8.11
90 90 90
Sn 0.750 0.808 0.101
Sn 0.750 0.308 0.399
Sn 0.250 0.192 0.899
Sn 0.250 0.692 0.601
Rh 0.250 0.168 0.570
Rh 0.750 0.455 0.724
Rh 0.750 0.955 0.776
Rh 0.750 0.832 0.430
Rh 0.750 0.332 0.070
Rh 0.250 0.668 0.930
Rh 0.250 0.045 0.224
Rh 0.250 0.545 0.276 |
Below is a description of a material. | The chemical formula is: Sm4Si2Se3O7.
The XRD pattern shows main peaks at: 14.7°(0.32), 23.0°(0.25), 24.9°(0.37), 29.1°(0.78), 29.7°(0.19), 31.3°(0.44), 32.2°(0.29), 32.7°(1.0), 34.0°(0.47), 35.6°(0.53), 40.8°(0.3), 42.5°(0.1), 45.2°(0.16), 47.8°(0.26), 50.0°(0.06), 52.3°(0.22).
Generate atomic structure description wi... | JVASP-98457 | 11.12 11.12 11.12
100 114 114
Sm 0.011 0.344 0.333
Sm 0.989 0.333 0.823
Sm 0.095 0.048 0.298
Sm 0.250 0.298 0.702
Sm 0.250 0.952 0.048
Sm 0.905 0.952 0.702
Sm 0.750 0.702 0.298
Sm 0.750 0.048 0.952
Sm 0.405 0.702 0.952
Sm 0.011 0.667 0.177
Sm 0.489 0.667 0.656
Sm 0.489 0.823 0.333
Sm 0.989 0.656 0.667
Sm 0.511 0.177 0.... |
Below is a description of a material. | The chemical formula is: Ba4SrRe.
The XRD pattern shows main peaks at: 15.5°(0.09), 25.5°(0.27), 30.0°(1.0), 31.3°(0.4), 44.9°(0.12), 47.8°(0.38), 52.3°(0.31), 59.1°(0.05), 61.5°(0.13), 62.3°(0.17), 71.4°(0.06), 73.6°(0.23), 84.9°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-64067 | 6.99 6.99 6.99
60 60 60
Ba 0.132 0.623 0.623
Ba 0.623 0.623 0.623
Ba 0.623 0.132 0.623
Ba 0.623 0.623 0.132
Sr 0.000 0.000 0.000
Re 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: BTe3O3F15.
The XRD pattern shows main peaks at: 19.6°(0.28), 20.5°(0.31), 22.1°(1.0), 28.5°(0.13), 34.3°(0.1), 36.9°(0.12), 38.7°(0.06), 40.3°(0.23), 41.2°(0.13), 51.3°(0.12), 54.6°(0.11), 55.1°(0.11), 57.0°(0.06), 63.1°(0.12).
Generate atomic structure description with lattice lengths, angles,... | JVASP-97637 | 9.06 9.06 8.65
90 90 120
B 0.667 0.333 0.750
B 0.333 0.667 0.250
Te 0.650 0.010 0.250
Te 0.640 0.650 0.750
Te 0.010 0.360 0.750
Te 0.360 0.350 0.250
Te 0.350 -0.010 0.750
Te -0.010 0.640 0.250
O 0.430 0.588 0.250
O 0.842 0.430 0.750
O 0.570 0.412 0.750
O 0.412 0.842 0.250
O 0.588 0.158 0.750
O 0.158 0.570 0.250
F 0.803... |
Below is a description of a material. | The chemical formula is: Zn3CrTe4.
The XRD pattern shows main peaks at: 24.9°(1.0), 28.9°(0.08), 41.3°(0.76), 48.8°(0.47), 59.8°(0.12), 65.8°(0.2), 75.3°(0.24), 80.7°(0.14), 89.7°(0.08).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-91945 | 6.18 6.18 6.18
90 90 90
Zn 0.500 0.500 0.000
Zn 0.500 0.000 0.500
Zn 0.000 0.500 0.500
Cr 0.000 0.000 0.000
Te 0.749 0.749 0.251
Te 0.749 0.251 0.749
Te 0.251 0.749 0.749
Te 0.251 0.251 0.251 |
Below is a description of a material. | The chemical formula is: NaMn4Be.
The XRD pattern shows main peaks at: 23.1°(1.0), 45.1°(0.99), 47.3°(0.74), 55.1°(0.27), 60.6°(0.17), 73.9°(0.27), 81.8°(0.25), 86.4°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65035 | 4.71 4.71 4.71
60 60 60
Na 0.250 0.250 0.250
Mn 0.123 0.626 0.626
Mn 0.626 0.626 0.626
Mn 0.626 0.123 0.626
Mn 0.626 0.626 0.123
Be 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: LaHBr2.
The XRD pattern shows main peaks at: 12.7°(0.54), 25.9°(0.39), 28.2°(0.96), 31.7°(0.51), 36.1°(1.0), 44.1°(0.58), 46.1°(0.13), 53.2°(0.16), 55.3°(0.1), 58.2°(0.23), 75.9°(0.21), 81.1°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-85794 | 4.11 4.11 13.94
90 90 119
La 1.000 1.000 0.250
La 0.000 0.000 0.750
H 0.333 0.667 0.750
H 0.667 0.333 0.250
Br 0.333 0.667 0.110
Br 0.667 0.333 0.890
Br 0.667 0.333 0.610
Br 0.333 0.667 0.390 |
Below is a description of a material. | The chemical formula is: Ba4SiTe.
The XRD pattern shows main peaks at: 15.7°(0.32), 18.1°(0.05), 25.7°(0.12), 30.3°(1.0), 31.7°(0.56), 36.7°(0.15), 40.1°(0.09), 45.4°(0.05), 48.3°(0.37), 52.9°(0.34), 55.5°(0.07), 62.2°(0.12), 63.0°(0.24), 74.4°(0.23), 78.1°(0.05), 86.0°(0.07), 86.7°(0.05).
Generate atomic structure des... | JVASP-64026 | 6.92 6.92 6.92
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
Si 0.250 0.250 0.250
Te 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: SrH16O10.
The XRD pattern shows main peaks at: 14.3°(1.0), 16.0°(0.75), 20.3°(0.54), 20.9°(0.36), 22.2°(0.31), 25.0°(0.39), 25.9°(0.73), 27.1°(0.41), 28.9°(0.18), 32.4°(0.43), 32.9°(0.28), 34.0°(0.34), 34.8°(0.2), 37.1°(0.16), 37.6°(0.19), 38.4°(0.21), 41.1°(0.18), 41.5°(0.15), 42.6°(0.18), 46.... | JVASP-98303 | 6.19 6.20 11.10
86 86 90
Sr -0.018 -0.024 0.497
Sr 0.040 0.026 0.012
H -0.011 0.414 0.624
H 0.229 0.333 0.632
H 0.346 0.683 0.619
H 0.235 0.812 0.725
H 0.510 -0.019 0.634
H 0.585 0.224 0.628
H 0.305 0.626 0.104
H 0.747 0.403 0.105
H 0.805 0.267 0.224
H 0.581 0.966 0.154
H 0.637 0.734 0.102
H 0.277 0.213 0.228
H 0.412 0... |
Below is a description of a material. | The chemical formula is: CeMg6B.
The XRD pattern shows main peaks at: 13.2°(0.58), 17.0°(0.97), 19.2°(0.22), 23.4°(0.23), 25.4°(0.36), 25.8°(1.0), 32.0°(0.68), 33.0°(0.93), 34.4°(0.52), 37.1°(0.34), 39.0°(0.34), 39.7°(0.79), 42.1°(0.18), 42.9°(0.18), 53.0°(0.36), 54.9°(0.21), 56.1°(0.17), 56.6°(0.16), 67.0°(0.23), 75.9... | JVASP-90447 | 7.28 5.66 4.61
90 90 112
Ce 0.110 0.305 0.250
Mg 0.607 0.305 0.250
Mg 0.607 0.802 0.250
Mg 0.339 0.160 0.750
Mg 0.339 0.679 0.750
Mg 0.788 0.144 0.750
Mg 0.935 0.717 0.750
B 0.275 0.888 0.250 |
Below is a description of a material. | The chemical formula is: KAlO2.
The XRD pattern shows main peaks at: 32.8°(1.0), 34.4°(0.05), 38.7°(0.08), 47.2°(0.08), 58.7°(0.13).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-98241 | 5.43 10.91 15.53
90 90 90
K 0.295 0.262 0.315
K 0.755 0.011 0.062
K 0.255 0.489 0.938
K 0.245 0.511 0.438
K 0.745 0.989 0.562
K 0.245 0.989 0.938
K 0.745 0.511 0.062
K 0.755 0.489 0.562
K 0.795 0.238 0.685
K 0.795 0.262 0.185
K 0.295 0.238 0.815
K 0.205 0.762 0.315
K 0.705 0.738 0.685
K 0.205 0.738 0.815
K 0.705 0.762 ... |
Below is a description of a material. | The chemical formula is: Ba4MgSe.
The XRD pattern shows main peaks at: 15.1°(0.48), 24.8°(0.07), 29.2°(1.0), 30.6°(0.67), 35.4°(0.23), 38.7°(0.14), 46.6°(0.35), 51.0°(0.36), 53.5°(0.12), 59.8°(0.12), 60.6°(0.31), 63.6°(0.06), 65.8°(0.07), 71.5°(0.24), 75.0°(0.06), 82.4°(0.07), 83.1°(0.06).
Generate atomic structure des... | JVASP-64209 | 7.17 7.17 7.17
60 60 60
Ba 0.121 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.121 0.626
Ba 0.626 0.626 0.121
Mg 0.250 0.250 0.250
Se 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ca2BClO3.
The XRD pattern shows main peaks at: 21.6°(0.26), 23.1°(0.1), 27.5°(0.15), 29.3°(0.7), 30.8°(0.54), 32.8°(1.0), 35.6°(0.51), 38.7°(0.22), 40.7°(0.08), 41.4°(0.28), 42.5°(0.24), 45.2°(0.1), 46.7°(0.22), 47.1°(0.16), 48.9°(0.07), 51.1°(0.12), 51.5°(0.3), 54.6°(0.12), 67.9°(0.1), 76.7°(0... | JVASP-98052 | 3.92 8.72 12.30
90 97 90
Ca 0.447 0.621 0.117
Ca 0.553 0.379 0.883
Ca 0.434 0.116 0.138
Ca 0.947 0.879 0.617
Ca 0.066 0.616 0.362
Ca 0.934 0.384 0.638
Ca 0.566 0.884 0.862
Ca 0.053 0.121 0.383
B 0.134 0.634 0.844
B 0.634 0.866 0.344
B 0.866 0.366 0.156
B 0.366 0.134 0.656
Cl 0.395 0.627 0.588
Cl 0.605 0.373 0.412
Cl 0.... |
Below is a description of a material. | The chemical formula is: Ba4InHg.
The XRD pattern shows main peaks at: 24.9°(0.3), 29.3°(1.0), 30.7°(0.35), 43.9°(0.14), 46.7°(0.36), 51.2°(0.31), 57.7°(0.06), 60.1°(0.13), 60.8°(0.14), 69.7°(0.07), 71.8°(0.24), 75.3°(0.05), 82.8°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates an... | JVASP-64471 | 7.14 7.14 7.14
60 60 60
Ba 0.124 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.124 0.625
Ba 0.625 0.625 0.124
In 0.000 0.000 0.000
Hg 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: NpO2F2.
The XRD pattern shows main peaks at: 22.3°(0.6), 23.1°(1.0), 23.6°(0.46), 30.9°(0.28), 32.4°(0.33), 34.1°(0.26), 34.4°(0.31), 39.6°(0.16), 41.0°(0.2), 44.7°(0.3), 47.2°(0.18), 47.9°(0.14), 48.6°(0.16), 52.3°(0.13), 53.0°(0.15), 54.6°(0.16), 55.3°(0.1), 62.0°(0.09), 64.7°(0.13), 65.2°(0.... | JVASP-97509 | 10.44 3.79 5.67
126 157 49
Np 0.000 0.000 0.000
O 0.428 0.255 0.000
O 0.572 0.745 1.000
F 0.160 0.193 1.000
F 0.840 0.807 0.000 |
Below is a description of a material. | The chemical formula is: Ba4RuCl.
The XRD pattern shows main peaks at: 15.8°(0.37), 26.0°(0.12), 30.6°(1.0), 32.0°(0.61), 37.1°(0.17), 40.5°(0.1), 48.8°(0.37), 53.4°(0.35), 56.1°(0.09), 62.8°(0.13), 63.6°(0.27), 75.2°(0.23), 78.9°(0.05), 87.0°(0.07), 87.7°(0.06).
Generate atomic structure description with lattice lengt... | JVASP-63986 | 6.86 6.86 6.86
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
Ru 0.000 0.000 0.000
Cl 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4NbCu.
The XRD pattern shows main peaks at: 15.5°(0.22), 25.5°(0.14), 30.0°(1.0), 31.4°(0.57), 36.4°(0.14), 39.8°(0.07), 45.0°(0.06), 47.9°(0.35), 52.4°(0.33), 55.0°(0.05), 61.6°(0.13), 62.4°(0.24), 73.7°(0.22), 77.3°(0.05), 85.1°(0.07), 85.8°(0.05).
Generate atomic structure description with... | JVASP-64622 | 6.98 6.98 6.98
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
Nb 0.000 0.000 0.000
Cu 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4BeCl.
The XRD pattern shows main peaks at: 15.2°(1.0), 29.3°(1.0), 30.7°(0.87), 35.5°(0.38), 38.9°(0.27), 46.7°(0.36), 51.1°(0.35), 53.7°(0.23), 60.0°(0.11), 60.8°(0.4), 63.8°(0.1), 66.0°(0.12), 71.8°(0.21), 75.2°(0.06), 82.7°(0.07), 83.4°(0.09), 86.1°(0.07), 88.1°(0.06).
Generate atomic str... | JVASP-64152 | 7.14 7.14 7.14
60 60 60
Ba 0.125 0.625 0.625
Ba 0.625 0.625 0.625
Ba 0.625 0.125 0.625
Ba 0.625 0.625 0.125
Be 0.250 0.250 0.250
Cl 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Ba4TiTl.
The XRD pattern shows main peaks at: 15.3°(0.15), 17.7°(0.08), 25.1°(0.22), 29.5°(1.0), 30.8°(0.44), 35.7°(0.05), 40.1°(0.05), 44.2°(0.09), 47.0°(0.37), 51.4°(0.29), 60.4°(0.13), 61.2°(0.18), 72.2°(0.24), 83.3°(0.07).
Generate atomic structure description with lattice lengths, angles, ... | JVASP-64691 | 7.11 7.11 7.11
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
Ti 0.250 0.250 0.250
Tl 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: UGaRu.
The XRD pattern shows main peaks at: 22.0°(0.15), 25.9°(0.18), 30.0°(0.26), 34.3°(0.87), 37.5°(1.0), 40.1°(0.38), 44.9°(0.26), 45.7°(0.16), 54.9°(0.1), 55.7°(0.2), 60.6°(0.33), 61.7°(0.22), 66.0°(0.11), 73.2°(0.18), 74.2°(0.18), 75.9°(0.1), 77.8°(0.12), 84.9°(0.09).
Generate atomic struc... | JVASP-89906 | 4.04 6.87 6.87
120 90 90
U 0.500 0.580 -0.000
U 0.500 0.420 0.420
U 0.500 -0.000 0.580
Ga 0.000 0.240 -0.000
Ga 0.000 0.760 0.760
Ga 0.000 1.000 0.240
Ru 0.000 0.333 0.667
Ru 0.000 0.667 0.333
Ru 0.500 0.000 0.000 |
Below is a description of a material. | The chemical formula is: MnMoAs2.
The XRD pattern shows main peaks at: 20.5°(0.13), 29.8°(0.17), 31.8°(0.39), 33.5°(0.83), 40.4°(0.14), 41.7°(1.0), 42.9°(0.92), 45.3°(0.22), 48.4°(0.24), 50.6°(0.38), 53.9°(0.3), 60.0°(0.12), 64.0°(0.11), 70.3°(0.19), 71.1°(0.08), 73.0°(0.1), 75.3°(0.14), 76.3°(0.1), 82.8°(0.25), 84.9°(... | JVASP-107748 | 3.40 5.91 6.39
90 90 90
Mn 0.500 0.249 0.689
Mn 0.000 0.751 0.189
Mo 0.500 0.744 0.808
Mo 0.000 0.256 0.308
As 0.500 0.044 0.078
As 0.500 0.558 0.425
As 0.000 0.442 0.925
As 0.000 0.956 0.578 |
Below is a description of a material. | The chemical formula is: Ba4GaTe.
The XRD pattern shows main peaks at: 15.4°(0.17), 25.3°(0.18), 29.7°(1.0), 31.1°(0.51), 36.0°(0.09), 44.5°(0.08), 47.4°(0.37), 51.9°(0.33), 60.9°(0.12), 61.7°(0.21), 72.9°(0.23), 76.4°(0.05), 84.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates a... | JVASP-64755 | 7.05 7.05 7.05
60 60 60
Ba 0.123 0.626 0.626
Ba 0.626 0.626 0.626
Ba 0.626 0.123 0.626
Ba 0.626 0.626 0.123
Ga 0.250 0.250 0.250
Te 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: KBaHf.
The XRD pattern shows main peaks at: 18.5°(0.66), 21.4°(0.07), 30.4°(1.0), 35.8°(0.36), 43.6°(0.18), 47.7°(0.18), 54.1°(0.38), 57.6°(0.13), 63.3°(0.12), 66.6°(0.13), 71.9°(0.15), 83.0°(0.07), 87.9°(0.2).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-64397 | 5.88 5.88 5.88
60 60 60
K 0.500 0.500 0.500
Ba 0.750 0.750 0.750
Hf 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BeNb4Pb.
The XRD pattern shows main peaks at: 19.8°(0.25), 22.9°(0.28), 32.6°(0.25), 38.4°(1.0), 40.2°(0.4), 51.2°(0.08), 52.7°(0.1), 58.1°(0.1), 62.0°(0.32), 68.2°(0.21), 73.0°(0.06), 81.1°(0.11), 82.3°(0.14).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-65079 | 5.50 5.50 5.50
60 60 60
Be 0.000 0.000 0.000
Nb 0.120 0.627 0.627
Nb 0.627 0.627 0.627
Nb 0.627 0.120 0.627
Nb 0.627 0.627 0.120
Pb 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: K5SnSb3.
The XRD pattern shows main peaks at: 10.5°(0.5), 11.6°(0.17), 13.6°(0.24), 14.7°(0.22), 15.0°(0.17), 18.9°(0.36), 20.5°(0.39), 21.5°(0.22), 26.6°(0.43), 27.4°(0.18), 28.0°(1.0), 30.5°(0.09), 32.0°(0.62), 32.3°(0.36), 33.6°(0.09), 36.0°(0.21), 36.5°(0.33), 38.2°(0.24), 39.9°(0.13), 51.6... | JVASP-97395 | 8.66 9.86 16.06
90 90 90
K 0.163 0.576 0.259
K 0.503 0.307 0.242
K 0.003 0.193 0.258
K 0.997 0.807 0.742
K 0.981 0.830 0.422
K 0.481 0.670 0.078
K 0.019 0.170 0.578
K 0.519 0.330 0.922
K 0.494 0.696 0.411
K 0.994 0.804 0.089
K 0.497 0.693 0.758
K 0.006 0.196 0.911
K 0.324 0.079 0.079
K 0.824 0.421 0.421
K 0.676 0.921 0... |
Below is a description of a material. | The chemical formula is: Ba5V5O14.
The XRD pattern shows main peaks at: 7.4°(0.12), 19.1°(0.08), 23.1°(0.15), 28.5°(0.89), 30.7°(1.0), 34.8°(0.11), 37.5°(0.06), 38.8°(0.16), 42.4°(0.49), 43.4°(0.12), 53.3°(0.3), 54.7°(0.2), 64.0°(0.18).
Generate atomic structure description with lattice lengths, angles, coordinates and... | JVASP-89043 | 5.82 5.82 11.99
90 90 120
Ba 0.000 0.000 0.000
Ba 0.667 0.333 0.234
Ba 0.333 0.667 0.425
Ba 0.667 0.333 0.575
Ba 0.333 0.667 0.766
V 0.000 0.000 0.707
V 0.000 0.000 0.293
V 0.333 0.667 0.135
V 0.667 0.333 0.865
V 0.000 0.000 0.500
O 0.167 0.833 0.192
O 0.167 0.335 0.192
O 0.847 0.153 0.399
O 0.665 0.833 0.192
O 0.335 0... |
Below is a description of a material. | The chemical formula is: Rb3CO3F.
The XRD pattern shows main peaks at: 16.8°(0.17), 22.7°(0.19), 27.7°(0.92), 28.4°(1.0), 31.7°(0.61), 33.9°(0.97), 35.4°(0.65), 44.4°(0.31), 48.7°(0.41), 50.9°(0.28), 55.9°(0.25), 66.3°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-87110 | 7.23 7.23 7.23
65 65 65
Rb 0.250 0.821 0.679
Rb 0.821 0.679 0.250
Rb 0.679 0.250 0.821
Rb 0.750 0.179 0.321
Rb 0.179 0.321 0.750
Rb 0.321 0.750 0.179
C 0.750 0.750 0.750
C 0.250 0.250 0.250
O 0.250 0.417 0.083
O 0.417 0.083 0.250
O 0.083 0.250 0.417
O 0.750 0.583 0.917
O 0.917 0.750 0.583
O 0.583 0.917 0.750
F 0.500 0.... |
Below is a description of a material. | The chemical formula is: Ba4ZrSb.
The XRD pattern shows main peaks at: 15.4°(0.12), 25.3°(0.19), 29.7°(1.0), 31.1°(0.45), 36.0°(0.08), 44.5°(0.09), 47.4°(0.34), 51.9°(0.3), 60.9°(0.13), 61.7°(0.2), 72.8°(0.2), 76.4°(0.05), 84.0°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and ... | JVASP-64559 | 7.05 7.05 7.05
60 60 60
Ba 0.127 0.624 0.624
Ba 0.624 0.624 0.624
Ba 0.624 0.127 0.624
Ba 0.624 0.624 0.127
Zr 0.000 0.000 0.000
Sb 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Li2CoSnO4.
The XRD pattern shows main peaks at: 19.8°(0.08), 23.4°(1.0), 30.2°(0.06), 36.4°(0.32), 37.0°(0.25), 40.3°(0.22), 43.2°(0.41), 49.7°(0.28), 55.8°(0.13), 58.1°(0.14), 60.5°(0.26), 62.7°(0.11), 68.0°(0.05), 73.1°(0.11), 74.7°(0.1), 77.2°(0.12).
Generate atomic structure description wit... | JVASP-43643 | 5.37 5.37 5.37
134 134 66
Li 0.250 0.750 0.500
Li 0.500 0.500 0.000
Co 0.750 0.250 0.500
Sn 0.000 0.000 0.000
O 0.505 0.005 0.500
O 0.230 0.230 0.000
O 0.995 0.495 0.500
O 0.770 0.770 -0.000 |
Below is a description of a material. | The chemical formula is: Li4H4Rh.
The XRD pattern shows main peaks at: 20.1°(1.0), 26.2°(0.94), 28.6°(0.36), 39.2°(0.83), 40.9°(0.13), 44.8°(0.1), 45.9°(0.26), 49.2°(0.2), 49.6°(0.17), 54.0°(0.12), 57.9°(0.21), 66.1°(0.18), 67.0°(0.09), 80.4°(0.05).
Generate atomic structure description with lattice lengths, angles, co... | JVASP-18464 | 4.04 4.86 4.86
80 65 65
Li 0.613 0.170 0.605
Li 0.387 0.830 0.395
Li 0.218 0.395 0.170
Li 0.782 0.605 0.830
H 0.932 0.799 0.336
H 0.068 0.201 0.664
H 0.268 0.664 0.799
H 0.732 0.336 0.201
Rh 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: Lu5NiPb3.
The XRD pattern shows main peaks at: 27.3°(0.18), 30.6°(0.19), 33.6°(1.0), 34.0°(0.8), 34.8°(0.37), 36.0°(0.07), 42.8°(0.09), 44.5°(0.16), 49.5°(0.15), 52.4°(0.28), 54.4°(0.09), 56.3°(0.11), 59.8°(0.08), 67.0°(0.17), 67.9°(0.11), 80.5°(0.08).
Generate atomic structure description with... | JVASP-86785 | 8.92 8.92 6.54
90 90 120
Lu 0.237 0.000 0.250
Lu 0.763 0.763 0.250
Lu 0.237 0.237 0.750
Lu 0.000 0.763 0.750
Lu 0.667 0.333 0.000
Lu 0.333 0.667 0.000
Lu 0.333 0.667 0.500
Lu 0.000 0.237 0.250
Lu 0.763 0.000 0.750
Lu 0.667 0.333 0.500
Ni 0.000 0.000 0.000
Ni 0.000 0.000 0.500
Pb 0.000 0.600 0.250
Pb 0.400 0.000 0.750
P... |
Below is a description of a material. | The chemical formula is: LiVOF3.
The XRD pattern shows main peaks at: 15.5°(0.84), 21.3°(0.17), 24.2°(0.79), 28.6°(1.0), 30.5°(0.36), 31.2°(0.24), 36.5°(0.14), 41.7°(0.47), 42.3°(0.44), 42.9°(0.34), 44.0°(0.15), 47.5°(0.1), 48.2°(0.06), 49.2°(0.18), 49.6°(0.13), 55.2°(0.31), 56.5°(0.32), 59.2°(0.11), 62.4°(0.08), 67.2°... | JVASP-48806 | 4.45 4.78 12.21
90 110 90
Li 0.957 0.747 0.945
Li 0.043 0.253 0.055
Li 0.957 0.753 0.445
Li 0.043 0.247 0.555
V 0.345 0.275 0.315
V 0.655 0.725 0.685
V 0.655 0.775 0.185
V 0.345 0.225 0.815
O 0.443 0.436 0.702
O 0.557 0.936 0.798
O 0.443 0.064 0.202
O 0.557 0.564 0.298
F 0.816 0.908 0.068
F 0.044 0.572 0.806
F 0.184 0.... |
Below is a description of a material. | The chemical formula is: FeSb2O6.
The XRD pattern shows main peaks at: 18.6°(0.05), 21.0°(0.14), 26.7°(1.0), 32.7°(0.05), 34.0°(0.77), 38.0°(0.2), 39.1°(0.06), 51.9°(0.74), 54.9°(0.18), 62.0°(0.14), 66.1°(0.21), 78.9°(0.12).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-89293 | 4.73 4.73 9.55
90 90 90
Fe 0.000 0.000 0.000
Fe 0.500 0.500 0.500
Sb 0.000 0.000 0.333
Sb 0.500 0.500 0.833
Sb 0.500 0.500 0.167
Sb 0.000 0.000 0.667
O 0.695 0.695 0.332
O 0.195 0.805 0.168
O 0.805 0.195 0.168
O 0.805 0.195 0.832
O 0.195 0.805 0.832
O 0.807 0.193 0.500
O 0.693 0.693 0.000
O 0.305 0.305 0.668
O 0.193 0.... |
Below is a description of a material. | The chemical formula is: Zr2Cu.
The XRD pattern shows main peaks at: 31.8°(0.22), 35.9°(0.41), 38.1°(1.0), 41.7°(0.26), 64.5°(0.11), 66.0°(0.09).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-98840 | 8.67 8.67 8.67
60 60 60
Zr 0.940 0.940 0.310
Zr 0.500 0.500 0.000
Zr 0.500 0.000 0.500
Zr 0.000 0.500 0.500
Zr 0.060 0.690 0.060
Zr 0.310 0.940 0.940
Zr 0.060 0.690 0.690
Zr 0.310 0.940 0.310
Zr 0.690 0.060 0.060
Zr 0.310 0.310 0.940
Zr 0.940 0.310 0.940
Zr 0.060 0.060 0.690
Zr 0.690 0.060 0.690
Zr 0.690 0.690 0.060
Zr... |
Below is a description of a material. | The chemical formula is: Ba4PdBr.
The XRD pattern shows main peaks at: 15.5°(0.16), 25.4°(0.17), 29.9°(1.0), 31.3°(0.48), 36.3°(0.09), 44.8°(0.07), 47.7°(0.35), 52.2°(0.33), 61.3°(0.12), 62.1°(0.21), 73.4°(0.22), 84.7°(0.07).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types... | JVASP-64823 | 7.01 7.01 7.01
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
Pd 0.000 0.000 0.000
Br 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: Ba4CaW.
The XRD pattern shows main peaks at: 15.5°(0.17), 18.0°(0.07), 25.5°(0.2), 30.0°(1.0), 31.4°(0.48), 36.4°(0.07), 40.9°(0.05), 45.0°(0.09), 47.9°(0.37), 52.4°(0.3), 61.6°(0.13), 62.4°(0.2), 73.7°(0.23), 85.1°(0.07).
Generate atomic structure description with lattice lengths, angles, coor... | JVASP-64115 | 6.98 6.98 6.98
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
W 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: BeCr4Sn.
The XRD pattern shows main peaks at: 22.6°(0.27), 26.2°(0.3), 37.3°(0.28), 44.1°(1.0), 46.2°(0.34), 59.1°(0.08), 60.8°(0.11), 67.3°(0.11), 72.0°(0.3), 79.6°(0.21), 85.5°(0.06).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-65115 | 4.82 4.82 4.82
60 60 60
Be 0.000 0.000 0.000
Cr 0.119 0.627 0.627
Cr 0.627 0.627 0.627
Cr 0.627 0.119 0.627
Cr 0.627 0.627 0.119
Sn 0.250 0.250 0.250 |
Below is a description of a material. | The chemical formula is: BaSrSc.
The XRD pattern shows main peaks at: 18.7°(0.61), 30.8°(1.0), 36.3°(0.36), 44.2°(0.2), 48.4°(0.17), 54.9°(0.37), 58.5°(0.13), 64.3°(0.12), 67.6°(0.13), 73.0°(0.17), 84.4°(0.07), 89.4°(0.21).
Generate atomic structure description with lattice lengths, angles, coordinates and atom types. | JVASP-64693 | 5.80 5.80 5.80
60 60 60
Ba 0.750 0.750 0.750
Sr 0.500 0.500 0.500
Sc 0.000 0.000 0.000 |
Below is a description of a material. | The chemical formula is: CeMg6Fe.
The XRD pattern shows main peaks at: 14.2°(0.89), 17.4°(0.27), 17.9°(0.5), 22.9°(0.49), 25.0°(0.32), 28.6°(0.19), 32.3°(0.33), 33.9°(0.85), 35.2°(0.51), 36.2°(0.49), 36.9°(0.16), 39.1°(0.15), 39.7°(1.0), 43.7°(0.12), 47.4°(0.19), 51.4°(0.34), 55.0°(0.16), 63.7°(0.14), 67.6°(0.26), 77.2... | JVASP-90634 | 6.84 5.59 4.96
90 90 114
Ce 0.126 0.813 0.250
Mg 0.625 0.314 0.250
Mg 0.625 0.811 0.250
Mg 0.347 0.179 0.750
Mg 0.347 0.668 0.750
Mg 0.931 0.216 0.750
Mg 0.802 0.651 0.750
Fe 0.197 0.348 0.250 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.